pax_global_header00006660000000000000000000000064150507074130014514gustar00rootroot0000000000000052 comment=a052d5a88612d1f625318ad12bda40d36547e0b9 moltemplate-2.22.4/000077500000000000000000000000001505070741300141265ustar00rootroot00000000000000moltemplate-2.22.4/.circleci/000077500000000000000000000000001505070741300157615ustar00rootroot00000000000000moltemplate-2.22.4/.circleci/config.yml000066400000000000000000000011621505070741300177510ustar00rootroot00000000000000 version: 2.1 orbs: python: circleci/python@1.5.0 jobs: build-and-test: executor: python/default steps: - checkout #- python/load-cache #- python/install-deps #- python/save-cache - run: git clone https://github.com/kward/shunit2 tests/shunit2 - run: pip install . --user - run: bash tests/test_read_coords_pdb.sh - run: bash tests/test_ltemplify.sh - run: bash tests/test_oplsaa.sh - run: bash tests/test_compass.sh - run: bash tests/test_molc.sh - run: python tests/test_genpoly_lt.py workflows: main: jobs: - build-and-test moltemplate-2.22.4/.github/000077500000000000000000000000001505070741300154665ustar00rootroot00000000000000moltemplate-2.22.4/.github/workflows/000077500000000000000000000000001505070741300175235ustar00rootroot00000000000000moltemplate-2.22.4/.github/workflows/codeql-analysis.yml000066400000000000000000000044411505070741300233410ustar00rootroot00000000000000# For most projects, this workflow file will not need changing; you simply need # to commit it to your repository. # # You may wish to alter this file to override the set of languages analyzed, # or to provide custom queries or build logic. # # ******** NOTE ******** # We have attempted to detect the languages in your repository. Please check # the `language` matrix defined below to confirm you have the correct set of # supported CodeQL languages. # name: "CodeQL" on: push: branches: [ master ] pull_request: # The branches below must be a subset of the branches above branches: [ master ] schedule: - cron: '41 8 * * 5' jobs: analyze: name: Analyze runs-on: ubuntu-latest permissions: actions: read contents: read security-events: write strategy: fail-fast: false matrix: language: [ 'python' ] # CodeQL supports [ 'cpp', 'csharp', 'go', 'java', 'javascript', 'python', 'ruby' ] # Learn more about CodeQL language support at https://git.io/codeql-language-support steps: - name: Checkout repository uses: actions/checkout@v2 # Initializes the CodeQL tools for scanning. - name: Initialize CodeQL uses: github/codeql-action/init@v1 with: languages: ${{ matrix.language }} # If you wish to specify custom queries, you can do so here or in a config file. # By default, queries listed here will override any specified in a config file. # Prefix the list here with "+" to use these queries and those in the config file. # queries: ./path/to/local/query, your-org/your-repo/queries@main # Autobuild attempts to build any compiled languages (C/C++, C#, or Java). # If this step fails, then you should remove it and run the build manually (see below) - name: Autobuild uses: github/codeql-action/autobuild@v1 # ℹ️ Command-line programs to run using the OS shell. # 📚 https://git.io/JvXDl # ✏️ If the Autobuild fails above, remove it and uncomment the following three lines # and modify them (or add more) to build your code if your project # uses a compiled language #- run: | # make bootstrap # make release - name: Perform CodeQL Analysis uses: github/codeql-action/analyze@v1 moltemplate-2.22.4/.gitignore000066400000000000000000000064211505070741300161210ustar00rootroot00000000000000# from https://github.com/github/gitignore/blob/master/Python.gitignore # Byte-compiled / optimized / DLL files __pycache__/ *.py[cod] *$py.class # C extensions *.so # Distribution / packaging .Python env/ build/ develop-eggs/ dist/ downloads/ eggs/ .eggs/ lib/ lib64/ parts/ sdist/ var/ wheels/ *.egg-info/ .installed.cfg *.egg # PyInstaller # Usually these files are written by a python script from a template # before PyInstaller builds the exe, so as to inject date/other infos into it. *.manifest *.spec # Installer logs pip-log.txt pip-delete-this-directory.txt # Unit test / coverage reports htmlcov/ .tox/ .coverage .coverage.* .cache nosetests.xml coverage.xml *,cover .hypothesis/ # Ignore the contents of the "shunit2" bash unit testing tool directory # (This directory is generated automatically by .travis.yml.) shunit2/ # Translations *.mo *.pot # Django stuff: *.log local_settings.py # Flask stuff: instance/ .webassets-cache # Scrapy stuff: .scrapy # Sphinx documentation docs/_build/ # PyBuilder target/ # Jupyter Notebook .ipynb_checkpoints # pyenv .python-version # celery beat schedule file celerybeat-schedule # dotenv .env # virtualenv .venv/ venv/ ENV/ # Spyder project settings .spyderproject # Rope project settings .ropeproject # text-editor temporary files: *~ # misc rubbish deleteme* DELETEME* ######## files specific to moltemplate and lammps ######## # latex/bibtex temporary files for the moltemplate manual: moltemplate_manual*.aux moltemplate_manual*.bbl moltemplate_manual*.blg moltemplate_manual*.log moltemplate_manual*.out moltemplate_manual*.toc ######## files created by running LAMMPS: ######## log.lammps log.cite traj*.lammpstrj ######## files generated by running moltemplate: ######## system.data system.in system.in.init system.in.settings system.in.charges system.in.transitions system.psf ttree_assignments.txt output_ttree/ # Sections from the LAMMPS data file generated by moltemplate.sh "Data Header"* "Data Atoms"* "Data Masses"* "Data Velocities"* "Data Bonds"* "Data Bond List"* "Data Bonds AtomId AtomId"* "Data Angles"* "Data Dihedrals"* "Data Impropers"* "Data Bond Coeffs"* "Data Angle Coeffs"* "Data Dihedral Coeffs"* "Data Improper Coeffs"* "Data Pair Coeffs"* "Data PairIJ Coeffs"* # interactions-by-type (not id. This is not part of the LAMMPS standard.) "Data Charge By Bond"* "Data Bonds By Type"* "Data Angles By Type"* "Data Dihedrals By Type"* "Data Impropers By Type"* # class2 data sections "Data BondBond Coeffs"* "Data BondAngle Coeffs"* "Data MiddleBondTorsion Coeffs"* "Data EndBondTorsion Coeffs"* "Data AngleTorsion Coeffs"* "Data AngleAngleTorsion Coeffs"* "Data BondBond13 Coeffs"* "Data AngleAngle Coeffs"* # sections for non-point-like particles: "Data Ellipsoids"* "Data Lines"* "Data Triangles"* # periodic boundary conditions "Data Boundary"* # Sections from the LAMMPS input script(s) generated by moltemplate.sh "In Init"* "In Settings"* "In Coords"* "In Charges"* #temporary file created by moltemplate.sh for storing coordinates tmp_atom_coords.dat # Delete some additional files that are created by testing some of the examples: ndmansfield_src/ ndmansfield ndautocrr_src/ ndautocrr adjacency_ubin_src/ adjacency_ubin # VMD command files whicy are typically automatically generated by moltemplate: vmd_commands.tcl moltemplate-2.22.4/INSTALL.md000066400000000000000000000242601505070741300155620ustar00rootroot00000000000000Moltemplate Installation ==================== Before you install moltemplate, [you must install BASH, python](#OS-specific-suggestions). Then, download moltemplate using: ``` git clone https://github.com/jewettaij/moltemplate DESTINATION_DIRECTORY ``` *(If you don't have git installed, you can also visit the [web site](https://github.com/jewettaij/moltemplate), click on the green "Code" button on the upper-right, select the "Download ZIP" menu option, and unpack the file.)* There are **two ways** to install moltemplate: 1) using pip 2) editing your .bashrc file Use one method or the other *(not both)*. ## Installation method 1: *Using pip* If you are familiar with *pip*, then enter the directory where this README file is located: ``` cd DESTINATION_DIRECTORY ``` and install moltemplate using *pip3* (which is sometimes also called "*pip*"): ``` pip3 install . # (or "pip", if that fails) ``` If that fails (with both "pip" and "pip3"), then try this instead: ``` pip3 install . --user # (or "pip", if that fails) ``` This will install moltemplate for a single user. If you are on a shared computer and you want to install moltemplate system-wide, then use: ``` sudo pip3 install . # (or "pip", if that fails) ``` Later, you can uninstall moltemplate using: ``` pip3 uninstall moltemplate # (use "pip" and/or prepend "sudo" if you did that earlier) ``` ### Troubleshooting (method 1) Again, if you get the error "command not found", try using "pip" instead of "pip3". ### Details (method 1) When users have difficulty installing moltemplate, it is usually for one of these reasons: - They have not installed BASH (a.k.a. Xcode, WSL, linux, etc...). - The computer has an old version of python (before python 3). - pip and pip3 are missing. (This is very common.) - There are multiple conflicting versions of python and pip installed. Once these issues are fixed, installing moltemplate is easy. Unfortunately, there are several different versions of "python" and "pip", and they go by different names whose meaning is not consistent. Furthermore, many computers come with python installed but lack "pip" (or "pip3"). In that case, you can use the official package management system on your computer to install "pip3" (or "pip"). Alternatively, you can try installing the [anaconda version of python](https://anaconda.com). *Anaconda python* is recommended because it automatically includes *numpy*, and it will also automatically update your [PATH](http://www.linfo.org/path_env_var.html) for you so that *pip* works correctly. *(Note that if you installed anaconda then use "pip", not "pip3" in the commands above.)* Some computers have both "pip" and "pip3" installed. In that case, "pip" and "pip3" may refer to different programs. This usually happens when there are multiple conflicting versions of python installed on your computer, and it is the most frequent reason for moltemplate installation failure. You must choose the version ("pip" or "pip3") which corresponds to the version of python that moltemplate is using. To do that, enter: ``` which python3 which pip3 ``` If this returns "/usr/bin/python3" and "/usr/bin/pip3" then it is probably safe to use "pip3" in the commands above (because in this example, both "python3" and "pip3" share the same path). If "which python3" returns something ending in "anaconda3/bin/python3" then try using "pip" (instead of "pip3") in the commands above. On the other hand, if "which python3" fails to return anything, try entering: ``` which python which pip ``` If this returns "/usr/bin/python" and "/usr/bin/pip" then it is probably safe to use "pip" in the commands above. In that case, try entering: ``` python --version ``` If this returns "Python 2.7.13" or something lower, I recommend upgrading to a newer version of python. (Python versions below 3 are no longer supported by "pip" and may cease to work in the future. Anaconda comes with the latest stable version of python and you can install it with or without admin privileges.) #### *Optional: Use a python virtual environment* Once you have *python* and *pip* (or *python3* and *pip3*) installed, it's never a bad idea to install moltemplate into a temporary python "virtual environment". In a virtual environment, it should not be necessary to use "sudo" or "--user" to get around permissions issues that sometimes occur when using *pip*. (You can also uninstall moltemplate cleanly simply by deleting the directory that stores the virtual environment where it was installed. That directory is named "venv" in the example below.) Although using a virtual python environment should not be necessary, if you are curious how to do it then try downloading moltemplate to "~/moltemplate", and run these commands: ``` cd ~/moltemplate python3 -m venv venv #(or "virtualenv venv" if that fails) # This will create a local directory named "venv". # You must "activate" your environment before use: source venv/bin/activate # Then install moltemplate into this environment: pip3 install . #(or "pip" if that fails) # (Now do something useful with moltemplate...) ``` Note that if you use a virtual environment, you will have to enter "source ~/moltemplate/venv/bin/activate" into a terminal before you use that terminal to run moltemplate. Virtual environments are [explained here](https://docs.python.org/3/tutorial/venv.html) If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable. Instructions for doing that are included below. (Either way, you must have a working version of python or python3 installed.) ## Installation method 2: *Editing .bashrc* Alternatively, you can edit your $PATH environment variable manually to include the subdirectory where the "moltemplate.sh" script is located, as well as the subdirectory where most of the python scripts are located. Suppose the directory with this README file is named "moltemplate" and is located in your home directory: If you use the *BASH* shell, typically you would edit your `~/.bashrc` file and add the following lines to the end of the file: ``` export PATH="$PATH:$HOME/moltemplate/moltemplate" export PATH="$PATH:$HOME/moltemplate/moltemplate/scripts" ``` (Some people prefer to put these lines in their `~/.profile`, or `~/.bash_profile` files instead `~/.bashrc`. This should work also.) If you use the *TCSH* shell, typically you would edit your `~/.cshrc`, `~/.tcshrc` or `~/.login` files to contain the following lines: ``` setenv PATH "$PATH:$HOME/moltemplate/moltemplate" setenv PATH "$PATH:$HOME/moltemplate/moltemplate/scripts" ``` After making these changes, you may need to start a new terminal (shell) for the changes to take effect. If you do not know what a `PATH` environment variable is and are curious, read: http://www.linfo.org/path_env_var.html (I receive this question often.) *(Warning: Do not install moltemplate this way if you are using "vipster", "cellpack2moltemplate", or other software that has a moltemplate python dependency. In order to be able to be able to run "import moltemplate" within python, as those programs do, moltemplate must be installed using pip or pip3.)* # OS specific suggestions ## Linux installation suggestions Most popular linux distributions include all of the needed prerequisites, except for "pip3" (or "pip"). Enter "pip3" into the terminal. If it returns "command not found" then try again with "pip". If that also fails, then use the package management system for your linux distribution (eg "apt", "yum", ...) to install "pip3" or "pip". (Eg. for ubuntu linux, use "sudo apt install python3-pip".) Alternatively, you can install the [anaconda version of python](https://anaconda.com) in linux, windows, and macOS. Anaconda python includes pip and numpy by default. ## MacOS installation suggestions Although I have never tried this, the BASH shell, python, and pip prerequisites can be installed using Homebrew (or XCODE). However the anaconda version of python and pip is also available for mac OS, and it may be more reliable than the python version included with XCODE or Homebrew. *(Note: BASH can be installed using 3rd-party tools like "brew" if it is not included with the operating system by default.)* ## WINDOWS installation suggestions You can install both moltemplate and LAMMPS in windows, but you will first need to install the BASH shell environment on your computer. I recommend installing either [Windows Subsystem for Linux (WSL2)](https://docs.microsoft.com/en-us/windows/wsl/install-win10), ***or*** [virtualbox](https://www.virtualbox.org) (In the later case, you will also need to install a linux distribution, preferably with a lightweight desktop such as [xubuntu](https://xubuntu.org).) Alternatively, you can try [Hyper-V](https://www.nakivo.com/blog/run-linux-hyper-v/) or (if you have an older version of windows) [CYGWIN](https://www.cygwin.com/). To use LAMMPS and moltemplate, you will also need to install (and learn how to use) a (unix-style) text editor. (Word, Wordpad, and Notepad will not work.) Popular graphical text editors include **Atom**, **Sublime**, **Notepad++**, and **VSCode**. Older, non-graphical programs include **vim**, **emacs**, **nano**, **ne**, and **jove**. WSL and virtualbox are virtual machines that allow you to run an alternate operating system from within windows. In this case that operating system is linux. The linux operating system includes the BASH shell and python (which moltemplate needs), as well as compilers such as g++ (which can be used for compiling LAMMPS from source), as well as the gdb debugger (which can be useful for understanding why LAMMPS is behaving strangely). It creates an ideal environment for running LAMMPS and moltemplate. WSL and virtualbox also create an alternate filesystem inside windows where the linux operating system is stored. Software (like moltemplate and LAMMPS) that you install there can access the files in that filesystem. If you **are using WSL or WSL2**, then you should [use caution when using windows programs to edit your linux files](https://devblogs.microsoft.com/commandline/do-not-change-linux-files-using-windows-apps-and-tools/). Consequently, it might be safer to restrict yourself to using text editors which you have installed and can run from within the WSL or WSL2 environment. moltemplate-2.22.4/LICENSE.md000066400000000000000000000021271505070741300155340ustar00rootroot00000000000000MIT License Copyright (c) 2013, Andrew Jewett, University of California Santa Barbara Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. moltemplate-2.22.4/README.md000066400000000000000000000251511505070741300154110ustar00rootroot00000000000000[![CircleCI](https://circleci.com/gh/jewettaij/moltemplate.svg?style=svg)](https://circleci.com/gh/jewettaij/moltemplate) [![CodeQL](https://github.com/jewettaij/moltemplate/actions/workflows/codeql-analysis.yml/badge.svg)](https://github.com/jewettaij/moltemplate/actions/workflows/codeql-analysis.yml) [![Requires Python 3.4+](https://img.shields.io/badge/Python-3.4+-blue.svg?logo=python&logoColor=white)](https://python.org/downloads) [![PyPI - Version](https://img.shields.io/pypi/v/moltemplate)](https://pypi.org/project/moltemplate/) [![PyPI Downloads](https://img.shields.io/pepy/dt/moltemplate)](https://pepy.tech/projects/moltemplate) [![Conda Downloads](https://img.shields.io/conda/dn/conda-forge/moltemplate?logo=condaforge&color=blue&label=Conda)](https://anaconda.org/conda-forge/moltemplate) [![Paper](https://img.shields.io/badge/J.MolBiol-2021.5.28-blue?logo=elsevier&logoColor=white)](https://doi.org/10.1016/j.jmb.2021.166841) [![Website](https://img.shields.io/website?down_color=orange&down_message=moltemplate.org%20offline&up_color=green&up_message=online&url=https%3A%2F%2Fmoltemplate.org)](https://moltemplate.org) Moltemplate =========== ## Description [Moltemplate](https://moltemplate.org) is a *general* cross-platform text-based molecule builder for [**LAMMPS**](https://lammps.sandia.gov). Moltemplate was intended for building custom coarse-grained molecular models, but it can be used to prepare realistic all-atom simulations as well. It currently supports the [**ATB**](https://atb.uq.edu.au) molecule database, the [**OPLSAA**(2023)](https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602), [**OPLSUA**(2008)](./examples/all_atom/legacy_force_field_examples/force_field_OPLSUA_united_atom_2008), [**LOPLS**(2015)](https://doi.org/10.1021/acs.jpcb.5b08569), [**AMBER**(GAFF,GAFF2)](./examples/all_atom/force_field_AMBER), [**DREIDING**](./examples/all_atom/force_field_DREIDING), [**COMPASS**](./examples/all_atom/force_field_COMPASS), [**TraPPE**(1998)](./examples/coarse_grained/solvent_models/manybodywaterMW+hydrocarbonsTraPPE), [**EFF**](./examples/misc_examples/explicit_electrons/eff_CH4), force fields, and the [**MOLC**](https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp04120f), [**mW**](https://doi.org/10.1021/jp805227c), [**ELBA**(water)](./examples/coarse_grained/solvent_models/ELBAwater%2Bmethanol), and [**oxDNA2**](https://dna.physics.ox.ac.uk/index.php/DNA_model_introduction), molecular models (and others). (New force fields and examples are added continually by users.) Moltemplate is inter-operable with [**ATB**](https://atb.uq.edu.au), [**Open Babel**](https://open-babel.readthedocs.io/en/latest/FileFormats/The_LAMMPS_data_format.html), [**AmberTools**](https://ambermd.org/AmberTools.php), [**LigParGen**](https://moltemplate.org/doc/moltemplate_talk_2019-8-15.pdf#page=191), [**RED-server**](https://upjv.q4md-forcefieldtools.org), [**VMD**](https://www.ks.uiuc.edu/Research/vmd), [**topotools**](https://sites.google.com/site/akohlmey/software/topotools/tutorial-introduction), [**PACKMOL**](http://m3g.iqm.unicamp.br/packmol/home.shtml), [**EMC**](http://montecarlo.sourceforge.net/), [**CellPACK**](http://www.cellpack.org), [**Vipster**](https://sgsaenger.github.io/vipster), [**struc2lammpsdf**](https://nanohub.org/resources/struc2lammpsdf), and any other program that generates [**MOL2**](https://github.com/UnixJunkie/mol2-file-format-spec/blob/master/mol2.pdf) or [**LAMMPS DATA**](https://docs.lammps.org/2001/data_format.html) (.lmpdat) files *(by using the [mol22lt.py](https://github.com/jewettaij/moltemplate/blob/master/doc/doc_mol22lt.md) and [ltemplify.py](https://github.com/jewettaij/moltemplate/blob/master/doc/doc_ltemplify.md) file converters)*. This repository contains 3 folders: - [moltemplate](./moltemplate/): source code and force fields - [doc](./doc/): documentation for moltemplate.sh, ltemplify.py, genpoly_lt.py, etc.. - [examples](./examples/): examples built with moltemplate ### Documentation The best way to learn how to use moltemplate is to find an example which is similar to the system that you wish to simulate and modify it. This repository includes approximately 50 [examples](./examples). Some of the moltemplate examples are also demonstrated (with pictures) [here](https://moltemplate.org/examples.html). All moltemplate users should read chapter 4 of the [reference manual](https://moltemplate.org/doc/moltemplate_manual.pdf#section.4) *(It's only 6 pages long. The first 3 chapters can be skipped.)* Chapters 6, 7, and 5.1-5.3 also also recommended. *(13 pages.)* In addition, there are also several [talks/tutorials](https://moltemplate.org/doc/talks.html) online. ### Strategies for preparing all-atom simulations Moltemplate was originally designed for preparing coarse-grained simulations. Fully atomistic simulations usually require choosing force-field specific atom types ("atom typing"), and the calculation of atomic charge. Moltemplate [does not do this](https://moltemplate.org/force_field_recommendations.html). Moltemplate also does not repair incomplete PDB files. To get around these limitations: * Users can use use *3rd-party molecule-builder tools* such as: the [ATB](https://atb.uq.edu.au) database (LT format), [AmberTools](https://ambermd.org/AmberTools.php) (MOL2 format), [LigParGen](https://moltemplate.org/doc/moltemplate_talk_2019-8-15.pdf#page=190) (DATA format), [OpenBabel](https://open-babel.readthedocs.io/en/latest/FileFormats/The_LAMMPS_data_format.html "Convert 3rd party sim files to LAMMPS DATA format"), and [EMC](http://montecarlo.sourceforge.net/) (DATA format). These tools can generate MOL2 or LAMMPS-DATA files which can be converted into moltemplate format (LT format) using [mol22lt.py](./doc/doc_mol22lt.md#mol22ltpy) or [ltemplify.py](./doc/doc_ltemplify.md#ltemplifypy). *(If you want to try and select the atom types manually instead of using 3rd-party tools, read [these suggestions](https://moltemplate.org/force_field_recommendations.html).)* Alternatively, users can use the [DREIDING force field](./examples/all_atom/force_field_DREIDING) which has relatively simple [atom type rules](./doc/DREIDING_Label_Manual.pdf). * For atomic partial charges the [RED-server](https://upjv.q4md-forcefieldtools.org) is useful (which can generate a MOL2 file), *in addition to the tools listed above*. Alternatively, users can try using LAMMPS' built-in [fix qeq](https://docs.lammps.org/fix_qeq.html) feature. ## Typical usage ``` moltemplate.sh [-atomstyle style] [-pdb/-xyz coord_file] [-vmd] system.lt ``` ## Installation Instructions Moltemplate depends on other software to work (such as BASH, python3, pip3, *or* conda). Once these dependencies have been met, installing moltemplate is relatively easy. However many users find it difficult to install these prerequisites correctly. A detailed installation guide is located [here](./INSTALL.md). ### Installation for conda users If you have installed conda, you can download moltemplate using: ``` conda install conda-forge::moltemplate ``` This will omit the [moltemplate examples](./tree/master/examples) and [documentation](./tree/master/doc). You can browse examples [online](./tree/master/examples) and/or download them using: ``` git clone https://github.com/jewettaij/moltemplate DESTINATION_DIRECTORY ``` ### Installation for pip users You can download moltemplate using: ``` git clone https://github.com/jewettaij/moltemplate DESTINATION_DIRECTORY ``` *(See below if you don't have git installed.)* Then enter the directory where this README file is located: ``` cd DESTINATION_DIRECTORY ``` ...and run the following command: ``` pip3 install . # (or "pip", if that fails) ``` *(Note: In some environments, "pip3" is called "pip" instead.)* If the command above fails (with both "pip" and "pip3"), then try this instead: ``` pip3 install . --user # (or "pip", if that fails) ``` This will install moltemplate for a single user. If you are on a shared computer and you want to install moltemplate system-wide, then use: ``` sudo pip3 install . # (or "pip", if that fails) ``` Later, you can uninstall moltemplate using: ``` pip3 uninstall moltemplate # (use "pip" and/or prepend "sudo" if you did that earlier) ``` If this fails then read the [installation troubleshooting guide](./INSTALL.md). This guide will offer several different installation methods and explain how to install the prerequisites needed. ***Note:*** *Alternatively, you can download and install moltemplate using a single command:* ``` pip3 install git+https://github.com/jewettaij/moltemplate.git # (or "pip", if that fails) ``` *...however this will omit all of the examples and documentation.* ## Web page Additional suggestions and supporting code can be found at: http://www.moltemplate.org ## Requirements Moltemplate requires BASH and Python (3.4+), NumPy, and can run on MacOS, linux, or windows. *(Note: On MacOS, it may eventually become necessary to use 3rd-party tools like "brew" to install BASH if apple removes BASH support in future updates. Python 2.7 may also work, but you must edit your [PATH](./INSTALL.md#Installation-method-2-Editing-bashrc) to install moltemplate instead of using pip/pip3. Pip no longer works with old versions of python.)* To use LAMMPS and moltemplate, you will also need to install (and learn how to use) a (unix-style) text editor. (Word, Wordpad, and Notepad will not work.) Popular graphical text editors include **Atom**, **Sublime**, **Notepad++**, and **VSCode**. Older, non-graphical programs include **vim**, **emacs**, **nano**, **ne**, and **jove**. (Apple's TextEdit can be used if you save the file as *plain text*.) ## License With the exception of one file ([ttree_lex.py](./moltemplate/ttree_lex.py)), moltemplate is available under the terms of the [MIT license](LICENSE.md). The remaining file, ([ttree_lex.py](./moltemplate/ttree_lex.py)), is a modified version of the [shlex.py](https://docs.python.org/3/library/shlex.html) module, which was released using the [PSF license](https://docs.python.org/3/license.html). Hence [ttree_lex.py](./moltemplate/ttree_lex.py) must also use this license. (*The PSF is not a copyleft license. It is similar to the BSD and MIT licenses and [is compatible with the the GPL license](https://docs.python.org/3/license.html).)* ## Citation If you find this program useful, please cite: *"Moltemplate: A Tool for Coarse-Grained Modeling of Complex Biological Matter and Soft Condensed Matter Physics", J. Mol. Biol., 2021, 433(11):166841, Jewett AI, Stelter D, Lambert J, Saladi SM, Roscioni OM, Ricci M, Autin L, Maritan M, Bashusqeh SM, Keyes T, Dame RT, Shea J-E, Jensen GJ, Goodsell DS* [https://doi.org/10.1016/j.jmb.2021.166841](https://doi.org/10.1016/j.jmb.2021.166841) moltemplate-2.22.4/doc/000077500000000000000000000000001505070741300146735ustar00rootroot00000000000000moltemplate-2.22.4/doc/DREIDING_Label_Manual.pdf000066400000000000000000005225541505070741300211640ustar00rootroot00000000000000%PDF-1.5 % 19 0 obj << /Linearized 1 /L 173420 /H [ 908 156 ] /O 23 /E 94326 /N 3 /T 173037 >> endobj 20 0 obj << /Type /XRef /Length 74 /Filter /FlateDecode /DecodeParms << /Columns 5 /Predictor 12 >> /W [ 1 3 1 ] /Index [ 19 46 ] /Info 17 0 R /Root 21 0 R /Size 65 /Prev 173038 /ID [<5b1c97917685178828266a9f40e874c1><6962426071e10ece2d77f58d48a6621f>] >> stream xcbd`g`b``8 "lc8.@ "e7U $uc 8IT endstream endobj 21 0 obj << /Pages 42 0 R /Type /Catalog >> endobj 22 0 obj << /Filter /FlateDecode /S 56 /Length 78 >> stream xc```m Pf3DXpi``>D\PP`y*q{eSo00 endstream endobj 23 0 obj << /Contents 24 0 R /MediaBox [ 0 0 595.276 841.89 ] /Parent 42 0 R /Resources 34 0 R /Type /Page >> endobj 24 0 obj << /Filter /FlateDecode /Length 3744 >> stream xZrV+j,tmp@2@(L rl Ԓ#3xw9j }-ף^7&ݙ<&;q]nJ_ovm5W.їwJ~_\],[yzګ}- d;c2M-CH8qqQZPM}mմswmi..,};4ԷyԏT4GqjTEu͏W,GoFv;hv&. mF7 Di-vgL)e4Wx^9MCCLt8bWef3:$1*IDC6^҂dv%" þ>1n2Nf@3ʢ=ضn hQXa\yR̎ ;%-K}i EEqBVF&Z]0Rߍ@[@zcr<bK?4wM7pD@*zSY}&T?j@+|!D'uUmTr|X me6Xg8{Ox)Rj.r AMfd0eEk x͗nQXkV?M)<u)oyIf/KV`<ܲ. {F޲E.]"PHvuWw8܎K>Vhg?/A5sY8S-z E'$.(6I4%M2N]~зLl/}9NO"0nA6" @ *c3" 16lpꐿH)zb &w˕YqGPؠcak‘ci&Nuo8;r m6!Ia>^7_sKA[GEEc-֛"E$]ƹ:xS':1P5 d{U_BîDU0w nQ5;4jo2qOGOJT9"\#kAQ|TTIM2SKMn=V 'I:F,L3o񴩇uhf z@u̼q7'C՟]$tQN:L2.w2!nE& fpɨ/I} ` 04ۇ˘T2gjK%_iP.tO6[O:GrTDJ; !%K=L9iz}dA%ݬɺNL|V$Hml'%{bu_dnBg r`P/yz ] G#-!Ǜ%5YsߒZA֐ض 4=\O7{eMl|Ccb\t@bi+D̾^b>HDz'阄 On5sO1"Qb7xFJRܷK"έZG>3ͷO웵>> stream xP-$kN4иkp'C\$!ydf{Uݽ^YPkHX:e,)MN;;+;;' 6Fq9E\_lf/<G0@dgp H,*EG0F q})z   da^*Z-@@WJA/l$je`x\m@ h =0@d(4m˟v-G+W3bY./n`K R Ps$+I`u6V;G X5YeVWOWf7% dofBs3es\]X]@GdeR@ A˱{yv`G_ =TbBf t𰳳 p ^N?/89:^/?(>.f@+ o#%`QbZ_.h?yY:qlj2*LNOR `x~E W*6rJik7KE@?n?B;Mېn?/‹f\_Y% f/{ A. 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THIS SOFTWARE IS EXPERIMENTAL AS OF 2022-8-24* ## Usage: ``` amber2lt.py \ --in AMBER_FILE \ --name FORCE_FIELD_NAME \ [--out MOLTEMPLATE_FILE.lt] ``` ## Examples ### Example 1 Convert the GAFF force field from a file named "gaff.dat" into moltemplate format ("gaff.lt") ``` amber2lt.py --in gaff.dat --name GAFF --out gaff.lt ``` Later on, you can create molecule definition files (eg "benzene.lt") which refer to the force field you have just converted. For example: ``` #---- "benzene.lt" file ----- import "gaff.lt" Benzene inherits GAFF { write('Data Atoms') { $atom:c1 $mol @atom:ca -0.115 -0.739 1.189 -0.00733 $atom:c2 $mol @atom:ca -0.115 0.614 1.208 0.35167 : : : } write("Data Bond List") { $bond:b1 $atom:C1 $atom:C2 : } } ``` ### Example 2: Suppose when you run AmberTools, it creates a file named "benzene.mol2" and "benzene.frcmod". You can use *amber2lt.py* and *mol22lt.py* to create all of the moltemplate files you need this way: ``` amber2lt.py --in benzene.frcmod --name MyForceField \ >> my_force_field.lt mol22lt.py --in benzene.mol2 \ --out benzene.lt \ --name Benzene \ --ff MyForceField \ --ff-file my_force_field.lt ``` In this case, the "benzene.lt" file generated by *mol22lt.py* would resemble this file: ``` import "my_force_field.lt" Benzene inherits MyForceField { write('Data Atoms') { $atom:c1 $mol @atom:ca -0.112739 -0.739 1.189 -0.00733 $atom:c2 $mol @atom:ca -0.112739 0.614 1.208 0.35167 : : : } write("Data Bond List") { $bond:b1 $atom:C1 $atom:C2 : } } ``` If you have multiple molecules, you can repeat this process for each of them. (Each time, you do, your "my_force_field.lt" file will grow larger and larger as *amber2lt.py* appends more and more atom types and interaction types to the existing file. *If you need to make changes to the original FRCMOD file, remember to delete the "my_force_field.lt" file before you start over again.*) ## Arguments ### --in AMBER_FILE Specify the name of the AMBER force-field file you want to convert (eg. "gaff.dat" or "benzene.frcmod"). *If omitted, the terminal (stdin) is used by default.* ### --out MOLTEMPLATE_FILE.lt Specify the name of the moltemplate file (LT file) you want to create. (eg. "gaff.lt"). *If omitted, the terminal (stdout) is used by default.* ### --name FORCE_FIELD_NAME The name of force field you want to create. (This is not necessarily the same as the file name containing the force field.) Suppose the name of the force field is "GAFF". Later on, when you define molecules that use this force field, you will refer to it this way "MoleculeName inherits GAFF {..." ## Optional Arguments AMBER .DAT and FRCMOD files are divided into multiple sections containing mass, bond, angle, dihedral, improper, and nonbonded (pair) interactions. Unfortunately, available documentation describing the file format is somewhat ambiguous about where these sections begin and end. The "amber2lt.py" attempts to guess where each section is, however it sometimes fails. When this happens, the conversion will fail. You can get around this problem by manually dividing the original file into seperate files containing only the lines of text that are relevant for that section. Then you can pass these files individually to the *amber2lt.py* program using the following arguments: ### --mass mass.txt ### --bond bond.txt ### --angle angle.txt ### --dihedral dihedral.txt ### --improper improper.txt ### --pair pair.txt Once you have specified the text in these files, the "amber2lt.py" usually succeeds in the conversion. Each file must not contain any blank lines or irrelevant text. *Note that if you supply one of these arguments, you must supply all of them.* ## Python API It is possible to access the functionality of *amber2lt.py* from within python. Example: ```python import moltemplate # Open the file you want to convert with open('gaff.dat', 'r') as file_in: lines_in = file_in.readlines() # Now create a new moltemplate file lines_out = ConvertAmber2Lt(object_name, lines_in) # Write the contents of the new file with open('gaff.lt', 'w') as file_out: file_out.write(''.join(output_lines)) # Alternatively, if you have loaded each section of the the AMBER file into # different lists of lines (eg "lines_mass", "lines_bond", ...) # then you can do the conversion this way: # lines_out = ConvertAmberSections2Lt(object_name, # lines_mass, # lines_bond, # lines_angle, # lines_dihedral, # lines_improper, # lines_pair) ``` moltemplate-2.22.4/doc/doc_cleanup_moltemplate.md000066400000000000000000000050301505070741300220720ustar00rootroot00000000000000cleanup_moltemplate.sh =========== ## Description **cleanum_moltemplate.sh** is a simple script which attempts to discard sections of the LAMMPS DATA file and INPUT scripts which contain definitions of atom types, bond types, angle types, dihedral types, or improper types which are not needed in the current simulation. It is assumed that the LAMMPS DATA and INPUT files that you are simplifying were created by moltemplate.sh. However this is not required. (Read the [*Limitations*](#Limitations) below.) For most files, this process is automatic. However sometimes additional manual editing is necessary. Again, be sure to read the [*Limitations*](#Limitations) below. ## Usage ``` cleanup_moltemplate.sh [-base BASE_NAME] [-ignore-comments] ``` ## Typical usage ``` cleanup_moltemplate.sh # (no arguments) ``` ## Optional Arguments ### -base BASE_NAME By default, this script assumes that your LAMMPS DATA file is named "system.data", and your LAMMPS INPUT scripts have names beginning with "system.in.". If these files begin with a different string (eg \"BASE_NAME\"), then you run cleanup_moltemplate.sh with the "-base BASE_NAME" argument *(Note that the beginning of all of these file names must agree.)* ### -ignore-comments By default, this program will attempt to infer atom type names from comments that are added to the "Masses" section of the DATA file (which are usually automatically generated by moltemplate.sh by default). This might cause problems if you have placed your own comments in the "Data Masses" section of your LT files because spaces in atom type names will often confuse moltemplate.sh You can get around this issue by using the "-ignore-comments" argument, which will replace all of the atom type names with "type1", "type2", ... ``` cleanup_moltemplate.sh -ignore-comments ``` ## Limitations If there are multiple input scripts, then the input script which specifies the atom_style, pair_style, bond_style, angle_style, dihedral_style, and improper_style (if applicable) should appear first when listed alphabetically. IE. The name of that file must be earlier than the names of the other files, lexicographically. This program uses "ltemplify.py" to parse these files and discard unused atom types. Consequently is subject to the same limitations that "ltemplify.py" has. As of 2020-10-10, this includes the inability to understand many-body pair styles. It also sometimes has difficulty understanding "*" wildcards when they appear inside "coeff" commands. (See the [ltemplify.py documentation](doc_ltemplify.md) for details.) moltemplate-2.22.4/doc/doc_dump2data.md000066400000000000000000000226121505070741300177260ustar00rootroot00000000000000dump2data.py =========== ## Description **dump2data.py** is a tool to extract coordinates from LAMMPS "dump" (trajectory) files. It was originally designed to convert snapshots from trajectory files into LAMMPS DATA format (for restarting a simulation from where it left off). However it also reads and writes .XYZ and .RAW (simple 3-column text format) coordinate files. Although it was written in python, **dump2data.py** is a stand-alone executable intended to be run from the terminal (shell). *It has not been optimized for speed.* ## Comparison with pizza.py **dump2data** duplicates some of the tools in [pizza.py,](http://pizza.sandia.gov/doc/Manual.html). If you are willing to learn python, **pizza.py** can handle more some dump files which might cause **dump2data.py** to crash. It includes support for a wider variety of atom styles (eg "atom_style tri"). **dump2data.py** is maintained by the moltemplate developers. **pizza.py** is maintained by the lammps developers. **pizza.py** may be faster than **dump2data.py** (dump2data.py has not been optimized for speed). ## Arguments ``` dump2data.py [old_data_file] \ [-raw] \ [-xyz] \ [-t time] \ [-tstart ta] [-tstop tb] \ [-last] \ [-interval n] \ [-type atom_types] \ [-id atom_ids] \ [-mol mol_ids] \ [-multi] \ [-center] \ [-scale x] \ [-atomstyle style] \ [-xyz-id] \ [-xyz-mol] \ [-xyz-type-mol] \ < DUMP_FILE > OUTPUT_FILE ``` ## Examples ### Example creating RAW (3-column ascii text) coordinate files If your LAMMPS dump file is named "traj.lammpstrj", you can extract the coordinates this way: ``` dump2data.py -raw < traj.lammpstrj > traj.raw ``` The resulting file ("traj.raw") will look like this: ``` -122.28 -19.2293 -7.93705 -121.89 -19.2417 -8.85591 -121.6 -19.2954 -7.20586 : : : -121.59 -20.3273 -2.0079 -122.2 -19.8527 -2.64669 -120.83 -19.7342 -2.2393 : : : ``` (Note: Blank lines are used to delimit different frames in the trajectory. If you only want a single frame from the trajectory, you can specify it using the -t or -last arguments. Alternately you can use the *head* and *tail* unix commands to extract a portion of the trajectory file containing the frame you are interested in beforehand.) To limit the output to consider only atoms of a certain type, (for example, atom types 1,3,5,6, and 7), you can use the *"-type LIST"* argument (for example "-type 1,3,5-7"). You can also restrict the output to atoms or molecules with a certain range of ID numbers using the "-id" and "-mol" arguments. *(These arguments have have no effect if you are creating a ".data" file. They only work if you are using the '-raw' or '-xyz' arguments.)* ### Example creating XYZ (4-column ascii text) coordinate files You can extract the coordinates using the .XYZ format this way: ``` dump2data.py -xyz < traj.lammpstrj > traj.xyz ``` This generates a 4-column text file containing the atom-type (first column) followed by the xyz coordinates on each line of each atom (sorted by atomid). (If you prefer the first column to be something else, you can use the "-xyz-id", "-xyz-mol", and "-xyz-type-mol" arguments instead.) If there are multiple frames in the trajectory file, it will concatenate them together this way: ``` 8192 LAMMPS data from timestep 50000 5 -122.28 -19.2293 -7.93705 3 -121.89 -19.2417 -8.85591 7 -121.6 -19.2954 -7.20586 : : : : 8192 LAMMPS data from timestep 100000 5 -121.59 -20.3273 -2.0079 3 -122.2 -19.8527 -2.64669 7 -120.83 -19.7342 -2.2393 ``` (Note: If you want the atom-ID to appear in the first column use "-xyz-id" If you want the molecule-ID to appear in the first column use "-xyz-mol" If you want the atom-type AND molecule-ID to appear, use "-xyz-type-mol") ## Examples creating DATA files "dump2data.py" (and "raw2data.py") can also create lammps DATA files. You must supply them with an existing DATA file containing the correct number of atoms and topology information, and a file containing the coordinates of the atoms. If your coordinates are stored in a an ordinary 3-column text file ("RAW" file), you can create the new DATA file this way: ``` raw2data.py -atomstyle ATOM_STYLE data_file < coords.raw > new_data_file ``` where ATOMSTYLE is a quoted string, such as "full" or "hybrid sphere dipole". The "-atomstyle ATOM_STYLE" argument is optional. The default atom_style it is "full". If your coordinates are stored in a DUMP file (eg "traj.lammpstrj"), you can create a new data file this way: ``` dump2data.py -t 10000 data_file < traj.lammpstrj > new_data_file ``` In this example, "10000" is the timestep for the frame you have selected. You can use *-last* to select the last frame. If you do not specify the frame you want, multiple data files may be created. **WARNING: dump2data.py is slow**. (If you have a long trajectory file, I recommend using the *tail* and *head* unix commands to extract the portion of the trajectory file containing the frame you want before reading it with dump2data.py. This will be much faster than using the *-t* or *-last* commands.) (You can use the "-atomstyle" argument with *dump2data.py* as well.) Creating multiple data files: The "-multi" command line argument tells "dump2data.py" to generate a new data file for each frame in the trajectory/dump-file. Those files will have names ending in ".1", ".2", ".3", ... (If you use the *-interval* argument, frames in the trajectory whose timestep is not a multiple of the interval will be discarded.) This (probably) occurs automatically whenever the trajectory file contains multiple frames unless you have specified the frame you want (using the *-t* or *-last* arguments) ### Examples using optional command line arguments If you want to select a particular frame from the trajectory, use: ``` dump2data.py -xyz -t 10000 < traj.lammpstrj > coords.xyz ``` To select the most recent (complete) frame, use: ``` dump2data.py -xyz -last < traj.lammpstrj > coords.xyz ``` (If the last frame is incomplete, this script will attempt to use the previous frame.) If you want to select multiple frames, but there are too many frames in your trajectory, you can run dump2data.py this way... ``` dump2data.py -xyz -interval 10000 < traj.lammpstrj > traj.xyz ``` ...to indicate the desired interval between frames (it must be a multiple of the save interval). You can also use "-tstart 500000 and "-tstop 1000000" arguments to limit the output to a particular range of time. (500000-1000000 in this example). ### Arguments for scaling and centering coordinates #### -center This will center the coordinates around the geometric center, so that the average position of the atoms in each frame is located at the origin. (This script attempts to pay attention to the periodic image flags. As such, I think this script works with triclinic cells, but I have not tested that feature carefully.) #### -scale 1.6 This will multiply the coordinates by a constant (eg "1.6") *(Warning: This argument has not been tested with trajectory files containing periodic image flags: ix iy iz)* ## Limitations ### Speed The program is slow. If speed is important to you, you probably should write your own custom script or use pizza.py which might be faster. (Again, alternatively, you can use the unix *head* and *tail* commands to extract the portion of the trajectory file you are interested in beforehand.) ### Triclinic cells Support for triclinic cells has been added, but not tested. ### Exotic atom_styles This script was designed to work with point-like atoms, and it extracts the x,y,z coordinates (and if present vx,vy,vz velocity) and it (by default) copies it to the new data being created by this script. By default, this script assumes you are using "atom_style full". If you are using some other atom style (eg "hybrid bond dipole"), then you can try to run it this way: ``` dump2data.py -t 10000 \ -atomstyle "hybrid bond dipole" \ old_data_file < traj.lammpstrj > new_data_file ``` In general, the -atomstyle argument can be any of the atom styles listed in the table at: https://docs.lammps.org/atom_style.html ...such as "angle", "bond", "charge", "full", "molecular", "dipole", "ellipsoid", or any hybrid combination of these styles. (When using hybrid atom styles, you must enclose the argument in quotes, for example: "hybrid sphere dipole") *Warning: I have not tested using dump2data.py with exotic (non-point-like) atom styles. I suspect that the script will not crash, but the dipole or ellipsoid orientations might not be updated and may remain pointing in their initial directions. I suspect that "tri", "template", and "body" atom styles will not work at all.* You can also customize the order columns you want to appear in that file using -atomstyle ”molid x y z atomid atomtype mux muy muz”. *(But again, I worry that the mux, muy, muz information in the new data file might be out of date.)* Again, try using pizza.py if you are simulating systems with exotic data types. http://pizza.sandia.gov/doc/Manual.html I hope this is useful to someone. moltemplate-2.22.4/doc/doc_extract_lammps_data.md000066400000000000000000000044131505070741300220600ustar00rootroot00000000000000extract_lammps_data.py =========== ## Description **extract_lammps_data.py** is a simple script which extracts sections of text from a LAMMPS data file. (Of course, you can accomplish the same thing with a text editor, but this script turns it into a one-line command.) Although it was written in python, **extract_lammps_data.py** is a stand-alone executable intended to be run from the terminal (shell). ## Typical usage ``` extract_lammps_data.py SECTION_NAME < FILE.DATA > EXCERPT.TXT ``` This extracts a section from a LAMMPS data file and saves it in EXCERPT.TXT. ## More general usage ``` extract_lammps_data.py [-n] SECTION_LIST < FILE.DATA > EXCERPT.TXT ``` The SECTION_LIST is a list of sections you want in your output file (eg "EXCERPT.TXT"). Each section must be a quoted-string, and spaces (not commas) should separate each section name. The optional "-n" flag negates the selection. (Selecting instead, everything except the sections you listed.) ## Examples ``` extract_lammps_data.py "Atoms" < FILE.DATA > Atoms.txt extract_lammps_data.py "Header" < FILE.DATA > Header.txt extract_lammps_data.py -n "Header" < FILE.DATA > everything_except_Header.txt extract_lammps_data.py "Bonds" "Angles" "Dihedrals" "Impropers" \ < FILE.DATA > topology.txt extract_lammps_data.py "Pair Coeffs" "Bond Coeffs" "Angle Coeffs" \ "Dihedral Coeffs" "Improper Coeffs" \ < FILE.DATA > force_field.txt ``` The following section names are allowed: ``` "Header" # The header section at the beginning of the file. "Atoms" "Masses" "Bonds" "Bond Coeffs" "Angles" "Angle Coeffs" "Dihedrals" "Dihedral Coeffs" "Impropers" "Improper Coeffs" "BondBond Coeffs" # class2 angles "BondAngle Coeffs" # class2 angles "MiddleBondTorsion Coeffs" # class2 dihedrals "EndBondTorsion Coeffs" # class2 dihedrals "AngleTorsion Coeffs" # class2 dihedrals "AngleAngleTorsion Coeffs" # class2 dihedrals "BondBond13 Coeffs" # class2 dihedrals "AngleAngle Coeffs" # class2 impropers "Angles By Type" # moltemplate-specific. (not standard LAMMPS) "Dihedrals By Type" # moltemplate-specific. (not standard LAMMPS) "Angles By Type' # moltemplate-specific. (not standard LAMMPS) ``` moltemplate-2.22.4/doc/doc_genpoly_lt.md000066400000000000000000000543601505070741300202260ustar00rootroot00000000000000genpoly_lt.py =========== ![DNA model](https://raw.githubusercontent.com/jewettaij/ndmansfield/master/doc/images/moltemplate_usage/CG_dsDNA_gold_turquoise.gif) ![](https://raw.githubusercontent.com/jewettaij/ndmansfield/master/doc/images/plus.png) ![space-filling curve](https://raw.githubusercontent.com/jewettaij/ndmansfield/master/doc/images/hamiltonian_paths_16x16x16.gif) ![](https://raw.githubusercontent.com/jewettaij/ndmansfield/master/doc/images/rightarrow.png) ![DNA wrapped along curve](https://raw.githubusercontent.com/jewettaij/ndmansfield/master/doc/images/moltemplate_usage/wrap_CG_dsDNA_around_a_curve_from_ndmansfield_LLR.png) ## Description *genpoly_lt.py* is a program for preparing simulations containing polymers. It is useful for wrapping polymers around an arbitrary curve. (An example of its use is provided [here](../examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA).) *genpoly_lt.py* generates a moltemplate file (.LT file) containing a definition of a polymer molecule containing monomers located at the positions specified in a 3-column text file ("coords.raw" in the example below). Monomers will be rotated so that they point along the polymer axis direction (see "-dir-indices") with an optional helical twist added (see "-helix"). Users can specify one or more bonds connecting each monomer to the next monomer (see "-bond"). Similarly, 3-body and 4-body angular interactions between atoms in different monomers can either be generated automatically (using the standard moltemplate "Angle By Type" rules) OR generated manually (using "-angle", "-dihedral", "-improper" arguments). Note: This program is both a stand-alone executable program (that can be run from the terminal) and a python module. The former is documented below. *(The [python API is explained later](#Python-API).)* ## Usage: ``` genpoly_lt.py \ [-polymer-name pname] \ [-monomer-name mname] \ [-sequence sequence.txt] \ [-bond a1 a2] \ [-bond btype a1 a2] \ [-angle atype a1 a2 a3 i1 i2 i3] \ [-dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4] \ [-improper itype a1 a2 a3 a4 i1 i2 i3 i4] \ [-inherits ForceFieldObject] \ [-header "import monomer.lt"] \ [-helix deltaphi] \ [-helix-angles helix_angles_file.txt] \ [-orientations orientations_file.txt] \ [-quaternions quaternions_file.txt] \ [-axis x,y,z] \ [-circular yes/no/connected] \ [-cuts cuts.txt] \ [-polymer-directions polarities.txt] \ [-dir-indices ia ib] \ [-padding paddingX,paddingY,paddingZ] \ [-in coords.raw] \ < coords.raw > polymer.lt ``` ## Arguments [optional] ### -polymer-name name Name of the moltemplate object that will be created. (By default "Polymer") ### -monomer-name name Name of the moltemplate object that will be replicated along the length of the polymer(s). ("Monomer" by default). This monomer should be defined elsewhere and *ORIENTED SO THAT THE POLYMER AXIS LIES IN THE +X DIRECTION.* You can use the "-header" argument to specify where the monomer(s) is defined. *Note: If you are defining heteropolymers or polymers with end-caps, then do not use the "-monomer" argument. Use the "-sequence" argument instead. You can include rotations or transformations to the monomer subunit before it is moved into position. For example, it is often useful to to use a modified version of the monomer whose initial coordinates are compressed to avoid collisions with other monomers. To do this, use something like "Monomer.scale(0.5,0.7,0.7)" instead of "Monomer". This would compress each monomer lengthwise by 0.5 and 0.7 laterally. (After minimization, each monomer should expand back to its ordinary size and shape.)* ### -sequence sequence.txt If you are building a heteropolymer, this argument allows you to specify the sequence of monomers in the polymer. You can also use this argument to add *end-caps* (ie custom monomer types) to the ends of your polymer, and orient them in the forward and backward directions. See example below. The "sequence.txt" file contains the sequence of monomers you want in your polymer(s). Each line of this file should be the name of a moltemplate object for the monomer subunit you want at that location. The number of lines in this file should match the sum of all of the lengths of the polymers (which equals the number of lines in the coordinate file). Each type of monomer listed must be a moltemplate object which contains atoms whose $atom (atom-ID) variables match the a1,a2 atoms mentioned in the -bond, -angle, -dihedral, and -improper arguments (if applicable). (In the butane example below, it would be the carbon atom in the backbone.) As before, you can include coordinate transforms in each monomer's name. Here is an example "sequences.txt" file for butane: ``` CH3 CH2 CH2 CH3.rot(180,0,0,1) ``` The "CH2" and "CH3" moltemplate objects are presumably defined elsewhere and *ORIENTED WITH THE POLYMER AXIS ALONG THE +X DIRECTION.* The ".rot(180,0,0,1)" makes sure the final CH3 monomer is oriented in the -X (opposite) direction. (Additional movement and rotation commands will be added to align each monomer with the direction of the curve.) If you are using the "-cuts" argument to create multiple polymers, then this file would resemble the file above, with the sequence of multiple such polymers appended together. It would include additional "CH3" and "CH3.rot(180,0,0,1) end-cap monomers at places which are before and after the integers specified using the "-cuts" argument. ### -bond btype a1 a2 Add a bond between successive monomers of type btype. between atoms named a1 and a2 (all three arguments are strings and omit the @bond: and $atom: prefixes in moltemplate variables) (Note: The bond's type, btype, can be omitted. See below.) Multiple bonds between successive monomers can be added by having "-bond btype a1 a2" appear several times in the argument list. For example, double-stranded DNA can be implemented as a polymer with 2 bonds connecting separate monomers (if each "monomer corresponds to a base pair). If you want to add bonds between atoms in non-consecutive monomers, then you can instead use the genpoly_modify_lt.py program to add modifications to the polymer later. (That program supports the "-bond btype a1 a2 i1 i2" argument allowing you to specify monomer indices i1, i2.) ### -bond a1 a2 Add a bond between successive monomers between atoms named a1, a2. Here we omit the bond's type. Omitting the bond's type is allowed if you are using a force field (like OPLSAA), which looks up bond types according to rules defined in the force field. ### -angle atype a1 a2 a3 i1 i2 i3 Add a 3-body angle interaction between atoms a1 a2 a3 in monomers i1 i2 and i3. (The atype a1, a2, a3 arguments are strings containing moltemplate variable names. The standard moltemplate prefixes "$angle:", "@angle:", and "$atom:" should be omitted. The i1, i2, i3 arguments are integer indices indicating the monomer that each atom belongs to. * 0 corresponds to the current monomer * 1 corresponds to the next monomer * 2 corresponds to the following monomer, etc... (For circular polymers, the indices will be wrapped appropriately.) Multiple angles per monomer can be added by having: "-angle aname atype a1 a2 a3 i1 i2 i3" appear several times in the argument list with different parameters *(NOTE: USUALLY THE "-angle" ARGUMENT IS NOT NEEDED IF YOU ARE USING A FORCE FIELD LIKE OPLSAA WHICH GENERATES ANGLE INTERACTIONS.)* ### -dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4 Add a 4-body dihedral interaction between atoms a1 a2 a3 a4 in monomers i1 i2 and i3. (The dtype a1, a2, a3, a4, arguments are strings containing moltemplate variable names. The moltemplate prefixes "$dihedral:", "@dihedral:", and "$atom:" should be omitted The i1, i2, i3, i4 arguments are integer indices indicating the monomer that each atom belongs to. (See explanation above.) Multiple dihedrals per monomer can be added by having: "-dihedral dname dtype a1 a2 a3 a4 i1 i2 i3 i4" appear several times in the argument list with different parameters *(NOTE: USUALLY THE "-dihedral" ARGUMENT IS NOT NEEDED IF YOU ARE USING A FORCE FIELD LIKE OPLSAA WHICH GENERATES DIHEDRAL INTERACTIONS.)* ### -improper itype a1 a2 a3 a4 i1 i2 i3 i4 Add a 4-body improper interaction between atoms a1 a2 a3 a4 in monomers i1 i2 and i3. (The itype a1, a2, a3, a4, arguments are strings containing moltemplate variable names. The moltemplate prefixes "$improper:", "@improper:", and "$atom:" should be omitted The i1, i2, i3, i4 arguments are integer indices indicating the that each atom belongs to. (See explanation above.) Multiple impropers per monomer can be added by having: "-improper iname itype a1 a2 a3 a4 i1 i2 i3 i4" appear several times in the argument list with different parameters *(NOTE: USUALLY THE "-improper" ARGUMENT IS NOT NEEDED IF YOU ARE USING A FORCE FIELD LIKE OPLSAA WHICH GENERATES IMPROPER INTERACTIONS, ...OR IF YOUR POLYMER DOES NOT CONTAIN BACKBONE IMPROPERS.)* ### -inherits FORCE_FIELD This allows you to add "inherits FORCE_FIELD" when defining the polymer object(s). (It simply adds the text "inherits FORCE_FIELD" after the polymer name.) In this example, "FORCE_FIELD" is the name of a moltemplate object which defines any rules for creating angles, dihedrals, impropers which you want to be generated automatically. This FORCE_FIELD object can be defined elsewhere (such as in a separate file and imported using the "-header" argument). ### -header 'some text' This is a convenient way to insert a line of text at the beginning of the file that will be created by genpoly_lt.py. You can put any text at the beginning of the file, but typically these are "import" statements. For example: ``` -header 'import "force_field.lt" # (<--defines FORCE_FIELD)' ``` or ``` -header 'import "monomer.lt" # (<--defines Monomer)' ``` The imported .LT files typically contain definitions of monomers or force field parameters that the polymer needs. (They must appear at the beginning of the .LT file, before the polymer is defined or moltemplate will complain later.) As shown in the example, you can insert multiple lines of text at the beginning by using multiple -header arguments. ### -cuts cut_locations.txt Cut the polymer in several places along its length. This is useful if your goal is to create many polymers of different lengths instead of one long polymer. This will simply cut the polymer N times along its length. The file "cut_locations.txt" is a text file containing a list of positive integers (one per line) indicating where you would like the polymer to be cut. For each integer, i, which appears in this file, a cut is made between monomers i-1 and i (Indexing begins at 0, so a value of 1 corresponds to a cut between the first and second monomers.) A separate molecule object will be created for each polymer, and an integer suffix will be added to each name, to distinguish them from each other. (Each of these polymers will be part of a larger object defined by this program. Instantiating that object will create all of the individual polymers.) **NOTE** To put *end-caps* at the ends of each polymer (ie. to change the monomer type at the ends of each polymer), you *must* use the "-sequence" argument. You must supply a text file with the monomers you want to put at the beginning and ending of each polymer listed at the appropriate place in this file. (You also have the option to apply different rotations to the monomers at either end of each polymer to orient them in the forward and backward directions.) See the description of the *-sequence* argument for details. ### -axis x,y,z direction of the polymer axis in the original monomer object. These three numbers (separated by commas with no spaces) define the direction that the monomer subunit is pointing in. By default, the three numbers are 1 0 0 (ie, the X axis) ### -helix deltaphi Optionally, rotate each monomer around it's axis by angle deltaphi (in degrees) beforehand ### -helix-angles helix_angles_file.txt Optionally, rotate each monomer around it's axis by specifying a list of angles contained in a file (eg "helix_angles_file.txt"). This file contains one number per line (one line per monomer). Each number represents the angle of that monomer relative to the previous monomer around that axis. ### -circular keyword Specify whether the polymer is circular. If so, then you must use "-circular yes" or "-circle connected". "keyword" must be one of these choices: | | | |-------------|------------------------------------------------------------| |"no" | The polymer is a linear chain with the two ends | | | not connected. (default) | | "yes" | The polymer is a circular loop with the two ends | | | connected (and the direction of the last monomer | | | points toward the first monomer). | | "connected" | Connect the two ends together with bonds (and angles, | | | and dihedrals, if applicable) to make a closed loop. | | | But do not adjust the orientation of the first and | | | last monomers so that they point towards eachother. | | | (Use this if you plan to simulate an "infinitely" | | | long polymer using periodic boundary conditions, | | | with the two ends are connected on opposite sides.) | ### -padding paddingX,paddingY,paddingZ This will cause the program to attempt to estimate the size of the smallest rectangular box which encloses all of the coordinates in the coordinate file. The user must supply 3 comma-separated numbers (no spaces) which indicate how much extra room is needed in the ±x, ±y, ±z directions. ### -polymer-directions polarities.txt Change the order that coordinates are read from the file. This is specified once per polymer. You must supply a file containing one line per polymer. (Unless you used the -cuts argument this file will have only line.) Each line must contain either "1" or "-1". A value of "1" indicates that you want to read the coordinates for that polymer in the order they appear in the coordinate file. (IE. the normal behavior.) A value of -1 will cause the coordinates for that polymer to be reversed after reading. (In other words, read the coordinates from the corresponding portion of the file in reverse order. This feature is probably not useful to most users.) ### -dir-indices ia ib The program attempts to orient each monomer in a direction that the polymer is pointing. By default, the program will orient monomer i in the direction of a line connecting the monomers before and after it (monomers i-1 and i+1). The user can override this using the -dir-indices command line argument. The ia and ib arguments are integer offsets. To point monomer i in the direction connecting it to the following monomer (i+1), use -dir-indices 0 1. arguments are integer offsets. To point monomer i in the direction connecting it to the previous monomer (i-1), use -dir-indices -1 0. (Note: If the -polymer-directions argument is used, and the current polymer has a direction of -1, the indices ia, ib will be flipped.) For circular polymers, the indices will be wrapped appropriately. ### -orientations orientations_file.txt Specify the orientation of each monomer in the polymer by providing a 9-column text file containing a list of rotation matrices (R, one for each monomer). Each 3x3 matrix describes the orientation of that monomer relative to that monomer's original orientation (*not* relative to to the previous monomer's orientation). Each line in the file contains 9 numbers which are the entries of a matrix: ``` R_11, R_12, R_13, R_21, R_22, R_23, R_31, R_32, R_33 ``` This matrix applies the following coordinate transformation: ``` /x'\ / R_11 R_12 R_13 \ /x\ |y'| = | R_21 R_22 R_23 | |y| \z'/ \ R_31 R_32 R_33 / \z/ ``` (This can be any linear transformation, not just a rotation.) Note: These transformations are applied *after*: 1) ...coordinate transformations included in the monomer's name specified in the "-monomer-name" or "-sequence" arguments, for example: "EthyleneGlycol.move(0.2,-0.7,0).rot(180,1,0,0)" 2) ...rotations around the axis specified by the "-helix" or "-helix-angles" and "-axis" arguments (if applicable). (Consequently this argument can be supplied together with the "-helix", "-helix-angles", and "-axis" arguments.) ### -quaternions quaternions_file.txt Specify the orientation of each monomer in the polymer by providing a 4-column text file containing a list of quaternions (one for each monomer). Each quaternion describes the orientation of that monomer relative to that monomer's original orientation (*not* relative to to the previous monomer's orientation). Each quaternion has 4 numbers. The first number is cos(θ/2) (where θ is the rotation angle). The remaining 3 numbers form a vector (of length sin(θ/2)), pointing along the axis of rotation. Note: These rotations are applied *after*: 1) ...coordinate transformations included in the monomer's name specified in the "-monomer-name" or "-sequence" arguments, for example: "EthyleneGlycol.move(0.2,-0.7,0).rot(180,1,0,0)" 2) ...rotations around the axis specified by the "-helix" or "-helix-angles" and "-axis" arguments (if applicable). (Consequently this argument can be supplied together with the "-helix", "-helix-angles", and "-axis" arguments.) ### -in coords.raw The "-in" argument allows you to specify the name of a file with coordinates, instead of reading the coordinates from the standard input. (On rare occasions, such as while debugging, this can be more convenient. Most people will have no use for this feature.) ## Examples: 1) Make a simple polymer, adding "@bond:Backbone" type bonds between "$atom:c2" from each monomer with "$atom:c1" from the next monomer. ``` genpoly_lt.py -bond Backbone c2 c1 < crds.raw > poly.lt ``` 2) Make a circular twisted double-stranded DNA model, treating each base-pair as a monomer, and connecting each base-pair monomer with 2 bonds with the next base-pair. This is done using 2 "-bond" commands connecting the "O3p_a" atom with the "P_a" atom (in strand A), and the "P_b" atom with the "O3p_b" atom (from the opposite strand, B). ``` genpoly_lt.py -circular yes -helix 34.2857 \ -header 'import "basepair.lt" #<--defines "BasePair"' \ -monomer-name "BasePair" \ -polymer-name "Plasmid" \ -bond Backbone O3p_a P_a \ -bond Backbone P_b O3p_b \ < dna_basepair_CM_coords.raw \ > chromosome.lt ``` If you want to control the sequence of the polymer, replace the "-monomer-name" argument with "-sequence sequence.txt". ## Python API It is possible to access the functionality of *genpoly_lt.py* from within python. To do that, you can create arrays of coordinates and python strings containing the names of the monomers in the polymer (see below). Then use *GenPoly.WriteLTFile()* create a file in MOLTEMPLATE (.LT) format. (If you prefer, the text in that file can be redirected to a python string using StringIO. In this way it is not necessary to read or write files to the file system.) However, (as you can probably tell) making this possible within python was an afterthought. Currently, the easy way to do this is to pass the same command line arguments (described above) to *GenPoly.ParseArgs()* *Then* invoke the *GenPoly.WriteLTFile()* function. However you can also edit the data members of the GenPoly object directly after it is created, instead of using the command-line arguments. The example below demonstrates how to specify the coordinates *(coords_multi)* and the names of the monomers *(name_sequence_multi)* so that you don't have specify this information in the argument list (or read any files from the file system). Perhaps in the future, I will clean this up.)* ```python class GenPoly """ Read coordinates from a file, and generate a list of \"new\" commands in moltemplate format with the position of each monomer located at these positions, oriented appropriately, with bonds (and angles, dihedrals, etc...) connecting successive monomers together. By default, only a single polymer is created. However this class can create multiple polymers of different lengths. The list of coordinates for each polymer are saved separately within the "self.coords_multi" member. """ ``` ## Usage example inside python ```python import math import numpy as np import moltemplate N = 4 # Generate a zig-zag curve containing N points x_orig = np.array([[i, 0.5*(i%2), 0.0] for i in range(0,N)]) # It's a good idea to generate a smoother version of this curve # with 21 different positions along the curve (21=number of monomers). x_new = moltemplate.interpolate_curve.ResampleCurve(x_orig, 21, 0.5) # Optional: # We want the spacing between monomers to be 0.332nm per monomer. x_new *= 0.332 / ((math.sqrt(1+0.5**2)*len(x_orig)) / (len(x_new)-1)) # Now use genpoly_lt.GenPoly to generate an LT file describing # a coarse-grained DNA molecule placed at all of these locations (x_new). # (Note: Since there is only one polymer, the "coords_multi" # and "name_sequence_multi" arguments contain only one list each. # More generally they could contain multiple lists, one for each # polymer in the system. Don't worry about this detail.) gp = moltemplate.genpoly_lt.GenPoly() gp.coords_multi = [x_new] # Now specify the identity of each monomer in the polymer # (In this case each "monomer" is a DNA base-pair, with names like "AT", "GC".) gp.name_sequence_multi =[['AT', 'CG', 'GC', 'TA', 'AT', 'CG', 'GC', 'TA', 'AT', 'CG', 'GC', 'TA', 'AT', 'CG', 'GC', 'TA', 'AT', 'CG', 'GC', 'TA', 'AT']] # The remaining settings are parsed from an argument list gp.ParseArgs(['-helix', '34.2857', '-bond', 'Backbone', 'f', 'f', '-bond', 'Backbone', 'r', 'r', '-polymer-name', 'DNA_snippet', '-inherits', 'OXDNA2', '-header', 'import oxdna2.lt', '-circular', 'no']) # Generate an .LT file and write it to the terminal (sys.stdout) import sys gp.WriteLTFile(sys.stdout) ``` moltemplate-2.22.4/doc/doc_genpoly_modify_lt.md000066400000000000000000000575661505070741300216100ustar00rootroot00000000000000genpoly_modify_lt.py =========== ## Description Modify an existing polymer by adding (or overriding) bonds, or bonded interactions, changing atom types, or adding constraint fixes at *selected monomers* within an existing polymer created with [genpoly_lt.py](doc_genpoly_lt.md). Like genpoly_lt.py, this program creates (or augments) a moltemplate LT file containing the definition of a polymer. You will have to use moltemplate.sh to convert this polymer(s) into a system that can be simulated in LAMMPS. (This program does not communicate with LAMMPS directly.) Unlike *genpoly_lt.py*, these modifications are typically made to only a subset of the monomers in the polymer. This program is a convenient way to adding the same modification to a polymer in many places along its length. The user typically supplies a file specifying the locations along the polymer where you would like the modification to occur. (You can also distribute them automatically at periodic or randomly spaced locations.) When you run this program, the same modification is made (typically multipe times) along the length of your polymer. However if you need to make multiple different *kinds* of modifications to the polymer, you can invoke this program multiple times at different locations, concatenating the results each time to the end of the LT file that describes your polymer ### Purpose This program was originally written to help build complicated chromosomal DNA examples with many modifications and bonded proteins distributed along the length of the DNA. I don't know if it is useful enough to be of general interest outside of the community of people who simulate coarse grained DNA. However this program can be used to modify any polymer (not just DNA). ## Usage: ``` [-polymer-name pname] \\ [-length num_monomers] \\ [-locations filename] \\ [-locations-periodic num_mods offset] \\ [-locations-random num_mods seed] \\ [-width mod_width] \\ [-bond btype a1 a2 i1 i2] \\ [-angle atype a1 a2 a3 i1 i2 i3] \\ [-dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4] \\ [-improper itype a1 a2 a3 a4 i1 i2 i3 i4] \\ [-set-atoms M filename attribute a1 ... aM i1 ... iM A1 ... Am] \\ [-fix-nbody N filename fixname fixID group keyword a1 ... aN i1 ... iN params] \\ [-circular yes/no/connected] \\ >> polymer.lt ``` ## Arguments ``` -polymer-name name Name of the moltemplate object that you created earlier. (If it was created using genpoly_lt.py, then it should match the argument supplied to its "-name" argument.) -length num_monomers Specify the total number of monomers in the polymer. (This is not optional. This program has no way of knowing the length of the polymer you created earlier.) -locations locations.txt Supply a file containing a list of integers, starting at 0, indicating the locations along the polymer where you would like the modifications to the polymer to be made. -locations-periodic num_mods offset Alternatively, you can distribute these modifications at num_mods evenly spaced intervals along the length of the polymer, starting at position i=offset. (Setting offset=0 means that the first monomer will be modified.) The length of the polymer need not be a multiple of num_mods. -locations-random num_mods seed Alternatively, you can distribute these modifications randomly along the length of the polymer. In addition to the number of modifications, you must also specify a seed for the random number generator. (Any integer will do.) Care is taken to avoid overlap with each other. You can control the minimum spacing between modifications using the "-width" argument. -width mod_width Specify the minimum "width" of a modification generated using the "-locations-random" argument. Equivalently, this is (1+) the minimum space allowed between randomly generated modifications. (If left unspecified, it is 1 by default. This means that the modification can be placed at successive monomers along the chain.) If you plan to add multiple different kinds of modifications, you can use the -widths argument instead. (See examples below.) -bond btype a1 a2 i1 i2 Add a bond interaction between atoms a1 and a2 in monomers, located at position i1 and i2 relative to the location where the modification occured. (The a1 and a2 arguments are strings indicating the atom-ID within the monomer omit the @bond: and $atom: prefixes in moltemplate variables) The i1, i2 arguments are integer indices indicating the (relative) location of monomer that each atom belongs to 0 corresponds to the monomer specified in the "-locations" file 1 corresponds to the next monomer 2 corresponds to the following monomer, etc... (For circular polymers, the indices will be wrapped appropriately.) These indices are added to the location where you want the modification to be made (as specified, for example, in the file supplied to the "-locations" argument, or generated automatically). Multiple bonds can be added by having "-bond btype a1 a2 i1 i2" appear several times in the argument list. Note that by default, when multiple bonds exist between the same pair of atoms the later bond overrides the earlier bond (unless -overlay-bonds is used). Consequently, this provides a mechanism to disable or weaken existing bonds without actually deleting them. (You can delete them too using moltemplate's "delete" command, but this program does not generate the text for those commands.) -angle atype a1 a2 a3 i1 i2 i3 Add a 3-body angle interaction between atoms a1 a2 a3 in monomers i1 i2 and i3. (The atype a1, a2, a3 arguments are strings containing moltemplate variable names. The standard moltemplate prefixes "$angle:", "@angle:", and "$atom:" should be omitted. The i1, i2, i3 arguments are integer indices indicating the monomer that each atom belongs to. 0 corresponds to the current monomer 1 corresponds to the next monomer 2 corresponds to the following monomer, etc... (For circular polymers, the indices will be wrapped appropriately.) Multiple angles per monomer can be added by having: "-angle aname atype a1 a2 a3 i1 i2 i3" appear several times in the argument list with different parameters Note that by default, when multiple angle interactions exist between the same triplet of atoms, the later angle overrides the earlier angle (unless -overlay-angles is used). Consequently, this provides a mechanism to disable or weaken existing angles without actually deleting them. (You can delete them manually using moltemplate's "delete" command, but not using this program.) -dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4 Add a 4-body dihedral interaction between atoms a1 a2 a3 a4 in monomers i1 i2 and i3. (The dname dtype a1, a2, a3, a4, arguments are strings containing moltemplate variable names. The moltemplate prefixes "$dihedral:", "@dihedral:", and "$atom:" should be omitted The i1, i2, i3, i4 arguments are integer indices indicating the monomer that each atom belongs to. (See explanation above.) Multiple dihedrals per monomer can be added by having: "-dihedral dname dtype a1 a2 a3 a4 i1 i2 i3 i4" appear several times in the argument list with different parameters Note that by default, when multiple dihedral interactions exist between the same quartet of atoms, the later dihedral overrides the earlier dihedral (unless -overlay-dihedrals is used). Consequently, this provides a mechanism to disable or weaken existing dihedrals without actually deleting them. (You can delete them manually using moltemplate's "delete" command, but not using this program.) -improper itype a1 a2 a3 a4 i1 i2 i3 i4 Add a 4-body improper interaction between atoms a1 a2 a3 a4 in monomers i1 i2 and i3. (The iname itype a1, a2, a3, a4, arguments are strings containing moltemplate variable names. The moltemplate prefixes "$improper:", "@improper:", and "$atom:" should be omitted The i1, i2, i3, i4 arguments are integer indices indicating the that each atom belongs to. (See explanation above.) Multiple impropers per monomer can be added by having: "-improper iname itype a1 a2 a3 a4 i1 i2 i3 i4" appear several times in the argument list with different parameters Note that by default, when multiple improper interactions exist between the same quartet of atoms, the later improper overrides the earlier improper (unless -overlay-impropers is used). Consequently, this provides a mechanism to disable or weaken existing impropers without actually deleting them. (You can delete them manually using moltemplate's "delete" command, but not using this program.) -set-atoms M filename attribute a1 ... aM i1 ... iM A1 ... Am Generate a file containing LAMMPS commands which will modify attributes of M atoms at each location specified by the user. This is done using the LAMMPS' "set" command. https://docs.lammps.org/set.html "M" is the number of atoms you want to modify at each location. "filename" is the name of a file where the LAMMPS commands will be stored. (You must use LAMMPS' "include" command to read this file in order to apply these changes.) "attribute" specifies the attribute of the atoms that you wish to change. (Eg "type", "charge", "mass". For a list of attributes see https://docs.lammps.org/set.html) a1, a2, ... aM are atom IDs whose attributes will be changed i1, i2, ... iM are the monomer indices specifying the relative position of each monomer to which atoms a1, a2, ... aM belong The i1, i2 arguments are integer indices indicating the (relative) location of monomer that each atom belongs to 0 corresponds to the monomer specified in the "-locations" file 1 corresponds to the next monomer 2 corresponds to the following monomer, etc... (For circular polymers, the indices will be wrapped appropriately.) These indices are added to the location where you want the modification to be made (as specified, for example, in the file supplied to the "-locations" argument, or generated automatically). A1, A2, ... AM are the new attributes you want these atoms to have (For example, the new atom types, new charges, or new masses.) -fix-nbody N filename fixname fixID group keyword a1 ... aN i1 ... iN params Add fix constraints between specific atoms in the polymer using LAMMPS' "fix restrain" or "fix twist" feature. This allows the user a way to apply forces to atoms in the polymer which are similar to bond, angle, dihedral, and improper interactions, without modifying the bond topology of the system. Consequently, the syntax of this argument is similar to the syntax of the -bond, -angle, -dihedral, and -improper arguments. The a1, a2, ... aN arguments are strings representing atom names. The i1, i2, ... iN arguments are integer offests indicating the monomer to which that atom belongs. "N" represents the number of atoms effected by the fix (2 for bonds, 3 for angles, 4 for dihedrals, impropers, or twists.) "filename" is the name of a file where the LAMMPS commands will be stored. (You must use LAMMPS' "include" command to read this file in order to enable these new forces during a simulation.) "fixname" is the name of the LAMMPS fix you want to use (currently only "restrain" and "twist" are supported, but future LAMMPS fixes which use similar argument syntax could be used.) "fixID" is a string that you will use in your LAMMPS script file to identify the fix. (Typically it is "fxRestrain" or "fxTwist". It does not matter as long as it doesn't clash with other fix-IDs.) "keyword" is the string specifying what kind of restraint or twist motor you want to use. As of 2020-5-22, for "fix restrain", the keywords are "bond", "lbond", "angle", or "dihedral". (See https://docs.lammps.org/fix_restrain.html) For "fix twist", the available keywords are "torque" or "constrain" (See https://docs.lammps.org/fix_twist.html) "group" is the set of atoms you wish to consider when applying this fix. (Atoms outside this set will be ignored. In LAMMPS, all fixes require a group argument.) Typically it is set to "all". "params" is a string containing a list of parameters that describe the interaction created by this fix. For example, if you use "fix restrain" to create a "bond", then here you would specify the parameters of the spring used to constrain the length of that bond (such as the spring stiffness and equilibrium length). (In that case, you must surround the two numbers in quotes so that the shell does not interpret them as 2 different arguments.) If you use "fix twist" to apply torque, then you would specify the mangitude of that torque. Examples: -fix-nbody 2 "fix_link.in" fxBn all restrain bond c c 0 1 "0 10 1.64" -fix-nbody 4 "fix_tw.in" fxTw all twist torque b a a b 0 0 1 1 "5.0" -circular keyword Inform the program that the polymer is circular. In order to enable modifications between monomers at opposite ends of the (circular) polymer, you must use "-circular yes" This allows you to use monomer indices in the polymer which may wrap around the polymer. (Otherwise an error is generated.) "keyword" must be one of these choices: "no" The polymer is a linear chain with the two ends not connected. (default) "yes" The polymer is a circular loop. (Note: You can also use "connected" instead of "yes". They are synonymous.) ``` ## Multiple types of modifications If you plan to insert multiple *different types* of modifications to the same polymer, then things are more complicated because you have to figure out where to place these modifications on the polymer *while preventing overlaps*. This issue arises, for example, if you have many different kinds of proteins that you wish to bind to a long DNA polymer (and each of them potentially occupies a different amount of space on that polymer, or is distributed in a different way). In such cases are complicated and you may prefer to write your own script to generate your own polymer from scratch. Alternately, you could create a script which generates the positions of these modifications and then use "genpoly_modify_lt.py" along with the "-locations" argument to modify an existing polymer for you. In this portion of the documentation, I try to explain the procedure that I use to create custom polymers. While this procedure is messy, it works for a wide variety of polymers. No extra scripts are required, but (again) many users my prefer to bypass this process and create their own polymer builder from scratch. Recall that all of the modifications made by the "genpoly_modify_lt.py" program are identical. So if you have multiple different *types* of modifications you want to make, you must invoke the "genpoly_modify_lt.py" program multiple times, once for each type of modification. Each time, you can supply it with a different file containing a list of integers (the -locations file) specifying where you want to modify the polymer. However you must take care to insure that the different kinds of modifications are placed at locations on the polymer that do not overlap with each other. To help generate the list of non-overlapping integers that you would need, this program also has some additional features. For example, you could use the "-widths", "-locations-random", and "-write-locations" arguments to generate a list of locations where various types of modifications could be made to a polymer (without modifying your polymer). Then you would run the program again to make those modifications. As mentioned above, you would do this separately, once for each *type* of modification, each time reading the corresponding portion of the list of numbers that you already created earlier. Alternatively, you could generate the list of integers in several different stages, using the "-write-occupancy" and "-read-occupancy" arguments to make sure the resulting integers do not overlap. This would allow you to create mixtures of modifications, placing some of them at regular periodic intervals (or some other distribution you come up with), and then fitting the remaining modifications around them randomly. ``` -widths file Not all of the modifications need have the same width. This allows you to specify a file containing N positive integers (one on each line, where N=number of modifications). (This is typically used when combined with both the -locations-random and -write-locations arguments.) -write-locations file.txt If you are using the -locations-random or -locations-periodic arguments, then this argument will cause the program to create a file of integers indicating where the modifications will be placed. You can use this file to place those objects by invoking this program later with the -locations argument. For example, if the first half of the modifications you want to make are of type A and the second half of modifications are of type B, you can "-locations-random" argument to place these modifications randomly on the polymer, and save them to a file using the "-write-locations" argument. THEN, later you can invoke this program twice to generate the LT file that will actually modify the polymer: once using the first half of the file to make type A modifications once using the scond half of the file to make type B modifications -read-occupancy file.txt While placing the modifications onto the polymer, you can request that some of the sites on the polymer are occupied and unavailable. The file argument should be the name of a text file containing a list of integers from 0 to N-1, where N is the length of the polymer. -write-occupancy file.txt Write a file containing a list of integers specifying which sites on the polymer are occupied (and cannot be used). -locations-random-attempts max_attempts The algorithm I use with the "-locations-random" argument to insert modifications on a polymer is not guaranteed to succeed if the user has restricted certain sites using the -read-occupancy argument. It might be simply impossible to fit the desired number of modifications along the polymer. In other cases, it might be possible, however the program may fail to do it on the first attempt. This argument allows you to specify how many attempts you wish to make before giving up. A higher number increases the chance of success at the cost of slower running times. ``` ### Example combining multiple types of modifications on the same polymer. First we create a polymer. This example is from the "18bp3p" coarse grained [DNA example](../examples/coarse_grained/DNA_models/). ``` genpoly_lt.py \ -helix 0 \ -bond Backbone c2 c1 \ -dihedral Backbone r c2 c2 r 0 0 1 1 \ -polymer-name 'DNAPolymer' \ -inherits 'DNAForceField' \ -monomer-name 'DNAMonomer' \ -header 'import "dna_monomer.lt"' \ < init_crds_polymer_backbone.raw \ > dna_polymer.lt ``` (Note: The "init_crds_polymer_backbone.raw" file contains 9851 lines containing x,y,z coordinates where we want to place the 9851 monomers in the polymer. See [genpoly_lt.py documentation](doc_genpoly_lt.md) for details.) In the next step, we figure out where to distribute 30 modifications (of width 2) at even (ie. periodic) intervals along the polymer of length 9851. ``` genpoly_modify_lt.py \ -length 9851 \ -locations-periodic 30 0 \ -width 2 \ -write-occupancy polymer_occupancy.txt \ -write-locations locations_twist_motors.txt ``` Now add 514 additional modifications (of width 2) to the polymer, taking care not to overlap with the modifications you made in the previous step. ``` genpoly_modify_lt.py \ -length 9851 \ -locations-random 514 0 \ -locations-random-attempts 50 \ -width 2 \ -read-occupancy polymer_occupancy.txt \ -write-occupancy polymer_occupancy.txt \ -write-locations locations_bends.txt ``` Then we actually modify the polymer. We place one kind of modification at the positions in the "locations_twist_motors.txt" file by invoking "genpoly_modify_lt.py" again. (See the [twist_motor_supercoiling](examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles) example for details.) ``` genpoly_modify_lt.py \ -polymer-name DNAPolymer \ -length 9851 \ -locations mod_locations.txt \ -dihedral Disable r c2 c2 r 0 0 1 1 \ -fix-nbody 4 "fix_twist.in" fxTw all twist torque r c2 c2 r 0 0 1 1 1.105 \ -set-atoms 4 "In Types" "type" r c2 c2 r 0 0 1 1 Rm C1m C1m Rm \ >> dna_polymer.lt ``` *(Note: We used "-width 2" above because this modification changes two different monomers located at i+0 and i+1, as indicated by the "0 0 1 1" arguments above)* Finally, we place the other kind of modification at the positions in the "locations_bends.txt" file by invoking "genpoly_modify_lt.py" again. ``` genpoly_modify_lt.py \ -polymer-name DNAPolymer \ -length 9851 \ -locations locations_bends.txt \ -angle Bend c2 c1 c2 0 1 1 \ -dihedral Disable r c2 c2 r 0 0 1 1 \ >> dna_polymer.lt ``` At the end of this process, the "dna_polymer.lt" file contains both types of modifications (twists and bends). ### Warning when using multiple polymers As of 2020-5-22, for convenience, the "genpoly_lt.py" allows you to create many different polymers in a single invocation by using the "-cuts" argument. Each of these polymer objects will be given a different name and length. In that case, you must examine the LT file and determine the name and length of each polymer. Then you can apply this program to each of those polymers, one at a time. (In other words, you cannot use a single invocation of this program to modify the entire system of polymers that you created earlier. You must invoke it separately for each polymer.) moltemplate-2.22.4/doc/doc_interpolate_curve.md000066400000000000000000000140201505070741300215710ustar00rootroot00000000000000interpolate_curve.py =========== ## Description "interpolate_curve.py" is a crude program which uses (Catmull-Rom) cubic spline interpolation to generate a set of coordinates which lie along smooth a curve specified by the user. (The points will be evenly spaced along the curve's parameter, but are not necessarily evenly spaced along the physical length of the curve.) Note: This program is both a stand-alone executable program (that can be run from the terminal) and a python module. The former is documented below. *(The [python API is explained later](#Python-API).)* ## Usage (from the terminal) ``` interpolate_curve.py Ndesired [scale] [alpha] < old_coords.raw > new_coords.raw ``` The old_coords.raw and new_coords.raw are 3-column text files containing x,y,z coordinates. The new_coords.raw file in this example will contain ***Ndesired*** coordinates distributed along the path whose control points are stored in the file "old_coords.raw". The optional ***scale*** parameter will cause the resulting coordinates to be multiplied by a constant (default 1). (The optional ***alpha*** parameter is a number between *0.0* and *1.0* whose value effects the smoothness of the interpolation. The default value, *0.5*, corresponds to a [centripital Catmull-Rom spline](https://en.wikipedia.org/wiki/Centripetal_Catmull%E2%80%93Rom_spline).) ### Using Moltemplate to trace a polymer along a path This tool can be useful to help prepare polymer simulations with moltemplate. There are a variety of algorithms that generate random (space-filling) curves, and these curves can be used as inputs to the [genpoly_lt.py](doc_genpoly_lt.md) program which generates polymer molecules in moltemplate (.LT) format. The *genpoly_lt.py* program requires a file containing the x,y,z coordinates where you want each monomer to go. An example of its usage can be found [here.](http://moltemplate.org/images/misc/polymers_follow_a_curve.png) Unfortunately, most randomly generated curves contain sharp corners, and the spacing between the control points rarely matches the distance between monomers in a polymer. The *interpolate_curve.py* script addresses this issue, allowing you to resample a curve with the desired scale and resolution. ### Example: Here we use [ndmansfield](https://github.com/jewettaij/ndmansfield) to generate an initial (space-filling) curve for the shape of the polymer. Then we use *interpolate_curve.py* to smooth and rescale this curve before using [*genpoly_lt.py*](https://github.com/jewettaij/moltemplate/blob/master/doc/doc_genpoly_lt.md) to build a polymer which can be simulated with the help of [*moltemplate.sh*](https://github.com/jewettaij/moltemplate) and [LAMMPS](http://lammps.sandia.gov). First step: Create a small jagged version of the curve using *ndmansfield*: ``` ndmansfield -box 53 40 31 -cyclic yes -seed 1 \ -tsave 200000 -tstop 3200000 \ > ndmansfield_traj_53x40x31.raw ``` In this example, this program generates a random space-filling curve (a "Hamiltonian path") which fills a rectangular lattice of size 53 x 40 x 31. *(This program uses Monte-Carlo to generate a series of increasingly random polymer shapes as the simulation progresses.)* The coordinates of the polymer will be written to a file ("ndmansfield_traj_53x40x31.raw"). This is a 3-column text file (with blank-line delimeters). It has the following format: ``` x1 y1 z1 #<--1st snapshot in the trajectory x2 y2 z2 : : : xN yN zN x1 y1 z1 #<--2nd snapshot in the trajectory x2 y2 z2 : : : xN yN zN ``` etc... *(Notes on "ndmansfield" usage: We just need to run the lattice simulation long enough to get a random polymer conformation. This duration should be long enough. You can check long enough by watching the messages from ndmansfield printed to the stderr. The number of bonds in each direction: x,y,z should be approximately equal. Incidentally, he coordinates generated ndmansfield are nonnegative integers.)* We want to extract the last frame of this trajectory. The length of the lattice polymer in this example is Nx\*Ny\*Nz = 53\*40\*31 = 65720 but we add 1 because there is a blank line separating each frame. ``` tail -n 65721 ndmansfield_traj_53x40x31.raw > coords.raw ``` It might be convenient to center these coordinates before continuing, so we do that next: ``` recenter_coords.py 0 0 0 < coords.raw > coords_cen.raw ``` *(Note: The recenter_coords.py script is included with moltemplate.)* Suppose we want our final polymer to contain 150000 monomers, run "interpolate_curve.py" this way: ``` interpolate_curve.py 150000 7.99 < coords_cen.raw > coords_smoothed.raw ``` This will generate 150000 points at even intervals along this interpolated path and rescale them so that the separation distance between monomers is ~3.50, which equals 7.99\*(65720/150000)\*1. (Recall that the original space between the points in the "coords_cen.raw" file is 1.) Then, use *genpoly_lt.py* to generate a polymer which wraps along the length of this curve: ``` genpoly_lt.py -monomer-name "Monomer" \ -polymer-name "Polymer" \ -bond Backbone C C \ < coords_smoothed.raw > polymer.lt ``` (Then use moltemplate.sh to convert this file into a LAMMPS data file.) ## Python API ```python def ResampleCurve(x_orig, # a list or array of points lying along the curve num_points, # number of points you want the new curve to have alpha=0.5) # optional: the alpha interpolation parameter ``` ## Usage example inside python ```python import numpy as np N = 10 # Generate a zig-zag curve containing N points x_orig = np.array([[i, i%2] for i in range(0,N)]) # Now generate a smooth version of this curve: import moltemplate x_new = moltemplate.interpolate_curve.ResampleCurve(x_orig, 500, 0.5) ``` Note that there are other free python libraries for curve interpolation, such as [*scipy.interpolate.interp1d*](https://docs.scipy.org/doc/scipy/reference/generated/scipy.interpolate.interp1d.html). These libraries are certainly faster (and perhaps more flexible) than this one. moltemplate-2.22.4/doc/doc_ltemplify.md000066400000000000000000000624751505070741300200650ustar00rootroot00000000000000ltemplify.py =========== ## Description The "ltemplify.py" script is used to convert LAMMPS data files and input scripts into a single MOLTEMPLATE ("**LT**") file. *Typically* "ltemplify.py" is used to extract a single molecule from a LAMMPS "data" file, and convert it into moltemplate format. (However, *by default*, "ltemplify.py" will copy all of the information from the "data" file into an LT file that describes the entire simulation. Normally, this is not very useful.) You can select the portion of the "data" file that you want to convert using the "-mol", "-id", and "-type" arguments (see below). The LT files generated by "ltemplify.py" are compact and portable. They contain only the information relevant to that molecule (or set of atoms), and how they interact. This way, moltemplate users can build complicated simulations using this molecule as a building block (perhaps along with other molecules). The resulting LT file will include atom types, charges, coordinates, topology, force field parameters, force field styles, [groups](https://docs.lammps.org/group.html), and some of the fixes that effect the molecule (such as [fix rigid](https://docs.lammps.org/fix_rigid.html), [fix shake](https://docs.lammps.org/fix_shake.html), and [fix rattle](https://docs.lammps.org/fix_shake.html)). Other information will be omitted. Note: This program is both a stand-alone executable program (that can be run from the terminal) and a python module. The former is documented below. *(The [python API is explained later](#Python-API).)* ### Typical Usage ``` ltemplify.py -name MoleculeName -mol MolID INPUT_SCRIPT DATA_FILE > FILE.lt ``` ...where *MoleculeName* is a string, *MolID* is an integer, *INPUT_SCRIPT* and *DATA_FILE* are the names of a LAMMPS input script and a data file containing the molecule of interest, and FILE.lt is the resulting MOLTEMPLATE file created by ltemplify.py. To understand the meaning of these arguments, see [this example](#Example-1) ***Note: Tiresome details to follow.*** ### *First time readers should skip to the [examples section](#examples)* -------------------------------------------------------- ### Required arguments "ltemplify.py" requires one argument: the name of a LAMMPS data file. However (as shown in the example above), it also reads LAMMPS input scripts. *(Note: If LAMMPS input scripts are included, then they must appear before the DATA file in the argument list. See examples below.)* "ltemplify.py" also accepts many arguments to select the atoms belonging to the molecule of interest and customize the output. ## Optional arguments |Argument | Explanation | |-----------------|--------------| |-name *NAME* | Specify the name of the molecule described in the output (LT) file. Later on, moltemplate users will refer to the molecule or atoms contained in your LT file by this name. (The optional "inherits" keyword can be used to select a force field.) | |-atomstyle "*style*" | Specify the name of the LAMMPS atom_style. By default ltemplify.py will determine this from a comment following the "Atoms" line in the DATA file. Use quotes to surround hybrid atom styles. (eg. -atomstyle "hybrid bond ellipsoid"). If absent the "full" atom style is used by default. | |-columns "*column_list*" | As an alternative to -atomstyle, you can specify the name of each column in the Atoms section. This list must be surrounded by quotes (eg -columns "id mol type charge x y z") | |-mol "*molID_list*" | Select the molecule you want to appear in in the resulting LT file according to its molecule-ID number. To select more than one molecule, supply a list of numbers surrounded by quotes. | |-id "*id_list*" | Select atoms by their atom-IDs. Use quotes to surround the list of atom ID numbers. Unselected atoms will be omitted. | |-type "*type_list*" | Select atoms by their types. Use quotes to surround the list of atom type numbers. | |-datacoeffs | Put force field information in the data file, not in an input script. (By default, force field parameters will be placed in the "In Settings" section which will eventually be written to a LAMMPS input script.) | |-ignore-comments | Do not infer atom, bond, angle, dihedral, and improper type names from comments in the data file. | |-infer-comments | Infer atom, bond, angle, dihedral, and improper type names from comments in the data file. | |-atom-type-map *MAPFILE* | Alternatively, specify a two-column text file containing a lookup table which maps atom type integers (1st column) from the DATA file to desired moltemplate-style *@atom* type names (2nd column). *(This will cause any comments in the DATA file to be ignored.)* | |-ignore-coeffs | Ignore all force field parameters (coeffs). Omit from output file. (This is useful when using external force fields, such as OPLSAA.)| |-ignore-angles | Ignore angles, dihedrals and impropers. Omit from output file. (This is useful when using external force fields, such as OPLSAA.)| |-ignore-bond-types | Ignore the 2nd column in the "Bonds" section of the LAMMPS data file, and create a "Bond List" section in the resulting MOLTEMPLATE LT file which omits the bond types. (This is useful when using external force fields, such as OPLSAA.)| | |-ignore-masses | Ignore all masses in the data file. Omit from output file. (This is useful when using external force fields, such as OPLSAA.)| |-prepend-atom-type *STR* | prepend the string from the *STR* argument to the beginning of all atom type names. | |-preamble *STR* | Print the string *STR* at the beginning of the file generated by ltemplify.py. (Example: *'import "oplsaa.lt"'*) This argument can be used multiple times if you want to prepend multiple strings at the beginning of the file. | Examples showing typical argument usage are [included below](#Examples). #### Default behavior *Note that by default (if the "-mol", "-id", or "-type" arguments are omitted), "ltemplify.py" will copy all of the information from the LAMMPS files into an LT file that describes the entire system. Normally, this is not very useful.* #### Details All atoms, bonds, angles, dihedrals, and impropers and their associated types will be converted to moltemplate "$" or "@" counter variables (and the relevant portion of each file will be moved to sections with the correct header names). Coefficients, atom styles, and most force-field styles and settings *should* also be included in the resulting .LT file. ltemplify.py also understands simple group commands (using "id", "molecule", or "type" styles) and "fix shake" and "fix rigid" (untested 2019-8-31). However most other fixes, and complex group commands are not understood. Those commands must be added to the resulting .LT file manually. (More details [here](#Known-bugs-and-limitations).) ### Fixes and Groups ltemplify.py has *limited* support for "fix" and "group" commands, including "fix shake", "fix rigid", and "fix poems". Other fixes must be added manually to the file generated by ltemplify.py. (Such as fix "restrain", "bond/create", "bond/break", "bond/react", "ttm", etc...) ltemplify.py can understand simple (static) "group" commands, and will include them in the output file, if it can determine that they contain any relevant atoms. (Fixes depending on irrelevant groups are also deleted.) *Note: This feature has not been tested carefully. So please review all of the group and fix commands generated by ltemplify.py to make sure they refer to the correct atoms. And please report any bugs you find. (-Andrew 2018-8-28)* ### Automatic generation of atom, bond, angle, dihedral, improper names By default ltemplify.py generates atom, bond, angle, dihedral, and improper, type names and id names automatically. This resultis in atoms with types like "@atom:type3", and IDs like "$atom:type3_7" (I.e. the 7th atom of type 3.) ### Inferring atom type names from comments *However,* ltemplify.py uses comments in the "Masses" section of the LAMMPS DATA file (if present) to determine the name of each atom type. Consider the following excerpt from a hypothetical data file: ``` Masses 1 12.01 # c3 2 1.008 # h3 3 1.008 # ho 4 16.00 # oh ``` This means atoms of types 1, 2, 3, and 4 will be referred to as "@atom:c3", "@atom:h3", "@atom:ho" and "@atom:oh", respectively in the moltemplate (LT) file created by ltemplify.py. #### Ignoring comments The "*-ignore-comments*" argument will disable this behavior and assign numeric names to the atom types in the usual way (eg "*@atom:type1*", "*@atom:type2*", "*@atom:type3*", "*@atom:type4*"). ### Bond, Angle, Dihedral, and Improper type names Similarly, by default, bonds and angles are automatically assigned to type names like "@bond:type4", "@angle:type7". *However, if comments appear* directly following the line in the header file "*N* bond types", then these comments will be interpreted as a list of bond type names (optionally preceded by an integer). (The same is true of angle, dihedral, and improper type names.) Consider this excerpt from a LAMMPS data file: ``` 2 atom types # c3 # h3 2 bond types # CCethane # c3_h3 2 angle types # c3_c3_h3 # h3_c3_h3 ``` In this example, bonds of type 1 and 2 will be referred to as "@bond:CCethane" and "@bond:c3_h3" in the moltemplate file, respectively. Similarly, angles of type 1 and 2 will be referred to as "@angle:c3_c3_h3" and "@angle:h3_c3_h3", respectively. (As in the previos example, atoms of type 1 and 2 will be referred to as "@atom:c3" and "@atom:h3" respectively. You can specify atom type strings *either* here, or in the Masses section.) (As before, the "*-ignore-comments*" argument will disable this behavior.) If you forget to add comments to the LAMMPS data file before running *ltemplify.py*, you can always use a text-editor (or *sed*) to manually find and replace all instances of "@atom:type1" with something more meaningful, like "@atom:c3", for example. ## Force fields Some data files contain a list of *angle, dihedral, or improper* bonded interactions. If so, then by default *ltemplify.py* will include this information in the moltemplate (LT) file that it creates. Sometimes, data files lack this information. Either way, force fields (including "OPLSAA", "GAFF2", and "COMPASS"), contain rules for generating these interactions automatically. Hence, users may intentionally wish to exclude this information from the moltemplate files that ltemplify.py generates when this information is contained in the force field they want to use. (They can do this using the "-ignore-coeffs", "-ignore-angles", and "-ignore-bond-types" arguments explained below.) ### Using the inherits keyword to specify force fields Moltemplate provides several different force fields to choose from (such as OPLSAA, GAFF2, or COMPASS). In addition, users can create their own custom force-fields. To use these force fields, you must specify the one you want to use using the *-name* argument with the *inherits* keyword ("**-name** "MOLECULE_NAME inherits FORCE_FIELD"") For example: ``` ltemplify.py -name "Ethane inherits GAFF2" \ -ignore-coeffs \ ethane.data > ethane.lt ``` This will ask ltemplify.py to create a file defining molecule named "Ethane". Later when moltemplate is used to read this file, the "GAFF2" force field will be used to generate angles, dihedrals and impropers, and lookup their force field parameters. In addition, after ltemplify.py is finished, the user must manually insert the following line *at the beginning* of the file that ltemplify.py created. For example: ``` import "gaff2.lt" #<-- define the GAFF2 force field so we can use it later # --- the text below was generated by ltemplify.py --- Ethane inherits GAFF2 { ... } ``` ltemplify.py does not do this for you. A list of available force fields can be found in the "moltemplate/force_fields/" directory distributed with moltemplate on github. ### -ignore-coeffs The optional "*-ignore-coeffs*" argument will force ltemplify.py to ignore the force field parameters that it encountered in the user's input script or DATA file. The resulting LT file will omit this information. If you plan to use a force field with this molecule, then this information will be present in the force field you are using, so there's no need to include it in the resulting LT file you are creating now. (Later when you run moltemplate.sh on the LT file that ltemplify.py created, it will use the force field to lookup these force field parameters.) ### -ignore-angles If the original DATA file has "Angles", "Dihedrals", or "Impropers", you can use the "*-ignore-angles*" argument if you want to force ltemplify.py to ignore/remove those interactions from the LT file which ltemplify creates. (Doing that will allow the force field rules to take precedence later when we run moltemplate.sh on that file.) ### -ignore-bond-types Similarly, when using force-fields, you only need to specify a list of *which pairs of atoms* are bonded together. The force-field will determine the type and properties of each bond (eg, equilibrium rest length, stiffness, etc...) according to atom type names and the force field rules. To do that, you must force *ltemplify.py* to ignore the existing bond type information present in your data file using the "*-ignore-bond-types*" argument. This will force ltemplify.py to ignore the bond types in the (2nd column of the) "Bonds" section of the LAMMPS data file that you provided. In this way, the bond type can be determined later by moltemplate.sh in a way which is consistent with the force field you selected. See [below](#Examples-using-force-fields) for examples. #### Warning *ltemplify.py is experimental software.* *Unlike moltemplate.sh*, the *ltemplify.py* script has limited understanding of all of the features available in LAMMPS. Please review the resulting ".LT" file and check for errors. (If necessary, convert any remaining atom, bond, angle, dihedral, or improper id or type numbers to the corresponding \$ or @ variables.) Some exotic pair styles which have their own special syntax are not understood. These interactions must be converted to moltemplate format manually. Support for "group" and "fix" commands is also [experimental](#Fixes-and-Groups) Please report errors in the behavior of ltemplify.py. ## Examples #### Example 1 ``` ltemplify.py -name Ethane -molid "1" FILE.in FILE.data > ethane.lt ``` This example creates a new file ("ethane.lt") containing a new type of molecule (named "Ethane"), consisting of all the atoms whose molecule-ID number equals 1. *(Presumabely, the first molecule in FILE.data is an ethane molecule.)* ltemplify.py reads the atom coordinates and bonded interactions from FILE.data. Other information relevant to that molecule (including the atom_style, force-field styles and parameters, groups and fixes) are read from "FILE.in" (which is presumabely a LAMMPS input script file). (*Again, it is not necessary to include a LAMMPS input script in the argument list. However important information is typically contained in LAMMPS input script files, so if you have one, including it is recommended. However a data file is enough.* **NOTE:** If present, the input script(s) (eg "FILE.in"), must appear ***before*** the "data" file (eg. "FILE.data"), in the argument list.) Later on, you can use that molecule to build larger systems using moltemplate. For example: ``` # ---- system.lt ---- import "ethane.lt" ethanes = new Ethane.move(-13.2,5.1,3.7) [4].move(0.0,0.0,4.1) [4].move(0.0,4.1,0.0) [4].move(4.1,0.0,0.0) ``` (In this example, running "moltemplate.sh system.lt" will generate a 4x4x4 box of "Ethane" molecules. See chapter 4 of the moltemplate manual.) Note: Selecting atoms by molecule-ID only works if you are using one of the "molecular" atom\_styles (such as "atom\_style full"). If you are using a different atom\_style (such as "atom\_style angle" or "atom\_style bond"), you can select the atoms you want either by type or by id number. (See below.) #### Example 2 Sometimes, the information describing your molecule will divided into multiple lammps input scripts. (For example, one input script may contain various *style* commands. The next input script may contain *coeff* commands.) In that case, these input scripts should appear in the argument list *before the data file*, and in the order in which they are read by LAMMPS. ``` ltemplify.py -name Ethane -molid "1" FILE1.in FILE2.in FILE.data > ethane.lt ``` #### Example 3 ``` ltemplify.py -name Ethane -id "13 14 15 61*69" FILE.in FILE.data > ethane.lt ``` In this example, only atoms whose ids are 13, 14, 15, and 61 through 69 are included. #### Example 4 ``` ltemplify.py -name Ethane -type "1 2 3" FILE.in FILE.data > ethane.lt ``` In this example, only atoms whose type is 1, 2, or 3 are included. #### Example 5 ``` ltemplify.py -name EntireSystem FILE.in FILE.data > entire_system.lt ``` This creates a template for a new molecule object (named "EntireSystem"), consisting of ***all*** the atoms in the lammps files you included, and saves this data in a single LT file ("entire\_system.lt"). This file can be used with moltemplate.sh (and/or ttree.py) to define large systems containing this molecule. Note: Again, the input scripts ("FILE.in" in this example) should appear before the data file ("FILE.data") in the argument list. ### Examples using force fields: You can also use *ltemplify.py* to create molecules that use 3rd-party force fields such as OPLSAA, GAFF2, COMPASS, .... #### Example 6 This example demonstrates how to build a molecule using the "GAFF2" force field. The following example extracts molecule 1 from "FILE.in" and "FILE.data". ``` # This example creates a new file, "ethane.lt", which will contain the # instructions for building a "Ethane" molecule using "GAFF2". First # specify which file contains the definition of the "GAFF2" force field: echo "import gaff2.lt" > ethane.lt # Then use ltemplify.py to extract information from FILE.in, FILE.data ltemplify.py -name "Ethane inherits GAFF2" \ -molid "1" \ -ignore-angles -ignore-bond-types -ignore-coeffs \ FILE.in FILE.data >> ethane.lt # Note: if you want to build a simulation containing these molecules, # you will have to create a "system.lt" file which refers to "ethane.lt" # and then run moltemplate.sh on this file. ``` As mentioned earlier, comments in "file.data" will determine the name of each atom type and *should match atom type names in the force field*. In this example, the angle, dihedral, improper, and bond-type information is stripped from the original file.data (and will be generated later according the the rules defined in the "GAFF'2' force field). The name of the molecule ("Ethane inherits GAFF2") includes a reference to the force field ("GAFF2") which will be used to lookup this information. (Note: The "GAFF2" force field parameters are typically defined in a file named "gaff2.lt". Hence in this example we used "echo" to insert a link to "gaff2.lt" at the beginning of the "ethane.lt" file so that moltemplate.sh will know where to find them. Alternatively, this could be done manually by the user.) ## Known bugs and limitations #### Exotic styles are not supported ltemplify.py does ***not*** understand the syntax of exotic many-body pair\_styles such as tersoff, sw, meam, reax, dpd, edip, dipole, lubricate, hbond/dreiding (even though these styles are supported by moltemplate). After running ltemplify.py, the user must manually edit the resulting ".lt" files. For example: ltemplify.py will not understand wildcard characters ("*" characters) which typically appear in the "pair\_coeff" commands or "Pair Coeffs" section when using these many-body pair styles. You will have to remove the extra lines automatically generated by ltemplify.py and put the wildcard characters back (eg "pair\_coeff * * ...") manually. (Later the user may need to run moltemplate using the appropriate "-a" command line args to make sure the various atom types are assigned to the correct numbers. This is usually needed in order to keep them consistent with the order of parameters in the corresponding pair style's input files. In moltemplate you can manually assign atom types to numbers using the *-a* argument, as explained in the moltemplate manual.) In addition, auxiliary atom types (such as the "hydrogen" atom type required by hbond/dreiding) will not even be parsed. If you are using the "hbond/dreiding" pair style, you will have to manually specify the atom type for the hydrogen-atom mediator in every "pair\_coeff" command after running ltemplify.py #### Wildcard characters ("*") expansion Moltemplate is often confused whenever wildcard characters ("\*" characters) appear inside any of the the "coeff" commands (or "Coeff" sections of the data file). So ltemplify.py attempts to remove these characters and expand these commands, generating multiple lines of output, and listing each atom type explicitly. (This is also done for bond types, angle types, dihedral types, and improper types.) This may not be what you want. (For example, this can be a problem if you are using a many-body pair style which requires you to specify "* *" for the atom types, such as *tersoff*, *eam*, or *sw*.) ## Python API It is possible to access the functionality of *ltemplify.py* from within python (*without* invoking ltemplify.py using subprocess.run(), os.system(), or writing files to the file system). To do that, you can create python strings containing the contents of the LAMMPS data file (and input scripts) and use Ltemplify.Convert() to convert them into MOLTEMPLATE (.LT) format. However, (as you can probably tell) making this possible within python was an afterthought. Currently, the recommended way to do this is to pass the same command line arguments (described above) to the constructor of the *Ltemplify* object. *Then* invoke the *Convert()* function. *(Alternatively, you can also edit the data members of the Ltemplify object directly after it is created, instead of using the command-line arguments. But doing it that way exposes you to the horrifically messy contents of the Ltemplify object. Perhaps in the future, I will clean it up.)* ```python class Ltemplify(object): def __init__(self, argv): """ The constructor requires a list of command line arguments to figure out the format of the output file we will generate. This meaning of these arguments is explained above. Note: You can either specify the input scripts and data files in the argument list, OR specify them later by passing them as arguments to the Convert() member function. (The second approach is preferred.) """ def Convert(self, out_file, input_data_file=None, input_script_files=None): """ Converts a data file (and, optionally, one or more input scripts) into a new file ("out_file") which is in MOLTEMPLATE (.LT) format. The arguments can be either filenames or StringIO objects. The "input_script_file" argument can be a single string or StringIO object, or a list of such objects. """ ``` ## Usage example inside python The goal of this example is to demonstrate how to invoke the features of *ltemplify.py* from within python using strings instead of files. So I created long strings containing the contents of a LAMMPS data file, and several input scripts. Then I convert these files into StringIO objects. Then I use Ltemplify.Convert() to convert them into MOLTEMPLATE (.LT) format. *(My apologies for this example being so long.)* ```python data_file_contents = \ """ LAMMPS Description 6 atoms 5 bonds 2 atom types # c2 # hc 2 bond types # C-C # C-H 0.0 48.00 xlo xhi 0.0 48.00 ylo yhi 0.0 48.00 zlo zhi Masses 1 12.011 # c2 2 1.008 # hc Atoms # full 1 1 1 0.00 -0.6695 0.0 0.0 2 1 1 0.00 0.6695 0.0 0.0 3 1 2 0.00 -1.23422 -0.85446 0.0 4 1 2 0.00 -1.23422 0.85446 0.0 5 1 2 0.00 1.23422 -0.85446 0.0 6 1 2 0.00 1.23422 0.85446 0.0 Bonds 1 2 1 2 2 1 1 3 3 1 1 4 4 1 2 5 5 1 2 6 """ input_script_file1_contents = \ """ atom_style full units real bond_style harmonic pair_style lj/cut/coul/long 10.0 10.0 pair_modify mix geometric special_bonds lj/coul 0.0 0.0 0.5 kspace_style pppm 0.0001 """ input_script_file2_contents = \ """ pair_coeff 1 1 0.076 3.55 pair_coeff 2 2 0.03 2.42 bond_coeff 1 340.0 1.08 bond_coeff 2 549.0 1.34 set type 1 charge -0.23 set type 2 charge 0.115 timestep 2.0 dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 run 200000 """ import io data_file = io.StringIO(data_file_contents) input_script_file1 = io.StringIO(input_script_file1_contents) input_script_file2 = io.StringIO(input_script_file2_contents) input_script_files = [input_script_file1, input_script_file2] args=['-atomstyle', 'full', '-name','Ethylene inherits GAFF2', '-mol', '1', '-ignore-angles', '-ignore-bond-types', '-ignore-coeffs'] # Create an Ltemplify object with these settings: import moltemplate ltmp = moltemplate.ltemplify.Ltemplify(args) output_file = io.StringIO() # Now convert this to a file in MOLTEMPLATE format ltmp.Convert(output_file, data_file, input_script_files) output_file.seek(0) output_file_contents = output_file.read() # ("output_file_contents" is a string containing the contents of the # file in MOLTEMPLATE (.LT) format.) ``` moltemplate-2.22.4/doc/doc_mol22lt.md000066400000000000000000000254161505070741300173450ustar00rootroot00000000000000mol22lt.py =========== *mol22lt.py* is a program for converting MOL2 files into moltemplate (LT) file format. ## *WARNING: BETA SOFTWARE. THIS SOFTWARE IS EXPERIMENTAL AS OF 2024-12-05* ## Usage: ``` mol22lt.py \ --in FILE.MOL2 \ --out FILE.LT \ [--name MOLECULE_NAME] \ [--charges charges.txt] \ [--ff FORCE_FIELD_NAME] \ [--ff-file FORCE_FIELD_FILE_NAME] ``` ## Example: Convert polyphenylene sulfide (PPS) polymer (stored in a file named "PPS_5mer.mol2") into moltemplate format: ``` mol22lt.py \ --in PPS_5mer.mol2 \ --out PPS_5mer.lt \ --name PPS5 \ --ff GAFF2 \ --ff-file "gaff2.lt" ``` Later on, you would use this "PPS_5mer.lt" file we just created by referring to it in another file (usually "system.lt"). Here is an example "system.lt" file which uses the "PPS_5mer.lt" file we just created: ``` import "PPS_5mer.lt" pps5_copy = new PPS5 # (instantiate a single copy of the "PPS5" polymer) ``` To make multiple copies of "PPS5", you could use: ``` import "PPS_5mer.lt" pps5_copy1 = new PPS5.move(-24.7, -3.9, -4.3) pps5_copy2 = new PPS5.move(-21.3, 1.9, 0.7) ``` To prepare a LAMMPS simulation, we would enter this command into the terminal: ``` moltemplate.sh system.lt ``` *(Once defined, molecules (like "PPS5") can be customized and combined with (bonded to) other molecules, as demonstrated in the [moltemplate manual](https://moltemplate.org/doc/moltemplate_manual.pdf#section.9).)* ## *WARNING: THIS SOFTWARE DOES NOT WORK WITH MULTIPLE CHAINS* This software does not work with MOL2 files containing multiple "chains". *("Chains" are optional features located in the [SUBSTRUCTURE section of some MOL2 files](http://chemyang.ccnu.edu.cn/ccb/server/AIMMS/mol2.pdf).)* However there is a manual workaround. ([See below](#working-with-multiple-chains).) ## Details The [MOL2 file format](https://zhanggroup.org/DockRMSD/mol2.pdf) is a versatile file generated by many popular molecular simulation software tools (including AmberTools, Gaussian, OpenBabel, and the [RED-server](https://upjv.q4md-forcefieldtools.org)). This program will extract the following information from a MOL2 file, converting the result to a moltemplate LT file (using the "full" atom-style). - charge (column 9 of the ATOM section) - atom-names (column 2 of the ATOM section) - XYZ coordinates (columns 3,4,5 of the ATOM section) - atom-type (column 6 of the ATOM section) - subunit-id (column 7 of the ATOM section) - subunit-name (column 8 of the ATOM section) - bonds (columns 2 and 3 from the BOND section) This program will *IGNORE* the following information in a MOL2 file: - *any information* ***not*** *contained in the ATOM or BOND sections* - atom id (column 1 from the ATOM section) - bond id (column 1 from the BOND section) - bond type (column 4 from the BOND section) - "chain" (subunit/substructure ID numbers *are* considered, but not the "chain") - status bits (columns 10 and 5 from the ATOM and BOND sections, respectively) If the MOL2 file contains multiple subunits a new molecule-object definition will be created for each subunit. In that case, if you want the entire system to be stored in a single molecule definition, use the *--name* argument. (See below.) #### MOL2 file format requirements - The *atom-names* (2nd column) must be unique within each molecular subunit. - All of the atom-ID numbers and subunit-ID numbers in the file must be unique and begin at 1 (although the order can vary). ### Force Fields The atom type names (column 6 of the MOL2 file) may correspond to atom types used by popular force-fields (such as AMBER GAFF or GAFF2). If you want to use these force fields in your simulations, you must let moltemplate know the name of force field and the file that stores the force field parameters using the *--ff* and *--ff-file* arguments. *(Example: "--ff GAFF2 --ff-file gaff2.lt")* ### Molecular Subunits LT files are typically used to store (one or more) molecule type definitions (or monomers or other types of molecular subunits). The LT files generated by *mol22lt.py* contain definitions of all of the molecules or molecular subunits (a.k.a. "substructures") defined in the MOL2 file. Again, if you want the entire system to be stored in a single molecule definition, use the *--name* argument. #### Redundant Subunits If the the MOL2 file contains multiple identical types of molecules or molecular subunits, the resulting LT file will contain multiple redundant definitions of the same molecular subunits (but with different atomic coordinates). This won't cause any problems (other than larger LT files). *(If, for some reason, the user wants to avoid redefining the same types of molecules or molecular subunits, they should supply a MOL2 file containing only a single copy of that molecule or subunit. Later they can use moltemplate's "new", ".move()", and ".rot()" commands to instantiate multiple copies of the molecular subunit at those positions instead of redefining it.)* ### Centering the molecule(s) The *mol22lt.py* ignores the "CENTROID" and "CENTER_OF_MASS" sections of the MOL2 file. Instead, each molecular subunit (or the entire molecule) can be manually recentered or rotated by editing the LT file generated by this program and appending a line containing a sequence of *.move()* and/or *.rot()* commands to correct the position. In the example above, if the "PPS5" polymer is centered at (24.7,3.9,4.3), we could append this line to the end of the "PPS_5mer.lt" file to recenter it: ``` PPS5.move(-24.7, -3.9, -4.3) ``` This will modify the definition of the "PPS5" molecule, adding (-24.7, -3.9, -4.3) to the coordinates of all the atoms the molecule (before it is copied/instantiated using the "new" command). ## Arguments ### --in FILE.mol2 Specify the name of the MOL2 file you want to convert. *(If omitted, the terminal (stdin) is used by default.)* ### --out FILE.lt Specify the name of the moltemplate file (LT file) you want to create. *(If omitted, the terminal (stdout) is used by default.)* ## Optional Arguments ### --charges CHARGES.txt By default *mol22lt.py* will read the charges from the MOL2 file (if present). But if the the charges in the MOL2 file are absent or not correct, you can also customize them by supplying a file containing the correct charges using the *--charges* argument. This is a one-column text file containing one number per line *(Comments following '#' characters are allowed.)* The charges in this file must appear in the same order as the atom-ID numbers in the first column of the MOL2 file. ### --name MOLECULE_NAME By default *mol22lt.py* will treat each molecular subunit (a.k.a. "substructure") in the MOL2 file as an independent molecule. If there are bonds connecting them together, they will be included, however each molecular subunit will have a different molecule name. *(And the atoms in different subunits will be assigned to different molecule-ID numbers.)* This is inconvenient to use. Later you want to create multiple copies of this entire molecule (polymer), you will have to copy each one of these molecular subunits that it is built from. The *--name* argument allows you to group everything together in a single molecule definition. Later on, you can refer to this entire compound molecule using the *MOLECULE_NAME* you gave it. *(And all of the the atoms in the entire file will share the same molecule-ID.)* This is useful if you plan to use this molecule as a building block for creating larger simulations. *Note:* There is no need to use the *--name* argument if your MOL2 file only contains a single molecular subunit definition. This argument was intended for use with more complex molecules that contain multiple subunits, such as polymers. ### --ff FORCE_FIELD If the molecules are associated with a particular force field (such as GAFF2), the user can specify that using this argument (eg. "--f GAFF2"). The atom names in the MOL2 file will be used to lookup the force field parameters from that force field. *(You should probably also specify the name of the file containing that force field using the --ff-file argument.)* ### --ff-file FORCE_FIELD_FILE This will add a line to the beginning of the LT file generated by this program telling moltemplate to load a file. (Typically this file contains atom type definitions and force field parameters.) In the example above, if you are using the GAFF2 force field, you would use *"--ff-file gaff2.lt"*. (The "gaff2.lt" stores the GAFF2 parameters.) ### --upper-case-types This will force all of the atom *type* names to use upper-case letters. *(This is useful for fixing some force-field specific format errors.)* ### --lower-case-types This will force all of the atom *type* names to use lower-case letters. *(This is useful for fixing some force-field specific format errors.)* ### --upper-case-names This will force all of the atom names to use upper-case letters. ### --lower-case-names This will force all of the atom names to use lower-case letters. *(Note that atom names are used to identify atoms in bonds. They are not used to lookup force-field information. Make sure they remain uniquely named, even after changing capitalization.)* ## Working with multiple chains If your MOL2 file contains multiple chains, split it into multiple MOL2 files (one per chain). Then convert each file separately. Afterwards, if you want to define a large molecular complex (such as a protein with quaternary structure), you can use moltemplate to define a large molecule composed of multiple chain subunits. For example, suppose we have a .mol2 file containing two chains. If we split that file into two files ("chainA.mol2", "chainB.mol2"), we can create two .lt files, one for each chain: ``` mol22lt.py --in chainA.mol2 --out chainA.lt --name ChainA --ff GAFF2 --ff-file "gaff2.lt" mol22lt.py --in chainB.mol2 --out chainB.lt --name ChainB --ff GAFF2 --ff-file "gaff2.lt" ``` Then we can then can manually create a new .lt file (eg. "protein_with_2_chains.lt") defining a molecular complex containing two chains: ``` import "chainA.lt" # Defines "ChainA" import "chainB.lt" # Defines "ChainB" ProteinWith2Chains { a = ChainA b = ChainB } ``` And then (in our "system.lt" file) we can instantiate that complex this way (for example): ``` protein1 = new ProteinWith2Chains ``` ## Python API It is possible to access the functionality of *mol22lt.py* from within python. Example: ```python import moltemplate # Open the file you want to convert fMol2 = open('PPS_5mer.mol2', 'r') # Now create a new moltemplate file fLT = open('PPS_5mer.lt', 'w') # Write the contents of the new file ConvertMol22Lt(fMol2, fLT, ff_name = 'GAFF2', # <-- optional argument (force field) ff_file = 'gaff2.lt', # <-- optional argument (ff file) object_name = 'PPS5') # <-- optional argument (molecule name) ``` moltemplate-2.22.4/doc/doc_raw2data.md000066400000000000000000000047231505070741300175550ustar00rootroot00000000000000raw2data.py =========== ## Description **raw2data.py** replaces the coordinates of a LAMMPS data file with new coordinates. ## Typical usage ``` raw2data.py -atomstyle ATOMSTYLE FILE_OLD.data < COORDS.raw > FILE_NEW.data ``` This will create a new LAMMPS DATA file named "FILE_NEW.data" whose atom coordinates are copied from the COORDS.raw file, but is otherwise identical to the original DATA file (eg, "FILE_OLD.data"). The optional -atomstyle ATOMSTYLE argument tells raw2data.py about the format of the DATA file. If not specified, the atom style is "full" by default. ## Arguments ATOMSTYLE is a quoted string, such as "full" or "hybrid sphere dipole" indicating the format of the data file. It can be any of the [LAMMPS atom styles](https://docs.lammps.org/atom_style.html) such as "angle", "bond", "charge", "full", "molecular", "dipole", "ellipsoid" or any hybrid combination of these styles. (See caveats below.) FILE_OLD.data The second argument to raw2data.py is the name of a DATA file you want to read. raw2data.py will replace the coordinates in the "Atoms" section of this file, while preserving the rest of the data file. COORDS.raw is a simple 3-column ASCII file containing the coordinates of the atoms in your system. It has a very simple format: ``` -122.28 -19.2293 -7.93705 -121.89 -19.2417 -8.85591 -121.6 -19.2954 -7.20586 -121.59 -20.3273 -2.0079 -122.2 -19.8527 -2.64669 -120.83 -19.7342 -2.2393 : : : ``` The order of the atoms in this file should match the ATOM-ID number in the first column of the "Atoms" section of the FILE_OLD.data file. (...I THINK... To be on the safe side, use a DATA file with the atoms in sorted order.) ### Exotic atom styles When using hybrid atom styles, you must enclose the argument in quotes, for example: "hybrid sphere dipole" #### Warning 1 I have not tested using raw2data.py with exotic (non-point-like) atom styles. (I suspect that the script will not crash, but dipole and ellipsoid orientations, and other internal degrees of freedom will not be updated remain in their initial state.) Try using [pizza.py](http://pizza.sandia.gov/doc/Manual.html) instead if you are simulating systems with exotic data types. #### Warning 2 "raw2data.py" is not a stand-alone script. Make sure dump2data.py is located in the same directory with raw2data.py. Note: Although I have not tested it, I suspect many of the other arguments that work with "dump2data.py", such as "-scale", and "-xyz" also work with raw2data.py. moltemplate-2.22.4/doc/moltemplate_manual_README.md000066400000000000000000000021341505070741300221120ustar00rootroot00000000000000Where can I find the moltemplate manual? =========== ### The PDF file for the moltemplate referance manual can be downloaded here: **[https://www.moltemplate.org/doc/moltemplate_manual.pdf](https://www.moltemplate.org/doc/moltemplate_manual.pdf)** Please let me know if the web site is down or the PDF file is out of date. ***Why?*** I became concerned about the github download size. The moltemplate manual is a large binary file which changes rapidly. Every time a minor change was made to the manual, the git repository would grow by about 700kB in size. #### *Instructions for building the manual* *Although there is no reason for most users to do this, it is possible to construct the PDF file using the files in the *moltemplate_manual_src* subdirectory. If you have *pdflatex* installed, you can use these commands to create the "moltemplate_manual.pdf" file:* ``` cd moltemplate_manual_src/ pdflatex moltemplate_manual pdflatex moltemplate_manual bibtex moltemplate_manual bibtex moltemplate_manual pdflatex moltemplate_manual pdflatex moltemplate_manual mv moltemplate_manual.pdf ../ cd ../ ``` moltemplate-2.22.4/doc/moltemplate_manual_src/000077500000000000000000000000001505070741300214225ustar00rootroot00000000000000moltemplate-2.22.4/doc/moltemplate_manual_src/2bead_monomer.jpg000066400000000000000000000067141505070741300246450ustar00rootroot00000000000000JFIFHHC   '!%"."%()+,+ /3/*2'*+*C  ***************************************************!X"B!1AQa"2q#3BR$5CrtTb-!1"AQq32RS ?" ~v9F'Mq3wG^nqkw,4/v: =IvV_$CF`֎=.bcz7)[LJ<c3+k]UYQ;2%si3'8+-EKU5VmҾ"RTOi1ZA.]j;Dض掣}d%)h$ra,Z9mUjKdM^-4ޞSt+=)*}k 5Wk#GX "*FxDDqk Zک߃UoZ|nT6>f80*kV+ 7ƴI,#SD!M $Da85u$ e+VZ&W0rI%cOlR;jy=E=V'Ȫ4NG86ZK-mLM9$n"~J Am5T35&KOFD$['ߴeLTxTT@w%@%x^x^T$/v\ ];3<>?qY>\Ƿd-;/i~1V:.W9]1'rWrsr 2V#&J.ӵZPS( 2ˑ;N[/Q@G,&n3"QCAC+9 6|( ̈p/DZ1̑pkA tղê#U }8 tik.+)[(n#*W um$;4UBHV6AArEu,j oA%GT[ML#Aj5- ]ZFjP4 }HJIΦT³ZNiY-e-Lp@\_($N})-BJ}|㒪^E!^ d˱ZR""y,ΨFޮ?+$GO9`R۵kƓ݁cQ8^Lz;>j+k"8L 9>_jןg vF=ieQqE%s&̵{hi5ĬHr78wVe<SQ9eo`Ǭikj)^n}DzH 9yQbc%poEIW6]!](o"DE=p깃O_7AqP זgH}8A~q*/\,=mLoPVHlӜzE6Ϊ⊿Lp^pAm荒cYkZр:<.D@DDD@DDD@DDD@DDD@DDD@DDD@DDD@DDEús?֪Zpcao>W,q7Gm<􌷚*gRe(gPǝ&;cub…9܍ y8Orܚ4m-dofc`=p3߯\m.Ń[OrEC[o"YI6@Ő?@*]2Qo]EɾDDƞ5Lg)Jqźz0r'e+es4\ - I{uOj'ݣS o,vJYi..|027;a ӌ`2Bľ*(GU\xd"}LzC/o&:Ylqey̕ǶFd8-u)'!#e =IS^־Fx28>!ѻ8Hڥ-#`M*BjRE^qщʳ$zmr>!ꊯw|&r./EɫZK?z.iqTۿ$cw@Z; ֚W<{5'sCLӝ=݃~+qV>MYtnk:0P18e8>鑜+QƫGy۟djXY[?;.vg“4ջKZCkdq]e9YW;_m=V:}(cr }mU?ԻCw*Xf|٤;+ԗ ɷ!䟖rKfŚZTQ sxa;=;+r( L& kG@@죟%/' C]QwZX\F!(mmɻ]} 򖥨X]:\#-TEo0f#p;)-E>7{#$C<' w k$2q^\nOH>2;uu]K\t",BP" AZ_Weն"LDt""" moltemplate-2.22.4/doc/moltemplate_manual_src/2bead_polymer.jpg000066400000000000000000000352301505070741300246530ustar00rootroot00000000000000JFIFHHC   %# , #&')*)-0-(0%()(C   (((((((((((((((((((((((((((((((((((((((((((((((((((!"N!1AQa"2q#Rbr$3BC%45St7Tcs3!1"AQq2a3#BRS ?D@Sj;vܦ~|#7/7-pNc;}W0U 8ѳX:5Z߂//L%nS8[-ԼcÞ}K1Q:mc˪*gy.W8XY]Uֵ}-TURbfQ"RTOr r~KkZ(uDƶoGsXzHC CsÜmMjH꫱jKdH^-4ɧ\Nvk 4\pw\ӂAWsy>ï~}6N/<2"*FxDDD@xCI-Ud&=8*UxSQ)N7X ;-'Z׫AR?  t* &,Z3c sl.W]_U>NpIr^W52B}DILp YF)kFaujCkŸ'rm1-Π7ϨVwy)*(NUa]mh#ukPUHMn+L:uL^ !^0gx9ⶫ80" ΪZy'|pkZ;W֪qlS(D@DZWVIUq1#&S%|[TFU<9.٠nOTzں>;i_}oyVڣSW{n2gBx"ofZ=^f6<<ϲGWY3 cwͳԽ]D!@?5-ZRFJ)i"kKWlS\1N5=C0z;hlm{kISW@8\p)sv+qkv(*okOEUI{IC_/_JFG#nT^Q=DEVxqnk*/~~R1?p&PqpaK+S ִJT)@tPSHJ˩^!^V*7VRJxN0 ^#vHH+R}W+L)$Apqw zd^/Ui&\h016N焑s#w=\:ːj"f0kʱL9-6"/B" Ofϥ8Xs|߼P<8g!;nV{h+rHf,!izEbqs=1'r̫̹y9XC+tz:U2Wܷ7NjAMl2)eȊ1<@v\ОQ@E,'n3~ ^Pҳm0Woa""zޝ]B4t "2G%̅|:U/#0=Jve,o__dGE GWK(A[MbYF$tSJRgNOl"""" Ǜt CU,x[00~@o˳n4p-4u# `+vҷ٭ QXt*j螉z0Ŝkr1}K7++ύ|93ad¼?G{\]dm<^9.?iaT֝;=);1zj٨`)nNIw[G"KL""w rٕml""/Hֽ-p!}"|\V+dNCϺaܺ/-c%e+e?>2Sh8Ckvw<=Ⲽ<т@⴨ ,q\,M歱ۨimQYb\>6J3THg(m>I9׃Vt_=+6l ѹ tN g[]3g)@?KxAKxDC\3k2r)BOpprDDuTOUsA#K_kA湟M-AX4 /.p]k!]$uҐ]H.li|hM msYU?C8m-+c?⤾i {rזZ7JHkExkJNz(qs~E\> {o4EUDΦaqoGABnZvŏԂ4bL.3u~%}C-_`P씍s8%Cgᥧ*Vj762XkŎsʰ쩯XRнtV+`33Ը{; "*D@DDyU4Heic摂 D8:^ݭnAѸnݱ>17%t_3Lr2Fv?U CDׁ}4gp33O[jʈN㈏KuFQQ0Q>'į-k5q WW vUYZ'^_(v,Ȯn٦-ŽA{x#8?paϢ_.q;sӥk^zDEL""+))QW+b:Q4tI4k"seS뇝'ND18][+!Qh鵍lGBFH'{j%]|g‡2.c*bv9˓gOvk]j?pHr7`DE+apJwq^k2Gc4յavĴEzI_8ei#*JK?AjhmCWa<={!<3-DPD@S/մv8,T0K&tycCNx)ƬX*efyq+uI'%<"̛F#DE bitT8u\xjh a`j ]#99XMlƥ nőEѐ"r鼌 M$zzH@8ƩJp, H MStl5ufBI*?](潧V-_-/WqD2#n>%Zmh RGqL֘8N3?U!U u>2,rH0 Z8Ir mՐI466A8D\D@V_iw d"Y=?i[Wis2I8*QO_-ֺ`$ܚ^{{F+ 7\w$4pE靰[eO+Ij,¶;ej+7 "zpZIulUu7\󅡬Jƚ$j*v;gP_s4Dβ21m_j|Lm;y~սfR]AlDPїB=GpYĺ""D^ՔfC y7#T!s-[J l} PVWwfh(#{!dyA;mtn-{K\ӂ0Zgll/z7rK4F!N͔oLd6H.!ijknZ\V{}) #uWjEgQß#!tHiWF]i܇v?NْE,y|ќd.8ZA8#t]=c-yqܬIk=V :AFûA˾K"X֗l^1]0dq>@|Ky(/S kwXAao-%6RΤ05]AdC(0pٝ O?٩[!C&p$hϲ !q3w(F~J[>?Z),mK9,.Y[U(iQ*QvQxbSj{LE'6V2^T]M`)%WeV8z2$ϑ.sI=[ZjN[,:#& FȲ6qHFTh)93QpErtS &7iE\TA%\IN9Q+`3>Fϟx{ K8_A9a˄+AޫMLP6rT$#R[̬?_.QP[b2!4us@B59= (]tԾSз28CGϙ"NYaV0g|=RFNOkB-ncMS sZ N*3G7/rފAE&H hvÏFN0yR4N䶵E sv“eGWUUR|O=88j* ')i?ySFc(5K{ǻ9:\*Ko p:ze-4UXrVVURZiixf%g}X:+SZ(ߖl6*߂dPF`k0fx>Nci Qm Egs~ejil99HY;bs]]W]:f\d {zoX3{Edо x=y.ZmKmzEt{A$yEꞎlnjEmKLBlZ9^@nCNi2k͌{dw‹{Y{ye*1_dvm`d <1;RNqRbyZe+a#]/Db,8,l\i A]ѓj#N&U> {8X>09(%ZKv>!\Ȓ}o=8>5WZK˞KE;xvdc᥺]w}s2S7'+Y=OIXzQ[rI ڭ{ˣ`n}}Zʚ'@I, cĜPxyƚtT.Ǵ;sl>AC9lǫde" |Km^YLC%cX]o{(.GѤ|H?QzdWG rR٦i'`69qȫ nE43܄ }["Vͼ>W_TZk+H[dxڃ&< Lv4(dNu;$1yh.'z cm--DCЈ+y;CLRqr%@[@qз4X5vX?Ժ(Rce̢=7FOI~MjeP\i;tQ" /*xj饧A+KrsH 㮴^g1^hABZ4ۉCF 8xoe,f~Lcהj̵k,M-t}UY쐆7I?){OޮQS!٭;RýOm{j.53rc}0GB0Ҝo~jPO΍\dy DDD@h5vwյ.ǧq\~\tx%ӖH㉧Fxd:4"~{N;ey @#l>aVyxDkzˁеqO$*C,fnl7)fhZzo]t{/O+\RHcd=9ip<=nUtwNϟ@{CCFA mNb_L"" º 9S$<2Pwy0cW9Q*c-oP kgW./k_$V;gԟ\\ƣZX[f6 ~i?Բ-7ʶ]_/QkwѿFlk N+-YDeˉ;_X^ e߶2y'7M'`]m9}]˗!5V;*he|1Uu\:TD9xp8,yA3q/]PDDAQRڠ@dxiݼN?gSOu۴+-KI/Nͽcoe@$%sKI7=.dz֒28d?]Տl84̵WqBͰ0) ;dZF}:GXjߣU]D1^4nJS# GwNkHKqt>#;j }.[`:5Ohh$9ckbiR<""" """ +;HrV4;쨨FR. 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(Each time, you do, your "my_force_field.lt" file will grow larger and larger as *amber2lt.py* appends more and more atom types and interaction types to the existing file. *If you need to make changes to the original FRCMOD file, remember to delete the "my_force_field.lt" file before you start over again.*) ### *Unfortunately that is not how I created these examples* These examples were created before the *amber2lt.py* and *mol22lt.py* tools were available. Eventually, I will update these examples to follow this new protocol. Meanwhile... ### *The atomic charges in these examples are not correct* *WARNING: (In many of these examples, I obtained partial charges from the OPLSAA parameter file located [here](http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm).)* ***PLEASE DO NOT DO THIS!*** This is not how the AMBER force field was intended to be used. It will probably not result in accurate behavior. #### It is the user's responsibility to calculate atomic charges correctly. Charges are often stored in MOL2 files, which can be generated using * [RED-server](https://upjv.q4md-forcefieldtools.org) * [AmberTools](https://ambermd.org/AmberTools.php) (using a [variety of methods](http://ambermd.org/tutorials/basic/tutorial4b/index.htm)) Again, once generated, the information in the file (including the charges) can be extracted using the [mol22lt.py program](../../../doc/doc_mol22lt.md#mol22ltpy), which is included with moltemplate. ***(WARNING: This program is experimental as of 2022-8-25.)*** Alternatively, you can try using the [OpenForceField tools](https://github.com/openmm/openmmforcefields#partial-charges-for-small-molecules) to [calculate these charges](https://open-forcefield-toolkit.readthedocs.io/en/latest/api/generated/openforcefield.topology.Molecule.html#openforcefield.topology.Molecule.compute_partial_charges_am1bcc). The OpenForceField tools are not bundled with moltemplate. If someone submits a script to help convert the files generated by these tools into moltemplate format, I would be happy post it and update these examples. (-Andrew 2022-8-25) ### Requirements The AMBER examples require a version of LAMMPS compiled with support for the optional "EXTRA-MOLECULE" package (because the AMBER force field currently uses *dihedral_style fourier*). If you encounter the error *"Invalid dihedral_style"*, then see [this page](https://docs.lammps.org/Build_package.html) for instructions to compile LAMMPS to support this package. ### Improper angles The style of improper interaction used by AMBER force fields depends on an angle which depends on the order of the atoms surrounding the central atom. When multiple atoms have the same type, this creates ambiguity in atom order. Since there is no guarantee that moltemplate will choose the same atom order as other molecule builders (such as AmberTools), this can lead to small unavoidable discrepancies in energies and forces computed by LAMMPS and AMBER. But their effect should be neglegible. ### Bloated lammps input scripts By default, LAMMPS input scripts prepared using moltemplate contain the entire contents of the GAFF or GAFF2 force-field, even when simulating small systems with just a few atom types. This is harmless, but if you want to get rid of this extra information, follow the instructions in the "README_remove_irrelevant_info.sh" files. moltemplate-2.22.4/examples/all_atom/force_field_AMBER/benzene/000077500000000000000000000000001505070741300243315ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_AMBER/benzene/README.md000066400000000000000000000051511505070741300256120ustar00rootroot00000000000000Benzene Example =================== This simple example demonstrates how to build a simulation containing a box full of benzene molecules and run a simulation at conditions of 298K, 1 barr. The number of benzene molecules, and box size can be controlled by editing the [system.lt](./moltemplate_files/system.lt) file. The simulation conditions can be controlled by editing the [run.in.npt](./run.in.npt) file. #### Images The number of molecules in the simulation and and the simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ### Details The benzene molecules in this example use the AMBER (GAFF2) force-field. *(The GAFF2 force-field is also available.)* This means that the database of force-field parameters in "gaff2.lt" will be used to generate angles, dihedrals, and impropers. The "moltemplate_files/benzene.lt" file contains these lines which refer to GAFF2: ``` import "gaff2.lt" Benzene inherits GAFF2 { ... } # (see "benzene.lt") ``` ### *WARNING: The atomic charges in this examples are not correct* The AMBER for field does not include charge information. (In this example, they were borrowed from the corresponding atoms in the ["oplsaa2024.lt" file](../../../../moltemplate/force_fields/oplsaa2024.lt). Do not do this!) The generation of atomic partial charges requires 3rd party software. For suggestions how to calculate charges correctly, see [README.md](../README.md). Then choose a 3rd party program to calculate partial charges for the atoms in each type of molecule. Then edit the corresponding ".lt" files in the "moltemplate_files" directory accordingly. ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Requirements This example requires a version of LAMMPS compiled with support for the optional "EXTRA-MOLECULE" package (because the AMBER force field currently uses *dihedral_style fourier*). If you encounter the error *"Invalid dihedral_style"*, then see [this page](https://docs.lammps.org/Build_package.html) for instructions to compile LAMMPS to support this package. moltemplate-2.22.4/examples/all_atom/force_field_AMBER/benzene/README_remove_irrelevant_info.sh000077500000000000000000000007011505070741300324460ustar00rootroot00000000000000 # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in AMBER/GAFF2 ("gaff2.lt") which you # are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_AMBER/benzene/README_run.sh000077500000000000000000000035101505070741300265100ustar00rootroot00000000000000# --- Running LAMMPS --- # -------- REQUIREMENTS: --------- # This example requires building LAMMPS with the "EXTRA-MOLECULE" package. # (because it makes use of "gaff2.lt" which uses dihedral_style fourier). # If you encounter the error *"Invalid dihedral_style"*, then this page: # https://docs.lammps.org/Build_package.html # for instructions to compile LAMMPS to support this package. # -------- PREREQUISITES: -------- # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_AMBER/benzene/README_setup.sh000077500000000000000000000017141505070741300270500ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -checkff system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_AMBER/benzene/README_visualize.txt000066400000000000000000000055311505070741300301260ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_AMBER/benzene/images/000077500000000000000000000000001505070741300255765ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_AMBER/benzene/images/benzene.jpg000066400000000000000000000352701505070741300277350ustar00rootroot00000000000000JFIFHHC     C    _yK,+#GB+r^gm@|Ƕ®Lb {_=uX6Wmϧ۰NSy{5X~ܖsUO^\ެZ^.Mڽͱ\W;J:Z+Ju/gU8fo8_ {l~\ӋdyW.])ȥlbJ e6WDb~a f$jػn`_Ϗ9l2Ė> y#D3~T 5ֺ\^1:ն17Kà񇆘/sg^ozȫ0vgkQ8Si=gf~fdYb&RY3 ߁n~U汄͸^{F )WnL.~Y4}MEgcF;ukp%˼k'R˄ 3͒0¿o}'W0~y6@ي^kskJ[v%)F5Yct񼳟L<6{ru3WR<4JnQֿIKs)?[mΖЫO1xƖk}\!3;Gc4FfmLg,Igٍ鞗w99F\ʜUr]UzmjO"x[V{4_t˼o˅yxG]~͟7g jzx[è#rZ5VsKQ< q f/qwkO/NvjnoVq[=9%kn=cگ7ϚVs1~5\3\+A & n]+:0?=Z|c#xı^fWxηLW{poWsxV:t=5G= 1h]Ǒ<)gb׏=-kgsbV>Ncy=tJ}nvנ쾯NJ@? 1uyZ9ǩdy;h)sOt`'r|cGxPJݞFSs'R99AoC}>CWxVN0̖vsz :ܝX5ՙmgv-̔O[#stN^NS+ 0!"1@#o-k1Rn󒺨<JNo Ʋ$nȧ蕌-Ų˵Wv=4&>NMInMte-t;{h4,_>*kZdЫesLnj#րi94ӧs3%wBuXFb}Pmާ KFڲzc䚶raSoRZ;d19j}Mo+9N۽D6YQq]8v>~eqRI9 uћOE)鰧r-ٽjAyl`- P-.R-:+ɎMclO~Th. آ/pY'Rx\vmRJ+a2lɳf򝹻7=vlပ$rLWl'<زӬz8봗6lQ:#ܛ8m6Z9VV7#٣q6(h s%Em5'nVq\ ;Cd*:mɲ}KJ'֩uPwKna=b"NlI^GFþ1qY;6V);YyQ>tx춚y-ja* Nb[6Գ3N|؍R?U*:Ӭ9m{Hu4kji?KڙSHJj1aL3SjTgit庻TشJRdEX:k2C~hc}0~EBPM"9Rf/]xwuZIZOMbgI cy/f ,nEy{k92U]hA;2'z?PMeѳf͜>Y nh+jw U, Ս^q.mKr!4w2>DJO[U疓m dg+;36ZO6ߨI1DAH'e^`u!- 0'^^ҜeijlOCbK}+98 hMb) rǍjqӢu(h"Kpۏ-/jS/'#{QC&e T*J+썏`QO[I0b\WʌHae \XA iSk/ʷ\I(nU&MȘ;eQJSxN7qUhU[lY?hϹCh;O2 !01"@AQa#Bq2R?]6)k$7/?‹Ac)2K-`6f;%TՐU<_\Q so#*Q'vD+(^D~ZzW'l՘&w宺qYPj^W49*GJ(*e~heQ:_0E]SEW=*:yg~X& g4۟o@߅c6hpUX,jI@N-;?lE p+$nW.Y Mhcl=y]зE_[z6 %۩tJW(}.<uL1UTwX}')Z>h= \j'X@(:XldFxRbq7M Nћ%3TpVVrFﭧV#!ulCҚy) [+D,*k.j<ڶOī"TAcX)5dA"jQbsUeA {w. d0웆p!B,ujš`ddT{sI@-;K5H˳>Y[k ƷiZum%ހjIK]$xAS?gyz_ Q* ԼAToJ>S¥Ġz+oYlaw*YoG ÚRu$f):gyj63HuyWT[8+&wMm4>Yu4bD ^W&\R2'YSZsYj#$anZvGKNgCvVx4ŖV?/$4`HHhHуG D(M\ 6&_)(G,mmHl%$;#Gp߻[E j5p dPlKx|s[L"NMLS/4C,U}6N=B }F>HOV 1o,%K hثSe/04S,vA~Ǩ'ioBZU7e~HeU>މG"/,Įj)"L0`KfEϨY2]0$G0`Hڡ^ ]F 1 %1[jɡ0$AzL0$i^=']|e迲$Mӄ;_茞M55Y.U׏Hq0`Hx6MVe[juh#Cwf)(G,lfҺ9b%ZZ<í~!E.)މ#Q>Jת0%o?Wnp""EN8esiH$&+frchM->,uc0`DtrC]\ ?86\{o%%Js1! $`<95 *F֌)DGYh5YVzc=Sc!%8{ܩIͷ"4+&F1ߧk -x{fDk>0` }l1fL4Ⱦrt| >Ť꺫Ne 8dO%̳:yYŔړDVMݴ_I<ͪiVZAޭT--Gy1Th- UƖCJQ-hp+K"Y|c!6U0ͧ/u5{˝[=ӢՔeS £jR}{4/M)F"/ϵ3dОםvFiyX5AjܴnT+` Ob㍮) Zr&l)l>.bVa+c˄z^?h"dD6zמW7+%)EL:#U!\տI`Mɼ֞UNW}n}G~~#0Ӧ(E̒98m͔*" KQz1yG/J^#xоVLܻ${C5~Ր>KhUݖ'I:+LaCEL]Tke)#""_]yX w Ymi]uT)>1qPtpTc.ieƾl;)Ek*:q҅8w]^Ls>dzmQyŘ~ۛ 4a&+/, 3(#l50cU6&yR׼}RNE*& ٌپI(/xwWF}Q qVhAR!/elKv{O$T* uo emEhRxe/{G8%0toRicY-W> F':pmu)~SYʹJ57EӾiBrTjIݓV$꣇y,iYAJ'`&qfǗq6R;q3I =*S%pP"_iXse›7A 0$9Y.ԩY&ZU˾.jKҸ2ڗ?(|oHO{X>e.'}7w&]*:-28(7F:1y]eJH&ϼ&:+pg,3Fg'ًpӆ.6!wX|Qzv'PaN_'SѯD5-1K̬.oEBA4 ('F1bYa k\.3qcӪ]4oM N*E^#_?qThf<#T=V3]N$" A`{)BXa!7P-2\mZ*8By>%qG['Yw_r)RdhP'_?lZ.]f]|?oZJy[( rDe_f8MbHNĝVsn <Og('$SD}ˉ&+X2sմ4-d'h3UR׺1Ma"RTĸUU)98| k(y W:mҫ#aVT0fڙ]j5Β2qNFq5NRLG̻.Pes]e,+-dm=.~ȴE m>YcFЌ!ֵgW0D]x1ʼQ~cMPֻק44chXg Q9 *"hjq;w{.JT(3ТФi8tJv\J&ϣaǷ&m"]+7sO0lg3(#"&98߼_`ݥw(vrbY[ `=@}`) "lAɇlex.MsJ)J?NT%A9ͻ(rrAٷ*]5l6L^HRF(3o٪.^|bO+vw{\B7exG}S3_q8NQIa }䲧[6c9f[ kӶEzDYu&He#1L(L;JؓR3+EQCoaiG08cY-N /wQ,q<Jv;԰+V&eDR*"8ϩ_Jk,: /kIV"? vՔ{{}ח?C]%u iFFY5~{n-乞/$Vnmcz3qܲZ*9>TQѷ`;dLcyJkXв1*?D#J<5/a`wj6VzO/<5EF-0{ fϯJՇrtd`s^Xu49\Թ kwͣ#Zλ0̥PASw bA~yHXY֘YUc=o-opH`ڱw2F5&9er톄|zLܹUjëZ_6; }!_XFkv3`<XXn2xDࠗ;ڎksսOe |ȫSqSez%pPd8њk\lIZiSs8VXLJycC$TSɈb1IfJMOH*U'/~cb8g5yU w׊A AA %H-y@@iC`OP23`KZoc6N26=={ͫXYe\A;H012Q(`yHWגc0ˆu3K(_021Qjmpx0 _ >®ьSu.qtdZ4iAIE^\nuTGaURРʹZ۔Szr7p>=YO%!(C+$ŕny ௩j(v$-h 7Xy逬 JRd|^DnWPgt;ZT'<ikD1q G5pMI[ jݠL\efM"kg@H^^@;f %)%}걼OgU4?૆_ Fy -m6O\Vt6< pjC ,jez)&`q+xLRcN1˞U{TWWv{TǡA+SY>!>͆ui9 v@sz6b=gbZqT0. 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z5{c+ A^.QD;(lЊiTkU] t] pAZ+ೌy$uӀvGQ>Suް0 j 4eLuNޞ,1N9tS!=E*c~0o:UѥMdWa\hhE|,rX?u˫4z Jҡ'BBU:}9NPE,( _5Q^*LD7Pw FګE3'=x%轿C"Q0J @}cSˣnuXc3(>zXi2 KU&m҂;͹6⒀ @ 5b69 PW'u.*xh81&-4" t'RP‰z)@'XqurXv*i\# ݠah _[oj@~=;xC;۵* W PAETEm)zD]$>9ʸXHv`$ Qit4+a$+`yaYFomoltemplate-2.22.4/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/000077500000000000000000000000001505070741300300365ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt000066400000000000000000000042021505070741300320230ustar00rootroot00000000000000 import "gaff2.lt" # The "gaff2.lt" file is usually located in the "force_fields" # subdirectory distributed with moltemplate. # Excerpt: # # @atom:ca # Sp2 C in pure aromatic systems # @atom:ha # H bonded to aromatic carbon # # WARNING: CHARGES ARE INCORRECT # For this example, I manually looked up the charge of each atom using the # OPLSAA parameters from the "oplsaa.prm" file distributed with TINKER: # http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm # DO NOT DO THIS! # Normally simulations in AMBER are assigned charges using the # "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools. # Using the OPLSAA charges instead will NOT reproduce the behavior of AMBER. # For more details how to calculate charges correctly, see: # https://github.com/jewettaij/moltemplate/blob/master/examples/all_atom/force_field_AMBER/README.md Benzene inherits GAFF2 { # atomID molID atomType charge X Y Z write('Data Atoms') { $atom:c1 $mol @atom:ca -0.115 -0.739 1.189 -0.00733 $atom:c2 $mol @atom:ca -0.115 0.614 1.208 0.35167 $atom:c3 $mol @atom:ca -0.115 1.353 0.019 0.35867 $atom:c4 $mol @atom:ca -0.115 0.739 -1.189 0.00667 $atom:c5 $mol @atom:ca -0.115 -0.614 -1.208 -0.35133 $atom:c6 $mol @atom:ca -0.115 -1.353 -0.019 -0.35833 $atom:h11 $mol @atom:ha 0.115 -1.309 2.106 -0.01233 $atom:h21 $mol @atom:ha 0.115 1.088 2.14 0.62267 $atom:h31 $mol @atom:ha 0.115 2.397 0.034 0.63467 $atom:h41 $mol @atom:ha 0.115 1.309 -2.106 0.01267 $atom:h51 $mol @atom:ha 0.115 -1.088 -2.14 -0.62233 $atom:h61 $mol @atom:ha 0.115 -2.397 -0.034 -0.63533 } write('Data Bond List') { $bond:c12 $atom:c1 $atom:c2 $bond:c23 $atom:c2 $atom:c3 $bond:c34 $atom:c3 $atom:c4 $bond:c45 $atom:c4 $atom:c5 $bond:c56 $atom:c5 $atom:c6 $bond:c61 $atom:c6 $atom:c1 $bond:c1h1 $atom:c1 $atom:h11 $bond:c2h2 $atom:c2 $atom:h21 $bond:c3h3 $atom:c3 $atom:h31 $bond:c4h4 $atom:c4 $atom:h41 $bond:c5h5 $atom:c5 $atom:h51 $bond:c6h6 $atom:c6 $atom:h61 } } # Benzene moltemplate-2.22.4/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/system.lt000066400000000000000000000005001505070741300317160ustar00rootroot00000000000000import "benzene.lt" # <- defines the "Benzene" molecule type. # Periodic boundary conditions: write_once("Data Boundary") { 0.0 64.00 xlo xhi 0.0 64.00 ylo yhi 0.0 64.00 zlo zhi } benzenes = new Benzene [8].move(8,0,0) [8].move(0,8,0) [8].move(0,0,8) moltemplate-2.22.4/examples/all_atom/force_field_AMBER/benzene/run.in.npt000066400000000000000000000044271505070741300262740ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- minimize 1.0e-4 1.0e-6 100000 400000 # -- simulation protocol -- timestep 1.0 thermo 100 dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz print "---------------------------------------------------------------------------" print "First, use Langevin dynamics to randomize the initial shape of the molecules" print "---------------------------------------------------------------------------" # Give each atom a random initial velocity consistent with a system at 1000K. velocity all create 1000.0 12345 fix 1 all momentum 100 linear 0 0 0 fix fxlan all langevin 1000.0 1000.0 5000.0 123456 # temp: 1000K fix fxnve all nve run 20000 unfix fxlan unfix fxnve print "---------------------------------------------------------------------" print "Optional: Use short high pressure run to get rid of small bubbles (in" print " case any exit). Later we will restore ordinary pressure.)" print "---------------------------------------------------------------------" fix fxlan all langevin 298.0 298.0 5000 123456 # temp: 298 K fix fxnph all nph iso 500.0 500.0 1000.0 # pressure: 500 atm run 80000 unfix fxlan unfix fxnph print "---------------------------------------------------------------------" print " Now continue the simulation using a Nose-Hoover Thermostat/Barostat " print "---------------------------------------------------------------------" # temperature: 298 K, pressure: 1 atm fix fxnpt all npt temp 298.0 298.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 #thermo_modify flush yes run 5000000 write_data system_after_npt.data moltemplate-2.22.4/examples/all_atom/force_field_AMBER/benzene/run.in.nvt000066400000000000000000000031361505070741300262760ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # OPLSAA atom charges are stored in a separate file. # Load that file now: include "system.in.charges" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 500 #thermo_modify flush yes run 200000 write_restart system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/000077500000000000000000000000001505070741300261425ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/README.md000066400000000000000000000052361505070741300274270ustar00rootroot00000000000000Ethylene, Benzene mixture ============== A mixture of two small organic molecules using the *OPLSAA* force field. In this example, the ethylene molecules were initially arranged in a rectangular lattice. The benzene molecules were also arranged in a lattice, and were shifted to avoid overlap with the ethylene molecules. *(Alternatively, you can create a single lattice and specify the number of ethelene and benzene molecules you want in it using moltemplate's "new random([],[])" command, which is explained in [the manual](https://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1). This gives you more control over the concentration of each ingredient. You can also use PACKMOL to create random mixtures of molecules.)* #### Images The number of molecules, positions, and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ### *WARNING: The atomic charges in this examples are not correct* The AMBER for field does not include charge information. (In this example, they were borrowed from the corresponding atoms in the ["oplsaa2024.lt" file](../../../../moltemplate/force_fields/oplsaa2024.lt). Do not do this!) The generation of atomic partial charges requires 3rd party software. For suggestions how to calculate charges correctly, see [README.md](../README.md). Then choose a 3rd party program to calculate partial charges for the atoms in each type of molecule. Then edit the corresponding ".lt" files in the "moltemplate_files" directory accordingly. ## Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Requirements This example requires a version of LAMMPS compiled with support for the optional "EXTRA-MOLECULE" package (because the AMBER force field currently uses *dihedral_style fourier*). If you encounter the error *"Invalid dihedral_style"*, then see [this page](https://docs.lammps.org/Build_package.html) for instructions to compile LAMMPS to support this package. README_remove_irrelevant_info.sh000077500000000000000000000007011505070741300342000ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in AMBER/GAFF2 ("gaff2.lt") which you # are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/README_run.sh000077500000000000000000000035101505070741300303210ustar00rootroot00000000000000# --- Running LAMMPS --- # -------- REQUIREMENTS: --------- # This example requires building LAMMPS with the "EXTRA-MOLECULE" package. # (because it makes use of "gaff2.lt" which uses dihedral_style fourier). # If you encounter the error *"Invalid dihedral_style"*, then this page: # https://docs.lammps.org/Build_package.html # for instructions to compile LAMMPS to support this package. # -------- PREREQUISITES: -------- # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/README_setup.sh000077500000000000000000000017141505070741300306610ustar00rootroot00000000000000# Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -checkff system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt000066400000000000000000000055431505070741300317420ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} pbc box -shiftcenterrel {-0.05 -0.05 -0.05} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/images/000077500000000000000000000000001505070741300274075ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/images/benzene.jpg000066400000000000000000000352701505070741300315460ustar00rootroot00000000000000JFIFHHC     C    _yK,+#GB+r^gm@|Ƕ®Lb {_=uX6Wmϧ۰NSy{5X~ܖsUO^\ެZ^.Mڽͱ\W;J:Z+Ju/gU8fo8_ {l~\ӋdyW.])ȥlbJ e6WDb~a f$jػn`_Ϗ9l2Ė> y#D3~T 5ֺ\^1:ն17Kà񇆘/sg^ozȫ0vgkQ8Si=gf~fdYb&RY3 ߁n~U汄͸^{F )WnL.~Y4}MEgcF;ukp%˼k'R˄ 3͒0¿o}'W0~y6@ي^kskJ[v%)F5Yct񼳟L<6{ru3WR<4JnQֿIKs)?[mΖЫO1xƖk}\!3;Gc4FfmLg,Igٍ鞗w99F\ʜUr]UzmjO"x[V{4_t˼o˅yxG]~͟7g jzx[è#rZ5VsKQ< q f/qwkO/NvjnoVq[=9%kn=cگ7ϚVs1~5\3\+A & n]+:0?=Z|c#xı^fWxηLW{poWsxV:t=5G= 1h]Ǒ<)gb׏=-kgsbV>Ncy=tJ}nvנ쾯NJ@? 1uyZ9ǩdy;h)sOt`'r|cGxPJݞFSs'R99AoC}>CWxVN0̖vsz :ܝX5ՙmgv-̔O[#stN^NS+ 0!"1@#o-k1Rn󒺨<JNo Ʋ$nȧ蕌-Ų˵Wv=4&>NMInMte-t;{h4,_>*kZdЫesLnj#րi94ӧs3%wBuXFb}Pmާ KFڲzc䚶raSoRZ;d19j}Mo+9N۽D6YQq]8v>~eqRI9 uћOE)鰧r-ٽjAyl`- P-.R-:+ɎMclO~Th. آ/pY'Rx\vmRJ+a2lɳf򝹻7=vlပ$rLWl'<زӬz8봗6lQ:#ܛ8m6Z9VV7#٣q6(h s%Em5'nVq\ ;Cd*:mɲ}KJ'֩uPwKna=b"NlI^GFþ1qY;6V);YyQ>tx춚y-ja* Nb[6Գ3N|؍R?U*:Ӭ9m{Hu4kji?KڙSHJj1aL3SjTgit庻TشJRdEX:k2C~hc}0~EBPM"9Rf/]xwuZIZOMbgI cy/f ,nEy{k92U]hA;2'z?PMeѳf͜>Y nh+jw U, Ս^q.mKr!4w2>DJO[U疓m dg+;36ZO6ߨI1DAH'e^`u!- 0'^^ҜeijlOCbK}+98 hMb) rǍjqӢu(h"Kpۏ-/jS/'#{QC&e T*J+썏`QO[I0b\WʌHae \XA iSk/ʷ\I(nU&MȘ;eQJSxN7qUhU[lY?hϹCh;O2 !01"@AQa#Bq2R?]6)k$7/?‹Ac)2K-`6f;%TՐU<_\Q so#*Q'vD+(^D~ZzW'l՘&w宺qYPj^W49*GJ(*e~heQ:_0E]SEW=*:yg~X& g4۟o@߅c6hpUX,jI@N-;?lE p+$nW.Y Mhcl=y]зE_[z6 %۩tJW(}.<uL1UTwX}')Z>h= \j'X@(:XldFxRbq7M Nћ%3TpVVrFﭧV#!ulCҚy) [+D,*k.j<ڶOī"TAcX)5dA"jQbsUeA {w. d0웆p!B,ujš`ddT{sI@-;K5H˳>Y[k ƷiZum%ހjIK]$xAS?gyz_ Q* ԼAToJ>S¥Ġz+oYlaw*YoG ÚRu$f):gyj63HuyWT[8+&wMm4>Yu4bD ^W&\R2'YSZsYj#$anZvGKNgCvVx4ŖV?/$4`HHhHуG D(M\ 6&_)(G,mmHl%$;#Gp߻[E j5p dPlKx|s[L"NMLS/4C,U}6N=B }F>HOV 1o,%K hثSe/04S,vA~Ǩ'ioBZU7e~HeU>މG"/,Įj)"L0`KfEϨY2]0$G0`Hڡ^ ]F 1 %1[jɡ0$AzL0$i^=']|e迲$Mӄ;_茞M55Y.U׏Hq0`Hx6MVe[juh#Cwf)(G,lfҺ9b%ZZ<í~!E.)މ#Q>Jת0%o?Wnp""EN8esiH$&+frchM->,uc0`DtrC]\ ?86\{o%%Js1! $`<95 *F֌)DGYh5YVzc=Sc!%8{ܩIͷ"4+&F1ߧk -x{fDk>0` }l1fL4Ⱦrt| >Ť꺫Ne 8dO%̳:yYŔړDVMݴ_I<ͪiVZAޭT--Gy1Th- UƖCJQ-hp+K"Y|c!6U0ͧ/u5{˝[=ӢՔeS £jR}{4/M)F"/ϵ3dОםvFiyX5AjܴnT+` Ob㍮) Zr&l)l>.bVa+c˄z^?h"dD6zמW7+%)EL:#U!\տI`Mɼ֞UNW}n}G~~#0Ӧ(E̒98m͔*" KQz1yG/J^#xоVLܻ${C5~Ր>KhUݖ'I:+LaCEL]Tke)#""_]yX w Ymi]uT)>1qPtpTc.ieƾl;)Ek*:q҅8w]^Ls>dzmQyŘ~ۛ 4a&+/, 3(#l50cU6&yR׼}RNE*& ٌپI(/xwWF}Q qVhAR!/elKv{O$T* uo emEhRxe/{G8%0toRicY-W> F':pmu)~SYʹJ57EӾiBrTjIݓV$꣇y,iYAJ'`&qfǗq6R;q3I =*S%pP"_iXse›7A 0$9Y.ԩY&ZU˾.jKҸ2ڗ?(|oHO{X>e.'}7w&]*:-28(7F:1y]eJH&ϼ&:+pg,3Fg'ًpӆ.6!wX|Qzv'PaN_'SѯD5-1K̬.oEBA4 ('F1bYa k\.3qcӪ]4oM N*E^#_?qThf<#T=V3]N$" A`{)BXa!7P-2\mZ*8By>%qG['Yw_r)RdhP'_?lZ.]f]|?oZJy[( rDe_f8MbHNĝVsn <Og('$SD}ˉ&+X2sմ4-d'h3UR׺1Ma"RTĸUU)98| k(y W:mҫ#aVT0fڙ]j5Β2qNFq5NRLG̻.Pes]e,+-dm=.~ȴE m>YcFЌ!ֵgW0D]x1ʼQ~cMPֻק44chXg Q9 *"hjq;w{.JT(3ТФi8tJv\J&ϣaǷ&m"]+7sO0lg3(#"&98߼_`ݥw(vrbY[ `=@}`) "lAɇlex.MsJ)J?NT%A9ͻ(rrAٷ*]5l6L^HRF(3o٪.^|bO+vw{\B7exG}S3_q8NQIa }䲧[6c9f[ kӶEzDYu&He#1L(L;JؓR3+EQCoaiG08cY-N /wQ,q<Jv;԰+V&eDR*"8ϩ_Jk,: /kIV"? vՔ{{}ח?C]%u iFFY5~{n-乞/$Vnmcz3qܲZ*9>TQѷ`;dLcyJkXв1*?D#J<5/a`wj6VzO/<5EF-0{ fϯJՇrtd`s^Xu49\Թ kwͣ#Zλ0̥PASw bA~yHXY֘YUc=o-opH`ڱw2F5&9er톄|zLܹUjëZ_6; }!_XFkv3`<XXn2xDࠗ;ڎksսOe |ȫSqSez%pPd8њk\lIZiSs8VXLJycC$TSɈb1IfJMOH*U'/~cb8g5yU w׊A AA %H-y@@iC`OP23`KZoc6N26=={ͫXYe\A;H012Q(`yHWגc0ˆu3K(_021Qjmpx0 _ >®ьSu.qtdZ4iAIE^\nuTGaURРʹZ۔Szr7p>=YO%!(C+$ŕny ௩j(v$-h 7Xy逬 JRd|^DnWPgt;ZT'<ikD1q G5pMI[ jݠL\efM"kg@H^^@;f %)%}걼OgU4?૆_ Fy -m6O\Vt6< pjC ,jez)&`q+xLRcN1˞U{TWWv{TǡA+SY>!>͆ui9 v@sz6b=gbZqT0. 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"bLA!Џqhmº<Ɛ9]3Yh{5/5p KCVD21-<&Y@U<G ӄ%@~s)'z{@/DŽݎX Ap*J \r# R&dDd2^aTr"T_³߉'Ȓ I /{Xv*!ރ#moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/images/plus.svg000066400000000000000000000036001505070741300311120ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/images/rightarrow.svg000066400000000000000000000036041505070741300323230ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/000077500000000000000000000000001505070741300316475ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/benzene.lt000066400000000000000000000042241505070741300336400ustar00rootroot00000000000000 import "gaff2.lt" # The "gaff2.lt" file is usually located in the "force_fields" # subdirectory distributed with moltemplate. # Excerpt: # # @atom:ca # Sp2 C in pure aromatic systems # @atom:ha # H bonded to aromatic carbon # # WARNING: CHARGES ARE INCORRECT # For this example, I manually looked up the charge of each atom using the # OPLSAA parameters from the "oplsaa.prm" file distributed with TINKER: # http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm # -----> DO NOT DO THIS! <----- # Normally simulations in AMBER are assigned charges using the # "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools. # Using the OPLSAA charges instead will NOT reproduce the behavior of AMBER. # For more details how to calculate charges correctly, see: # https://github.com/jewettaij/moltemplate/blob/master/examples/all_atom/force_field_AMBER/README.md Benzene inherits GAFF2 { # atomID molID atomType charge X Y Z write('Data Atoms') { $atom:c1 $mol @atom:ca -0.115 -0.739 1.189 -0.00733 $atom:c2 $mol @atom:ca -0.115 0.614 1.208 0.35167 $atom:c3 $mol @atom:ca -0.115 1.353 0.019 0.35867 $atom:c4 $mol @atom:ca -0.115 0.739 -1.189 0.00667 $atom:c5 $mol @atom:ca -0.115 -0.614 -1.208 -0.35133 $atom:c6 $mol @atom:ca -0.115 -1.353 -0.019 -0.35833 $atom:h11 $mol @atom:ha 0.115 -1.309 2.106 -0.01233 $atom:h21 $mol @atom:ha 0.115 1.088 2.14 0.62267 $atom:h31 $mol @atom:ha 0.115 2.397 0.034 0.63467 $atom:h41 $mol @atom:ha 0.115 1.309 -2.106 0.01267 $atom:h51 $mol @atom:ha 0.115 -1.088 -2.14 -0.62233 $atom:h61 $mol @atom:ha 0.115 -2.397 -0.034 -0.63533 } write('Data Bond List') { $bond:c12 $atom:c1 $atom:c2 $bond:c23 $atom:c2 $atom:c3 $bond:c34 $atom:c3 $atom:c4 $bond:c45 $atom:c4 $atom:c5 $bond:c56 $atom:c5 $atom:c6 $bond:c61 $atom:c6 $atom:c1 $bond:c1h1 $atom:c1 $atom:h11 $bond:c2h2 $atom:c2 $atom:h21 $bond:c3h3 $atom:c3 $atom:h31 $bond:c4h4 $atom:c4 $atom:h41 $bond:c5h5 $atom:c5 $atom:h51 $bond:c6h6 $atom:c6 $atom:h61 } } # Benzene charges_come_from_OPLSAA/000077500000000000000000000000001505070741300362715ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_filesoplsaa_subset.prm000066400000000000000000000063431505070741300416630ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/charges_come_from_OPLSAA# This is a modified version of the file "oplsaa.prm" distributed with TINKER # http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm # In this version, all of the lines beginning with "atom" have been deleted # except for the atom types we will be using in this simulation # # If you use this file, please also cite the software this file comes from: # # Ponder, J. W., and Richards, F. M. J. Comput. Chem. (1987) 8(7), 1016-1024 # "An efficient newton‐like method for molecular mechanics energy # minimization of large molecules." # # Ponder, J. W, (2004) # "TINKER: Software tools for molecular design" # http://dasher.wustl.edu/tinker/ ############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield OPLS-AA vdwindex TYPE vdwtype LENNARD-JONES radiusrule GEOMETRIC radiustype SIGMA radiussize DIAMETER epsilonrule GEOMETRIC vdw-14-scale 2.0 chg-14-scale 2.0 electric 332.06 dielectric 1.0 ############################# ## ## ## Literature References ## ## ## ############################# The parameters supplied with TINKER are from "OPLS All-Atom Parameters for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008" as provided by W. L. Jorgensen, Yale University during June 2009. These parameters are taken from those distributed with BOSS Version 4.8. Note that "atom type" numbers and not "atom class" numbers are used to index van der Waals parameters, see the "vdwindex" keyword above The atom types with (UA) in the description are "united atom" values, ie, OPLS-UA, where any nonpolar hydrogen atoms are combined onto their attached atoms. All other parameters are "all-atom", OPLS-AA, including explicit hydrogen atoms. ############################# ## ## ## Atom Type Definitions ## ## ## ############################# atom 88 47 CM "Alkene H2-C=" 6 12.011 3 atom 89 46 HC "Alkene H-C=" 1 1.008 1 atom 90 48 CA "Aromatic C" 6 12.011 3 atom 91 49 HA "Aromatic H-C" 1 1.008 1 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 88 3.5500 0.0760 vdw 89 2.4200 0.0300 vdw 90 3.5500 0.0700 vdw 91 2.4200 0.0300 ######################################## ## ## ## Atomic Partial Charge Parameters ## ## ## ######################################## charge 88 -0.2300 charge 89 0.1150 charge 90 -0.1150 charge 91 0.1150 ethylene.lt000066400000000000000000000031551505070741300337520ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files import "gaff2.lt" # The "gaff2.lt" file is usually located in "force_fields" subdirectory # of the moltemplate distribution. # It contains definitions of the atoms "c2", "hc", as well as the bonded # and non-bonded interactions between them (and many other atoms). # # WARNING: CHARGES ARE INCORRECT # For this example, I manually looked up the charge of each atom using the # OPLSAA parameters from the "oplsaa.prm" file distributed with TINKER: # http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm # -----> DO NOT DO THIS! <----- # Normally simulations in AMBER are assigned charges using the # "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools. # Using the OPLSAA charges instead will NOT reproduce the behavior of AMBER. # For more details how to calculate charges correctly, see: # https://github.com/jewettaij/moltemplate/blob/master/examples/all_atom/force_field_AMBER/README.md Ethylene inherits GAFF2 { # atom-id mol-id atom-type charge X Y Z write('Data Atoms') { $atom:c1 $mol @atom:c2 -0.23 -0.6695 0.000000 0.000000 $atom:c2 $mol @atom:c2 -0.23 0.6695 0.000000 0.000000 $atom:h11 $mol @atom:hc 0.115 -1.234217 -0.854458 0.000000 $atom:h12 $mol @atom:hc 0.115 -1.234217 0.854458 0.000000 $atom:h21 $mol @atom:hc 0.115 1.234217 -0.854458 0.000000 $atom:h22 $mol @atom:hc 0.115 1.234217 0.854458 0.000000 } write('Data Bond List') { $bond:c12 $atom:c1 $atom:c2 $bond:c1h1 $atom:c1 $atom:h11 $bond:c1h2 $atom:c1 $atom:h12 $bond:c2h1 $atom:c2 $atom:h21 $bond:c2h2 $atom:c2 $atom:h22 } } # Ethylene moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/moltemplate_files/system.lt000066400000000000000000000031431505070741300335350ustar00rootroot00000000000000import "ethylene.lt" # <- defines the "Ethylene" molecule type. import "benzene.lt" # <- defines the "Benzene" molecule type. # Periodic boundary conditions: write_once("Data Boundary") { 0.0 48.00 xlo xhi 0.0 48.00 ylo yhi 0.0 48.00 zlo zhi } # Create 216 "Ethylene" molecules and arrange them in a 6x6x6 cubic lattice # with 8.0 Angstrom spacing. ethylenes = new Ethylene[6].move(8.0, 0, 0) [6].move(0, 8.0, 0) [6].move(0, 0, 8.0) # Create 108 "Benzene" molecules and arrange them in a 6x6x3 cubic lattice with # 8.0 Angstrom spacing in the x,y directions and 16 Anstrom spacing along Z. benzenes = new Benzene[6].move(8.0, 0, 0) [6].move(0, 8.0, 0) [3].move(0, 0, 16.0) # Now shift the positions of all of the benzene molecules, # to reduce the chance that they overlap with the ethylene molecules. benzenes[*][*][*].move(4.0, 4.0, 4.0) # Note1: You can use the "new random" command to create mixtures of different # molecule types containing an arbitrary number of molecules arranged on # a periodic lattice. (This works if all molecules have similar size.) # See manual (ch8.9.1): https://moltemplate.org/doc/moltemplate_manual.pdf # Note2: More generally you can use PACKMOL to create mixtures of molecules. # It allows us to omit the coordinates and .move() commands. And you can # specify the number of molecules you want more precisely. See example: # https://github.com/jewettaij/moltemplate/tree/master/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/ moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.npt000066400000000000000000000040051505070741300300750ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- thermo_style custom step temp ke pe etotal epair ebond eangle edihed press vol thermo 50 minimize 1.0e-4 1.0e-6 100000 400000 # -- simulation protocol -- timestep 1.0 print "---------------------------------------------------------------------------" print "First, use Langevin dynamics to randomize the initial shape of the molecules" print "(This is not really necessary, but it seems to speed up equilibration.)" print "---------------------------------------------------------------------------" # Give each atom a random initial velocity consistent with a system at 300K. velocity all create 300.0 12345 fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K fix fxnph all nph iso 50.0 50.0 1000.0 # pressure: 50 atm thermo 100 run 2000 unfix fxlan unfix fxnph print "---------------------------------------------------------------------------" print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" print "---------------------------------------------------------------------------" dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz # temperature: 300 K, pressure: 50 atm fix fxnpt all npt temp 300.0 300.0 100.0 iso 50.0 50.0 1000.0 drag 1.0 thermo 100 #thermo_modify flush yes run 100000 write_data system_after_npt.data moltemplate-2.22.4/examples/all_atom/force_field_AMBER/ethylene+benzene/run.in.nvt000066400000000000000000000027521505070741300301120ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 2.0 dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 500 #thermo_modify flush yes run 200000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_AMBER/hexadecane/000077500000000000000000000000001505070741300247705ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_AMBER/hexadecane/README.md000066400000000000000000000047321505070741300262550ustar00rootroot00000000000000Hexadecane example ============== This example is a simple simulation of many long alkane chains (hexadecane) in a box near the boiling point at atmospheric pressure. The hexadecane molecule in this example (defined in the [hexadecane.lt](moltemplate_files/hexadecane.lt) file) was constructed from monomeric subunits (named "CH2", and "CH3"). #### Images The number of molecules and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The length of each polymer can be controlled by editing the [hexadecane.lt](moltemplate_files/hexadecane.lt) file. The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ### *WARNING: The atomic charges in this examples are not correct* The AMBER for field does not include charge information. (In this example, they were borrowed from the corresponding atoms in the ["oplsaa2024.lt" file](../../../../moltemplate/force_fields/oplsaa2024.lt). Do not do this!) The generation of atomic partial charges requires 3rd party software. For suggestions how to calculate charges correctly, see [README.md](../README.md). Then choose a 3rd party program to calculate partial charges for the atoms in each type of molecule. Then edit the corresponding ".lt" files in the "moltemplate_files" directory accordingly. ## Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Requirements This example requires a version of LAMMPS compiled with support for the optional "EXTRA-MOLECULE" package (because the AMBER force field currently uses *dihedral_style fourier*). If you encounter the error *"Invalid dihedral_style"*, then see [this page](https://docs.lammps.org/Build_package.html) for instructions to compile LAMMPS to support this package. moltemplate-2.22.4/examples/all_atom/force_field_AMBER/hexadecane/README_remove_irrelevant_info.sh000077500000000000000000000007011505070741300331050ustar00rootroot00000000000000 # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in AMBER/GAFF2 ("gaff2.lt") which you # are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_AMBER/hexadecane/README_run.sh000077500000000000000000000035101505070741300271470ustar00rootroot00000000000000# --- Running LAMMPS --- # -------- REQUIREMENTS: --------- # This example requires building LAMMPS with the "EXTRA-MOLECULE" package. # (because it makes use of "gaff2.lt" which uses dihedral_style fourier). # If you encounter the error *"Invalid dihedral_style"*, then this page: # https://docs.lammps.org/Build_package.html # for instructions to compile LAMMPS to support this package. # -------- PREREQUISITES: -------- # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_AMBER/hexadecane/README_setup.sh000077500000000000000000000020221505070741300275000ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -checkff system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ rm -f run.in.EXAMPLE # <- not needed. Use "run.in.npt/nvt" instead. cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_AMBER/hexadecane/README_visualize.txt000066400000000000000000000055311505070741300305650ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_AMBER/hexadecane/WARNING.txt000066400000000000000000000012561505070741300266420ustar00rootroot00000000000000# -------- WARNING: -------- This software is experimental, and the force-fields and equilbration protocols have not been tested carefully by me. There is no gaurantee that the simulation will reproduce the behavior of real hexadecane molecules, (or even of hexadecane molecules simulated using AMBER, which should be using the same force-field). # -------- REQUEST FOR HELP: -------- However, if you notice a problem with this example, please report it. I confess I do not have a lot of experience running all-atom simulations. Peer-review is the only way to improve this software (or any software). Other suggestions are also welcome! 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See the "Installation" section in the manual.) # It contains definitions of the "@atom:c3", "@atom:hc", atoms as well as the # force-field parameters for bonded and non-bonded interactions between them # (and many other atoms). # WARNING: CHARGES ARE INCORRECT # For this example, I manually looked up the charge of each atom using the # OPLSAA parameters from the "oplsaa.prm" file distributed with TINKER: # http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm # -----> DO NOT DO THIS! <----- # Normally simulations in AMBER are assigned charges using the # "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools. # Using the OPLSAA charges instead will NOT reproduce the behavior of AMBER. # For more details how to calculate charges correctly, see: # https://github.com/jewettaij/moltemplate/blob/master/examples/all_atom/force_field_AMBER/README.md CH2 inherits GAFF2 { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:c3 -0.120 0.000 0.000 0.000 $atom:h1 $mol:... @atom:hc 0.060 0.000 0.63104384422426 0.892430762954 $atom:h2 $mol:... @atom:hc 0.060 0.000 0.63104384422426 -0.892430762954 } # Note: The "..." in "$mol:..." tells moltemplate that this molecule may # be a part of a larger molecule, and (if so) to use the larger # parent object's molecule id number as it's own. # The CH2 group is part of the Hexadecane molecule. # Now specify which pairs of atoms are bonded: write('Data Bond List') { $bond:ch1 $atom:c $atom:h1 $bond:ch2 $atom:c $atom:h2 } } # CH2 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH2.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163316030377 # DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 # DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 moltemplate-2.22.4/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/ch3.lt000066400000000000000000000056061505070741300315220ustar00rootroot00000000000000import "gaff2.lt" # <-- defines the "GAFF2" force field # The "gaff2.lt" file is usually located in $MOLTEMPLATE_PATH (and is # distributed with moltemplate. See the "Installation" section in the manual.) # It contains definitions of the "@atom:c3", "@atom:hc", atoms as well as the # force-field parameters for bonded and non-bonded interactions between them # (and many other atoms). # # WARNING: CHARGES ARE INCORRECT # For this example, I manually looked up the charge of each atom using the # OPLSAA parameters from the "oplsaa.prm" file distributed with TINKER: # http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm # -----> DO NOT DO THIS! <----- # Normally simulations in AMBER are typically assigned charges using the # "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools. # Using the OPLSAA charges instead will NOT reproduce the behavior of AMBER. # For more details how to calculate charges correctly, see: # https://github.com/jewettaij/moltemplate/blob/master/examples/all_atom/force_field_AMBER/README.md CH3 inherits GAFF2 { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:c3 -0.180 0.000000 0.000000 0.000000 $atom:h1 $mol:... @atom:hc 0.060 0.000000 0.6310438442242609 0.8924307629540046 $atom:h2 $mol:... @atom:hc 0.060 0.000000 0.6310438442242609 -0.8924307629540046 $atom:h3 $mol:... @atom:hc 0.060 -0.8924307629540046 -0.6310438442242609 0.000000 } # Note: The "..." in "$mol:..." tells moltemplate that this molecule may # be a part of a larger molecule, and (if so) to use the larger # parent object's molecule id number as it's own. # The CH3 group is part of the Hexadecane molecule. # Now specify which pairs of atoms are bonded: write('Data Bond List') { $bond:ch1 $atom:c $atom:h1 $bond:ch2 $atom:c $atom:h2 $bond:ch3 $atom:c $atom:h3 } } # CH3 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH3.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163316030377 # DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 # DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 moltemplate-2.22.4/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/hexadecane.lt000066400000000000000000000123361505070741300331300ustar00rootroot00000000000000# This example looks complicated because I split the # hexadecane molecule into individual CH2 and CH3 monomers. # # I defined it this way so that you can easily modify # it to change the length of the alkane chain. import "gaff2.lt" # load the "GAFF2" force-field information import "ch2.lt" # load the definition of the "CH2" object import "ch3.lt" # load the definition of the "CH3" object Hexadecane inherits GAFF2 { create_var {$mol} # optional:force all monomers to share the same molecule-ID # Now create an array of 14 "CH2" monomers and 2 "CH3" monomers ## --- Method 1: Specify the position of each monomer manually --- monomers[0] = new CH3.rot(0,1,0,0).move(0.0,0,0) monomers[1] = new CH2.rot(180,1,0,0).move(1.2533223,0,0) monomers[2] = new CH2.rot(360,1,0,0).move(2.5066446,0,0) monomers[3] = new CH2.rot(540,1,0,0).move(3.7599669,0,0) monomers[4] = new CH2.rot(720,1,0,0).move(5.0132892,0,0) monomers[5] = new CH2.rot(900,1,0,0).move(6.2666115,0,0) monomers[6] = new CH2.rot(1080,1,0,0).move(7.5199338,0,0) monomers[7] = new CH2.rot(1260,1,0,0).move(8.7732561,0,0) monomers[8] = new CH2.rot(1440,1,0,0).move(10.0265784,0,0) monomers[9] = new CH2.rot(1620,1,0,0).move(11.2799007,0,0) monomers[10] = new CH2.rot(1800,1,0,0).move(12.533223,0,0) monomers[11] = new CH2.rot(1980,1,0,0).move(13.7865453,0,0) monomers[12] = new CH2.rot(2160,1,0,0).move(15.0398676,0,0) monomers[13] = new CH2.rot(2340,1,0,0).move(16.2931899,0,0) monomers[14] = new CH2.rot(2520,1,0,0).move(17.5465122,0,0) monomers[15] = new CH3.rot(2700,1,0,0).rot(180,0,1,0).move(18.7998345,0,0) # (See below for a python script to generate this long list of commands.) ## Alternative strategies: ## ## --- Method 2: Create many monomers with a single "new" command --- ## The first monomer is of type "CH3" # monomers[0] = new CH3 ## The monomers in the middle of the polymer (indices 1-14) are of type "CH2" ## We can create them all with a single command. # monomers[1-14] = new CH2[14].rot(180,1,0,0).move(1.2533223,0,0) ## Note: Each monomer is rotated 180 degrees with respect to the previous ## monomer, and then moved 1.2533223 Angstroms down the X axis. ## Now move monomers 1-14 to avoid overlap with the first monomer(monomers[0]) # monomers[1-14].rot(180,1,0,0).move(1.2533223,0,0) ## The final monomer is of type "CH3" and we want to position it at the end: # monomers[15] = new CH3.rot(180.0,0,0,1).move(18.7998345,0,0) ## Note: 18.7998345 = (16-1) * 1.2533223 ## ## --- Method 3: create polymer and redefine the ends: ---- ## Create a long polymer consisting only of monomers of type "CH2" # monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) ## Delete the CH2 monomers at the beginning and end, and replace them with CH3 # delete monomers[0] # delete monomers[15] # monomers[0] = new CH3 # monomers[15] = new CH3 ## Move the final CH3 monomer to the correct location at the end of the chain: # monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) ## (Note: This approach changes the order of the atoms in the DATA file.) # Now add a list of bonds connecting the carbon atoms together: write('Data Bond List') { $bond:b1 $atom:monomers[0]/c $atom:monomers[1]/c $bond:b2 $atom:monomers[1]/c $atom:monomers[2]/c $bond:b3 $atom:monomers[2]/c $atom:monomers[3]/c $bond:b4 $atom:monomers[3]/c $atom:monomers[4]/c $bond:b5 $atom:monomers[4]/c $atom:monomers[5]/c $bond:b6 $atom:monomers[5]/c $atom:monomers[6]/c $bond:b7 $atom:monomers[6]/c $atom:monomers[7]/c $bond:b8 $atom:monomers[7]/c $atom:monomers[8]/c $bond:b9 $atom:monomers[8]/c $atom:monomers[9]/c $bond:b10 $atom:monomers[9]/c $atom:monomers[10]/c $bond:b11 $atom:monomers[10]/c $atom:monomers[11]/c $bond:b12 $atom:monomers[11]/c $atom:monomers[12]/c $bond:b13 $atom:monomers[12]/c $atom:monomers[13]/c $bond:b14 $atom:monomers[13]/c $atom:monomers[14]/c $bond:b15 $atom:monomers[14]/c $atom:monomers[15]/c } } # Hexadecane # ------------------------------------------------------------------------- # Note: The following short python script was used to generate the text above: #N=16 #print(' monomers[0] = new CH3') #for i in range(1,N-1): # print(' monomers['+str(i)+'] = new CH2.rot('+str(180*i)+',1,0,0).move('+str(i*1.2533223)+',0,0)') #i=N-1 #print(' monomers['+str(i)+'] = new CH3.rot('+str(180*i)+',1,0,0).rot(180,0,1,0).move('+str(i*1.2533223)+',0,0)') ## generate the list of bonds #print(' write("Data Bond List") {') #for i in range(0,N-1): # print(' $bond:b'+str(i+1)+' $atom:monomers['+str(i)+']/c $atom:monomers['+str(i+1)+']/c') #print(' }') # ---------- (scratchwork calculations for the atomic coordinates) ---------- # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163316030377 # DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 # DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 # ------------------------------------------------------------------------- moltemplate-2.22.4/examples/all_atom/force_field_AMBER/hexadecane/moltemplate_files/system.lt000066400000000000000000000011351505070741300323620ustar00rootroot00000000000000import "hexadecane.lt" # <- defines the "Hexadecane" molecule type. # Periodic boundary conditions: write_once("Data Boundary") { 0.0 62.4 xlo xhi 0.0 62.4 ylo yhi 0.0 62.4 zlo zhi } molecules = new Hexadecane [12].move(0, 0, 5.2) [12].move(0, 5.2, 0) [2].move(31.2, 0, 0) # NOTE: The spacing between molecules is large. There should be extra room to # move during the initial stages of equilibration. However, you will have to # run the simulation at NPT conditions later to compress the system to a # more realistic density. moltemplate-2.22.4/examples/all_atom/force_field_AMBER/hexadecane/run.in.npt000066400000000000000000000074531505070741300267350ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include system.in.init # Weird LAMMPS issue: # The "system.in.init" file contains definitions for bond, angle, dihedral, # and improper interactions that were defined in the AMBER/GAFF2 force-field. # But since the molecules in this example do not have any improper interactions, # LAMMPS will crash. To get around this, tell LAMMPS to disable all # improper interactions: improper_style none # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # Explanation. # Unless you use packmol (or some other geometry generation program), # the initial geometry created by moltemplate using a lattice is # extremely unrealistic for a liquid, and likely to put the system # a kinetic trap (local minimum). So this example uses high temperatures # to completely obliterate any memory of that initial lattice shape. # Then it uses a combination of high pressures and cooling to bring # the system back down to a temperature and density of a liquid at 1atm, 300K. # I am using a 4-step equilibraion process (expand, minimize, # reorient, compress). The system (as defined in the "system.data" file) # is already expanded. That means there are 3 steps left: dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz thermo 50 # -- Equilibration: part 1: initial minimization -- # Note: In general, it's always a good idea to minimize the system at first. minimize 1.0e-5 1.0e-7 100000 400000 undump dumpeq1 write_data system_after_eq1_min.data # -- Equilibration part 2: reorienting the molecules (NVT) -- timestep 1.0 dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz # Give each atom a random initial velocity consistent with a system at 900K. velocity all create 900.0 12345 # Run the system at high temperature (at constant volume) to reorient the # the molecules (which would otherwise be pointing in the same direction). # To speed it up, I randomize the atomic positions for a few thousand steps # using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). # (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) fix fxlan all langevin 900.0 900.0 120 48279 fix fxnve all nve run 4000 unfix fxlan unfix fxnve # Now continue the simulation at high temperature using fix nvt (Nose-Hoover). fix fxnvt all nvt temp 900.0 900.0 100.0 run 50000 undump dumpeq2 write_data system_after_eq2_reorient.data unfix fxnvt # -- equilibration part 3: Equilibrating the density (NPT) -- # Originally, the simulation box (in "system.data" and "system.lt") was # unrealistically large. The spacing between the molecules was large also. # I did this to enable the molecules to move freely and reorient themselves. # After doing that, we should run the simulation under NPT conditions to # allow the simulation box to contract to it's natural size. We do that here: # We begin the simulation at 100 atm (a relatively low pressure), and # slowly decrease it to 1 atm, maintianing the temperature at 300K. dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz fix fxnpt all npt temp 900.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0 timestep 1.0 run 100000 write_data system_after_eq3_npt.data moltemplate-2.22.4/examples/all_atom/force_field_AMBER/hexadecane/run.in.nvt000066400000000000000000000033541505070741300267370ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include system.in.init # Weird LAMMPS issue: # The "system.in.init" file contains definitions for bond, angle, dihedral, # and improper interactions that were defined in the AMBER/GAFF2 force-field. # But since the molecules in this example do not have any improper interactions, # LAMMPS will crash. To get around this, tell LAMMPS to disable all # improper interactions: improper_style none # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data system_after_eq3_npt.data # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 350.0 350.0 500.0 tchain 1 thermo 100 #thermo_modify flush yes run 50000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/000077500000000000000000000000001505070741300265725ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README.md000066400000000000000000000057721505070741300300640ustar00rootroot00000000000000Isobutane and water phase separation example ============== A mixture of two small organic molecules using the *AMBER/GAFF2* force field. In this example, the water molecules were initially arranged in a rectangular lattice. The isobutane molecules were also arranged in a lattice, and were shifted to avoid overlap with the water molecules. *(Alternatively, you can create a single lattice and specify the number of isobutane and water molecules you want in it using moltemplate's "new random([],[])" command, which is explained in [the manual](https://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1). This gives you more control over the concentration of each ingredient. You can also use PACKMOL to create random mixtures of molecules.)* The two types of molecules phase separate over the course of a few hundred ps. The GAFF2 parameters are applied only to the isobutane molecule. (The water molecule paramters are defined explicitly in the "force_fields/tip3p_2004.lt" file distributed with moltemplate.) ### Images ### Video https://www.youtube.com/watch?v=yIX017PUCLs ### Details The number of molecules, positions, and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ### *WARNING: The atomic charges in this examples are not correct* The AMBER for field does not include charge information. (In this example, they were borrowed from the corresponding atoms in the ["oplsaa2024.lt" file](../../../../moltemplate/force_fields/oplsaa2024.lt). Do not do this!) The generation of atomic partial charges requires 3rd party software. For suggestions how to calculate charges correctly, see [README.md](../README.md). Then choose a 3rd party program to calculate partial charges for the atoms in each type of molecule. Then edit the corresponding ".lt" files in the "moltemplate_files" directory accordingly. ## Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Requirements This example requires a version of LAMMPS compiled with support for the optional "EXTRA-MOLECULE" package (because the AMBER force field currently uses *dihedral_style fourier*). If you encounter the error *"Invalid dihedral_style"*, then see [this page](https://docs.lammps.org/Build_package.html) for instructions to compile LAMMPS to support this package. README_remove_irrelevant_info.sh000077500000000000000000000007011505070741300346300ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in AMBER/GAFF2 ("gaff2.lt") which you # are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_run.sh000077500000000000000000000035101505070741300307510ustar00rootroot00000000000000# --- Running LAMMPS --- # -------- REQUIREMENTS: --------- # This example requires building LAMMPS with the "EXTRA-MOLECULE" package. # (because it makes use of "gaff2.lt" which uses dihedral_style fourier). # If you encounter the error *"Invalid dihedral_style"*, then this page: # https://docs.lammps.org/Build_package.html # for instructions to compile LAMMPS to support this package. # -------- PREREQUISITES: -------- # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_setup.sh000077500000000000000000000016111505070741300313050ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ rm -f run.in.EXAMPLE # <- not needed. Use "run.in.npt/nvt" instead. cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/README_visualize.txt000066400000000000000000000055311505070741300323670ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. 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',E znGj0 A .#82sCT^~jb}@D&h}j C@ ڰ>F@ FTV@FbHg XcGS\iYV-LCPiHC11 LШJ 9 ZYAX"Ff˖*;S.f,Vj[(BBU% ΡvXXT%z:mU vJJ,!e*ȄHa@q p^ iTq+bD6A]ClM(x!J ܤ1ڻA >ݚ*`kSZŮ]* p3pnޠZLvA(9Vz c4(Ĺ>* 26W8zB)_nslɁp(%'kP(yY_ޔz0,ս>m^`W2O,v#%W[ xK#"^ ahN>/5c@H~9=B* =%x(}q+0Uð㳖+6 s(gTH ;TCT6 s-Z;XΪf7TɥO2cU MgQd~ ](gExP\-B$by5YǷj_Uj%SLۥ@gëYbx苏 }]@'o^|9K`M؏ҥbEwW9hI;H)DHT%SvE8?Xb}=OlAuE,N8v%@0FWJE9Jw܉poʞ̙,%RV&C(Ca^mPHn~r~/xLJLe50Śgg*KRH*[bpel>grΑKEJҬ.|Zںi7+4&ws+H^g*Ѹ`ޛ Iⶪ(&?686X9;ɡ@A+{GW ֛K8 DO NOT DO THIS! <----- # Normally simulations in AMBER are typically assigned charges using the # "HF/6-31G* RESP2" or "AM1-BCC3" methods using AmberTools. # Using the OPLSAA charges instead will NOT reproduce the behavior of AMBER. # For more details how to calculate charges correctly, see: # https://github.com/jewettaij/moltemplate/blob/master/examples/all_atom/force_field_AMBER/README.md Isobutane inherits GAFF2 { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:c0 $mol:. @atom:c3 -0.0600 -0.001 -0.001 -0.439 $atom:c1 $mol:. @atom:c3 -0.1800 -1.257 -0.726 0.078 $atom:c2 $mol:. @atom:c3 -0.1800 1.258 -0.726 0.072 $atom:c3 $mol:. @atom:c3 -0.1800 -0.001 1.453 0.069 $atom:h0 $mol:. @atom:hc 0.0600 -0.003 -0.004 -1.439 $atom:h11 $mol:. @atom:hc 0.0600 -2.075 -0.255 -0.254 $atom:h12 $mol:. @atom:hc 0.0600 -1.256 -0.724 1.078 $atom:h13 $mol:. @atom:hc 0.0600 -1.259 -1.669 -0.253 $atom:h21 $mol:. @atom:hc 0.0600 2.074 -0.255 -0.264 $atom:h22 $mol:. @atom:hc 0.0600 1.258 -1.669 -0.259 $atom:h23 $mol:. @atom:hc 0.0600 1.261 -0.724 1.072 $atom:h31 $mol:. @atom:hc 0.0600 -0.817 1.923 -0.263 $atom:h32 $mol:. @atom:hc 0.0600 0.816 1.923 -0.268 $atom:h33 $mol:. @atom:hc 0.0600 0.003 1.456 1.070 } # The "." in "$mol:." refers to this molecule object's molecule ID # (It means we do not expect this molecule to be a group or a subunit # of a larger molecule. Otherwise we would use "$mol:..." instead.) write('Data Bond List') { $bond:c01 $atom:c0 $atom:c1 $bond:c02 $atom:c0 $atom:c2 $bond:c03 $atom:c0 $atom:c3 $bond:c0h $atom:c0 $atom:h0 $bond:c1h1 $atom:c1 $atom:h11 $bond:c1h2 $atom:c1 $atom:h12 $bond:c1h3 $atom:c1 $atom:h13 $bond:c2h1 $atom:c2 $atom:h21 $bond:c2h2 $atom:c2 $atom:h22 $bond:c2h3 $atom:c2 $atom:h23 $bond:c3h1 $atom:c3 $atom:h31 $bond:c3h2 $atom:c3 $atom:h32 $bond:c3h3 $atom:c3 $atom:h33 } } # Isobutane system.lt000066400000000000000000000032761505070741300341150ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/moltemplate_files import "isobutane.lt" # <- defines the "Isobutane" molecule type. import "tip3p_2004_hybrid.lt" # <- defines the TIP3P water molecule. # Note: The "tip3p_2004_hybrid.lt" file is located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # (If you want to customize it, you can download it and copy it to this folder.) # Periodic boundary conditions: write_once("Data Boundary") { 0.0 31.05 xlo xhi 0.0 31.05 ylo yhi 0.0 31.05 zlo zhi } # The next command generates a (rather dense) cubic lattice with # spacing 3.45 Angstroms. (The pressure must be equilibrated later.) wat = new TIP3P_2004 [9].move(0.00, 0.00, 3.45) [9].move(0.00, 3.45, 0.00) [9].move(3.45, 0.00, 0.00) isobutane = new Isobutane [3].move(0, 0, 10.35) [3].move(0, 10.35, 0) [3].move(10.35, 0, 0) # Move the isobutane molecules slightly to reduce overlap with the water isobutane[*][*][*].move(1.725, 1.725, 1.725) # Note1: You can use the "new random" command to create mixtures of different # molecule types containing an arbitrary number of molecules arranged on # a periodic lattice. (This works if all molecules have similar size.) # See manual (ch8.9.1): https://moltemplate.org/doc/moltemplate_manual.pdf # Note2: More generally you can use PACKMOL to create mixtures of molecules. # It allows us to omit the coordinates and .move() commands. And you can # specify the number of molecules you want more precisely. See example: # https://github.com/jewettaij/moltemplate/tree/master/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/ moltemplate-2.22.4/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/run.in.npt000066400000000000000000000032361505070741300305320ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # Weird LAMMPS issue: # The "system.in.init" file contains definitions for bond, angle, dihedral, # and improper interactions that were defined in the AMBER/GAFF2 force-field. # But since the molecules in this example do not have any improper interactions, # LAMMPS will crash. To get around this, tell LAMMPS to disable all # improper interactions: improper_style none # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # load atom coordinates and topology # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- unfix fShakeTIP3P # Disable SHAKE during minimization and pressure equilibr minimize 1.0e-4 1.0e-6 100000 400000 # -- simulation protocol -- timestep 1.0 thermo 100 #thermo_modify flush yes dump 1 all custom 2000 traj_npt.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp ke pe etotal epair ebond eangle edihed press vol fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 run 50000 write_data "system_after_npt.data" moltemplate-2.22.4/examples/all_atom/force_field_AMBER/waterTIP3P+isobutane/run.in.nvt000066400000000000000000000034671505070741300305460ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # Weird LAMMPS issue: # The "system.in.init" file contains definitions for bond, angle, dihedral, # and improper interactions that were defined in the AMBER/GAFF2 force-field. # But since the molecules in this example do not have any improper interactions, # LAMMPS will crash. To get around this, tell LAMMPS to disable all # improper interactions: improper_style none # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 2.0 thermo 500 #thermo_modify flush yes dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 run 1000000 write_data "system_after_nvt.data" moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/000077500000000000000000000000001505070741300231625ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/README.md000066400000000000000000000112531505070741300244430ustar00rootroot00000000000000This directory contains some examples of all-atom simulations using the COMPASS force field. ### WARNING This software is experimental and the force-fields and equilbration protocols have not been tested carefully by me. There is no gaurantee that simulations prepared using moltemplate will reproduce the behavior of other MD codes. If you notice a problem with these examples, please report it. Peer-review is the only way to improve this software (or any software). (jewett.aij @ gmail.com) ### Limitations The moltemplate implementation of COMPASS currently relies on the same incomplete force-field file that "msi2lmp" uses ("compass_published.frc"). Unfortunately this means that many force field parameters and some atom types (such as sp2-carbons) have not (yet) been publicly released and are not available. ### Suggestions Currently I recommend that users should run the "cleanup_moltemplate.sh" script after running "moltemplate.sh system.lt". Then manually check that the "system.in.settings" and "system.in.charges" files which remain make sense. Specifically, you must check that the angle_coeff, dihedral_coeff, bond_coeff commands are not full of zeros (in places where they should not be zero. This is another consequence of the fact that the .FRC files I mentioned above are incomplete.) It's a good idea to also check that the charges in the "system.in.charges" file seem reasonable (ie. not all zeros). (There is a list of warnings at the end of the "compass_published.lt" file. You can check to see if any of the bonds in your system are covered by these warnings.) Later on hopefully I'll add some automated way to warn users when these problems arise, but now you should check for them manually. ### Atomic charges In most of the COMPASS examples, the atomic charges are determined by their @atom types and bond parters *(...according to the rules in the ["compass_published.lt"](../../../moltemplate/force_fields/compass_published.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be modified.** ### Customizing atomic charges in COMPASS molecules #### Background information LAMMPS provides two different methods to specify atomic charges: 1) **Specify charges in a DATA file** (eg "system.data"). *(This is the most popular way to specify atomic charges. After running moltemplate.sh, the information in the "Data Atoms" section is copied into the "Atoms" section of the "system.data" file created by moltemplate.sh, and later read by LAMMPS.)* 2) **Specify charges using "set" commands.** *(This is how the COMPASS atom charges are specified. After running moltemplate, atom charge information in the ["compass_published.lt" file](../../../moltemplate/force_fields/compass_published.lt) is copied into the "system.in.charges" file created by moltemplate.sh. A LAMMPS input script file (eg. "run.in.nvt" or "run.in.npt") is included with all of the COMPASS examples. It tells LAMMPS to read this "system.in.charges" file after reading the "system.data" file, This overrides the atom charges from the "system.data" file.)* #### How to customize atomic charge *(without modifying "compass_published.lt")* 1) If you use use a 3rd-party program to calculate each atom's charge, you can copy those charges into the "Data Atoms" section of your molecule's LT files. To prevent LAMMPS from ignoring these charges, delete or comment-out the line containing: **"include system.in.charges"** from your LAMMPS input script (such as "run.in.min", "run.in.nvt", and "run.in.npt"). 2) Alternatively, if you only want to override the charges of *some* of the atoms in your molecules (and use default "compass_published.lt" charges for the remaining atoms), then you can do this by adding an "In Charges" section to your LT file and providing a list of custom charges for the \$atoms you want to modify. This is demonstrated in the ["graphene_nh2.lt"](../force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/graphene_nh2.lt) file located in [this example](../force_field_OPLSAA/functionalized_nanotubes_NH2). *(This example uses the OPLSAA force field, not the COMPASS force field, but both force fields assign atomic charge according to atom type. If you use this strategy, do not comment out "include system.in.charges" from your "run.in\*" script files.)* 3) The discussion so far only applies to molecules that use the COMPASS (or OPLSAA) force fields *(i.e. molecules whose definition begins with "inherits COMPASS" or "inherits OPLSAA")*. You can also mix molecules that use COMPASS or OPLSAA with other molecules that don't. (Those molecules will probably have their charges specified in the "Data Atoms" section of their LT files.) moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/000077500000000000000000000000001505070741300271205ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/README.md000066400000000000000000000066431505070741300304100ustar00rootroot00000000000000Long alkane chain example ============== This example is a simple simulation of a long alkane chain, in a vacuum at room temperature using the COMPASS force field. The molecule in this example was constructed from monomeric subunits (named "CH2", and "CH3"). #### Images The length of the polymer can be controlled by editing the [alkane50.lt file](moltemplate_files/alkane50.lt). The simulation contitions can be controlled by editing the [run.in.nvt file](run.in.nvt). ### *Suggestion: Start with the "butane" example* If this is your first time learning how to build a polymer in moltemplate, I suggest starting with the [butane](../butane) example instead. ### Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Details The "Alkane50" molecule, as well as the "CH2", and "CH3" monomers it contains, use the COMPASS force-field. As with all of the COMPASS examples, when we define these molecules, we only specify the atom names, bond list, and coordinates. We do not have to list the atom charges, angles, dihedrals, or impropers. The rules for creating atomic charge and angle topology are contained in the ["compass_published.lt"](../../../../moltemplate/force_fields/compass_published.lt) file. To let moltemplate know that you want to use these rules, define your molecules (and molecular subunits) this way: ``` import "compass_published.lt" CH2 inherits COMPASS { ... } # (see "ch2group.lt") CH3 inherits COMPASS { ... } # (see "ch3group.lt") Alkane50 inherits COMPASS { ... } # (see "alkane50.lt") ``` ### Customizing atomic charges In this example, atomic charge for COMPASS atoms is determined by @atom type and bond parter *(...according to the rules in the ["compass_published.lt"](../../../../moltemplate/force_fields/compass_published.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-COMPASS-molecules) for instructions explaining how to customize atomic charge. ### Manual control of bond and angle interactions If necessary, you can customize existing bonds, angles, dihedrals etc. in your molecule (eg. *Alkane50*), or add new ones (if the force field does not define them). To do this, edit the corresponding LT file (eg. ["alkane50.lt"](./moltemplate_files/alkane50.lt)), and add extra sections to that file (eg. *write("Data Bonds")* or *write("Data Angles")*). Then add a list of bonded interactions to these sections (containing lines similar to *"\$bond:c7h5 @bond:CustomType \$atom:c7 \$atom:h5"*). By default, this will override the bond and bonded angular interactions created by the force field. For more details, read the chapter in the moltemplate manual named "Customizing molecule position and topology".) README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300351700ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_run.sh000077500000000000000000000026271505070741300313070ustar00rootroot00000000000000# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min # minimization lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_setup.sh000077500000000000000000000020611505070741300316330ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -checkff system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/README_visualize.txt000066400000000000000000000055311505070741300327150ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/000077500000000000000000000000001505070741300303655ustar00rootroot00000000000000alkane50_t=0_straight.jpg000066400000000000000000001445771505070741300350370ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/imagesJFIFHHC      C  f  Xg"$`<&ɬ /k$Mȓ$ɉB6xɀ JKLz2ĎX0fh2G q?@yOI}"– bgIpD0G`P ǤV"lIM~!ei3gWl'AcO@*q'<$Sdei".El#8L&fP|JZLɉ-68J&\f=dj"yI5&׆3p@H̙:'$Di20H=&@ xJRI1L!>3DF$ԯdT_\el~uϫ ?4!,,bG*)dLq|9ZBtDMH=㒦=E% Õ2$8QaO@8*Ag9y2H1k̡k52fos~8ƈ,.9e @lSxs,=y%,+)!-%, 9L!ỏi9FNf l6YBD[@xƒR݃Kt(h"e$"':Oѓ,SENP553Sto9HxX'׆D:m :UBN9c)IR̙Ρ>$88i"&DX65lQVg xu\ۀ>d4gR*ELDTPGH͒x̑b͗FhÙd#G7I9is:DKx\R4obk=h)0:8dRs>GtT gСx$$80:ngHQd<鑙)SI-3rqII Z V@~.CS!KI0gBLI0Ft#:IL2Ĉ3f?dVFi0`*cOi>缙dL2Ḋ# `ϱ%X6fI)#L}?Gԁ:xI0'Γ2"~34^zg#M9W\֦-0XslMRzNT2؂鱺dXƚE?@&,Q~9GMju >6t Ȟx%9>Ƣ:8X h"d99?+ flS$`L |Rw*=`1/2&:|msF5ieK sD(4=d,O:H96I bu<0&:lrÛԇS9B~ɡΧr8u ˚!ɰNܦ.k""lXW$ƿÑ筣6.ߚ=0>d| PەŜv7Q-5Qհ$Y22@4Ź*`S쬇FQ8['6`"*9pJuLs`ŷ*֠bhotXJ,-@9i09` *SUԇI+!G5Dе#婬KCs!C@9i2rץ0$A.a.h5SbЛ@ܡ6oy9HkO=&\K3+I~HYrHY-7%7:BKD4I̓t@L/-`'3d>@*@d .(aTΌ2J󢧐0ɼKrN:JtΖ(L%gA9~h㠄߀.+&ҧ: QnFNYq-7?'' j\w-IgMgO[l$d| ,f͢fMVsDF?W)-879Wcm0F.6PJv߬m~"t DUR`m}I .ĔR qMLI:1e=#) ] hCǹy k\2~$kBN^Y -Q5)M(K 4 '`,@UGji]$ Hg `KzATs]y 2mB(sURpe3ǐF)q3-$5P\5-3Q$`$ 2=@ |axA|O@- 1$0#@pB[a2UJIE#Gz'jkd]l|G3 sqk&;(Cɣ^7Z]ٔ`^υhy#F*~W O 3,[h.r1i[Rަ\[=?fH0Al4Ms=*=IYwů061ˌ@dͅ}n?,r<}e ~ُ=>{DZTvGSE88C{ج Zirǧq3S ~ܣo@l7kF@Jɐ4C6Q>!u@l2xն0ω0L!V6ŬdXb^@:eGe Wmhs먇_=R5@U| s_c\Q6L ~uDxȲm~tv ! ?xEW'.8o-bh,<MGanUY#iV2Sa%G]dq;!8:Wfh4RUڤ  mXYLsRh:ZU U^KF@wĹBB,g4暌+m7`y96l)8 n[R-Xgs ZLk^+N3ap%<ڦ+dDZlw2RU}j$N {SEKg֖~kZwa vV]v5̜#5{\n?ᓋ׾{f6X:gb(m&sA RD"<l^Ľ^B`̚rwj;fUڳ`>/ruOr٦:;sl8 ׬ߵ}bx#n%"d#BYϧŎǴZ'nCvUi&ߠuܢM :>>=BWݿbuu򿲆@@7WdwreH7& ynBGl0%S,̊3Q^{=!-0 ̤USJ׫|~ß6]5ZWHVRgg5WNOTD0\-7g3;nBڿx'ktM-{rbT]i,-߂ƴa= mx"Zy\]KI*෾_1M^{`l~F5_{&MVmy[Nnc>g2Vʮ]! 8̍tro=Y<%`Qc~4ygJIB%Yj+!F ڎJ&58OXHUB [Z Vl-ED*=e~7S'{xxi'+KJO׍†]rf6NJ*k bbOx|OcuYIRիϝ__䶫;ktZF=\Ŷ_k!dK>kCpKrgk1M([E{Ȏ3:r.q\}Jbݍjf}[߿͌>׿i P Ms@]Z|cإuMe݂!]vC]Se?I-qxŦ)[ Իo 6! o7Zki_մÿ8A[;7vQB#T7vKy֡ ͸TBE7;6Ѕ)tfʛ]( 񶷬+`2+6ǝ#& 4s(mيFCl ռqFluno~(7.鍼~T9%F;4Z\A+X*:1;ghg\8h @YJMck052d3jI.win:Z#H1[(K+5;) _1@q@/! ʛ5c-rUAg>VG KEӥzU.1`괶64`AfdAT"t=]#8H ,NI"*ōFHc R3koTzoZa#~{τB5-keOlw*Zzʤ#ĜH6+myQ7㞁'ߢ3M!RiF+ӪkH~+ǎkX֙B.F?42],l:bZ/v!<-`4m$Dy!kr5;V1 ]k8l<'gW(:eM|&╦|ƈ"x1FLY*A2MbY8k۾xA{\Gځe:P;yѕ6c_-b^Tω%t ]Vu4CZwZ \@e}>{K`ҝxcIƞ5^7%l}\}*?ltMt+\>;#j 􇪕Qvh)RmN?{Z 6 beZ8"+Y܎ @>RҭT^z|bCbȞȣS^2a 9Xך^PSi뽌 \2\xb+z^1PګzIu #K7FQ'L\F4;%zP+>` lxPc,Gaǜ{v#6 Vqwf?asW_Ŭ=kQuz珫Mg3m] rU4ICMX2ْG,Xzwb!q*e[\6 V=IZߓ:k\:cFv+)O$Weq_ :G0p 'wU.>/]NLj,uԦe'k_k -"&œՇ)#k"y74o9],L&p1gM^IStj.쥿Ju]2;uѼ6XYb+XU,2>5$(ɳW%?Cdۖ 3tIa1UA_Â[tld8˄!AwsuĦCxr_^V#sw屩_>R skZt>kb A G]p Ƕ={ʆ}wJ~;0|uB#P9۪#zwaRbJUYkZvDje'ӸV`iD(DR~UHp5j\eĹ) Ll/9V*֣OЧ%hߧuOtwV@hQ5˧tf8*MQ($=jzez;-x> AeNr *CGnb>_ԯ~ΌIjUj-na&Zڟb湪Oev%Y)H$]ZY)5yxNW,?='L}@WFU$Ȭ})l^@5 Dt9Dx_ ;"鐕SvnjqWo.$ --kvb#jqͧڴ X/srXfjcZozF&2aX鲄r:+8ɛOŵXepij_V׺y^٬Y}]d9@'F^=!D F.m=XT4n>U6DdX} )Ք^ڧ0j7PL=0S6ov ǁO 5v;%sq >oЄ2sW4;RZd;VRذUo#bSiy^;uVt֞[rIW|-AAzU!gIWkfX'*.ղؼg[䖡X"] }trr$(J-CA`qv";&JڼWƑMc@VlqN{&^~EәfضE 0t#դ8.4Z.0<7@ND0 !`ڧR:<+f,(MͫMR'^ xFu?[["l֑.bΜ1Κ\X*ߥ:R멒xgԫVԆTښ!* z$UѪs`gJ'z٣\1 nA'bvFWKكN4\V?ٛ]qmDb}OcB_SMI~ti҄u_iؿ$xsl|1=[)[jo զi?3ޔj[*ړuY3!]` !LۃwuZ{ ѴL !1"AQa 2Bq#3Rb$CSr04cs%Ppt?J$f>SV+eUM=\ %C<?,P崵.>hᅥK n =kUrb\zqΡco7?+%M.\#קO?*h*(7:Re}}=%tp-,mdiKcp`<$"\peu1kŪ=rϗ(ZR5Ǒ|5~NVMck ,q*I!|I}h2ycYNWsf 4ThVYvXb,4^');i)Ufm#Wǐ5MOf;~3,Zlnc{@;epуdzfi2y/ UzoR|O^*ic̖Q+b=5)_l X#DHt rE8+8=Onsqjg]Mʫs~qk3N JV )`{?G)#ԇ3$3MrSj"6N"JɤWx)͌j W3v"F+!RE5QM6U; _ 9-v?>XzYI ciۉWs:X[eP|TR^8<9:%F-{pG[jvF(eX|;1C_?.Ԕ[E{uZ,ǷUјef+#~WL7Jg w[VE=E`k}WlU[!5ݯs]f?Kz"A+h0(m uk.ݭd_+qH7B%c$Nayi:+_H y.!yKMQEQoK~K0!TO3v/ a x~=Llр7Xv-jdf0 )qoWƪ}[ *eiH[wDq:dU20`og[stD[L-bb z`w:P3iA4P̤X$42zڂ;cvcrS%UW"e8E'~WFDZ˩TlqrfgzML$ 2drA],=6ab_ u? 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I$AI I HII I$ $IA$I$I $@ I$ $Op?p?%!1AQa 0q?L@"t`B{`&,SZ7eI )PqnS%BXR>r2ېXCY(H"=$}h;FD& WQSwd+0Xh'''-!Hx׻y9%T;@hQ/*"17{&2(x1T NeڈZQKt#bh v!e~9?Jyw4~moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/plus.svg000066400000000000000000000036001505070741300320700ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/rightarrow.svg000066400000000000000000000036041505070741300333010ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files/000077500000000000000000000000001505070741300326255ustar00rootroot00000000000000alkane50.lt000066400000000000000000000223321505070741300345110ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files# This is a simple example showing how to build a long polymer # (in this case, an alkane chain). I split the # hexadecane molecule into individual CH2 and CH3 monomers. # I defined it this way so that you can easily modify # it to change the length of the alkane chain. import "compass_published.lt" # load the "COMPASS" force-field import "ch2.lt" # load the definition of the "CH2" object import "ch3.lt" # load the definition of the "CH3" object Alkane50 inherits COMPASS { create_var {$mol} # optional:force all monomers to share the same molecule-ID # Now create an array of 48 "CH2" monomers and 2 "CH3" monomers ## --- Method 1: Specify the position of each monomer manually --- monomers[0] = new CH3.rot(0,1,0,0).move(0.0,0,0) monomers[1] = new CH2.rot(180,1,0,0).move(1.2533223,0,0) monomers[2] = new CH2.rot(360,1,0,0).move(2.5066446,0,0) monomers[3] = new CH2.rot(540,1,0,0).move(3.7599669,0,0) monomers[4] = new CH2.rot(720,1,0,0).move(5.0132892,0,0) monomers[5] = new CH2.rot(900,1,0,0).move(6.2666115,0,0) monomers[6] = new CH2.rot(1080,1,0,0).move(7.5199338,0,0) monomers[7] = new CH2.rot(1260,1,0,0).move(8.7732561,0,0) monomers[8] = new CH2.rot(1440,1,0,0).move(10.0265784,0,0) monomers[9] = new CH2.rot(1620,1,0,0).move(11.2799007,0,0) monomers[10] = new CH2.rot(1800,1,0,0).move(12.533223,0,0) monomers[11] = new CH2.rot(1980,1,0,0).move(13.7865453,0,0) monomers[12] = new CH2.rot(2160,1,0,0).move(15.0398676,0,0) monomers[13] = new CH2.rot(2340,1,0,0).move(16.2931899,0,0) monomers[14] = new CH2.rot(2520,1,0,0).move(17.5465122,0,0) monomers[15] = new CH2.rot(2700,1,0,0).move(18.7998345,0,0) monomers[16] = new CH2.rot(2880,1,0,0).move(20.0531568,0,0) monomers[17] = new CH2.rot(3060,1,0,0).move(21.3064791,0,0) monomers[18] = new CH2.rot(3240,1,0,0).move(22.5598014,0,0) monomers[19] = new CH2.rot(3420,1,0,0).move(23.8131237,0,0) monomers[20] = new CH2.rot(3600,1,0,0).move(25.066446,0,0) monomers[21] = new CH2.rot(3780,1,0,0).move(26.3197683,0,0) monomers[22] = new CH2.rot(3960,1,0,0).move(27.5730906,0,0) monomers[23] = new CH2.rot(4140,1,0,0).move(28.8264129,0,0) monomers[24] = new CH2.rot(4320,1,0,0).move(30.0797352,0,0) monomers[25] = new CH2.rot(4500,1,0,0).move(31.3330575,0,0) monomers[26] = new CH2.rot(4680,1,0,0).move(32.5863798,0,0) monomers[27] = new CH2.rot(4860,1,0,0).move(33.8397021,0,0) monomers[28] = new CH2.rot(5040,1,0,0).move(35.0930244,0,0) monomers[29] = new CH2.rot(5220,1,0,0).move(36.3463467,0,0) monomers[30] = new CH2.rot(5400,1,0,0).move(37.599669,0,0) monomers[31] = new CH2.rot(5580,1,0,0).move(38.8529913,0,0) monomers[32] = new CH2.rot(5760,1,0,0).move(40.1063136,0,0) monomers[33] = new CH2.rot(5940,1,0,0).move(41.3596359,0,0) monomers[34] = new CH2.rot(6120,1,0,0).move(42.6129582,0,0) monomers[35] = new CH2.rot(6300,1,0,0).move(43.8662805,0,0) monomers[36] = new CH2.rot(6480,1,0,0).move(45.1196028,0,0) monomers[37] = new CH2.rot(6660,1,0,0).move(46.3729251,0,0) monomers[38] = new CH2.rot(6840,1,0,0).move(47.6262474,0,0) monomers[39] = new CH2.rot(7020,1,0,0).move(48.8795697,0,0) monomers[40] = new CH2.rot(7200,1,0,0).move(50.132892,0,0) monomers[41] = new CH2.rot(7380,1,0,0).move(51.3862143,0,0) monomers[42] = new CH2.rot(7560,1,0,0).move(52.6395366,0,0) monomers[43] = new CH2.rot(7740,1,0,0).move(53.8928589,0,0) monomers[44] = new CH2.rot(7920,1,0,0).move(55.1461812,0,0) monomers[45] = new CH2.rot(8100,1,0,0).move(56.3995035,0,0) monomers[46] = new CH2.rot(8280,1,0,0).move(57.6528258,0,0) monomers[47] = new CH2.rot(8460,1,0,0).move(58.9061481,0,0) monomers[48] = new CH2.rot(8640,1,0,0).move(60.1594704,0,0) monomers[49] = new CH3.rot(8820,1,0,0).rot(180,0,1,0).move(61.4127927,0,0) # (See below for a python script to generate this long list of commands.) ## Alternative strategies: ## ## --- Method 2: Create many monomers with a single "new" command --- ## The first monomer is of type "CH3" # monomers[0] = new CH3 ## The monomers in the middle of the polymer (indices 1-48) are of type "CH2" ## We can create them all with a single command. # monomers[1-48] = new CH2[48].rot(180,1,0,0).move(1.2533223,0,0) ## Note: Each monomer is rotated 180 degrees with respect to the previous ## monomer, and then moved 1.2533223 Angstroms down the X axis. ## Now move monomers 1-14 to avoid overlap with the first monomer(monomers[0]) # monomers[1-48].rot(180,1,0,0).move(1.2533223,0,0) ## The final monomer is of type "CH3" and we want to position it at the end: # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0) ## Note 61.4127927=(50-1)*1.2533223 ## ## --- Method 3: create polymer and redefine the ends: ---- ## Create a long polymer consisting only of monomers of type "CH2" # monomers = new CH2 [50].rot(180,1,0,0).move(1.2533223,0,0) ## Delete the CH2 monomers at the beginning and end, and replace them with CH3 # delete monomers[0] # delete monomers[49] # monomers[0] = new CH3 # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0) ## (Note: This approach changes the order of the atoms in the DATA file.) # Now add a list of bonds connecting the carbon atoms together: # (Angles, dihedrals, impropers will be automatically added later.) write('Data Bond List') { $bond:b1 $atom:monomers[0]/c $atom:monomers[1]/c $bond:b2 $atom:monomers[1]/c $atom:monomers[2]/c $bond:b3 $atom:monomers[2]/c $atom:monomers[3]/c $bond:b4 $atom:monomers[3]/c $atom:monomers[4]/c $bond:b5 $atom:monomers[4]/c $atom:monomers[5]/c $bond:b6 $atom:monomers[5]/c $atom:monomers[6]/c $bond:b7 $atom:monomers[6]/c $atom:monomers[7]/c $bond:b8 $atom:monomers[7]/c $atom:monomers[8]/c $bond:b9 $atom:monomers[8]/c $atom:monomers[9]/c $bond:b10 $atom:monomers[9]/c $atom:monomers[10]/c $bond:b11 $atom:monomers[10]/c $atom:monomers[11]/c $bond:b12 $atom:monomers[11]/c $atom:monomers[12]/c $bond:b13 $atom:monomers[12]/c $atom:monomers[13]/c $bond:b14 $atom:monomers[13]/c $atom:monomers[14]/c $bond:b15 $atom:monomers[14]/c $atom:monomers[15]/c $bond:b16 $atom:monomers[15]/c $atom:monomers[16]/c $bond:b17 $atom:monomers[16]/c $atom:monomers[17]/c $bond:b18 $atom:monomers[17]/c $atom:monomers[18]/c $bond:b19 $atom:monomers[18]/c $atom:monomers[19]/c $bond:b20 $atom:monomers[19]/c $atom:monomers[20]/c $bond:b21 $atom:monomers[20]/c $atom:monomers[21]/c $bond:b22 $atom:monomers[21]/c $atom:monomers[22]/c $bond:b23 $atom:monomers[22]/c $atom:monomers[23]/c $bond:b24 $atom:monomers[23]/c $atom:monomers[24]/c $bond:b25 $atom:monomers[24]/c $atom:monomers[25]/c $bond:b26 $atom:monomers[25]/c $atom:monomers[26]/c $bond:b27 $atom:monomers[26]/c $atom:monomers[27]/c $bond:b28 $atom:monomers[27]/c $atom:monomers[28]/c $bond:b29 $atom:monomers[28]/c $atom:monomers[29]/c $bond:b30 $atom:monomers[29]/c $atom:monomers[30]/c $bond:b31 $atom:monomers[30]/c $atom:monomers[31]/c $bond:b32 $atom:monomers[31]/c $atom:monomers[32]/c $bond:b33 $atom:monomers[32]/c $atom:monomers[33]/c $bond:b34 $atom:monomers[33]/c $atom:monomers[34]/c $bond:b35 $atom:monomers[34]/c $atom:monomers[35]/c $bond:b36 $atom:monomers[35]/c $atom:monomers[36]/c $bond:b37 $atom:monomers[36]/c $atom:monomers[37]/c $bond:b38 $atom:monomers[37]/c $atom:monomers[38]/c $bond:b39 $atom:monomers[38]/c $atom:monomers[39]/c $bond:b40 $atom:monomers[39]/c $atom:monomers[40]/c $bond:b41 $atom:monomers[40]/c $atom:monomers[41]/c $bond:b42 $atom:monomers[41]/c $atom:monomers[42]/c $bond:b43 $atom:monomers[42]/c $atom:monomers[43]/c $bond:b44 $atom:monomers[43]/c $atom:monomers[44]/c $bond:b45 $atom:monomers[44]/c $atom:monomers[45]/c $bond:b46 $atom:monomers[45]/c $atom:monomers[46]/c $bond:b47 $atom:monomers[46]/c $atom:monomers[47]/c $bond:b48 $atom:monomers[47]/c $atom:monomers[48]/c $bond:b49 $atom:monomers[48]/c $atom:monomers[49]/c } } # Alkane50 # ------------------------------------------------------------------------- # Note: The following short python script was used to generate the text above: #N=50 #print(' monomers[0] = new CH3') #for i in range(1,N-1): # print(' monomers['+str(i)+'] = new CH2.rot('+str(180*i)+',1,0,0).move('+str(i*1.2533223)+',0,0)') #i=N-1 #print(' monomers['+str(i)+'] = new CH3.rot('+str(180*i)+',1,0,0).rot(180,0,1,0).move('+str(i*1.2533223)+',0,0)') ## generate the list of bonds #print(' write("Data Bond List") {') #for i in range(0,N-1): # print(' $bond:b'+str(i+1)+' $atom:monomers['+str(i)+']/c $atom:monomers['+str(i+1)+']/c') #print(' }') # ---------- (scratchwork calculations for the atomic coordinates) ---------- # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163316030377 # DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 # DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 # ------------------------------------------------------------------------- ch2.lt000066400000000000000000000045731505070741300335740ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files# This file contains a definition for the "CH2" molecular subunit. # First, load the COMPASS force field parameters we will need: import "compass_published.lt" # <-- defines the "COMPASS" force field # (The "compass_published.lt" file is located in the "force_fields" # subdirectory distributed with moltemplate.) # Then define "CH2": CH2 inherits COMPASS { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000 $atom:h1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431 $atom:h2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431 } write('Data Bond List') { $bond:ch1 $atom:c $atom:h1 $bond:ch2 $atom:c $atom:h2 } # COMMENTS: # 1) Atom type names are defined in "compass_published.lt". # 2) In this example, the atomic charge of an atom is calculated by summing # partial charge contributions from neighboring atoms bonded to this atom. # (according to the rules in "compass_published.lt"). For this reason, # we can ignore the "charge" column in the "Data Atoms" section. Just # leave theses charges as "0.0" for now. Moltemplate will recalculate them. # 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH2 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH2.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 ch3.lt000066400000000000000000000047461505070741300335770ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_files# This file contains a definition for the "CH3" molecular subunit. # First, load the COMPASS force field parameters we will need: import "compass_published.lt" # <-- defines the "COMPASS" force field # (The "compass_published.lt" file is located in the "force_fields" # subdirectory distributed with moltemplate.) # Then define "CH3": CH3 inherits COMPASS { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000 $atom:h1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431 $atom:h2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431 $atom:h3 $mol:... @atom:h1 0.0 -0.892431 -0.631044 0.000000 } write('Data Bond List') { $bond:ch1 $atom:c $atom:h1 $bond:ch2 $atom:c $atom:h2 $bond:ch3 $atom:c $atom:h3 } # COMMENTS: # 1) Atom type names are defined in "compass_published.lt". # 2) In this example, the atomic charge of an atom is calculated by summing # partial charge contributions from neighboring atoms bonded to this atom. # (according to the rules in "compass_published.lt"). For this reason, # we can ignore the "charge" column in the "Data Atoms" section. Just # leave theses charges as "0.0" for now. Moltemplate will recalculate them. # 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH3 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH3.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 system.lt000066400000000000000000000015341505070741300344360ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/moltemplate_filesimport "alkane50.lt" # Defines the "Alkane50" molecule polymer = new Alkane50 # Specify the size of the world the polymer lives in: write_once("Data Boundary") { 0.0 72.0 xlo xhi 0.0 72.0 ylo yhi 0.0 72.0 zlo zhi } ############################################################################### # Note: If you want to create multiple polymers, and/or mix them with other # molecules, just add more "new" commands, for example: # polymer1 = new Alkane50.move(0,0,10) # polymer2 = new Alkane50.move(0,0,20) # : # ...or use array notation, for example: # polymers = new Alkane50[20].move(0,0,10) # # Note: Multidimensional arrays can be used to fill a planar region or a volume # polymers = new Alkane50 [4].move(0, 0, 30.0) # [4].move(0, 30.0, 0) # [2].move(70.0, 0, 0) moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.min000066400000000000000000000020761505070741300310430ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" include "system.in.charges" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- # Note: The minimization step is not necessary in this example. However # in general, it's always a good idea to minimize the system beforehand. thermo 50 dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz minimize 1.0e-4 1.0e-6 100000 400000 # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) write_data system_after_min.data moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/alkane_chain_single/run.in.nvt000066400000000000000000000022671505070741300310710ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must minimize the system beforehand by using "run.in.min". # This will create the file "system_after_min.data" which this file reads. # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier simulation read_data "system_after_min.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" include "system.in.charges" # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 500 #thermo_modify flush yes run 1000000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/butane/000077500000000000000000000000001505070741300244405ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/butane/README.md000066400000000000000000000065041505070741300257240ustar00rootroot00000000000000Butane example ============== This example is a simple simulation of many short alkane chains (butane) in a box near the boiling point at atmospheric pressure. The butane molecule in this example was constructed from monomeric subunits (named "CH2", and "CH3"). #### Images The number of molecules and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ### Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Details The "Butane" molecule, as well as the "CH2", and "CH3" monomers it contains, use the COMPASS force-field. As with all of the COMPASS examples, when we define these molecules, we only specify the atom names, bond list, and coordinates. We do not have to list the atom charges, angles, dihedrals, or impropers. The rules for creating atomic charge and angle topology are contained in the ["compass_published.lt"](../../../../moltemplate/force_fields/compass_published.lt) file. To let moltemplate know that you want to use these rules, define your molecules (and molecular subunits) this way: ``` import "compass_published.lt" CH2 inherits COMPASS { ... } # (see "ch2group.lt") CH3 inherits COMPASS { ... } # (see "ch2group.lt") Butane inherits COMPASS { ... } # (see "butane.lt") ``` ### Customizing atomic charges In this example, atomic charge for COMPASS atoms is determined by @atom type and bond parter *(...according to the rules in the ["compass_published.lt"](../../../../moltemplate/force_fields/compass_published.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-COMPASS-molecules) for instructions explaining how to customize atomic charge. ### Manual control of bond and angle interactions If necessary, you can customize existing bonds, angles, dihedrals etc. in your molecule (eg. *Butane*), or add new ones (if the force field does not define them). To do this, edit the corresponding LT file (eg. ["butane.lt"](./moltemplate_files/butane.lt)), and add extra sections to that file (eg. *write("Data Bonds")* or *write("Data Angles")*). Then add a list of bonded interactions to these sections (containing lines similar to *"\$bond:c7h5 @bond:CustomType \$atom:c7 \$atom:h5"*). By default, this will override the bond and bonded angular interactions created by the force field. For more details, read the chapter in the moltemplate manual named "Customizing molecule position and topology".) moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/butane/README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300325670ustar00rootroot00000000000000 # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/butane/README_run.sh000077500000000000000000000026731505070741300266300ustar00rootroot00000000000000# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/butane/README_setup.sh000077500000000000000000000020611505070741300271530ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -checkff system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/butane/README_visualize.txt000066400000000000000000000055731505070741300302430ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} pbc box -shiftcenterrel {-0.05 -0.05 -0.05} -width 0.9 -style tubes Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. 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CH2 inherits COMPASS { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000 $atom:h1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431 $atom:h2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431 } write('Data Bond List') { $bond:ch1 $atom:c $atom:h1 $bond:ch2 $atom:c $atom:h2 } } # CH2 # COMMENTS: # 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt". # 2) In this example, the atomic charge of an atom is calculated by summing # partial charge contributions from neighboring atoms bonded to this atom. # (according to the rules in "compass_published.lt"). For this reason, # we can ignore the "charge" column in the "Data Atoms" section. Just # leave theses charges as "0.0" for now. Moltemplate will recalculate them. # 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH2.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/ch3.lt000066400000000000000000000047061505070741300311720ustar00rootroot00000000000000# This file contains a definition for the "CH3" molecular subunit. # First, load the COMPASS force field parameters we will need: import "compass_published.lt" # <-- defines the "COMPASS" force field # (The "compass_published.lt" file is located in the "force_fields" # subdirectory distributed with moltemplate.) CH3 inherits COMPASS { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000 $atom:h1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431 $atom:h2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431 $atom:h3 $mol:... @atom:h1 0.0 -0.892431 -0.631044 0.000000 } write('Data Bond List') { $bond:ch1 $atom:c $atom:h1 $bond:ch2 $atom:c $atom:h2 $bond:ch3 $atom:c $atom:h3 } } # CH3 # COMMENTS: # 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt". # 2) In this example, the atomic charge of an atom is calculated by summing # partial charge contributions from neighboring atoms bonded to this atom. # (according to the rules in "compass_published.lt"). For this reason, # we can ignore the "charge" column in the "Data Atoms" section. Just # leave theses charges as "0.0" for now. Moltemplate will recalculate them. # 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH3.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/butane/moltemplate_files/system.lt000066400000000000000000000013011505070741300320250ustar00rootroot00000000000000import "butane.lt" # <- defines the "Butane" molecule type. # Periodic boundary conditions: write_once("Data Boundary") { 0.0 62.4 xlo xhi 0.0 62.4 ylo yhi 0.0 62.4 zlo zhi } # Generate an array of 864 = 12 x 12 x 6 Butane molecules # which (more or less) uniformly fills the simulation box: molecules = new Butane [12].move(0, 0, 5.2) [12].move(0, 5.2, 0) [6].move(10.4, 0, 0) # NOTE: The spacing between molecules is large. There should be extra room to # move during the initial stages of equilibration. However, you will have to # run the simulation at NPT conditions later to compress the system to a # more realistic density. moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/butane/run.in.npt000066400000000000000000000070321505070741300263760ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # ------------------------------- Run Section ------------------------------- # To avoid explosions, I have a 4-step equilibraion process (expand, minimize, # reorient, compress). The system (as defined in the "system.data" file) # is already expanded. That means there are 3 steps left: dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal epair ebond eangle edihed press vol thermo 50 thermo_modify norm yes # -- Equilibration: part 1: initial minimization -- # Note: In general, it's always a good idea to minimize the system at first. minimize 1.0e-5 1.0e-7 100000 400000 undump dumpeq1 write_data system_after_eq1_min.data # -- Equilibration part 2: reorienting the molecules (NVT) -- timestep 1.0 dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz # Give each atom a random initial velocity consistent with a system at 900K. velocity all create 900.0 12345 # Run the system at high temperature (at constant volume) to reorient the # the molecules (which would otherwise be pointing in the same direction). # To speed it up, I randomize the atomic positions for a few thousand steps # using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). # (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) fix fxlan all langevin 900.0 900.0 120 48279 fix fxnve all nve run 4000 unfix fxlan unfix fxnve # Now continue the simulation at high temperature using fix nvt (Nose-Hoover). fix fxnvt all nvt temp 900.0 900.0 100.0 run 10000 undump dumpeq2 write_data system_after_eq2_reorient.data unfix fxnvt # -- equilibration part 3: Equilibrating the density (NPT) -- # Originally, the simulation box (in "system.data" and "system.lt") was # unrealistically large. The spacing between the molecules was large also. # I did this to enable the molecules to move freely and reorient themselves. # After doing that, we should run the simulation under NPT conditions to # allow the simulation box to contract to it's natural size. # To help it collapse, we begin the simulation at a relatively high pressure # Later on, we will slowly decrease it to 1 bar. # First cool the system. (Do this at high pressure to avoid bubble formation.) dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0 timestep 1.0 run 20000 # At the very end of the previous simulation, the temperature dropped below # the boiling point. Run the simulation for longer at these conditions to # give it a chance for the vapor -> liquid transition to complete. # We will also slowly decrease the pressure to 1 bar. unfix fxnpt fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 timestep 1.0 run 100000 write_data system_after_eq3_npt.data moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/butane/run.in.nvt000066400000000000000000000027321505070741300264060ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data system_after_eq3_npt.data # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 260.0 260.0 500.0 tchain 1 thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 100 thermo_modify norm yes run 50000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/000077500000000000000000000000001505070741300252475ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/README.md000066400000000000000000000070721505070741300265340ustar00rootroot00000000000000Hexadecane example ============== This example is a simple simulation of many long alkane chains (hexadecane) in a box near the boiling point at atmospheric pressure. The hexadecane molecule in this example (defined in the [hexadecane.lt](moltemplate_files/hexadecane.lt) file) was constructed from monomeric subunits (named "CH2", and "CH3"). #### Images The number of molecules and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The length of each polymer can be controlled by editing the [hexadecane.lt](moltemplate_files/hexadecane.lt) file. The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ### Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Details The "Hexadecane" molecule, as well as the "CH2", and "CH3" monomers it contains, use the COMPASS force-field. As with all of the COMPASS examples, when we define these molecules, we only specify the atom names, bond list, and coordinates. We do not have to list the atom charges, angles, dihedrals, or impropers. The rules for creating atomic charge and angle topology are contained in the ["compass_published.lt"](../../../../moltemplate/force_fields/compass_published.lt) file. To let moltemplate know that you want to use these rules, define your molecules (and molecular subunits) this way: ``` import "compass_published.lt" CH2 inherits COMPASS { ... } # (see "ch2group.lt") CH3 inherits COMPASS { ... } # (see "ch3group.lt") Hexadecane inherits COMPASS { ... } # (see "hexadecane.lt") ``` ### Customizing atomic charges In this example, atomic charge for COMPASS atoms is determined by @atom type and bond parter *(...according to the rules in the ["compass_published.lt"](../../../../moltemplate/force_fields/compass_published.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-COMPASS-molecules) for instructions explaining how to customize atomic charge. ### Manual control of bond and angle interactions If necessary, you can customize existing bonds, angles, dihedrals etc. in your molecule (eg. *Hexadecane*), or add new ones (if the force field does not define them). To do this, edit the corresponding LT file (eg. ["hexadecane.lt"](./moltemplate_files/hexadecane.lt)), and add extra sections to that file (eg. *write("Data Bonds")* or *write("Data Angles")*). Then add a list of bonded interactions to these sections (containing lines similar to *"\$bond:c7h5 @bond:CustomType \$atom:c7 \$atom:h5"*). By default, this will override the bond and bonded angular interactions created by the force field. For more details, read the chapter in the moltemplate manual named "Customizing molecule position and topology".) moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300333760ustar00rootroot00000000000000 # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh000077500000000000000000000014301505070741300274250ustar00rootroot00000000000000# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh000077500000000000000000000020631505070741300277640ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -checkff system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt000066400000000000000000000055311505070741300310440ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt000066400000000000000000000007761505070741300271270ustar00rootroot00000000000000# -------- WARNING: -------- This software is experimental, and the force-fields and equilbration protocols have not been tested carefully by me. There is no gaurantee that the simulation will reproduce the behavior of real hexadecane molecules, # -------- REQUEST FOR HELP: -------- However, if you notice a problem with this example, please report it. Peer-review is the only way to improve this software (or any software). Other suggestions are also welcome! 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O +pRɌ erY54 \EѫXZu0r!'EaJpE"В~M/֪ hNc(ЧR J8FbV ~.jMGLAҨ$A P+∝TPҊ,EÆ߲׉š34Q/* Jp(cY@,*Q\LKUD0KJzAPx/XMkQt@|NG)i1-)i 7ЙN E@k*kHh `z7 ̎xҩ5RPRagUtꂮTEYuA-=NU &mQ%hjgQ @ζ螡39Zr(Svy@hPG r`$\"i¦9Ɲ "Rh߷Q)}k )1!?aMjA}1t!?O ݹ2w8 S,\Rw"Ob4)B:Lb'Xɯgo=~_m6(8" Tң=uij7!\o%[<7KmP(~n"ʹŠ1ba 1\ ;+T8~Wy8 _ Q$E*ܬ̌)"P hx¸Tg#c0J5'z;@"~dgcrR uիm+`-b <_n*%P; HPWm.8H?Ag(&, RDA?H>"x6EiIeyiHO8-pa@PiX "E<zyB_@@}Mba"w MNgp ( /Be,.S@M*D(Ws#&SPNVmoltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/images/plus.svg000066400000000000000000000036001505070741300302170ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/images/rightarrow.svg000066400000000000000000000036041505070741300314300ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/000077500000000000000000000000001505070741300307545ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch2.lt000066400000000000000000000045631505070741300320010ustar00rootroot00000000000000# This file contains a definition for the "CH2" molecular subunit. # First, load the COMPASS force field parameters we will need: import "compass_published.lt" # <-- defines the "COMPASS" force field # (The "compass_published.lt" file is located in the "force_fields" # subdirectory distributed with moltemplate.) # Then define "CH2": CH2 inherits COMPASS { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000 $atom:h1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431 $atom:h2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431 } write('Data Bond List') { $bond:ch1 $atom:c $atom:h1 $bond:ch2 $atom:c $atom:h2 } } # CH2 # COMMENTS: # 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt". # 2) In this example, the atomic charge of an atom is calculated by summing # partial charge contributions from neighboring atoms bonded to this atom. # (according to the rules in "compass_published.lt"). For this reason, # we can ignore the "charge" column in the "Data Atoms" section. Just # leave theses charges as "0.0" for now. Moltemplate will recalculate them. # 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH2.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/ch3.lt000066400000000000000000000047341505070741300320020ustar00rootroot00000000000000# This file contains a definition for the "CH3" molecular subunit. # First, load the COMPASS force field parameters we will need: import "compass_published.lt" # <-- defines the "COMPASS" force field # (The "compass_published.lt" file is located in the "force_fields" # subdirectory distributed with moltemplate.) # Then define "CH3": CH3 inherits COMPASS { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:c4 0.0 0.000000 0.000000 0.000000 $atom:h1 $mol:... @atom:h1 0.0 0.000000 0.631044 0.892431 $atom:h2 $mol:... @atom:h1 0.0 0.000000 0.631044 -0.892431 $atom:h3 $mol:... @atom:h1 0.0 -0.892431 -0.631044 0.000000 } write('Data Bond List') { $bond:ch1 $atom:c $atom:h1 $bond:ch2 $atom:c $atom:h2 $bond:ch3 $atom:c $atom:h3 } } # CH3 # COMMENTS: # 1) Atom type names (eg. "c4", "h1") are defined in "compass_published.lt". # 2) In this example, the atomic charge of an atom is calculated by summing # partial charge contributions from neighboring atoms bonded to this atom. # (according to the rules in "compass_published.lt"). For this reason, # we can ignore the "charge" column in the "Data Atoms" section. Just # leave theses charges as "0.0" for now. Moltemplate will recalculate them. # 3) The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH3.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/hexadecane.lt000066400000000000000000000123711505070741300334060ustar00rootroot00000000000000# This example looks complicated because I split the # hexadecane molecule into individual CH2 and CH3 monomers. # # I defined it this way so that you can easily modify # it to change the length of the alkane chain. import "compass_published.lt" # load the "COMPASS" force-field import "ch2.lt" # load the definition of the "CH2" object import "ch3.lt" # load the definition of the "CH3" object Hexadecane inherits COMPASS { create_var {$mol} # optional:force all monomers to share the same molecule-ID # Now create an array of 14 "CH2" monomers and 2 "CH3" monomers ## --- Method 1: Specify the position of each monomer manually --- monomers[0] = new CH3.rot(0,1,0,0).move(0.0,0,0) monomers[1] = new CH2.rot(180,1,0,0).move(1.2533223,0,0) monomers[2] = new CH2.rot(360,1,0,0).move(2.5066446,0,0) monomers[3] = new CH2.rot(540,1,0,0).move(3.7599669,0,0) monomers[4] = new CH2.rot(720,1,0,0).move(5.0132892,0,0) monomers[5] = new CH2.rot(900,1,0,0).move(6.2666115,0,0) monomers[6] = new CH2.rot(1080,1,0,0).move(7.5199338,0,0) monomers[7] = new CH2.rot(1260,1,0,0).move(8.7732561,0,0) monomers[8] = new CH2.rot(1440,1,0,0).move(10.0265784,0,0) monomers[9] = new CH2.rot(1620,1,0,0).move(11.2799007,0,0) monomers[10] = new CH2.rot(1800,1,0,0).move(12.533223,0,0) monomers[11] = new CH2.rot(1980,1,0,0).move(13.7865453,0,0) monomers[12] = new CH2.rot(2160,1,0,0).move(15.0398676,0,0) monomers[13] = new CH2.rot(2340,1,0,0).move(16.2931899,0,0) monomers[14] = new CH2.rot(2520,1,0,0).move(17.5465122,0,0) monomers[15] = new CH3.rot(2700,1,0,0).rot(180,0,1,0).move(18.7998345,0,0) # (See below for a python script to generate this long list of commands.) ## Alternative strategies: ## ## --- Method 2: Create many monomers with a single "new" command --- ## The first monomer is of type "CH3" # monomers[0] = new CH3 ## The monomers in the middle of the polymer (indices 1-14) are of type "CH2" ## We can create them all with a single command. # monomers[1-14] = new CH2[14].rot(180,1,0,0).move(1.2533223,0,0) ## Note: Each monomer is rotated 180 degrees with respect to the previous ## monomer, and then moved 1.2533223 Angstroms down the X axis. ## Now move monomers 1-14 to avoid overlap with the first monomer(monomers[0]) # monomers[1-14].rot(180,1,0,0).move(1.2533223,0,0) ## The final monomer is of type "CH3" and we want to position it at the end: # monomers[15] = new CH3.rot(180.0,0,0,1).move(18.7998345,0,0) ## Note: 18.7998345 = (16-1) * 1.2533223 ## ## --- Method 3: create polymer and redefine the ends: ---- ## Create a long polymer consisting only of monomers of type "CH2" # monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) ## Delete the CH2 monomers at the beginning and end, and replace them with CH3 # delete monomers[0] # delete monomers[15] # monomers[0] = new CH3 # monomers[15] = new CH3 ## Move the final CH3 monomer to the correct location at the end of the chain: # monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) ## (Note: This approach changes the order of the atoms in the DATA file.) # Now add a list of bonds connecting the carbon atoms together: write('Data Bond List') { $bond:b1 $atom:monomers[0]/c $atom:monomers[1]/c $bond:b2 $atom:monomers[1]/c $atom:monomers[2]/c $bond:b3 $atom:monomers[2]/c $atom:monomers[3]/c $bond:b4 $atom:monomers[3]/c $atom:monomers[4]/c $bond:b5 $atom:monomers[4]/c $atom:monomers[5]/c $bond:b6 $atom:monomers[5]/c $atom:monomers[6]/c $bond:b7 $atom:monomers[6]/c $atom:monomers[7]/c $bond:b8 $atom:monomers[7]/c $atom:monomers[8]/c $bond:b9 $atom:monomers[8]/c $atom:monomers[9]/c $bond:b10 $atom:monomers[9]/c $atom:monomers[10]/c $bond:b11 $atom:monomers[10]/c $atom:monomers[11]/c $bond:b12 $atom:monomers[11]/c $atom:monomers[12]/c $bond:b13 $atom:monomers[12]/c $atom:monomers[13]/c $bond:b14 $atom:monomers[13]/c $atom:monomers[14]/c $bond:b15 $atom:monomers[14]/c $atom:monomers[15]/c } } # Hexadecane # ------------------------------------------------------------------------- # Note: The following short python script was used to generate the text above: #N=16 #print(' monomers[0] = new CH3') #for i in range(1,N-1): # print(' monomers['+str(i)+'] = new CH2.rot('+str(180*i)+',1,0,0).move('+str(i*1.2533223)+',0,0)') #i=N-1 #print(' monomers['+str(i)+'] = new CH3.rot('+str(180*i)+',1,0,0).rot(180,0,1,0).move('+str(i*1.2533223)+',0,0)') ## generate the list of bonds #print(' write("Data Bond List") {') #for i in range(0,N-1): # print(' $bond:b'+str(i+1)+' $atom:monomers['+str(i)+']/c $atom:monomers['+str(i+1)+']/c') #print(' }') # ---------- (scratchwork calculations for the atomic coordinates) ---------- # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163316030377 # DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 # DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 # ------------------------------------------------------------------------- moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/moltemplate_files/system.lt000066400000000000000000000012221505070741300326360ustar00rootroot00000000000000import "hexadecane.lt" # <- defines the "Hexadecane" molecule type. # Periodic boundary conditions: write_once("Data Boundary") { 0.0 62.4 xlo xhi 0.0 62.4 ylo yhi 0.0 62.4 zlo zhi } molecules = new Hexadecane [12].move(0, 0, 5.2) [12].move(0, 5.2, 0) [2].move(31.2, 0, 0) # NOTE: The spacing between molecules is large. There should be extra room to # move during the initial stages of equilibration. However, you will have to # run the simulation at NPT conditions later to compress the system to a # more realistic density. moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/run.in.npt000066400000000000000000000100251505070741300272010ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # ------------------------------- Run Section ------------------------------- # Explanation. # Unless you use packmol (or some other geometry generation program), # the initial geometry created by moltemplate using a lattice is # extremely unrealistic for a liquid, and likely to put the system # a kinetic trap (local minimum). So this example uses high temperatures # to completely obliterate any memory of that initial lattice shape. # Then it uses a combination of high pressures and cooling to bring # the system back down to a temperature and density of a liquid at 1atm, 300K. # I am using a 4-step equilibraion process (expand, minimize, # reorient, compress). The system (as defined in the "system.data" file) # is already expanded. That means there are 3 steps left: dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal epair ebond eangle edihed press vol thermo 50 thermo_modify norm yes # -- Equilibration: part 1: initial minimization -- # Note: In general, it's always a good idea to minimize the system at first. minimize 1.0e-5 1.0e-7 100000 400000 undump dumpeq1 write_data system_after_eq1_min.data # -- Equilibration part 2: reorienting the molecules (NVT) -- timestep 1.0 dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz # Give each atom a random initial velocity consistent with a system at 900K. velocity all create 900.0 12345 # Run the system at high temperature (at constant volume) to reorient the # the molecules (which would otherwise be pointing in the same direction). # To speed it up, I randomize the atomic positions for a few thousand steps # using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). # (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) fix fxlan all langevin 900.0 900.0 120 48279 fix fxnve all nve run 4000 unfix fxlan unfix fxnve # Now continue the simulation at high temperature using fix nvt (Nose-Hoover). fix fxnvt all nvt temp 900.0 900.0 100.0 run 50000 undump dumpeq2 write_data system_after_eq2_reorient.data unfix fxnvt # -- equilibration part 3: Equilibrating the density (NPT) -- # Originally, the simulation box (in "system.data" and "system.lt") was # unrealistically large. The spacing between the molecules was large also. # I did this to enable the molecules to move freely and reorient themselves. # After doing that, we should run the simulation under NPT conditions to # allow the simulation box to contract to it's natural size. We do that here: # To help it collapse, we begin the simulation at a relatively high pressure # Later on, we will slowly decrease it to 1 bar. # First cool the system. (Do this at high pressure to avoid bubble formation.) dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0 timestep 1.0 run 20000 # At the very end of the previous simulation, the temperature dropped below # the boiling point. Run the simulation for longer at these conditions to # give it a chance for the vapor -> liquid transition to complete. # We will also slowly decrease the pressure to 1 bar. unfix fxnpt fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 timestep 1.0 run 100000 write_data system_after_eq3_npt.data moltemplate-2.22.4/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt000066400000000000000000000027321505070741300272150ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data system_after_eq3_npt.data # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 100 thermo_modify norm yes run 50000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_DREIDING/000077500000000000000000000000001505070741300232425ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_DREIDING/README.md000066400000000000000000000050731505070741300245260ustar00rootroot00000000000000This directory contains examples of all-atom simulations using the DREIDING force field. As of 2020-10-19, this software has been tested for consistency between LAMMPS and Materials Studio using only two simple molecules (butane and ethylene). This software is experimental and the force-fields and equilbration protocols have not been tested carefully. There is no gaurantee that simulations prepared using moltemplate will reproduce the behavior of Materials Studio (or other MD codes). Please report any bugs you find. (jewett.aij @ gmail.com) ### *The atomic charges in these examples are not correct* Some force-fields (like COMPASS, and moltemplate's version of OPLSAA) include rules for assigning partial charges to atoms. Most force fields, including DREIDING do not. So DREIDING users will have to obtain atomic charges by some other means, perhaps by using 3rd-party tools. WARNING: *In these examples, I obtained partial charge estimates from the OPLSAA parameter file located [here](http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm).)* ***PLEASE DO NOT DO THIS!*** This is not how the DREIDING force field should be used. It will probably not result in accurate behavior. Alternatively LAMMPS' [fix qeq/point](https://docs.lammps.org/fix_qeq.html) feature can be used to assign partial charges. **QEq** is one of the built-in methods [used by Gaussian to assign partial charges to atoms](https://gaussian.com/mm/) in molecules that are modeled using the DREIDING force field. If this fix is run infrequently (or if it is run only once at the beginning of the simulation), then it should not slow the simulation down significantly. In addition to the QEq method, the [Gasteiger method](https://doi.org/10.1016/0040-4020(80)80168-2) (suggested in the [original DREIDING](https://doi.org/10.1021/j100389a010) paper) [is also popular.](https://bioviacommunity.force.com/Communities_Topics?id=90638000000Gw1YAAS&name=Materials+Studio&tid=09a500000004QfAAAU#/feedtype=SINGLE_QUESTION_DETAIL) ### Improper angles The style of improper interaction used by DREIDING force fields depends on an angle which depends on the order of the atoms surrounding the central atom. When multiple atoms have the same type, this creates ambiguity in atom order. Since there is no guarantee that moltemplate will choose the same atom order as other molecule builders this can lead to small unavoidable discrepancies in energies and forces computed by LAMMPS and other simulation programs (like Materials Studio). But their effect should be negligible. (Please let us know if this is not the case.) moltemplate-2.22.4/examples/all_atom/force_field_DREIDING/furan/000077500000000000000000000000001505070741300243555ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_DREIDING/furan/README.md000066400000000000000000000063141505070741300256400ustar00rootroot00000000000000Furan example ================== In this example, moltemplate.sh is used to create a box filled with furan molecules (defined in ["furan.lt"](moltemplate_files/furan.lt) located in "moltemplate_files"). The "furan.lt" file contains a list of atoms, their types, charges, and positions, and a list of bonds between them. Force field parameters are generated according to the rules in the [DREIDING forcefield](https://doi.org/10.1021/j100389a010), which are stored in the ["dreiding.lt" file](../../../../moltemplate/force_fields/dreiding.lt). ### Images The number of molecules and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ## Instructions To create files that LAMMPS needs, enter the "moltemplate_files" subdirectory and enter this command into the terminal: ``` moltemplate.sh system.lt ``` This will generate the following files: *"system.data"*, *"system.in.init"*, *"system.in.settings"*, which are needed to run LAMMPS. You must copy these files to the parent directory and then follow the instructions in "README_run.sh" to run LAMMPS. ## How to create LT files for your molecule Open the "moltemplate/furan.lt" file and study the "Data Atoms" and "Data Bond List" sections. The choice of atom TYPES is explained in the DREIDING_label_manual.pdf, which is available [here](https://github.com/m-bone/moltemplate-DREIDING). That repository also contains several scripts to convert XYZ files into LT files that moltemplate can read (similar to the "furan.lt" file used here). More information is available [here](https://github.com/m-bone/moltemplate-DREIDING/blob/master/xyzToMoltemplate/README.txt). Generally, moltemplate does not know how to calculate atomic partial charges, unless they are defined in the force field file itself. (The DREIDING force field does not assign atom partial charges. Automating the assignment of atom charges is an area where moltemplate could be improved.) ### WARNING: The atomic charges are not correct. In this example, I obtained partial charge estimates from the OPLSAA parameter file located [here](http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm).) ***DO NOT DO THIS.*** This is not how the DREIDING force field should be used. It will probably not result in accurate behavior. Suggestions how to choose partial charges correctly can be found [here](../README.md). ## Optional cleanup By default, the "system.data" and "system.in.settings" files created by moltemplate.sh are quite large, containing every possible atom and interaction type defined in the DREIDING force field. Although this extra information is harmless (and probably does not slow down the simulation significantly), you may wish to clean up these files and remove atom and bond type information you don't need. In that case, follow the instructions in the ["README_remove_irrelevant_info.txt"](README_remove_irrelevant_info.txt) file. moltemplate-2.22.4/examples/all_atom/force_field_DREIDING/furan/README_remove_irrelevant_info.txt000077500000000000000000000024201505070741300326770ustar00rootroot00000000000000Note: By default, the system.data and system.in.settings files contain extra information for atoms defined in DREIDING ("dreiding.lt") which you are not using in this simulation. This is harmless, but if you to delete this information from your system.in.settings and system.in.data files: 1) run this script: cleanup_moltemplate.sh (Note: Removing unecessary atom types will make it easier to visualize the simulation in VMD.) The user will need to modify the system.in.init and system.in.settings files. This is because DREIDING uses a special hydrogen bonding term however, furan has no hydrogen bonds. (Consequently running "cleanup_moltemplate.sh" will remove the definitions of atoms which can make hydrogen bonds, and this will cause LAMMPS to halt with an error message.) 2) Edit the "system.in.init" file and replace: pair_style hybrid/overlay hbond/dreiding/lj 4 6 6.5 90 lj/cut/coul/long 10.0 with pair_style lj/cut/coul/long 10.0 If all of the atoms in your molecule contain no charge (which is unlikely), then use this line instead: pair_style lj/cut 10.0 ...and delete this line: kspace_style ewald 0.0001 3) Edit the "system.in.settings" file, find the lines that begin with "pair_coeff", and delete the phrase "lj/cut/coul/long" from each of these lines. moltemplate-2.22.4/examples/all_atom/force_field_DREIDING/furan/README_run.sh000077500000000000000000000036161505070741300265430ustar00rootroot00000000000000# --- Running LAMMPS --- # -------- REQUIREMENTS: --------- # This example requires building LAMMPS with the "EXTRA-MOLECULE" package. # (because it makes use of "gaff.lt" which uses dihedral_style fourier). # If you encounter the error *"Invalid dihedral_style"*, then this page: # https://docs.lammps.org/Build_package.html # for instructions to compile LAMMPS to support this package. # -------- PREREQUISITES: -------- # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way (in this order): lmp_mpi -i run.in.min # minimization lmp_mpi -i run.in.npt # simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.min #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_DREIDING/furan/README_setup.sh000077500000000000000000000021071505070741300270710ustar00rootroot00000000000000# Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -checkff system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in DREIDING which you are not used in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, follow the instructions in: # # README_remove_irrelevant_info.txt moltemplate-2.22.4/examples/all_atom/force_field_DREIDING/furan/README_visualize.txt000066400000000000000000000052651505070741300301560ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box -width 0.5 ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.1 -0.1 -0.1} pbc box -shiftcenterrel {-0.1 -0.1 -0.1} -width 0.5 Distances are measured in units of box-length fractions, not Angstroms. 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_DREIDING/furan/images/000077500000000000000000000000001505070741300256225ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_DREIDING/furan/images/furan.jpg000066400000000000000000000227471505070741300274530ustar00rootroot00000000000000JFIFHHExifII*V^(1 f2tiHHGIMP 2.10.202020:11:23 00:49:06JFIFC    $.' 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It contains definitions of the atoms # "O_R", "C_R", as well as the bonded and non-bonded interactions between # them (and many other atoms). These atom types were chosen using the atom # naming conventions explained in "DREIDING_Label_Manual.pdf" file. (This file # is either included in the the moltemplate distribution, or avialable at # https://github.com/m-bone/moltemplate-DREIDING ) # WARNING: THE ATOMIC CHARGES ARE INCORRECT # For this example, I manually looked up the charge of each atom using the # OPLSAA parameters from the "oplsaa.prm" file distributed with TINKER: # http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm # PLEASE DO NOT DO THIS! # For details how to calculate charges correctly, see: # https://github.com/jewettaij/moltemplate/blob/master/examples/all_atom/force_field_DREIDING/README.md Furan inherits DREIDING { # AtomID MolID AtomType Charge X Y Z write("Data Atoms") { $atom:O0 $mol @atom:O_R -0.19 -0.790540 0.744310 -0.000000 $atom:C0 $mol @atom:C_R -0.019 -1.909550 0.055400 0.000000 $atom:C1 $mol @atom:C_R -0.019 0.227280 -0.086850 -0.000000 $atom:C2 $mol @atom:C_R -0.154 -1.615660 -1.291470 -0.000000 $atom:C3 $mol @atom:C_R -0.154 -0.242560 -1.382880 -0.000000 $atom:H0 $mol @atom:H 0.142 -2.898760 0.493210 -0.000000 $atom:H1 $mol @atom:H 0.126 -2.321770 -2.110980 -0.000000 $atom:H2 $mol @atom:H 0.126 0.348690 -2.288750 -0.000000 $atom:H3 $mol @atom:H 0.142 1.265790 0.215970 -0.000000 } write("Data Bond List") { $bond:0 $atom:O0 $atom:C0 $bond:1 $atom:O0 $atom:C1 $bond:2 $atom:C0 $atom:C2 $bond:3 $atom:C0 $atom:H0 $bond:4 $atom:C1 $atom:C3 $bond:5 $atom:C1 $atom:H3 $bond:6 $atom:C2 $atom:C3 $bond:7 $atom:C2 $atom:H1 $bond:8 $atom:C3 $atom:H2 } } moltemplate-2.22.4/examples/all_atom/force_field_DREIDING/furan/moltemplate_files/system.lt000066400000000000000000000007321505070741300317510ustar00rootroot00000000000000import "furan.lt" # Create an array of 5x5x10 Furan molecules molecule = new Furan [5].move(6.6,0,0) [5].move(0,6.6,0) [10].move(0,0,3.3) # (We do not have to start with realistic spacing between molecules # because later we will run a simulation at constant pressure # to equilibrate the density of the liquid.) write_once("Data Boundary") { 0.0 33.0 xlo xhi 0.0 33.0 ylo yhi 0.0 33.0 zlo zhi } moltemplate-2.22.4/examples/all_atom/force_field_DREIDING/furan/run.in.min000066400000000000000000000021521505070741300262730ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- thermo 5 thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol thermo_modify line multi format float %14.6f neighbor 2.0 bin neigh_modify every 1 delay 0 check yes one 2000 dump 1 all custom 100 traj_min.lammpstrj id mol type x y z ix iy iz # (NOTE: If you are writing the trajectory file in XYZ format, use this instead) #dump 1 all xyz 50 traj_min.*.xyz #dump_modify 1 element H C O minimize 2.0e-5 0.001 500 1000 min_modify dmax 0.00001 write_data system_after_min.data moltemplate-2.22.4/examples/all_atom/force_field_DREIDING/furan/run.in.npt000066400000000000000000000060571505070741300263210ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- read_data system_after_min.data # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # To avoid explosions, I have a 4-step equilibraion process (expand, minimize, # reorient, compress). The system (as defined in the "system.data" file) # is already expanded. That means there are 3 steps left: thermo_style custom step temp pe etotal epair ebond eangle edihed press vol thermo 100 thermo_modify norm yes # -- Equilibration part 1: reorienting the molecules (NVT) -- timestep 1.0 # Give each atom a random initial velocity consistent with a system at 900K. velocity all create 900.0 12345 # Run the system at high temperature (at constant volume) to reorient the # the molecules (which would otherwise be pointing in the same direction). # To speed it up, I randomize the atomic positions for a few thousand steps # using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). # (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) fix fxlan all langevin 900.0 900.0 120 48279 fix fxnve all nve run 4000 unfix fxlan unfix fxnve # Now continue the simulation at high temperature using fix nvt (Nose-Hoover). fix fxnvt all nvt temp 900.0 900.0 100.0 run 6000 unfix fxnvt # -- Equilibration part 2: Equilibrating the density (NPT) -- # Originally, the simulation box (in "system.data" and "system.lt") was # unrealistically large. The spacing between the molecules was large also. # I did this to enable the molecules to move freely and reorient themselves. # After doing that, we should run the simulation under NPT conditions to # allow the simulation box to contract to it's natural size. # To help it collapse, we begin the simulation at a relatively high pressure # Later on, we will slowly decrease it to 1 bar. # First cool the system. (Do this at high pressure to avoid bubble formation.) dump dumpeq2 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz fix fxnpt all npt temp 900.0 260.0 100.0 iso 2000.0 2000.0 1000.0 drag 2.0 timestep 1.0 run 20000 # At the very end of the previous simulation, the temperature dropped below # the boiling point. Run the simulation for longer at these conditions to # give it a chance for the vapor -> liquid transition to complete. # We will also slowly decrease the pressure to 200 bar. unfix fxnpt fix fxnpt all npt temp 260.0 260.0 100.0 iso 2000.0 200.0 1000.0 drag 2.0 timestep 1.0 run 100000 write_data system_after_npt.data moltemplate-2.22.4/examples/all_atom/force_field_DREIDING/furan/run.in.nvt000066400000000000000000000027321505070741300263230ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which is used here. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data system_after_npt.data # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 260.0 260.0 500.0 tchain 1 thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 100 thermo_modify norm yes # OPTIONAL, COMMENTING OUT: #compute hb all pair hbond/dreiding/lj #variable C_hbond equal c_hb[1] #number hbonds #variable E_hbond equal c_hb[2] #hbond energy run 200000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/000077500000000000000000000000001505070741300230345ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/000077500000000000000000000000001505070741300275315ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/README.md000066400000000000000000000053451505070741300310170ustar00rootroot00000000000000NIPAM polymer in water with ions ============== x10 x970 x2 **LAMMPS** ### Description A NIPAM polymer (10mer) immersed in water with Ca++ and Cl- ions using the *OPLSAA* force field. In this example, the NIPAM polymer (defined in [NIPAM_polymer_10mer.lt](./moltemplate_files/NIPAM_polymer_10mer.lt)) was built from 10 "NIPAM_monomer" subunits (defined in [NIPAM.lt](./moltemplate_files/NIPAM.lt)) and mixed with 970 (SPC/E) water molecules, one Ca++ ion and two Cl- ions. The 970 water molecules and 3 ions were initially arranged in an 10x10x10 lattice (with 27 vacancies so the total sums to 10\*10\*10). The polymer was moved slightly to avoid overlap with the water molecules. *(Alternatively, I could have usde PACKMOL to create random mixtures of molecules.)* The number of molecules, positions, and simulation box size can be controlled by editing the [system.lt](moltemplate_files/system.lt) file. The simulation contitions can be controlled by editing the [run.in.npt](./run.in.npt) and [run.in.npt](./run.in.nvt) files. ## Atom types used (See the [NIPAM.lt](./moltemplate_files/NIPAM.lt) file for details.) ## Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2024.lt"](../../../../moltemplate/force_fields/oplsaa2024.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. ### Credit This example is a modified version of the NIPAM polymer example created by Otello M. Roscioni (MaterialX) for the [moltemplate howto documentation](https://docs.lammps.org/Howto_moltemplate.html). Thanks Otello! README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300356010ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/README_run.sh000077500000000000000000000021161505070741300317110ustar00rootroot00000000000000# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min # minimization lmp_mpi -i run.in.npt # simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.min #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/README_setup.sh000077500000000000000000000033261505070741300322510ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # --- OPTIONAL: --- # You can also check for missing angle,dihedral params this way: # moltemplate.sh -checkff system.lt # # You can also check for alternative possible OPLSAA parameters this way: # moltemplate.sh system.lt -report-duplicates bytype __ # This will check to make sure that there was no ambiguity in the OPLSAA # force-field parameters. Unfortunately, if you do that, moltemplate # will create a "warning_duplicate_dihedrals.txt" which often contains # more spurious warnings than you could possibly hope to read. Most # OPLSAA molecule builder programs do not warn you about these ambiguities. # Moltemplate does warn you, but in my experience, it's often not worth the # trouble to worry about them. Just use: "moltemplate.sh system.lt" # --- OPTIONAL: --- # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh README_visualize.txt000066400000000000000000000055501505070741300332500ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.45 -0.1 0.1} pbc box -shiftcenterrel {-0.45 -0.1 0.1} -width 0.5 Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/images/000077500000000000000000000000001505070741300307765ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/images/Ca++.jpg000066400000000000000000000163341505070741300321600ustar00rootroot00000000000000JFIFExifII*bj(1 r2i77GIMP 2.10.362025:03:17 22:20:41 http://ns.adobe.com/xap/1.0/ ICC_PROFILElcms0mntrRGB XYZ *acspAPPL-lcms desc @cprt`6wtptchad,rXYZbXYZgXYZrTRC gTRC bTRC chrm4$dmndX$dmdd|$mluc enUS$GIMP built-in sRGBmluc enUSPublic DomainXYZ -sf32 B%nXYZ o8XYZ $XYZ bparaff Y [chrmT|L&g\mluc enUSGIMPmluc enUSsRGBC     C   ii y'^~9*3"QD]c^b_^+dEч+} Rvsݏ؎Մ]΃[ !^_꨻خry÷7r2}ކͧ "~GVs69_mϞf ׹ԇ n4ENf| ~V"Mg/Ge,k;q#gv83Sk]{qv.g*"_6Vv)7}>C4 \ z0殌 ~M%yRRgιuvぱ'jI ) 01"5@PtYy(%D6RMdeJOJ$v P]{k"WjmQ FՂj%q dnPɬ夈I mtQ.fr# -ͺǡ2*tR btyF1Qwf's &mӕpޣ7; cc`Y1oxd_l*nKI%uiU=^w=Q:1({WR%r"b" 0!1@AP?o(Pb&džSRD9o'C8LoZ#I+(я ^Pkzݢ%u://  !10q"#23@APQRa?!+UѲ5>dd[3+m׹| VV(#Q/Ū:@unoO߅oǭEiZE,r&zgj_ϵy5E%l&]Ȧ%0SLˣٮ}GȪEr  !01AQ2BSabqr#$3R@P?1=gAbd#''GqzVumCo2_'o\K8]N$ȍ€r C }ĊL|W NMIMܞTֹ#!F M%ueT5 V5Z#< 9N_(<]~,/9 Q"3Ͱ4EӶ`_B7dۇ\y rŝ(~1$-ۣl4':, 5`yc`vPO̖qVy=nc_ I$I$I$tvM^$k %CNI,Ud%T i$eBJI&rI-I$I$I$I$O! 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'P劦 kLCDmGl@(:yڙa?`w0*q'i"tnjjoX5Z6nqJ΄] 0@qCca WRAQQūtTzo/pU6Tr+贰ڌCA!@7`pw1v/WnтYMpRw";ZɬCCOoZJYrryP B2B ߁D1@]UES q 1ޓhDE0Tڛ=qR@^Q+"4#xFHo:J'kްa]2ۮ1DOS]ˬ%'ǨHgYYYs{= 刪d{òNgR #dA;Y|cm9 %Ɲq: PWT euSW3km@i^T Ui񯕭qS moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/plus.svg000066400000000000000000000036001505070741300317420ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/rightarrow.svg000066400000000000000000000036041505070741300331530ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/000077500000000000000000000000001505070741300324775ustar00rootroot00000000000000alkane50.lt000066400000000000000000000222771505070741300343730ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files# This is a simple example showing how to build a long polymer # (in this case, an alkane chain). I split the # hexadecane molecule into individual CH2 and CH3 monomers. # I defined it this way so that you can easily modify # it to change the length of the alkane chain. import "ch2.lt" # load the definition of the "CH2" object import "ch3.lt" # load the definition of the "CH3" object # This is a long polymer consisting of 48 CH2 groups and 2 CH3 end-caps. Alkane50 inherits OPLSAA { create_var {$mol} # optional:force all monomers to share the same molecule-ID # Now create an array of 48 "CH2" monomers and 2 "CH3" monomers ## --- Method 1: Specify the position of each monomer manually --- monomers[0] = new CH3.rot(0,1,0,0).move(0.0,0,0) monomers[1] = new CH2.rot(180,1,0,0).move(1.2533223,0,0) monomers[2] = new CH2.rot(360,1,0,0).move(2.5066446,0,0) monomers[3] = new CH2.rot(540,1,0,0).move(3.7599669,0,0) monomers[4] = new CH2.rot(720,1,0,0).move(5.0132892,0,0) monomers[5] = new CH2.rot(900,1,0,0).move(6.2666115,0,0) monomers[6] = new CH2.rot(1080,1,0,0).move(7.5199338,0,0) monomers[7] = new CH2.rot(1260,1,0,0).move(8.7732561,0,0) monomers[8] = new CH2.rot(1440,1,0,0).move(10.0265784,0,0) monomers[9] = new CH2.rot(1620,1,0,0).move(11.2799007,0,0) monomers[10] = new CH2.rot(1800,1,0,0).move(12.533223,0,0) monomers[11] = new CH2.rot(1980,1,0,0).move(13.7865453,0,0) monomers[12] = new CH2.rot(2160,1,0,0).move(15.0398676,0,0) monomers[13] = new CH2.rot(2340,1,0,0).move(16.2931899,0,0) monomers[14] = new CH2.rot(2520,1,0,0).move(17.5465122,0,0) monomers[15] = new CH2.rot(2700,1,0,0).move(18.7998345,0,0) monomers[16] = new CH2.rot(2880,1,0,0).move(20.0531568,0,0) monomers[17] = new CH2.rot(3060,1,0,0).move(21.3064791,0,0) monomers[18] = new CH2.rot(3240,1,0,0).move(22.5598014,0,0) monomers[19] = new CH2.rot(3420,1,0,0).move(23.8131237,0,0) monomers[20] = new CH2.rot(3600,1,0,0).move(25.066446,0,0) monomers[21] = new CH2.rot(3780,1,0,0).move(26.3197683,0,0) monomers[22] = new CH2.rot(3960,1,0,0).move(27.5730906,0,0) monomers[23] = new CH2.rot(4140,1,0,0).move(28.8264129,0,0) monomers[24] = new CH2.rot(4320,1,0,0).move(30.0797352,0,0) monomers[25] = new CH2.rot(4500,1,0,0).move(31.3330575,0,0) monomers[26] = new CH2.rot(4680,1,0,0).move(32.5863798,0,0) monomers[27] = new CH2.rot(4860,1,0,0).move(33.8397021,0,0) monomers[28] = new CH2.rot(5040,1,0,0).move(35.0930244,0,0) monomers[29] = new CH2.rot(5220,1,0,0).move(36.3463467,0,0) monomers[30] = new CH2.rot(5400,1,0,0).move(37.599669,0,0) monomers[31] = new CH2.rot(5580,1,0,0).move(38.8529913,0,0) monomers[32] = new CH2.rot(5760,1,0,0).move(40.1063136,0,0) monomers[33] = new CH2.rot(5940,1,0,0).move(41.3596359,0,0) monomers[34] = new CH2.rot(6120,1,0,0).move(42.6129582,0,0) monomers[35] = new CH2.rot(6300,1,0,0).move(43.8662805,0,0) monomers[36] = new CH2.rot(6480,1,0,0).move(45.1196028,0,0) monomers[37] = new CH2.rot(6660,1,0,0).move(46.3729251,0,0) monomers[38] = new CH2.rot(6840,1,0,0).move(47.6262474,0,0) monomers[39] = new CH2.rot(7020,1,0,0).move(48.8795697,0,0) monomers[40] = new CH2.rot(7200,1,0,0).move(50.132892,0,0) monomers[41] = new CH2.rot(7380,1,0,0).move(51.3862143,0,0) monomers[42] = new CH2.rot(7560,1,0,0).move(52.6395366,0,0) monomers[43] = new CH2.rot(7740,1,0,0).move(53.8928589,0,0) monomers[44] = new CH2.rot(7920,1,0,0).move(55.1461812,0,0) monomers[45] = new CH2.rot(8100,1,0,0).move(56.3995035,0,0) monomers[46] = new CH2.rot(8280,1,0,0).move(57.6528258,0,0) monomers[47] = new CH2.rot(8460,1,0,0).move(58.9061481,0,0) monomers[48] = new CH2.rot(8640,1,0,0).move(60.1594704,0,0) monomers[49] = new CH3.rot(8820,1,0,0).rot(180,0,1,0).move(61.4127927,0,0) # (See below for a python script to generate this long list of commands.) ## Alternative strategies: ## ## --- Method 2: Create many monomers with a single "new" command --- ## The first monomer is of type "CH3" # monomers[0] = new CH3 ## The monomers in the middle of the polymer (indices 1-48) are of type "CH2" ## We can create them all with a single command. # monomers[1-48] = new CH2[48].rot(180,1,0,0).move(1.2533223,0,0) ## Note: Each monomer is rotated 180 degrees with respect to the previous ## monomer, and then moved 1.2533223 Angstroms down the X axis. ## Now move monomers 1-14 to avoid overlap with the first monomer(monomers[0]) # monomers[1-48].rot(180,1,0,0).move(1.2533223,0,0) ## The final monomer is of type "CH3" and we want to position it at the end: # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0) ## Note 61.4127927=(50-1)*1.2533223 ## ## --- Method 3: create polymer and redefine the ends: ---- ## Create a long polymer consisting only of monomers of type "CH2" # monomers = new CH2 [50].rot(180,1,0,0).move(1.2533223,0,0) ## Delete the CH2 monomers at the beginning and end, and replace them with CH3 # delete monomers[0] # delete monomers[49] # monomers[0] = new CH3 # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0) ## (Note: This approach changes the order of the atoms in the DATA file.) # Now add a list of bonds connecting the carbon atoms together: # (Angles, dihedrals, impropers will be automatically added later.) write('Data Bond List') { $bond:b1 $atom:monomers[0]/c $atom:monomers[1]/c $bond:b2 $atom:monomers[1]/c $atom:monomers[2]/c $bond:b3 $atom:monomers[2]/c $atom:monomers[3]/c $bond:b4 $atom:monomers[3]/c $atom:monomers[4]/c $bond:b5 $atom:monomers[4]/c $atom:monomers[5]/c $bond:b6 $atom:monomers[5]/c $atom:monomers[6]/c $bond:b7 $atom:monomers[6]/c $atom:monomers[7]/c $bond:b8 $atom:monomers[7]/c $atom:monomers[8]/c $bond:b9 $atom:monomers[8]/c $atom:monomers[9]/c $bond:b10 $atom:monomers[9]/c $atom:monomers[10]/c $bond:b11 $atom:monomers[10]/c $atom:monomers[11]/c $bond:b12 $atom:monomers[11]/c $atom:monomers[12]/c $bond:b13 $atom:monomers[12]/c $atom:monomers[13]/c $bond:b14 $atom:monomers[13]/c $atom:monomers[14]/c $bond:b15 $atom:monomers[14]/c $atom:monomers[15]/c $bond:b16 $atom:monomers[15]/c $atom:monomers[16]/c $bond:b17 $atom:monomers[16]/c $atom:monomers[17]/c $bond:b18 $atom:monomers[17]/c $atom:monomers[18]/c $bond:b19 $atom:monomers[18]/c $atom:monomers[19]/c $bond:b20 $atom:monomers[19]/c $atom:monomers[20]/c $bond:b21 $atom:monomers[20]/c $atom:monomers[21]/c $bond:b22 $atom:monomers[21]/c $atom:monomers[22]/c $bond:b23 $atom:monomers[22]/c $atom:monomers[23]/c $bond:b24 $atom:monomers[23]/c $atom:monomers[24]/c $bond:b25 $atom:monomers[24]/c $atom:monomers[25]/c $bond:b26 $atom:monomers[25]/c $atom:monomers[26]/c $bond:b27 $atom:monomers[26]/c $atom:monomers[27]/c $bond:b28 $atom:monomers[27]/c $atom:monomers[28]/c $bond:b29 $atom:monomers[28]/c $atom:monomers[29]/c $bond:b30 $atom:monomers[29]/c $atom:monomers[30]/c $bond:b31 $atom:monomers[30]/c $atom:monomers[31]/c $bond:b32 $atom:monomers[31]/c $atom:monomers[32]/c $bond:b33 $atom:monomers[32]/c $atom:monomers[33]/c $bond:b34 $atom:monomers[33]/c $atom:monomers[34]/c $bond:b35 $atom:monomers[34]/c $atom:monomers[35]/c $bond:b36 $atom:monomers[35]/c $atom:monomers[36]/c $bond:b37 $atom:monomers[36]/c $atom:monomers[37]/c $bond:b38 $atom:monomers[37]/c $atom:monomers[38]/c $bond:b39 $atom:monomers[38]/c $atom:monomers[39]/c $bond:b40 $atom:monomers[39]/c $atom:monomers[40]/c $bond:b41 $atom:monomers[40]/c $atom:monomers[41]/c $bond:b42 $atom:monomers[41]/c $atom:monomers[42]/c $bond:b43 $atom:monomers[42]/c $atom:monomers[43]/c $bond:b44 $atom:monomers[43]/c $atom:monomers[44]/c $bond:b45 $atom:monomers[44]/c $atom:monomers[45]/c $bond:b46 $atom:monomers[45]/c $atom:monomers[46]/c $bond:b47 $atom:monomers[46]/c $atom:monomers[47]/c $bond:b48 $atom:monomers[47]/c $atom:monomers[48]/c $bond:b49 $atom:monomers[48]/c $atom:monomers[49]/c } } # Alkane50 # ------------------------------------------------------------------------- # Note: The following short python script was used to generate the text above: #N=50 #print(' monomers[0] = new CH3') #for i in range(1,N-1): # print(' monomers['+str(i)+'] = new CH2.rot('+str(180*i)+',1,0,0).move('+str(i*1.2533223)+',0,0)') #i=N-1 #print(' monomers['+str(i)+'] = new CH3.rot('+str(180*i)+',1,0,0).rot(180,0,1,0).move('+str(i*1.2533223)+',0,0)') ## generate the list of bonds #print(' write("Data Bond List") {') #for i in range(0,N-1): # print(' $bond:b'+str(i+1)+' $atom:monomers['+str(i)+']/c $atom:monomers['+str(i+1)+']/c') #print(' }') # ---------- (scratchwork calculations for the atomic coordinates) ---------- # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163316030377 # DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 # DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 # ------------------------------------------------------------------------- moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch2.lt000066400000000000000000000057541505070741300335270ustar00rootroot00000000000000# This file contains a definition for the "CH2" molecular subunit. # First, load the OPLS force field parameters we will need. # This file is located in the "force_fields" subdirectory # distributed with moltemplate. import "loplsaa2024.lt" # <-- defines the standard "OPLSAA" force field as well as # custom parameters for long alkane chains taken from # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 # To use the ordinary OPLSAA force field parameters, # (instead of the Sui et al. parameters), change the # atom types below from "@atom:57L","@atom:60LCH2" to # "@atom:57" and "@atom:60" (defined in "oplsaa2024.lt") # The "loplsaa2024.lt" and "oplsaa2024.lt" files are located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # If you want to customize these files, download them and copy them to this folder. CH2 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:57L 0.0 0.000000 0.000000 0.000000 $atom:H1 $mol:... @atom:60LCH2 0.0 0.000000 0.631044 0.892431 $atom:H2 $mol:... @atom:60LCH2 0.0 0.000000 0.631044 -0.892431 } write('Data Bond List') { $bond:ch1 $atom:c $atom:H1 $bond:ch2 $atom:c $atom:H2 } # Atom type numbers (@atom:57L,@atom:60LCH3) are defined in "loplsaa2024.lt", # @atom:54L "C - CT | n-CH3 C: alkane (LOPLS, 2012)" # @atom:57L "C - CT | CH2 C: alkanes (LOPLS, 2012)" # @atom:60LCH3 "H - HC | CH3 H: alkanes (LOPLS,2012)" # @atom:60LCH2 "H - HC | CH2 H: alkanes (LOPLS,2012)" # In this example, atomic charges are generated by atom type (according to the # rules in loplsaa2024.lt), and can be omitted. Just leave them as "0.0" for now. # The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH2 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH2.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_files/ch3.lt000066400000000000000000000061271505070741300335230ustar00rootroot00000000000000# This file contains a definition for the "CH3" molecular subunit. # First, load the OPLS force field parameters we will need. # This file is located in the "force_fields" subdirectory # distributed with moltemplate. import "loplsaa2024.lt" # <-- defines the standard "OPLSAA" force field as well as # custom parameters for long alkane chains taken from # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 # To use the ordinary OPLSAA force field parameters, # (instead of the Sui et al. parameters), change the # atom types below from "@atom:54L","@atom:60LCH3" to # "@atom:54" and "@atom:60" (defined in "oplsaa2024.lt") # The "loplsaa2024.lt" and "oplsaa2024.lt" files are located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # If you want to customize these files, download them and copy them to this folder. CH3 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:54L 0.0 0.000000 0.000000 0.000000 $atom:H1 $mol:... @atom:60LCH3 0.0 0.000000 0.631044 0.892431 $atom:H2 $mol:... @atom:60LCH3 0.0 0.000000 0.631044 -0.892431 $atom:H3 $mol:... @atom:60LCH3 0.0 -0.892431 -0.631044 0.000000 } write('Data Bond List') { $bond:ch1 $atom:c $atom:H1 $bond:ch2 $atom:c $atom:H2 $bond:ch3 $atom:c $atom:H3 } # Atom type numbers (@atom:54L,@atom:60LCH3) are defined in "loplsaa2024.lt", # @atom:54L "C - CT | n-CH3 C: alkane (LOPLS, 2012)" # @atom:57L "C - CT | CH2 C: alkanes (LOPLS, 2012)" # @atom:60LCH3 "H - HC | CH3 H: alkanes (LOPLS,2012)" # @atom:60LCH2 "H - HC | CH2 H: alkanes (LOPLS,2012)" # In this example, atomic charges are generated by atom type (according to the # rules in loplsaa2024.lt), and can be omitted. Just leave them as "0.0" for now. # The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH3 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH3.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 system.lt000066400000000000000000000015351505070741300343110ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/moltemplate_filesimport "alkane50.lt" # Defines the "Alkane50" molecule polymer = new Alkane50 # Specify the size of the world the polymer lives in: write_once("Data Boundary") { 0.0 72.0 xlo xhi 0.0 72.0 ylo yhi 0.0 72.0 zlo zhi } ############################################################################### # Note: If you want to create multiple polymers, and/or mix them with other # molecules, just add more "new" commands, for example: # polymer1 = new Alkane50.move(0,0,10) # polymer2 = new Alkane50.move(0,0,20) # : # ...or use array notation, for example: # polymers = new Alkane50[20].move(0,0,10) # # Note: Multidimensional arrays can be used to fill a planar region or a volume # polymers = new Alkane50 [4].move(0, 0, 30.0) # [4].move(0, 30.0, 0) # [2].move(70.0, 0, 0) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.min000066400000000000000000000021211505070741300307040ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" include "system.in.charges" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- # Note: The minimization step is not necessary in this example. However # in general, it's always a good idea to minimize the system beforehand. thermo 50 dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz minimize 1.0e-4 1.0e-6 100000 400000 # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) write_data system_after_min.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/run.in.nvt000066400000000000000000000023121505070741300307320ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must minimize the system beforehand by using "run.in.min". # This will create the file "system_after_min.data" which this file reads. # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier simulation read_data "system_after_min.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" include "system.in.charges" # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 500 #thermo_modify flush yes run 1000000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/000077500000000000000000000000001505070741300270675ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README.md000066400000000000000000000035311505070741300303500ustar00rootroot00000000000000Benzene, Benzoic Acid mixture ============== A mixture of two small organic molecules using the *OPLSAA* force field. In this example, the benzene molecules were initially arranged in a rectangular lattice. The benzoic acid molecules were also arranged in a lattice, and were shifted to avoid overlap with the benzoic acid molecules. *(Alternatively, you can create a single lattice and specify the number of ethelene and benzene molecules you want in it using moltemplate's "new random([],[])" command, which is explained in [the manual](https://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1). This gives you more control over the concentration of each ingredient. You can also use PACKMOL to create random mixtures of molecules.)* The number of molecules, positions, and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ## Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2024.lt"](../../../moltemplate/force_fields/oplsaa2024.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300351370ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README_run.sh000077500000000000000000000026731505070741300312570ustar00rootroot00000000000000# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README_setup.sh000077500000000000000000000035451505070741300316120ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # --- OPTIONAL: --- # You can also check for missing angle,dihedral params this way: # moltemplate.sh -checkff system.lt # # You can also check for alternative possible OPLSAA parameters this way: # moltemplate.sh system.lt -report-duplicates bytype __ # # The optional "-report-duplicates bytype __" arguments check to make # sure that there was no ambiguity in the chosen dihedrals parameters # Often moltemplate.sh will create a "warning_duplicate_dihedrals.txt" # file containing more warnings than you could possibly hope to read. Most # OPLSAA molecule builder programs do not warn you about these ambiguities. # Moltemplate does warn you, but in my experience, it's not worth the # trouble to worry about them. Just use: "moltemplate.sh system.lt" # --- OPTIONAL: --- # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. # Optional: # If any warnings were generated, move them to the parent folder # (so they get noticed). mv -f warning*.txt ../ 2> /dev/null cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/README_visualize.txt000066400000000000000000000055561505070741300326730ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} pbc box -shiftcenterrel {-0.05 -0.05 -0.05} -width 0.5 Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/000077500000000000000000000000001505070741300303345ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/benzene.jpg000066400000000000000000000352701505070741300324730ustar00rootroot00000000000000JFIFHHC     C    _yK,+#GB+r^gm@|Ƕ®Lb {_=uX6Wmϧ۰NSy{5X~ܖsUO^\ެZ^.Mڽͱ\W;J:Z+Ju/gU8fo8_ {l~\ӋdyW.])ȥlbJ e6WDb~a f$jػn`_Ϗ9l2Ė> y#D3~T 5ֺ\^1:ն17Kà񇆘/sg^ozȫ0vgkQ8Si=gf~fdYb&RY3 ߁n~U汄͸^{F )WnL.~Y4}MEgcF;ukp%˼k'R˄ 3͒0¿o}'W0~y6@ي^kskJ[v%)F5Yct񼳟L<6{ru3WR<4JnQֿIKs)?[mΖЫO1xƖk}\!3;Gc4FfmLg,Igٍ鞗w99F\ʜUr]UzmjO"x[V{4_t˼o˅yxG]~͟7g jzx[è#rZ5VsKQ< q f/qwkO/NvjnoVq[=9%kn=cگ7ϚVs1~5\3\+A & n]+:0?=Z|c#xı^fWxηLW{poWsxV:t=5G= 1h]Ǒ<)gb׏=-kgsbV>Ncy=tJ}nvנ쾯NJ@? 1uyZ9ǩdy;h)sOt`'r|cGxPJݞFSs'R99AoC}>CWxVN0̖vsz :ܝX5ՙmgv-̔O[#stN^NS+ 0!"1@#o-k1Rn󒺨<JNo Ʋ$nȧ蕌-Ų˵Wv=4&>NMInMte-t;{h4,_>*kZdЫesLnj#րi94ӧs3%wBuXFb}Pmާ KFڲzc䚶raSoRZ;d19j}Mo+9N۽D6YQq]8v>~eqRI9 uћOE)鰧r-ٽjAyl`- P-.R-:+ɎMclO~Th. آ/pY'Rx\vmRJ+a2lɳf򝹻7=vlပ$rLWl'<زӬz8봗6lQ:#ܛ8m6Z9VV7#٣q6(h s%Em5'nVq\ ;Cd*:mɲ}KJ'֩uPwKna=b"NlI^GFþ1qY;6V);YyQ>tx춚y-ja* Nb[6Գ3N|؍R?U*:Ӭ9m{Hu4kji?KڙSHJj1aL3SjTgit庻TشJRdEX:k2C~hc}0~EBPM"9Rf/]xwuZIZOMbgI cy/f ,nEy{k92U]hA;2'z?PMeѳf͜>Y nh+jw U, Ս^q.mKr!4w2>DJO[U疓m dg+;36ZO6ߨI1DAH'e^`u!- 0'^^ҜeijlOCbK}+98 hMb) rǍjqӢu(h"Kpۏ-/jS/'#{QC&e T*J+썏`QO[I0b\WʌHae \XA iSk/ʷ\I(nU&MȘ;eQJSxN7qUhU[lY?hϹCh;O2 !01"@AQa#Bq2R?]6)k$7/?‹Ac)2K-`6f;%TՐU<_\Q so#*Q'vD+(^D~ZzW'l՘&w宺qYPj^W49*GJ(*e~heQ:_0E]SEW=*:yg~X& g4۟o@߅c6hpUX,jI@N-;?lE p+$nW.Y Mhcl=y]зE_[z6 %۩tJW(}.<uL1UTwX}')Z>h= \j'X@(:XldFxRbq7M Nћ%3TpVVrFﭧV#!ulCҚy) [+D,*k.j<ڶOī"TAcX)5dA"jQbsUeA {w. d0웆p!B,ujš`ddT{sI@-;K5H˳>Y[k ƷiZum%ހjIK]$xAS?gyz_ Q* ԼAToJ>S¥Ġz+oYlaw*YoG ÚRu$f):gyj63HuyWT[8+&wMm4>Yu4bD ^W&\R2'YSZsYj#$anZvGKNgCvVx4ŖV?/$4`HHhHуG D(M\ 6&_)(G,mmHl%$;#Gp߻[E j5p dPlKx|s[L"NMLS/4C,U}6N=B }F>HOV 1o,%K hثSe/04S,vA~Ǩ'ioBZU7e~HeU>މG"/,Įj)"L0`KfEϨY2]0$G0`Hڡ^ ]F 1 %1[jɡ0$AzL0$i^=']|e迲$Mӄ;_茞M55Y.U׏Hq0`Hx6MVe[juh#Cwf)(G,lfҺ9b%ZZ<í~!E.)މ#Q>Jת0%o?Wnp""EN8esiH$&+frchM->,uc0`DtrC]\ ?86\{o%%Js1! $`<95 *F֌)DGYh5YVzc=Sc!%8{ܩIͷ"4+&F1ߧk -x{fDk>0` }l1fL4Ⱦrt| >Ť꺫Ne 8dO%̳:yYŔړDVMݴ_I<ͪiVZAޭT--Gy1Th- UƖCJQ-hp+K"Y|c!6U0ͧ/u5{˝[=ӢՔeS £jR}{4/M)F"/ϵ3dОםvFiyX5AjܴnT+` Ob㍮) Zr&l)l>.bVa+c˄z^?h"dD6zמW7+%)EL:#U!\տI`Mɼ֞UNW}n}G~~#0Ӧ(E̒98m͔*" KQz1yG/J^#xоVLܻ${C5~Ր>KhUݖ'I:+LaCEL]Tke)#""_]yX w Ymi]uT)>1qPtpTc.ieƾl;)Ek*:q҅8w]^Ls>dzmQyŘ~ۛ 4a&+/, 3(#l50cU6&yR׼}RNE*& ٌپI(/xwWF}Q qVhAR!/elKv{O$T* uo emEhRxe/{G8%0toRicY-W> F':pmu)~SYʹJ57EӾiBrTjIݓV$꣇y,iYAJ'`&qfǗq6R;q3I =*S%pP"_iXse›7A 0$9Y.ԩY&ZU˾.jKҸ2ڗ?(|oHO{X>e.'}7w&]*:-28(7F:1y]eJH&ϼ&:+pg,3Fg'ًpӆ.6!wX|Qzv'PaN_'SѯD5-1K̬.oEBA4 ('F1bYa k\.3qcӪ]4oM N*E^#_?qThf<#T=V3]N$" A`{)BXa!7P-2\mZ*8By>%qG['Yw_r)RdhP'_?lZ.]f]|?oZJy[( rDe_f8MbHNĝVsn <Og('$SD}ˉ&+X2sմ4-d'h3UR׺1Ma"RTĸUU)98| k(y W:mҫ#aVT0fڙ]j5Β2qNFq5NRLG̻.Pes]e,+-dm=.~ȴE m>YcFЌ!ֵgW0D]x1ʼQ~cMPֻק44chXg Q9 *"hjq;w{.JT(3ТФi8tJv\J&ϣaǷ&m"]+7sO0lg3(#"&98߼_`ݥw(vrbY[ `=@}`) "lAɇlex.MsJ)J?NT%A9ͻ(rrAٷ*]5l6L^HRF(3o٪.^|bO+vw{\B7exG}S3_q8NQIa }䲧[6c9f[ kӶEzDYu&He#1L(L;JؓR3+EQCoaiG08cY-N /wQ,q<Jv;԰+V&eDR*"8ϩ_Jk,: /kIV"? vՔ{{}ח?C]%u iFFY5~{n-乞/$Vnmcz3qܲZ*9>TQѷ`;dLcyJkXв1*?D#J<5/a`wj6VzO/<5EF-0{ fϯJՇrtd`s^Xu49\Թ kwͣ#Zλ0̥PASw bA~yHXY֘YUc=o-opH`ڱw2F5&9er톄|zLܹUjëZ_6; }!_XFkv3`<XXn2xDࠗ;ڎksսOe |ȫSqSez%pPd8њk\lIZiSs8VXLJycC$TSɈb1IfJMOH*U'/~cb8g5yU w׊A AA %H-y@@iC`OP23`KZoc6N26=={ͫXYe\A;H012Q(`yHWגc0ˆu3K(_021Qjmpx0 _ >®ьSu.qtdZ4iAIE^\nuTGaURРʹZ۔Szr7p>=YO%!(C+$ŕny ௩j(v$-h 7Xy逬 JRd|^DnWPgt;ZT'<ikD1q G5pMI[ jݠL\efM"kg@H^^@;f %)%}걼OgU4?૆_ Fy -m6O\Vt6< pjC ,jez)&`q+xLRcN1˞U{TWWv{TǡA+SY>!>͆ui9 v@sz6b=gbZqT0. 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"bLA!Џqhmº<Ɛ9]3Yh{5/5p KCVD21-<&Y@U<G ӄ%@~s)'z{@/DŽݎX Ap*J \r# R&dDd2^aTr"T_³߉'Ȓ I /{Xv*!ރ#moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/plus.svg000066400000000000000000000036001505070741300320370ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/images/rightarrow.svg000066400000000000000000000036041505070741300332500ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/000077500000000000000000000000001505070741300325745ustar00rootroot00000000000000benzene.lt000066400000000000000000000042711505070741300345100ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_filesimport "oplsaa2024.lt" # The "oplsaa2024.lt" file defines these atom types: # @atom:145 "C - CA | Benzene C" # @atom:146 "H - HA | Benzene H" # The "oplsaa2024.lt" file is located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # If you want to customize oplsaa2024.lt, download it and copy it to this folder Benzene inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z write("Data Atoms") { $atom:c1 $mol @atom:145 0.00 -0.739 1.189 -0.00733 $atom:c2 $mol @atom:145 0.00 0.614 1.208 0.35167 $atom:c3 $mol @atom:145 0.00 1.353 0.019 0.35867 $atom:c4 $mol @atom:145 0.00 0.739 -1.189 0.00667 $atom:c5 $mol @atom:145 0.00 -0.614 -1.208 -0.35133 $atom:c6 $mol @atom:145 0.00 -1.353 -0.019 -0.35833 $atom:h1 $mol @atom:146 0.00 -1.309 2.106 -0.01233 $atom:h2 $mol @atom:146 0.00 1.088 2.14 0.62267 $atom:h3 $mol @atom:146 0.00 2.397 0.034 0.63467 $atom:h4 $mol @atom:146 0.00 1.309 -2.106 0.01267 $atom:h5 $mol @atom:146 0.00 -1.088 -2.14 -0.62233 $atom:h6 $mol @atom:146 0.00 -2.397 -0.034 -0.63533 } # Note: You don't have to specify the charge in this example because we are # using the OPLSAA force-field which assigns charge according to # atom-type. Just leave these numbers as 0.00 for now. # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). # If we put "$mol" there, moltemplate will generate this integer for you # A list of the bonds in the molecule: # BondID AtomID1 AtomID2 write("Data Bond List") { $bond:c12 $atom:c1 $atom:c2 $bond:c23 $atom:c2 $atom:c3 $bond:c34 $atom:c3 $atom:c4 $bond:c45 $atom:c4 $atom:c5 $bond:c56 $atom:c5 $atom:c6 $bond:c61 $atom:c6 $atom:c1 $bond:c1h1 $atom:c1 $atom:h1 $bond:c2h2 $atom:c2 $atom:h2 $bond:c3h3 $atom:c3 $atom:h3 $bond:c4h4 $atom:c4 $atom:h4 $bond:c5h5 $atom:c5 $atom:h5 $bond:c6h6 $atom:c6 $atom:h6 } # In the "Data Bond List" section we don't have to specify the bond type. # The bond-type will be determined by the atom type (according to "oplsaa2024.lt") } # Benzene benzoic_acid.lt000066400000000000000000000056021505070741300354720ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_filesimport "oplsaa2024.lt" # The "oplsaa2024.lt" file defines these atom types: # Atom type @atom:145 corresponds to "C - CA | Benzene C" # Atom type @atom:146 corresponds to "H - HA | Benzene H" # Atom type @atom:165 corresponds to "C - CA | Cipso in styrene" # Atom type @atom:267 corresponds to "C - C~ | Co in CCOOH carboxylic acid" (generic) # Atom type @atom:470 corresponds to "C - C~ | Co in benzoic acid" (use this instead) # Atom type @atom:268 corresponds to "O - OH | Oh in CCOOH R in RCOOH is" # Atom type @atom:269 corresponds to "O - O~ | Oc in CCOOH neutral; use 135-140" # Atom type @atom:270 corresponds to "H - HO | H in CCOOH" # The "oplsaa2024.lt" file is located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # If you want to customize oplsaa2024.lt, download it and copy it to this folder BenzoicAcid inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z write("Data Atoms") { $atom:co $mol @atom:470 0.0 1.647 -0.077 0.001 $atom:o1 $mol @atom:269 0.0 2.221 -1.147 0.001 $atom:o2 $mol @atom:268 0.0 2.357 1.068 -0.004 $atom:ho2 $mol @atom:270 0.0 3.321 0.987 -0.007 $atom:c1 $mol @atom:165 0.0 0.171 -0.030 0.000 $atom:c2 $mol @atom:145 0.0 -0.569 -1.214 -0.000 $atom:c3 $mol @atom:145 0.0 -1.947 -1.163 -0.001 $atom:c4 $mol @atom:145 0.0 -2.597 0.058 -0.002 $atom:c5 $mol @atom:145 0.0 -1.871 1.236 -0.002 $atom:c6 $mol @atom:145 0.0 -0.492 1.199 0.006 $atom:h2 $mol @atom:146 0.0 -0.062 -2.168 -0.000 $atom:h3 $mol @atom:146 0.0 -2.520 -2.078 -0.001 $atom:h4 $mol @atom:146 0.0 -3.677 0.093 -0.003 $atom:h5 $mol @atom:146 0.0 -2.385 2.186 -0.002 $atom:h6 $mol @atom:146 0.0 0.074 2.119 0.011 } # Note: You don't have to specify the charge in this example because we are # using the OPLSAA force-field which assigns charge according to # atom-type. Just leave these numbers as 0.00 for now. # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). # If we put "$mol" there, moltemplate will generate this integer for you # --- Bond List --- # BondID AtomID1 AtomID2 write("Data Bond List") { $bond:c1co $atom:c1 $atom:co $bond:coo1 $atom:co $atom:o1 $bond:coo2 $atom:co $atom:o2 $bond:o2ho2 $atom:o2 $atom:ho2 $bond:c1c2 $atom:c1 $atom:c2 $bond:c2c3 $atom:c2 $atom:c3 $bond:c3c4 $atom:c3 $atom:c4 $bond:c4c5 $atom:c4 $atom:c5 $bond:c5c6 $atom:c5 $atom:c6 $bond:c6c1 $atom:c6 $atom:c1 $bond:c2h2 $atom:c2 $atom:h2 $bond:c3h3 $atom:c3 $atom:h3 $bond:c4h4 $atom:c4 $atom:h4 $bond:c5h5 $atom:c5 $atom:h5 $bond:c6h6 $atom:c6 $atom:h6 } # In the "Data Bond List" section we don't have to specify the bond type. # The bond-type will be determined by the atom type (according to "oplsaa2024.lt") } # BenzoicAcid optimized_version_using_custom_dihedrals/000077500000000000000000000000001505070741300431045ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_filesbenzoic_acid_optimizations.lt000066400000000000000000000072341505070741300510550ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_files/optimized_version_using_custom_dihedrals# This file contains a small optional modification to the "BenzoicAcid" molecule # Changes like this typically have a very small effect on the simulation # accuracy. Most users do not need to bother doing this. # # If you want to use this version instead, edit the "system.lt" file and replace #"import benzoic_acid.lt" # ...with: #"import optimized_version_using_custom_dihedrals/benzoic_acid_optimizations.lt" # First load the original "BenzoicAcid" molecule. import "../benzoic_acid.lt" BenzoicAcid { # Note: Here we will augment (not overwrite) the existing "BenzoicAcid" # molecule (defined in "benzoic_acid.lt"). # # The "oplsaa2024.lt" file defines multiple possible dihedral paramter # choices between these 4 atoms in this molecule: # $atom:o1, $atom:co, $atom:o2, and $atom:ho2 # (See below to find out how to detect this problem.) The choices are: # "@dihedral:O~_C~_OH_HO__1", which is a generic dihedral for aliphatic # carboxylic acids. However we can improve this by selecting this version: # "@dihedral:O~_C~_OH_HO__2", which was developed for benzoic acid. # Let's select the second choice: write("Data Dihedrals") { $dihedral:o1_co_o2_ho2 @dihedral:O~_C~_OH_HO__2 $atom:o1 $atom:co $atom:o2 $atom:ho2 } } # finish modifying BenzoicAcid # Detailed explanation: # # The OPLSAA force-field often contains multiple dihedral parameter choices for # same set of (OPLSAA-specific) atom types. For example, it contains: # dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid # dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids # These are seperate dihedral params for atoms of (bonded) type O~, C~, OH, HO. # As you can see, these parameters are almost the same. The difference is small. # These parameters were generated by fitting simulations of different molecules # (with the same atomic elements and similar topology). # # By default moltemplate chooses the dihedral ending in "__1" # (eg. "@dihedral:O~_C~_OH_HO__1"). According to William Jorgensen (who # invented OPLSAA), the first choice is usually the most general and is # reasonable for most molecules. But here in this file, we override this choice. # # ------- How to tell if multiple dihedral parameter choices exist? ----- # # Moltemplate will report these multiple choices by running it this way: # moltemplate.sh system.lt -report-duplicates bytype __ # # It will generate a file named "warning_duplicate_dihedrals.txt" if it was # multiple dihedral choices exist for some of your atoms. The file will be # long, since the same warning will be printed for every copy of each molecule # with ambiguous dihedral. So it's better to do this on a small system.lt file # with only one copy of each molecule type. # # Once you have determined the best @dihedral type to use, create a custom # "Data Dihedrals" section similar to the one in the example above. # Each line should have 6 entries: # # $dihedral:SOME_UNIQUE_NAME @dihedral:BEST_TYPE followed by the four $atoms # # Do this for each interaction you want to override. # (Note: Overriden dihedrals don't appear in the warning_duplicate_dihedrals.txt # file. Moltemplate will stop creating this file once all of the ambiguous # dihedrals have been overriden.) # # # NOTE: # In addition to dihedrals, ambiguity can also happen for bonds, angles, # and impropers. For example, you might also notice a file named # "warning_duplicate_angles.txt". If so, follow the same procedure described # above to choose the best angle type. Then create a custom "Data Angles" # section (similar to the "Data Dihedrals" section above) with 5 columns # on each line ($angle, @angle, and the three $atoms). system.lt000066400000000000000000000033041505070741300344020ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/moltemplate_filesimport "benzene.lt" # <- defines the "Benzene" molecule type. import "benzoic_acid.lt" # <- defines the "BenzoicAcid" molecule type. # Periodic boundary conditions: write_once("Data Boundary") { 0.0 48.00 xlo xhi 0.0 48.00 ylo yhi 0.0 48.00 zlo zhi } # Create 108 "Benzene" molecules and arrange them in a 6x6x3 cubic lattice with # 8.0 Angstrom spacing in the x,y directions and 16 Anstrom spacing along Z. benzenes = new Benzene[6].move(8.0, 0, 0) [6].move(0, 8.0, 0) [3].move(0, 0, 16.0) # Create 108 "BenzoicAcid" molecules and arrange them in a 6x6x3 cubic lattice with # 8.0 Angstrom spacing in the x,y directions and 16 Anstrom spacing along Z. benzoic_acids = new BenzoicAcid[6].move(8.0, 0, 0) [6].move(0, 8.0, 0) [3].move(0, 0, 16.0) # Now shift the positions of all of the BenzoicAcid molecules, # to reduce the chance that they overlap with the Benzene molecules. benzoic_acids[*][*][*].move(4.0, 4.0, 6.0) # Note1: You can use the "new random" command to create mixtures of different # molecule types containing an arbitrary number of molecules arranged on # a periodic lattice. (This works if all molecules have similar size.) # See manual (ch8.9.1): https://moltemplate.org/doc/moltemplate_manual.pdf # Note2: More generally you can use PACKMOL to create mixtures of molecules. # It allows us to omit the coordinates and .move() commands. And you can # specify the number of molecules you want more precisely. See example: # https://github.com/jewettaij/moltemplate/tree/master/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/ moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/run.in.npt000066400000000000000000000041611505070741300310250ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # OPLSAA atom charges are stored in a separate file. # Load that file now: include "system.in.charges" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- minimize 1.0e-4 1.0e-6 100000 400000 # -- simulation protocol -- timestep 1.0 print "---------------------------------------------------------------------------" print "First, use Langevin dynamics to randomize the initial shape of the molecules" print "(This is not really necessary, but it seems to speed up equilibration.)" print "---------------------------------------------------------------------------" # Give each atom a random initial velocity consistent with a system at 300K. velocity all create 300.0 12345 # Run a short simulation using a Langevin thermostat (for improved stability). fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K fix fxnph all nph iso 150.0 150.0 1000.0 # pressure: 150 atm run 2000 unfix fxlan unfix fxnph print "---------------------------------------------------------------------------" print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" print "---------------------------------------------------------------------------" dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz # temperature: 300 K, pressure: 150 atm fix fxnpt all npt temp 300.0 300.0 100.0 iso 150.0 150.0 1000.0 drag 1.0 thermo 100 #thermo_modify flush yes run 100000 write_data system_after_npt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/benzene+benzoic_acid/run.in.nvt000066400000000000000000000031561505070741300310360ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # OPLSAA atom charges are stored in a separate file. # Load that file now: include "system.in.charges" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 2.0 dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 500 #thermo_modify flush yes run 200000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/butane/000077500000000000000000000000001505070741300243125ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/butane/README.md000066400000000000000000000065371505070741300256040ustar00rootroot00000000000000Butane example ============== This example is a simple simulation of many short alkane chains (butane) in a box near the boiling point at atmospheric pressure. The butane molecule in this example (defined in the [butane.lt](moltemplate_files/butane.lt) file) was constructed from monomeric subunits (named "CH2", and "CH3"). #### Images The number of molecules and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ### Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Details The "Butane" molecule, as well as the "CH2", and "CH3" monomers it contains, use the OPLSAA force-field. As with all of the OPLSAA examples, when we define these molecules, we only specify the atom names, bond list, and coordinates. We do not have to list the atom charges, angles, dihedrals, or impropers. The rules for creating atomic charge and angle topology are contained in the ["oplsaa2024.lt"](../../../../moltemplate/force_fields/oplsaa2024.lt) file. To let moltemplate know that you want to use these rules, define your molecules (and molecular subunits) this way: ``` import "oplsaa2024.lt" CH2 inherits OPLSAA { ... } # (see "ch2group.lt") CH3 inherits OPLSAA { ... } # (see "ch3group.lt") Butane inherits OPLSAA { ... } # (see "butane.lt") ``` ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2024.lt"](../../../moltemplate/force_fields/oplsaa2024.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. ### Manual control of bond and angle interactions If necessary, you can customize existing bonds, angles, dihedrals etc. in your molecule (eg. *Butane*), or add new ones (if the force field does not define them). To do this, edit the corresponding LT file (eg. ["butane.lt"](./moltemplate_files/butane.lt)), and add extra sections to that file (eg. *write("Data Bonds")* or *write("Data Angles")*). Then add a list of bonded interactions to these sections (containing lines similar to *"\$bond:c7h5 @bond:CustomType \$atom:c7 \$atom:h5"*). By default, this will override the bond and bonded angular interactions created by the force field. For more details, read the chapter in the moltemplate manual named "Customizing molecule position and topology".) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300324410ustar00rootroot00000000000000 # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/butane/README_run.sh000077500000000000000000000026731505070741300265020ustar00rootroot00000000000000# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and relaxation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh000077500000000000000000000035661505070741300270400ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # --- OPTIONAL: --- # You can also check for missing angle,dihedral params this way: # moltemplate.sh -checkff system.lt # # You can also check for alternative possible OPLSAA parameters this way: # moltemplate.sh system.lt -report-duplicates bytype __ # This will check to make sure that there was no ambiguity in the OPLSAA # force-field parameters. Unfortunately, if you do that, moltemplate # will create a "warning_duplicate_dihedrals.txt" which often contains # more spurious warnings than you could possibly hope to read. Most # OPLSAA molecule builder programs do not warn you about these ambiguities. # Moltemplate does warn you, but in my experience, it's often not worth the # trouble to worry about them. Just use: "moltemplate.sh system.lt" # --- OPTIONAL: --- # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. # Optional: # If any warnings or log files were generated, move them to the parent folder # (so they get noticed). mv -f warning*.txt ../ 2> /dev/null cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt000066400000000000000000000055431505070741300301120ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} pbc box -shiftcenterrel {-0.05 -0.05 -0.05} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/butane/images/000077500000000000000000000000001505070741300255575ustar00rootroot00000000000000after_pressure_equilibration_LR.jpg000066400000000000000000000671331505070741300345710ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/butane/imagesJFIFHHC     C    R=C7/ܾ\bF6-/`qg>Vˬf(w-yz+Ȣ'6?rV3QA6n^r8:j?I2Yf_>n7y=e+EZOT}'U@~k}NyŨ R(ZVt}|,&yj0{ziӸ6/W.e,oaG .|[BT\-wYU/W7ީ³dϚ73>{H*RǝƬظC:J[S=sks|E2=Lf:2eғK^ezt4+Dd{o3{˯`YY2N sYz#Wnyu"tp]:x}<0y[=^nWLg_ôÒ[.fӾow\!h8ql[~$| 4nϟVׯO\E #;rA?U̷v8k -mxn%i'{h\mȺKʺ |ncTmI?3߰RD>6>5}>ǿ]"I'uR{bIZoR[- !"$1#03@P`7p& oOmG\ m;c ?/޴Qsg`DL5ޅY1,.v%bۗjkjP&-$(SFYٰH;gMZU3A\&A_e ~ȶ4L >ŕճ9Z 4Fձ#k,YΔ֥m2 }++e)`6u\1ՕZ}ڧ%;iy5u/?f/]2kk(AvjWUjVp0M9 ֠jjĉb3Dk)L@jb`"Zc}2JT^j@CviUJgplЖݱ!JK U)׃YX A.|aUlb|Y-h+kwX\R|z &'p6R .}6 cQz)۔@S.0ѰZL&*3V~r*)"ДKsS!Zb;D-~Y82fg[V7-UUlJfV"r $]`8Dpޣը}^Q\ejQ7!uk7<αh JN]Ф%`L>"GX_VUs)9r⇞F$^}lbm̾^r-T?I9r%l:5KV_+!h+ jBdwV͙S]Z[_\ج _OuO;`fUƣ2rSYh‹Rp[b $a0B|RfZŝp鼥ڿԙ{sgBAS2Sq2d6Wh}A*@y2a;03L+ۀa)p[̐kU!xQ2uZln\N h6S3ٚSW,iI:|+&\2K ¸BW+5hZ(: _-lc?>3''aVE,[[ 2w$PNDqDEG4 9ؐZ掄K'$&e%^BFp\hmqqZ>>}>}%&qؘlʳ}ȼЭU*I@"@ދT҅\ٔ9o@D^cd ɘ1I?{\lϕ8$ Hbk\|A^#ZOOᳰu353E&UKaiVqʋ2U 8'W=wpDpd̫m*#.S B",H*v$&SF]υș~؏udž7PBk]P! 2p2;J I%IDޘfB跸&9g՟4ulYL\sVY.hl L"xO&8SICkUn4_|is-L;[JD`u@:Ԅ9*nUr ] C]mȴZpsΆ&xզ4.<$]yYppޚfQbI=*4'DZy3or&Q3ma|Ci1=% wF'RRQvĢ/tȤGO8ld@ZpF|-R('q}c/އպSvP)1* u'nU[5ְI[ܑ5LZ8֟u-󝓄a5M).u(MN)'4 u*jFh)qB$:5 ΊSE %V֜ԜTMmS9ʣP0!AbeIm!٢V$=>{ _ÿk;N=]p.`FL96R-HLl#ЀDBcCӝUZ'4X'ei0o <ưl\uI9dL»͖EަD*Ɍi̬n\f' 2E2cggpMh~ݵlTt\Jn1`˄ TT1pSYiM-!PM֜uiV} &:fwsBaY0nr5]FQђ)&U[KH2PǫZFk4Қ@h:wdn4Z5o56ٮ5ɰ(9&S6mU ?zGd_J.(|?M-&#le %zDB%5 qMv4sBo4@6%GBnnZ{=,w67pϘv~.6ɺpq7Mi@jTS]w"&AlD,*aslAdaP޴0t;g/hx{߲h1S'jS(l恃+Cf$Uh+ ;"3 C@TW ltyV.v_8NM'gW3iEFX}.Ee^Q6li t]k 2CdCLFX5>2+ʺo!༣7Z-a\=)Hp aXzV@ih̯h{?Ȯ;A?r{_4n-ݡa㲇Nɫ+Oߞ򾍡?ĭc3l2?IK !"1AQa#2q B3R$br5c04d@CPS`?E{f5r"e"7/}Ud$kkp4sTVYTE`4t6DXxSN:x Jk$kW!+f@(߹VOzwݫ܎3C[dF Ԥ R^2LqQC 1OfV]GYF#YQWT3e~T6Ƽ 4\3asc,Rt㛿gX)/  yqk;$yUE"1퇼|֘KqПZr &sʲEFqa%\|/!7͹4䙄nwI1}>[UU4f yYUI506; Behw$uRMw*_c͂'sU$PǼ8^gH\Ze)s.i3tr4m$m4Yf57dw^':0q^7^H瞟ڒ,OUY&ŕ4#Lj&B< MD$Zx<*±cooG%iM`&6GZBO q <)I <{0ڊ-~Wj2$W dPJjMJ؎ kviv)zU 21#`H@=;UMbPh:u.2'}RIsöw +}!t\ j !0[օRN9c adswa{q4%f@튑ԓy}f_F͏վ?# #Ȏ;cdk{,hhZm 3t,8~: 2({+gcխ8 'zv,Ǣ)j{I-} HeY#*VNB9w])}ib2glU\L;C Sb.#6-7jt[y.}t\q%*&00+[~S5sF /]ȑcsU)puf%ˏ:Dkxy({QWNzIZxʪ?۵(ωQ:j*, /$⃡?Ʈ% 4 _?ݸØw;`)J~N=Ҽo䗋#8S.db t\Dx"<|ަXTRΣ-(yW[ydCpi xQ8SFZũm ޓ6cRNv.*kXn.F PUN I7ݿҦwҒ#5*fHFϿ\SKes3RCTpv]1(F A£#1̙~])lSLI3m<"Cn%Hn.&O(N5)Cx\24z:KY")0g '=E901l yx 륓onbI ʃYMR1[]!zL)6˳;wm!g t m cu!k}&'{d~9d qV%%P;R5i|VoPL}h$ן#}QqRUMlNS eAPuM<~Xp#\Ve24Kz7,J}ve5X@|9v ër㙱 !~u5۲,V6mVEK?BU-3I͖[ʼnҌ#j ; ガd'OCD2 pd,1ND\odqdBv||Vy7s>﨤g}jY>`0~ƕʯ#Π0 21IQ&e* G?DU|ޯDw$X x2~cǝ\m;]LƇٝw;t$r#'ݩ=+Ucqqfѩ;H޻U5Y/'}=icIAx8,,TcGu.&D@rj?2ȷ(=?J (JDhǟzvLHF8A\w'uO}#^Θ2|rnJh) ^돕]`І)#5+jOsI \ޘ pVϕMR1Op`I3]mHG0l{6s54{A\p \/' qR_G"Iˆ pO#Z5)wb36PCjc,~.5)ݤdF!y&fUv'\K,Je8f8 ˍtzîc u#A'֖+6l _zmFu󥇉Hpri 98gs>޵k2ț(g ?OMŀGJϥBHs5=]X 1H»VsgGP^6Wt>n.FG*fې@ M6KaPҡXrF$E8=tR(㶓Qs$B<,u~T qP!q~t ys8ȯYV㗆ȫ$\p<-KybG1ٶ<齥0eltl׉]ľ`Ji/>Ɲ ^6q Yx0{'ϡZ%;TBIyuE9cs Vf\K3lך_ii#|r*HᴎONpŧ?MvhGT>ּI֥We-2As፽mO4 [V$IVX}QQY-LđRaW=iTx)#N88fRy[,k#r$Tݍ,j=ܴGRUYoGY[|eWAʵijQbI qM"6NTn<q@\{Ih>I7\[#Ep|sڙY[Rٕ\w.2{EF{oΐG{}nB>Q%ԼGS|z4Qҹ|jZ XU[\_lў܅zoI,|KFJMr$+h΅IT#[+s[Yo}[?׈Ms)VN?Gm[|;Bi% ?O+!1AQaq 0@P`?!]ծ",|a \ Je 1$Vt7F'#]_H$Mɨ@/O FGB 'bv&,t8L2zˋGq!Q"f= 9)2 ᲜX$pZ;O`\ D`>zigu0Y(tn0vʎ\RdP0ʫh}]o%q^ f0xQɴq4x,H-*Y92f)MI~.G)qb Yԁ} g‹u -B_aT, Br#q=ic*$ZBʲ'"8{sC߫E׌} RE0Wƪ)9:D50$+8ʳ<(LHd"; ^ALHw 6_)(ҹN'!Ĉec%&SN2ŀ&`YN rI׍,Y7CGAAkbdKU`C$hwX8sNrA3k{Z& k5z椹57QEֲW-0-S9(LLL?m&#uR;qWF:nkJŰ;&1r$I?`XnZZH(ﬨKM$TߜliUX-!NpY{] mʋ2t-V`5>(I&Qd)6u'dWZJ^&b| Y5!+s6Z OsDDt%ªJwKǘhjpW"yBBkj[bÊAO/FHz1h@@JoCïYF=Nq*V*#uEh3)f8fFFI뼒"M"qeFy>:ut4 3ʡla5 ?4lL#?*'`^> _85r.F^Mp^n@F[0`֧xcZ 9sl鏣b."/X l4w Cp'Q"! y[Y3XZ>]^ `qyDo 1Z0ck Ca"Ӱ[ u$  JJ(IH԰lM^MhχԳ_A/Bgs),rŁdr0[ Y?Y:('-ȒR&^2GfxÃ9xx|璹cZ0k>Kqc6ZrF$a2BXj^2ݢ]KRnK{)&Dz1gL/,>YD@F٢>3I-pY]yP$ b+4MȈ^xN#u:dN/S4j83ScLv-~}X46~KF_D nK!f_8TNO@tZ;%?+*tik( 4f/2#|cY t̪,Zp,WGcE/32897R߷ 0hf̜91}?'1-Z;8&`[g A#i7+Y+ufh4i x)[3v &8bCB<!7XO>CYE#%!B2P).r" I|H慏E"oR⧍6C,W?y?)-Oa&ZB$E kc)! b{ޠK& K8;00#?~Kn#婞:8hcGRguq\'CF`s'OYx2 EwˏTΕ&eٞxo SFOo3!) 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In this example, we can do better # by overriding one of the dihedral interactions which was chosen by default. # # ---- OPTIONAL: Customize the dihedrals ---- # # The default type choice for dihedrals is: # "@dihedral:CT_CT_CT_CT__1", which is a generic dihedral for alkane carbons # However we can improve the simulation accuracy by selecting this version: # "@dihedral:CT_CT_CT_CT__2" which is specific to butane (and is more stiff). write("Data Dihedrals") { $dihedral:c1_c2_c3_c4 @dihedral:CT_CT_CT_CT__2 $atom:monomer1/c $atom:monomer2/c $atom:monomer3/c $atom:monomer4/c } # NOTE: If you remove or comment out the write("Data Dihedrals") section above # the simulation will still run, but with suboptimal dihedral parameters. } # Butane # HOW TO TELL IF YOU NEED A CUSTOM "Data Dihedrals" section: # # The "oplsaa2024.lt" file contains lists of many types of interactions. # This "oplsaa2024.lt" file is too long to browse through all these interactions # to see which best apply to your molecule. # # Instead, you can ask moltemplate to warn you if it encountered any ambiguity # in the best dihedral type to use, by running it this way: # # moltemplate.sh system.lt -report-duplicates bytype __ # # It will generate a file named "warning_duplicate_dihedrals.txt" if it was # unsure what the best choice was. The file will be long, since the same # warning will be printed for every copy of each molecule with ambiguous # dihedral. So it's better to do this on a small system.lt file with only # one copy of each molecule type. # # Open up the "warning_duplicate_dihedrals.txt". It will list out the possible # choices (such as "@dihedral:CT_CT_CT_CT__1", "@dihedral:CT_CT_CT_CT__2"). # # Open up the "oplsaa2024.lt" file and search for these interactions. # "oplsaa2024.lt" usually has a comment next to each choice explaining when # to use it (eg. "@dihedral:CT_CT_CT_CT__2 ... # butane only OPLS/2020"). # Choose best the dihedral type for your molecule ("@dihedral:CT_CT_CT_CT__2") # # Once you have determined the best @dihedral type to use, create a custom # "Data Dihedrals" section similar to the one in the example above. # Each line should have 6 entries: # # $dihedral:SOME_UNIQUE_NAME @dihedral:BEST_TYPE followed by the four $atoms # # Do this for each interaction you want to override. # (Note: Overriden dihedrals don't appear in the warning_duplicate_dihedrals.txt # file. So when all ambiguous dihedrals have been overriden, this file will # go away.) # # # NOTE: # In addition to dihedrals, ambiguity can also happen for bonds, angles, # and impropers. For example, you might also notice a file named # "warning_duplicate_angles.txt". If so, follow the same procedure described # above to choose the best angle type. Then create a custom "Data Angles" # section (similar to the "Data Dihedrals" section above) with 5 columns # on each line ($angle, @angle, and the three $atoms). #### (scratchwork calculations for the horizontal distance between carbons) #### # Lcc = 1.5350 # length of the C-C bond (Sp3) # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch2.lt000066400000000000000000000043031505070741300310340ustar00rootroot00000000000000# This file contains a definition for the "CH2" molecular subunit. import "oplsaa2024.lt" # The "oplsaa2024.lt" file defines these atom types: # @atom:54 "C - CT | n-CH3 C: alkane" # @atom:57 "C - CT | CH2 C: alkanes" # @atom:60 "H - HC | H: alkanes" # The "oplsaa2024.lt" file is at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # (If you want to customize this file, download it and copy it to this folder.) CH2 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:57 0.0 0.000000 0.000000 0.000000 $atom:h1 $mol:... @atom:60 0.0 0.000000 0.631044 0.892431 $atom:h2 $mol:... @atom:60 0.0 0.000000 0.631044 -0.892431 } write('Data Bond List') { $bond:ch1 $atom:c $atom:h1 $bond:ch2 $atom:c $atom:h2 } } # CH2 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH2.move(0,0.4431163,0) # ---- NOTES: ---- # # In this example, atomic charges are generated by atom type (according to the # rules in oplsaa2024.lt), and can be omitted. Just leave them as "0.00" for now. # # The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. # ######### (scratchwork calculations for the atomic coordinates) ######### # # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/ch3.lt000066400000000000000000000044551505070741300310450ustar00rootroot00000000000000# This file contains a definition for the "CH3" molecular subunit. import "oplsaa2024.lt" # The "oplsaa2024.lt" file defines these atom types: # @atom:54 "C - CT | n-CH3 C: alkane" # @atom:57 "C - CT | CH2 C: alkanes" # @atom:60 "H - HC | H: alkanes" # The "oplsaa2024.lt" file is at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # (If you want to customize this file, download it and copy it to this folder.) CH3 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:54 0.0 0.000000 0.000000 0.000000 $atom:h1 $mol:... @atom:60 0.0 0.000000 0.631044 0.892431 $atom:h2 $mol:... @atom:60 0.0 0.000000 0.631044 -0.892431 $atom:h3 $mol:... @atom:60 0.0 -0.892431 -0.631044 0.000000 } write('Data Bond List') { $bond:ch1 $atom:c $atom:h1 $bond:ch2 $atom:c $atom:h2 $bond:ch3 $atom:c $atom:h3 } } # CH3 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH3.move(0,0.4431163,0) # ---- NOTES: ---- # # In this example, atomic charges are generated by atom type (according to the # rules in oplsaa2024.lt), and can be omitted. Just leave them as "0.00" for now. # # The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. # ######### (scratchwork calculations for the atomic coordinates) ######### # # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/butane/moltemplate_files/system.lt000066400000000000000000000013031505070741300317010ustar00rootroot00000000000000 import "butane.lt" # <- defines the "Butane" molecule type. # Periodic boundary conditions: write_once("Data Boundary") { 0.0 62.4 xlo xhi 0.0 62.4 ylo yhi 0.0 62.4 zlo zhi } # Generate an array of 864 = 12 x 12 x 6 Butane molecules # which (more or less) uniformly fills the simulation box: molecules = new Butane [12].move(0, 0, 5.2) [12].move(0, 5.2, 0) [6].move(10.4, 0, 0) # NOTE: The spacing between molecules is large. There should be extra room to # move during the initial stages of equilibration. However, you will have to # run the simulation at NPT conditions later to compress the system to a # more realistic density. moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/butane/run.in.npt000066400000000000000000000070601505070741300262510ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # ------------------------------- Run Section ------------------------------- # To avoid explosions, I have a 4-step equilibraion process (expand, minimize, # reorient, compress). The system (as defined in the "system.data" file) # is already expanded. That means there are 3 steps left: dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal epair ebond eangle edihed press vol thermo 50 thermo_modify norm yes # -- Equilibration: part 1: initial minimization -- # Note: In general, it's always a good idea to minimize the system at first. minimize 1.0e-5 1.0e-7 100000 400000 undump dumpeq1 write_data system_after_eq1_min.data # -- Equilibration part 2: reorienting the molecules (NVT) -- timestep 1.0 dump dumpeq2 all custom 500 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz # Give each atom a random initial velocity consistent with a system at 900.0K. velocity all create 900.0 12345 # Run the system at high temperature (at constant volume) to reorient the # the molecules (which would otherwise be pointing in the same direction). # To speed it up, I randomize the atomic positions for a few thousand steps # using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). # (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) fix fxlan all langevin 900.0 900.0 120 48279 fix fxnve all nve run 4000 unfix fxlan unfix fxnve # Now continue the simulation at high temperature using fix nvt (Nose-Hoover). fix fxnvt all nvt temp 900.0 900.0 100.0 run 10000 undump dumpeq2 write_data system_after_eq2_reorient.data unfix fxnvt # -- equilibration part 3: Equilibrating the density (NPT) -- # Originally, the simulation box (in "system.data" and "system.lt") was # unrealistically large. The spacing between the molecules was large also. # I did this to enable the molecules to move freely and reorient themselves. # After doing that, we should run the simulation under NPT conditions to # allow the simulation box to contract to it's natural size. # To help it collapse, we begin the simulation at a relatively high pressure # Later on, we will slowly decrease it to 1 bar. # First cool the system. (Do this at high pressure to avoid bubble formation.) dump dumpeq3 all custom 500 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0 timestep 1.0 run 20000 # At the very end of the previous simulation, the temperature dropped below # the boiling point. Run the simulation for longer at these conditions to # give it a chance for the vapor -> liquid transition to complete. # We will also slowly decrease the pressure to 1 bar. unfix fxnpt fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 timestep 1.0 run 100000 write_data system_after_eq3_npt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt000066400000000000000000000031351505070741300262560ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data system_after_eq3_npt.data # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- # Give each atom a random initial velocity consistent with a system at 260.0K. velocity all create 260.0 12345 timestep 1.0 dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 260.0 260.0 500.0 tchain 1 thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 100 thermo_modify norm yes run 50000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene/000077500000000000000000000000001505070741300262735ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.md000066400000000000000000000042501505070741300275530ustar00rootroot00000000000000Ethylene, Benzene mixture ============== A mixture of two small organic molecules using the *OPLSAA* force field. In this example, the ethylene molecules were initially arranged in a rectangular lattice. The benzene molecules were also arranged in a lattice, and were shifted to avoid overlap with the ethylene molecules. *(Alternatively, you can create a single lattice and specify the number of ethelene and benzene molecules you want in it using moltemplate's "new random([],[])" command, which is explained in [the manual](https://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1). This gives you more control over the concentration of each ingredient. You can also use PACKMOL to create random mixtures of molecules.)* #### Images The number of molecules, positions, and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ## Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2024.lt"](../../../moltemplate/force_fields/oplsaa2024.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300343430ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_run.sh000077500000000000000000000026731505070741300304630ustar00rootroot00000000000000# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_setup.sh000077500000000000000000000035511505070741300310130ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # --- OPTIONAL: --- # You can also check for missing angle,dihedral params this way: # moltemplate.sh -checkff system.lt # # You can also check for alternative possible OPLSAA parameters this way: # moltemplate.sh system.lt -report-duplicates bytype __ # This will check to make sure that there was no ambiguity in the OPLSAA # force-field parameters. Unfortunately, if you do that, moltemplate # will create a "warning_duplicate_dihedrals.txt" which often contains # more spurious warnings than you could possibly hope to read. Most # OPLSAA molecule builder programs do not warn you about these ambiguities. # Moltemplate does warn you, but in my experience, it's often not worth the # trouble to worry about them. Just use: "moltemplate.sh system.lt" # --- OPTIONAL: --- # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. # Optional: # If any warnings were generated, move them to the parent folder # (so they get noticed). mv -f warning*.txt ../ 2> /dev/null cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt000066400000000000000000000055561505070741300320770ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} pbc box -shiftcenterrel {-0.05 -0.05 -0.05} -width 0.5 Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/000077500000000000000000000000001505070741300275405ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/benzene.jpg000066400000000000000000000352701505070741300316770ustar00rootroot00000000000000JFIFHHC     C    _yK,+#GB+r^gm@|Ƕ®Lb {_=uX6Wmϧ۰NSy{5X~ܖsUO^\ެZ^.Mڽͱ\W;J:Z+Ju/gU8fo8_ {l~\ӋdyW.])ȥlbJ e6WDb~a f$jػn`_Ϗ9l2Ė> y#D3~T 5ֺ\^1:ն17Kà񇆘/sg^ozȫ0vgkQ8Si=gf~fdYb&RY3 ߁n~U汄͸^{F )WnL.~Y4}MEgcF;ukp%˼k'R˄ 3͒0¿o}'W0~y6@ي^kskJ[v%)F5Yct񼳟L<6{ru3WR<4JnQֿIKs)?[mΖЫO1xƖk}\!3;Gc4FfmLg,Igٍ鞗w99F\ʜUr]UzmjO"x[V{4_t˼o˅yxG]~͟7g jzx[è#rZ5VsKQ< q f/qwkO/NvjnoVq[=9%kn=cگ7ϚVs1~5\3\+A & n]+:0?=Z|c#xı^fWxηLW{poWsxV:t=5G= 1h]Ǒ<)gb׏=-kgsbV>Ncy=tJ}nvנ쾯NJ@? 1uyZ9ǩdy;h)sOt`'r|cGxPJݞFSs'R99AoC}>CWxVN0̖vsz :ܝX5ՙmgv-̔O[#stN^NS+ 0!"1@#o-k1Rn󒺨<JNo Ʋ$nȧ蕌-Ų˵Wv=4&>NMInMte-t;{h4,_>*kZdЫesLnj#րi94ӧs3%wBuXFb}Pmާ KFڲzc䚶raSoRZ;d19j}Mo+9N۽D6YQq]8v>~eqRI9 uћOE)鰧r-ٽjAyl`- P-.R-:+ɎMclO~Th. آ/pY'Rx\vmRJ+a2lɳf򝹻7=vlပ$rLWl'<زӬz8봗6lQ:#ܛ8m6Z9VV7#٣q6(h s%Em5'nVq\ ;Cd*:mɲ}KJ'֩uPwKna=b"NlI^GFþ1qY;6V);YyQ>tx춚y-ja* Nb[6Գ3N|؍R?U*:Ӭ9m{Hu4kji?KڙSHJj1aL3SjTgit庻TشJRdEX:k2C~hc}0~EBPM"9Rf/]xwuZIZOMbgI cy/f ,nEy{k92U]hA;2'z?PMeѳf͜>Y nh+jw U, Ս^q.mKr!4w2>DJO[U疓m dg+;36ZO6ߨI1DAH'e^`u!- 0'^^ҜeijlOCbK}+98 hMb) rǍjqӢu(h"Kpۏ-/jS/'#{QC&e T*J+썏`QO[I0b\WʌHae \XA iSk/ʷ\I(nU&MȘ;eQJSxN7qUhU[lY?hϹCh;O2 !01"@AQa#Bq2R?]6)k$7/?‹Ac)2K-`6f;%TՐU<_\Q so#*Q'vD+(^D~ZzW'l՘&w宺qYPj^W49*GJ(*e~heQ:_0E]SEW=*:yg~X& g4۟o@߅c6hpUX,jI@N-;?lE p+$nW.Y Mhcl=y]зE_[z6 %۩tJW(}.<uL1UTwX}')Z>h= \j'X@(:XldFxRbq7M Nћ%3TpVVrFﭧV#!ulCҚy) [+D,*k.j<ڶOī"TAcX)5dA"jQbsUeA {w. d0웆p!B,ujš`ddT{sI@-;K5H˳>Y[k ƷiZum%ހjIK]$xAS?gyz_ Q* ԼAToJ>S¥Ġz+oYlaw*YoG ÚRu$f):gyj63HuyWT[8+&wMm4>Yu4bD ^W&\R2'YSZsYj#$anZvGKNgCvVx4ŖV?/$4`HHhHуG D(M\ 6&_)(G,mmHl%$;#Gp߻[E j5p dPlKx|s[L"NMLS/4C,U}6N=B }F>HOV 1o,%K hثSe/04S,vA~Ǩ'ioBZU7e~HeU>މG"/,Įj)"L0`KfEϨY2]0$G0`Hڡ^ ]F 1 %1[jɡ0$AzL0$i^=']|e迲$Mӄ;_茞M55Y.U׏Hq0`Hx6MVe[juh#Cwf)(G,lfҺ9b%ZZ<í~!E.)މ#Q>Jת0%o?Wnp""EN8esiH$&+frchM->,uc0`DtrC]\ ?86\{o%%Js1! $`<95 *F֌)DGYh5YVzc=Sc!%8{ܩIͷ"4+&F1ߧk -x{fDk>0` }l1fL4Ⱦrt| >Ť꺫Ne 8dO%̳:yYŔړDVMݴ_I<ͪiVZAޭT--Gy1Th- UƖCJQ-hp+K"Y|c!6U0ͧ/u5{˝[=ӢՔeS £jR}{4/M)F"/ϵ3dОםvFiyX5AjܴnT+` Ob㍮) Zr&l)l>.bVa+c˄z^?h"dD6zמW7+%)EL:#U!\տI`Mɼ֞UNW}n}G~~#0Ӧ(E̒98m͔*" KQz1yG/J^#xоVLܻ${C5~Ր>KhUݖ'I:+LaCEL]Tke)#""_]yX w Ymi]uT)>1qPtpTc.ieƾl;)Ek*:q҅8w]^Ls>dzmQyŘ~ۛ 4a&+/, 3(#l50cU6&yR׼}RNE*& ٌپI(/xwWF}Q qVhAR!/elKv{O$T* uo emEhRxe/{G8%0toRicY-W> F':pmu)~SYʹJ57EӾiBrTjIݓV$꣇y,iYAJ'`&qfǗq6R;q3I =*S%pP"_iXse›7A 0$9Y.ԩY&ZU˾.jKҸ2ڗ?(|oHO{X>e.'}7w&]*:-28(7F:1y]eJH&ϼ&:+pg,3Fg'ًpӆ.6!wX|Qzv'PaN_'SѯD5-1K̬.oEBA4 ('F1bYa k\.3qcӪ]4oM N*E^#_?qThf<#T=V3]N$" A`{)BXa!7P-2\mZ*8By>%qG['Yw_r)RdhP'_?lZ.]f]|?oZJy[( rDe_f8MbHNĝVsn <Og('$SD}ˉ&+X2sմ4-d'h3UR׺1Ma"RTĸUU)98| k(y W:mҫ#aVT0fڙ]j5Β2qNFq5NRLG̻.Pes]e,+-dm=.~ȴE m>YcFЌ!ֵgW0D]x1ʼQ~cMPֻק44chXg Q9 *"hjq;w{.JT(3ТФi8tJv\J&ϣaǷ&m"]+7sO0lg3(#"&98߼_`ݥw(vrbY[ `=@}`) "lAɇlex.MsJ)J?NT%A9ͻ(rrAٷ*]5l6L^HRF(3o٪.^|bO+vw{\B7exG}S3_q8NQIa }䲧[6c9f[ kӶEzDYu&He#1L(L;JؓR3+EQCoaiG08cY-N /wQ,q<Jv;԰+V&eDR*"8ϩ_Jk,: /kIV"? vՔ{{}ח?C]%u iFFY5~{n-乞/$Vnmcz3qܲZ*9>TQѷ`;dLcyJkXв1*?D#J<5/a`wj6VzO/<5EF-0{ fϯJՇrtd`s^Xu49\Թ kwͣ#Zλ0̥PASw bA~yHXY֘YUc=o-opH`ڱw2F5&9er톄|zLܹUjëZ_6; }!_XFkv3`<XXn2xDࠗ;ڎksսOe |ȫSqSez%pPd8њk\lIZiSs8VXLJycC$TSɈb1IfJMOH*U'/~cb8g5yU w׊A AA %H-y@@iC`OP23`KZoc6N26=={ͫXYe\A;H012Q(`yHWגc0ˆu3K(_021Qjmpx0 _ >®ьSu.qtdZ4iAIE^\nuTGaURРʹZ۔Szr7p>=YO%!(C+$ŕny ௩j(v$-h 7Xy逬 JRd|^DnWPgt;ZT'<ikD1q G5pMI[ jݠL\efM"kg@H^^@;f %)%}걼OgU4?૆_ Fy -m6O\Vt6< pjC ,jez)&`q+xLRcN1˞U{TWWv{TǡA+SY>!>͆ui9 v@sz6b=gbZqT0. 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"bLA!Џqhmº<Ɛ9]3Yh{5/5p KCVD21-<&Y@U<G ӄ%@~s)'z{@/DŽݎX Ap*J \r# R&dDd2^aTr"T_³߉'Ȓ I /{Xv*!ރ#moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/plus.svg000066400000000000000000000036001505070741300312430ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene/images/rightarrow.svg000066400000000000000000000036041505070741300324540ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/000077500000000000000000000000001505070741300320005ustar00rootroot00000000000000benzene.lt000066400000000000000000000042721505070741300337150ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_filesimport "oplsaa2024.lt" # The "oplsaa2024.lt" file defines these atom types: # @atom:145 "C - CA | Benzene C" # @atom:146 "H - HA | Benzene H" # The "oplsaa2024.lt" file is located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # If you want to customize oplsaa2024.lt, download it and copy it to this folder. Benzene inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z write("Data Atoms") { $atom:c1 $mol @atom:145 0.00 -0.739 1.189 -0.00733 $atom:c2 $mol @atom:145 0.00 0.614 1.208 0.35167 $atom:c3 $mol @atom:145 0.00 1.353 0.019 0.35867 $atom:c4 $mol @atom:145 0.00 0.739 -1.189 0.00667 $atom:c5 $mol @atom:145 0.00 -0.614 -1.208 -0.35133 $atom:c6 $mol @atom:145 0.00 -1.353 -0.019 -0.35833 $atom:h1 $mol @atom:146 0.00 -1.309 2.106 -0.01233 $atom:h2 $mol @atom:146 0.00 1.088 2.14 0.62267 $atom:h3 $mol @atom:146 0.00 2.397 0.034 0.63467 $atom:h4 $mol @atom:146 0.00 1.309 -2.106 0.01267 $atom:h5 $mol @atom:146 0.00 -1.088 -2.14 -0.62233 $atom:h6 $mol @atom:146 0.00 -2.397 -0.034 -0.63533 } # Note: You don't have to specify the charge in this example because we are # using the OPLSAA force-field which assigns charge according to # atom-type. Just leave these numbers as 0.00 for now. # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). # If we put "$mol" there, moltemplate will generate this integer for you # A list of the bonds in the molecule: # BondID AtomID1 AtomID2 write("Data Bond List") { $bond:c12 $atom:c1 $atom:c2 $bond:c23 $atom:c2 $atom:c3 $bond:c34 $atom:c3 $atom:c4 $bond:c45 $atom:c4 $atom:c5 $bond:c56 $atom:c5 $atom:c6 $bond:c61 $atom:c6 $atom:c1 $bond:c1h1 $atom:c1 $atom:h1 $bond:c2h2 $atom:c2 $atom:h2 $bond:c3h3 $atom:c3 $atom:h3 $bond:c4h4 $atom:c4 $atom:h4 $bond:c5h5 $atom:c5 $atom:h5 $bond:c6h6 $atom:c6 $atom:h6 } # In the "Data Bond List" section we don't have to specify the bond type. # The bond-type will be determined by the atom type (according to "oplsaa2024.lt") } # Benzene ethylene.lt000066400000000000000000000031541505070741300341020ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_filesimport "oplsaa2024.lt" # The "oplsaa2024.lt" file defines these atom types: # @atom:143 "C - CM | alkene C (H2-C=)" # @atom:144 "H - HC | alkene H (H-C=)" # The "oplsaa2024.lt" file is located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # If you want to customize oplsaa2024.lt, download it and copy it to this folder. Ethylene inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z write('Data Atoms') { $atom:c1 $mol @atom:143 0.0 -0.6695 0.00000 0.0 $atom:c2 $mol @atom:143 0.0 0.6695 0.00000 0.0 $atom:h11 $mol @atom:144 0.0 -1.23422 -0.85446 0.0 $atom:h12 $mol @atom:144 0.0 -1.23422 0.85446 0.0 $atom:h21 $mol @atom:144 0.0 1.23422 -0.85446 0.0 $atom:h22 $mol @atom:144 0.0 1.23422 0.85446 0.0 } # Note: You don't have to specify the charge in this example because we are # using the OPLSAA force-field which assigns charge according to # atom-type. Just leave these numbers as 0.00 for now. # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). # If we put "$mol" there, moltemplate will generate this integer for you # A list of the bonds in the molecule: # BondID AtomID1 AtomID2 write('Data Bond List') { $bond:c12 $atom:c1 $atom:c2 $bond:c1h1 $atom:c1 $atom:h11 $bond:c1h2 $atom:c1 $atom:h12 $bond:c2h1 $atom:c2 $atom:h21 $bond:c2h2 $atom:c2 $atom:h22 } # In the "Data Bond List" section we don't have to specify the bond type. # The bond-type will be determined by the atom type (according to "oplsaa2024.lt") } # Ethylene moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene/moltemplate_files/system.lt000066400000000000000000000031451505070741300336700ustar00rootroot00000000000000import "ethylene.lt" # <- defines the "Ethylene" molecule type. import "benzene.lt" # <- defines the "Benzene" molecule type. # Periodic boundary conditions: write_once("Data Boundary") { 0.0 48.00 xlo xhi 0.0 48.00 ylo yhi 0.0 48.00 zlo zhi } # Create 216 "Ethylene" molecules and arrange them in a 6x6x6 cubic lattice # with 8.0 Angstrom spacing. ethylenes = new Ethylene[6].move(8.0, 0, 0) [6].move(0, 8.0, 0) [6].move(0, 0, 8.0) # Create 108 "Benzene" molecules and arrange them in a 6x6x3 cubic lattice with # 8.0 Angstrom spacing in the x,y directions and 16 Anstrom spacing along Z. benzenes = new Benzene[6].move(8.0, 0, 0) [6].move(0, 8.0, 0) [3].move(0, 0, 16.0) # Now shift the positions of all of the benzene molecules, # to reduce the chance that they overlap with the ethylene molecules. benzenes[*][*][*].move(4.0, 4.0, 4.0) # Note1: You can use the "new random" command to create mixtures of different # molecule types containing an arbitrary number of molecules arranged on # a periodic lattice. (This works if all molecules have similar size.) # See manual (ch8.9.1): https://moltemplate.org/doc/moltemplate_manual.pdf # Note2: More generally you can use PACKMOL to create mixtures of molecules. # It allows us to omit the coordinates and .move() commands. And you can # specify the number of molecules you want more precisely. See example: # https://github.com/jewettaij/moltemplate/tree/master/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/ moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.npt000066400000000000000000000041611505070741300302310ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # OPLSAA atom charges are stored in a separate file. # Load that file now: include "system.in.charges" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- minimize 1.0e-4 1.0e-6 100000 400000 # -- simulation protocol -- timestep 1.0 print "---------------------------------------------------------------------------" print "First, use Langevin dynamics to randomize the initial shape of the molecules" print "(This is not really necessary, but it seems to speed up equilibration.)" print "---------------------------------------------------------------------------" # Give each atom a random initial velocity consistent with a system at 300K. velocity all create 300.0 12345 # Run a short simulation using a Langevin thermostat (for improved stability). fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K fix fxnph all nph iso 150.0 150.0 1000.0 # pressure: 150 atm run 2000 unfix fxlan unfix fxnph print "---------------------------------------------------------------------------" print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" print "---------------------------------------------------------------------------" dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz # temperature: 300 K, pressure: 150 atm fix fxnpt all npt temp 300.0 300.0 100.0 iso 150.0 150.0 1000.0 drag 1.0 thermo 100 #thermo_modify flush yes run 100000 write_data system_after_npt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene/run.in.nvt000066400000000000000000000031561505070741300302420ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # OPLSAA atom charges are stored in a separate file. # Load that file now: include "system.in.charges" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 2.0 dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 500 #thermo_modify flush yes run 200000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/000077500000000000000000000000001505070741300274415ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README.md000066400000000000000000000044301505070741300307210ustar00rootroot00000000000000Ethylene, Benzene mixture using PACKMOL ============== This example also shows how to use moltemplate in together with PACKMOL to create mixture of two small organic molecules using the *OPLSAA* force field. [PACKMOL](http://m3g.iqm.unicamp.br/packmol/home.shtml) was used to generate the initial coordinates of the system. PACKMOL is a useful program for generating atomic coordinates. In this example, moltemplate.sh is only used to create the topology, force-field and charges, and PACKMOL generates the coordinates, which moltemplate reads (in "step 1"). Moltemplate can also be used for generating atomic coordinates, especially for mixing many small molecules together. However I wanted to demonstrate how to combine PACKMOL with moltemplate.sh. In some other scenarios, such as protein solvation, PACKMOL does a much better job than moltemplate. #### Images The simulation size and number of ethylene and benzene is specified in the [mix_ethylene+benzene.inp](./packmol_files/mix_ethylene+benzene.inp) and [system.lt](./moltemplate_files/system.lt) files. (The numbers in these files must agree.) The simulation contitions can be controlled by editing the [run.in.npt](run.in.npt) file. ## Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2024.lt"](../../../moltemplate/force_fields/oplsaa2024.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300355110ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_run.sh000077500000000000000000000026731505070741300316310ustar00rootroot00000000000000# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/README_setup.sh000077500000000000000000000040071505070741300321560ustar00rootroot00000000000000 # Create the coordinates of the atoms using PACKMOL cd packmol_files packmol < mix_ethylene+benzene.inp mv -f system.xyz ../moltemplate_files/ cd .. # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # --- OPTIONAL: --- # You can also check for missing angle,dihedral params this way: # moltemplate.sh -checkff system.lt # # You can also check for alternative possible OPLSAA parameters this way: # moltemplate.sh system.lt -report-duplicates bytype __ # This will check to make sure that there was no ambiguity in the OPLSAA # force-field parameters. Unfortunately, if you do that, moltemplate # will create a "warning_duplicate_dihedrals.txt" which often contains # more spurious warnings than you could possibly hope to read. Most # OPLSAA molecule builder programs do not warn you about these ambiguities. # Moltemplate does warn you, but in my experience, it's often not worth the # trouble to worry about them. Just use: "moltemplate.sh system.lt" # --- OPTIONAL: --- # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. # Optional: # If any warnings were generated, move them to the parent folder # (so they get noticed). mv -f warning*.txt ../ 2> /dev/null cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh README_visualize.txt000066400000000000000000000055271505070741300331640ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 0.0} pbc box -shiftcenterrel {0.0 0.0 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/000077500000000000000000000000001505070741300307065ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/benzene.jpg000066400000000000000000000352701505070741300330450ustar00rootroot00000000000000JFIFHHC     C    _yK,+#GB+r^gm@|Ƕ®Lb {_=uX6Wmϧ۰NSy{5X~ܖsUO^\ެZ^.Mڽͱ\W;J:Z+Ju/gU8fo8_ {l~\ӋdyW.])ȥlbJ e6WDb~a f$jػn`_Ϗ9l2Ė> y#D3~T 5ֺ\^1:ն17Kà񇆘/sg^ozȫ0vgkQ8Si=gf~fdYb&RY3 ߁n~U汄͸^{F )WnL.~Y4}MEgcF;ukp%˼k'R˄ 3͒0¿o}'W0~y6@ي^kskJ[v%)F5Yct񼳟L<6{ru3WR<4JnQֿIKs)?[mΖЫO1xƖk}\!3;Gc4FfmLg,Igٍ鞗w99F\ʜUr]UzmjO"x[V{4_t˼o˅yxG]~͟7g jzx[è#rZ5VsKQ< q f/qwkO/NvjnoVq[=9%kn=cگ7ϚVs1~5\3\+A & n]+:0?=Z|c#xı^fWxηLW{poWsxV:t=5G= 1h]Ǒ<)gb׏=-kgsbV>Ncy=tJ}nvנ쾯NJ@? 1uyZ9ǩdy;h)sOt`'r|cGxPJݞFSs'R99AoC}>CWxVN0̖vsz :ܝX5ՙmgv-̔O[#stN^NS+ 0!"1@#o-k1Rn󒺨<JNo Ʋ$nȧ蕌-Ų˵Wv=4&>NMInMte-t;{h4,_>*kZdЫesLnj#րi94ӧs3%wBuXFb}Pmާ KFڲzc䚶raSoRZ;d19j}Mo+9N۽D6YQq]8v>~eqRI9 uћOE)鰧r-ٽjAyl`- P-.R-:+ɎMclO~Th. آ/pY'Rx\vmRJ+a2lɳf򝹻7=vlပ$rLWl'<زӬz8봗6lQ:#ܛ8m6Z9VV7#٣q6(h s%Em5'nVq\ ;Cd*:mɲ}KJ'֩uPwKna=b"NlI^GFþ1qY;6V);YyQ>tx춚y-ja* Nb[6Գ3N|؍R?U*:Ӭ9m{Hu4kji?KڙSHJj1aL3SjTgit庻TشJRdEX:k2C~hc}0~EBPM"9Rf/]xwuZIZOMbgI cy/f ,nEy{k92U]hA;2'z?PMeѳf͜>Y nh+jw U, Ս^q.mKr!4w2>DJO[U疓m dg+;36ZO6ߨI1DAH'e^`u!- 0'^^ҜeijlOCbK}+98 hMb) rǍjqӢu(h"Kpۏ-/jS/'#{QC&e T*J+썏`QO[I0b\WʌHae \XA iSk/ʷ\I(nU&MȘ;eQJSxN7qUhU[lY?hϹCh;O2 !01"@AQa#Bq2R?]6)k$7/?‹Ac)2K-`6f;%TՐU<_\Q so#*Q'vD+(^D~ZzW'l՘&w宺qYPj^W49*GJ(*e~heQ:_0E]SEW=*:yg~X& g4۟o@߅c6hpUX,jI@N-;?lE p+$nW.Y Mhcl=y]зE_[z6 %۩tJW(}.<uL1UTwX}')Z>h= \j'X@(:XldFxRbq7M Nћ%3TpVVrFﭧV#!ulCҚy) [+D,*k.j<ڶOī"TAcX)5dA"jQbsUeA {w. d0웆p!B,ujš`ddT{sI@-;K5H˳>Y[k ƷiZum%ހjIK]$xAS?gyz_ Q* ԼAToJ>S¥Ġz+oYlaw*YoG ÚRu$f):gyj63HuyWT[8+&wMm4>Yu4bD ^W&\R2'YSZsYj#$anZvGKNgCvVx4ŖV?/$4`HHhHуG D(M\ 6&_)(G,mmHl%$;#Gp߻[E j5p dPlKx|s[L"NMLS/4C,U}6N=B }F>HOV 1o,%K hثSe/04S,vA~Ǩ'ioBZU7e~HeU>މG"/,Įj)"L0`KfEϨY2]0$G0`Hڡ^ ]F 1 %1[jɡ0$AzL0$i^=']|e迲$Mӄ;_茞M55Y.U׏Hq0`Hx6MVe[juh#Cwf)(G,lfҺ9b%ZZ<í~!E.)މ#Q>Jת0%o?Wnp""EN8esiH$&+frchM->,uc0`DtrC]\ ?86\{o%%Js1! $`<95 *F֌)DGYh5YVzc=Sc!%8{ܩIͷ"4+&F1ߧk -x{fDk>0` }l1fL4Ⱦrt| >Ť꺫Ne 8dO%̳:yYŔړDVMݴ_I<ͪiVZAޭT--Gy1Th- UƖCJQ-hp+K"Y|c!6U0ͧ/u5{˝[=ӢՔeS £jR}{4/M)F"/ϵ3dОםvFiyX5AjܴnT+` Ob㍮) Zr&l)l>.bVa+c˄z^?h"dD6zמW7+%)EL:#U!\տI`Mɼ֞UNW}n}G~~#0Ӧ(E̒98m͔*" KQz1yG/J^#xоVLܻ${C5~Ր>KhUݖ'I:+LaCEL]Tke)#""_]yX w Ymi]uT)>1qPtpTc.ieƾl;)Ek*:q҅8w]^Ls>dzmQyŘ~ۛ 4a&+/, 3(#l50cU6&yR׼}RNE*& ٌپI(/xwWF}Q qVhAR!/elKv{O$T* uo emEhRxe/{G8%0toRicY-W> F':pmu)~SYʹJ57EӾiBrTjIݓV$꣇y,iYAJ'`&qfǗq6R;q3I =*S%pP"_iXse›7A 0$9Y.ԩY&ZU˾.jKҸ2ڗ?(|oHO{X>e.'}7w&]*:-28(7F:1y]eJH&ϼ&:+pg,3Fg'ًpӆ.6!wX|Qzv'PaN_'SѯD5-1K̬.oEBA4 ('F1bYa k\.3qcӪ]4oM N*E^#_?qThf<#T=V3]N$" A`{)BXa!7P-2\mZ*8By>%qG['Yw_r)RdhP'_?lZ.]f]|?oZJy[( rDe_f8MbHNĝVsn <Og('$SD}ˉ&+X2sմ4-d'h3UR׺1Ma"RTĸUU)98| k(y W:mҫ#aVT0fڙ]j5Β2qNFq5NRLG̻.Pes]e,+-dm=.~ȴE m>YcFЌ!ֵgW0D]x1ʼQ~cMPֻק44chXg Q9 *"hjq;w{.JT(3ТФi8tJv\J&ϣaǷ&m"]+7sO0lg3(#"&98߼_`ݥw(vrbY[ `=@}`) "lAɇlex.MsJ)J?NT%A9ͻ(rrAٷ*]5l6L^HRF(3o٪.^|bO+vw{\B7exG}S3_q8NQIa }䲧[6c9f[ kӶEzDYu&He#1L(L;JؓR3+EQCoaiG08cY-N /wQ,q<Jv;԰+V&eDR*"8ϩ_Jk,: /kIV"? vՔ{{}ח?C]%u iFFY5~{n-乞/$Vnmcz3qܲZ*9>TQѷ`;dLcyJkXв1*?D#J<5/a`wj6VzO/<5EF-0{ fϯJՇrtd`s^Xu49\Թ kwͣ#Zλ0̥PASw bA~yHXY֘YUc=o-opH`ڱw2F5&9er톄|zLܹUjëZ_6; }!_XFkv3`<XXn2xDࠗ;ڎksսOe |ȫSqSez%pPd8њk\lIZiSs8VXLJycC$TSɈb1IfJMOH*U'/~cb8g5yU w׊A AA %H-y@@iC`OP23`KZoc6N26=={ͫXYe\A;H012Q(`yHWגc0ˆu3K(_021Qjmpx0 _ >®ьSu.qtdZ4iAIE^\nuTGaURРʹZ۔Szr7p>=YO%!(C+$ŕny ௩j(v$-h 7Xy逬 JRd|^DnWPgt;ZT'<ikD1q G5pMI[ jݠL\efM"kg@H^^@;f %)%}걼OgU4?૆_ Fy -m6O\Vt6< pjC ,jez)&`q+xLRcN1˞U{TWWv{TǡA+SY>!>͆ui9 v@sz6b=gbZqT0. 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K.+̶ٺgmb?.`˯RC3O+A<r47(*Ҡx,}`kOlAtjn 4=$%V֣HEQɏ-vSHf*̵}}VcЮcGpck)Y79NS@j2/Ҩ6,cl<>"$}-;F-*{ 1+uM v\#ӹ!8 :C X}(MQ[wO(zVV}=w-XŌ{qz?F}CPx yL0:O!.麍e(DMg9>p .H>Ѫ?\mN?`an[ާ,';W|G4(F&=4-,P *J[f#M+ bwa"S|ٹN33$;P:QC[0&Q-\A1~,)w#v'T;*3%<8l6 ꉙH%)K9ĵuEo`(bel׃8ǖ @ Vԙd(^u6M|0DN1=R"vd%^iOy^Wn#^#夊ǒy %oɥuL_k.5gN8uwoϰP87$Ũ\DeH0( 8j%W3#^P^o3W$asL=STUy^Co3cƓY8^Nj )Et. bw_^pI +K^e_AY TXva9GəWLΈeRPE1Gp\)qUp*D֜pt %U /*g\Ւr*7'eV!7B^vv t2PČtJ*:n>{*N7#{r1hߜ2煆*j3Hf({. ~ Z&ֵ,3l/:HJ )>BH wЌἘG+ea!ti ?bD{5nLnWDPy 8Ìn4:(`Ĺg@FX:@%`>ޅ*b.uAoX+d?pPYJj O< M?MPp&'Lq:~"lp @)\l])dF Ҋ\d>g$4jWTD>E ;D/:(Vz=.݉/M\ xN{S0?[:q|e|DhftRP*'!J+&앯{  8(a < dt4\DWM)#!=<,"/$la-Yrn??] "`Lg˖."\Ch2>09`j4jX  @70y9Po9g04-yJՀ8C'Ц?dØ7o84!BgG"5YmxVbwg6\'5ʄ pi#Yx 7.UYn0Xm8R\eP2 =-xL+%`ЭfTl2*㣸eUЩO!~pcLtyӈ]l35U#8 `LR~ү7WxG-#:eG4לvo,G*-KsVİL~ꓑ<0#idǂ%ga\X׉PMDoUA 82#E1%. Gc/x3p_W]oH&rÖ0zа(6]\qmL.@! `@,emOjeNpq|tޱ&1c5pD8]L#@kهQ04LBsoP8%Lu~@Pv㲠'L (WCqRQ<&w_9u~p)^Ԧ,H sNl(ZgLD1I/9hM˖* V,9} y04!0mAEz4;=VYR(@T Uz-E $W`кjSᘼ,AQf A7ȝaxk)0޲VP{ GCA1uk7uSGA %tޠ9pۅ.*,f, NPt|%]|jeba#B=Fz&DD5Td@ƧgK?HMUUmsWHM^l8cU$y7œ- Mg ?"<E]\ŷK߳kEAPa`ˆJ-藄"$5q P ZM#Ì{"Wo+fr6I_3"J|c"'H1 Q+(}j.^ؾ-2S%-@ cDWnՀ^j^K2!)RAa!8ZU Ԃ1E]UywӣCƩQѩ/fmˠAb(F0F P"L!J A96⃢Ct&9bzVAZa2!hA.>0T*(#|-Q=ޛk XɲP4#2ݑXYL@FT#+GY3|§*4A0B O=5OmHH- E9ka \'4IOO1 ɴ"iPJiLsfʋ7P3kID4"@ۣ+(58:ȭ(B6%N$!; @gi%&l0L34ͩ c))Z_@gfPU75,TO;xu@Ux}emFmRQB~ O rp'F_!q(Uq. "bLA!Џqhmº<Ɛ9]3Yh{5/5p KCVD21-<&Y@U<G ӄ%@~s)'z{@/DŽݎX Ap*J \r# R&dDd2^aTr"T_³߉'Ȓ I /{Xv*!ރ#moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images/plus.svg000066400000000000000000000036001505070741300324110ustar00rootroot00000000000000 image/svg+xml rightarrow.svg000066400000000000000000000036041505070741300335430ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/images image/svg+xml moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_files/000077500000000000000000000000001505070741300331465ustar00rootroot00000000000000benzene.lt000066400000000000000000000042721505070741300350630ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_filesimport "oplsaa2024.lt" # The "oplsaa2024.lt" file defines these atom types: # @atom:145 "C - CA | Benzene C" # @atom:146 "H - HA | Benzene H" # The "oplsaa2024.lt" file is located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # If you want to customize oplsaa2024.lt, download it and copy it to this folder. Benzene inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z write("Data Atoms") { $atom:c1 $mol @atom:145 0.00 -0.739 1.189 -0.00733 $atom:c2 $mol @atom:145 0.00 0.614 1.208 0.35167 $atom:c3 $mol @atom:145 0.00 1.353 0.019 0.35867 $atom:c4 $mol @atom:145 0.00 0.739 -1.189 0.00667 $atom:c5 $mol @atom:145 0.00 -0.614 -1.208 -0.35133 $atom:c6 $mol @atom:145 0.00 -1.353 -0.019 -0.35833 $atom:h1 $mol @atom:146 0.00 -1.309 2.106 -0.01233 $atom:h2 $mol @atom:146 0.00 1.088 2.14 0.62267 $atom:h3 $mol @atom:146 0.00 2.397 0.034 0.63467 $atom:h4 $mol @atom:146 0.00 1.309 -2.106 0.01267 $atom:h5 $mol @atom:146 0.00 -1.088 -2.14 -0.62233 $atom:h6 $mol @atom:146 0.00 -2.397 -0.034 -0.63533 } # Note: You don't have to specify the charge in this example because we are # using the OPLSAA force-field which assigns charge according to # atom-type. Just leave these numbers as 0.00 for now. # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). # If we put "$mol" there, moltemplate will generate this integer for you # A list of the bonds in the molecule: # BondID AtomID1 AtomID2 write("Data Bond List") { $bond:c12 $atom:c1 $atom:c2 $bond:c23 $atom:c2 $atom:c3 $bond:c34 $atom:c3 $atom:c4 $bond:c45 $atom:c4 $atom:c5 $bond:c56 $atom:c5 $atom:c6 $bond:c61 $atom:c6 $atom:c1 $bond:c1h1 $atom:c1 $atom:h1 $bond:c2h2 $atom:c2 $atom:h2 $bond:c3h3 $atom:c3 $atom:h3 $bond:c4h4 $atom:c4 $atom:h4 $bond:c5h5 $atom:c5 $atom:h5 $bond:c6h6 $atom:c6 $atom:h6 } # In the "Data Bond List" section we don't have to specify the bond type. # The bond-type will be determined by the atom type (according to "oplsaa2024.lt") } # Benzene ethylene.lt000066400000000000000000000031541505070741300352500ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_filesimport "oplsaa2024.lt" # The "oplsaa2024.lt" file defines these atom types: # @atom:143 "C - CM | alkene C (H2-C=)" # @atom:144 "H - HC | alkene H (H-C=)" # The "oplsaa2024.lt" file is located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # If you want to customize oplsaa2024.lt, download it and copy it to this folder. Ethylene inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z write('Data Atoms') { $atom:c1 $mol @atom:143 0.0 -0.6695 0.00000 0.0 $atom:c2 $mol @atom:143 0.0 0.6695 0.00000 0.0 $atom:h11 $mol @atom:144 0.0 -1.23422 -0.85446 0.0 $atom:h12 $mol @atom:144 0.0 -1.23422 0.85446 0.0 $atom:h21 $mol @atom:144 0.0 1.23422 -0.85446 0.0 $atom:h22 $mol @atom:144 0.0 1.23422 0.85446 0.0 } # Note: You don't have to specify the charge in this example because we are # using the OPLSAA force-field which assigns charge according to # atom-type. Just leave these numbers as 0.00 for now. # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). # If we put "$mol" there, moltemplate will generate this integer for you # A list of the bonds in the molecule: # BondID AtomID1 AtomID2 write('Data Bond List') { $bond:c12 $atom:c1 $atom:c2 $bond:c1h1 $atom:c1 $atom:h11 $bond:c1h2 $atom:c1 $atom:h12 $bond:c2h1 $atom:c2 $atom:h21 $bond:c2h2 $atom:c2 $atom:h22 } # In the "Data Bond List" section we don't have to specify the bond type. # The bond-type will be determined by the atom type (according to "oplsaa2024.lt") } # Ethylene system.lt000066400000000000000000000012671505070741300347620ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/moltemplate_filesimport "ethylene.lt" # <- defines the "Ethylene" molecule type. import "benzene.lt" # <- defines the "Benzene" molecule type. # Periodic boundary conditions: write_once("Data Boundary") { 0.0 48.00 xlo xhi 0.0 48.00 ylo yhi 0.0 48.00 zlo zhi } # NOTE: The order that you instantiate the molecules should match the order that # they appear in the XYZ file which PACKMOL creates, which should match # the order they are created in the PACKMOL .INP file. # (In bot cases, 216 "Ethylenes" are created before the 108 "Benzenes".) # Create 216 "Ethylene" molecules ethylenes = new Ethylene [216] # Create 108 "Benzene" molecules benzenes = new Benzene[108] moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files/000077500000000000000000000000001505070741300322515ustar00rootroot00000000000000README.txt000066400000000000000000000002541505070741300336710ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_filesYou can use packmol to create a file containing the atomic coordinates for a system of ethylene mixed with benzene using this command: packmol < mix_ethylene+benzene.inp benzene.xyz000066400000000000000000000005651505070741300344020ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files12 Benzene C1 -0.739 1.189 -0.00733 C2 0.614 1.208 0.35167 C3 1.353 0.019 0.35867 C4 0.739 -1.189 0.00667 C5 -0.614 -1.208 -0.35133 C6 -1.353 -0.019 -0.35833 H11 -1.309 2.106 -0.01233 H21 1.088 2.14 0.62267 H31 2.397 0.034 0.63467 H41 1.309 -2.106 0.01267 H51 -1.088 -2.14 -0.62233 H61 -2.397 -0.034 -0.63533 ethylene.xyz000066400000000000000000000003451505070741300345650ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files6 Ethylene C1 -0.6695 0.000000 0.000000 C2 0.6695 0.000000 0.000000 H11 -1.234217 -0.854458 0.000000 H12 -1.234217 0.854458 0.000000 H21 1.234217 -0.854458 0.000000 H22 1.234217 0.854458 0.000000 mix_ethylene+benzene.inp000066400000000000000000000012321505070741300370140ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/packmol_files# # A mixture of ethylene and benzene # # All the atoms from diferent molecules will be separated at least 2.0 # Anstroms at the solution. tolerance 2.0 # The file type of input and output files is XYZ filetype xyz # The name of the output file output system.xyz # 216 ethylene molecules and 108 benzene molecules in a box defined by the # minimum coordinates x, y and z = 0.0 0.0 0.0, and maximum coordinates # 48.0, 48.0, 48.0. That is, they will be put in a cube of size 48. structure ethylene.xyz number 216 inside box 0.0 0.0 0.0 48.0 48.0 48.0 end structure structure benzene.xyz number 108 inside box 0.0 0.0 0.0 48.0 48.0 48.0 end structure moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.npt000066400000000000000000000026431505070741300314020ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # OPLSAA atom charges are stored in a separate file. # Load that file now: include "system.in.charges" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- minimize 1.0e-4 1.0e-6 100000 400000 # -- simulation protocol -- timestep 1.0 print "----------------------------------------------------------------" print "--- Run a simulation using a Nose-Hoover Thermostat/Barostat ---" print "----------------------------------------------------------------" dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz # temperature: 300 K, pressure: 150 atm fix fxnpt all npt temp 300.0 300.0 100.0 iso 150.0 150.0 1000.0 drag 1.0 thermo 100 #thermo_modify flush yes run 200000 write_data system_after_npt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/run.in.nvt000066400000000000000000000031561505070741300314100ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # OPLSAA atom charges are stored in a separate file. # Load that file now: include "system.in.charges" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 500 #thermo_modify flush yes run 200000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/000077500000000000000000000000001505070741300305775ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README.md000066400000000000000000000155741505070741300320720ustar00rootroot00000000000000Functionalized Nanotubes ============================= ### Images ### Details This example demonstrates a way to build carbon nanotubes with chemical groups attached to the surface at random locations using moltemplate. In I used the "new" command with [][] brackets to create a 2-D array of graphene unit cells (blue diamonds) which were wrapped around the surface of a cylinder. A small fraction of unit cells (selected randomly) have a amine group (NH2) attached to one of the carbon atoms (shown above). This example uses the "new random" command to select randomly from the two different versions of the graphene unit cell (with and without the attached amine group) when filling the 2-D array, as shown in the pictures above. *(The "new" and "new random" commands are explained in the moltemplate manual [link1](http://moltemplate.org/doc/moltemplate_manual.pdf#subsection.4.2), [link2](http://moltemplate.org/doc/moltemplate_manual.pdf#subsection.8.4), and [link3](http://moltemplate.org/doc/moltemplate_manual.pdf#subsection.8.8), [link4](http://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1).)* #### Hexagonal vs Rectangular Note: The "graphene.lt" file used here generates *hexagonal* crystals. If you prefer to create rectangular crystals, a rectangular version of that file is available [here](https://github.com/jewettaij/moltemplate/blob/master/moltemplate/force_fields/graphene_rectangular.lt). (Instructions are included in the comments in that file.) #### There are no carbon-carbon bonds In the nanotubes, I did not try to connect the carbon atoms together with bonds. It is possible to build nanotubes with carbon bonds, but this example does not need them. Instead, the carbon atoms in the nanotubes are rigid (as well as the nitrogen atoms which are directly bonded to them). However the nanotubes are allowed to move, as are the remaining atoms in the amine groups (the two hydrogen atoms). #### Force field parameters The Lennard-Jones parameters for the carbon atoms were taken from this [paper](https://doi.org/10.1016/S0009-2614(01)01127-7). The 3 atoms in the amine groups use the OPLSAA force field. The charge of the carbon they are bonded (colored in orange in the pictures above) is modified so that the local structure (4 atoms) is neutral. In this simulation, these amine groups were assumed to have no other effect on either the shape or the charge of the nearby carbon atoms in the nanotube. #### Customizing atomic charges LAMMPS provides two different methods to specify atomic charges: 1) Specify charges in a DATA file (eg "system.data") 2) Specify them using "set" commands This is a complicated example because *both* methods were used. This is because some of the atoms use the OPLSAA force field, and others do not. 1) Since most of the carbon atoms in the nanotube do *not* use the OPLSAA force field, their charges are specified in the ordinary way (ie. in the "Data Atoms" section of the ["graphene.lt"](moltemplate_files/graphene.lt) and ["graphene_nh2.lt"](moltemplate_files/graphene_nh2.lt) files. *After running moltemplate.sh, the information in the "Data Atoms" section ends up in the "Atoms" section of the "system.in.data" file created by moltemplate.sh and read by LAMMPS.*) 2) However NH2 amine group atoms, as well as the \$atom:c1 carbon atoms in the "Graphene_NH2" object *use the OPLSAA force field*. Moltemplate's version of the OPLSAA force field assigns atomic charge according to @atom type, using a lookup table at the beginning of the ["oplsaa2024.lt"](../../../../moltemplate/force_fields/oplsaa2024.lt) file. *(After running moltemplate, this information gets copied into the "system.in.charges" file created by moltemplate.sh, and read by LAMMPS.)* So, for these OPLSAA atom types, we never bother to specify their charges in the "Data Atoms" section. *(The information in the "system.in.charges" file overrides it, since LAMMPS reads it after reading the "system.data" file. See the ["run.in.nvt"](run.in.nvt) file for details.)* 3) The \$atom:c1 carbon in the "Graphene_NH2" object (defined in ["graphene_nh2.lt"](moltemplate_files/graphene_nh2.lt)) uses the OPLSAA force field. However it was necessary to customize the charge of this one atom without changing its type. Because this atom type belongs to the OPLSAA force field, in order to modify its charge, we must modify the same file that will contain the final list of charges for all the OPLSAA atoms: the "system.in.charges" file. To do that, we append a ["set" command](https://docs.lammps.org/set.html) to the "In Charges" section at the end of the ["graphene_nh2.lt"](moltemplate_files/graphene_nh2.lt) file. That "set" command modifies the charge of this individual \$atom:c1 atom. (Note that any text written to a file named "In XXX" will end up appended to the end of a file named "system.in.XXX". In this case, XXX="charges".) ### Requirements To run this you must have a version of LAMMPS which has been compiled with support for the optional MOLECULE and RIGID packages. If you encounter errors when running LAMMPS then see [this page](https://docs.lammps.org/Build_package.html) for instructions to compile LAMMPS with these packages enabled. ### Notes: #### Other modeling tools: If you need explicit bonds between carbon atoms, then you must add them yourself or use a different tool. Currently (as of 2020-11-30), moltemplate does not generate bonds automatically, although this may change in the future. The "Nanotube Builder" and "topotools" plugins for for VMD can generate a nanotube with bonds in LAMMPS data format. You can then convert this data file to .LT format using the ltemplify.py utility and then import it into another .LT file and play with it later. (In the "cnad-cnt" example, the carbon nanotube was built using "Nanotube Builder" and topotools, and processed with ltemplify.py) #### Armchair and chiral nanotubes This is an example of a ["zigzag" nanotube](https://en.wikipedia.org/wiki/Carbon_nanotube#The_zigzag_and_armchair_configurations). Zigzag nanotubes are easier to build in moltemplate because in a "zigzag" nanotube, the exposed edges at the ends of the nanotube happen to be aligned with the unit cell axes. If you need to build "armchair" nanotubes or "chiral" *(m,n)* nanotubes, then the ends of the nanotube created using the "new [][]" command will be jagged. To fix this, you can use moltemplate's "delete" command to remove atoms from the spiky ends of the nanotube. The "delete" command (and the "new random" command) is discussed in the moltemplate manual.README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300366470ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2 # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README_run.sh000077500000000000000000000013651505070741300327640ustar00rootroot00000000000000# --- Running LAMMPS --- # -- Prerequisites: -- # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.nvt # minimization and simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/README_setup.sh000077500000000000000000000035511505070741300333170ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # --- OPTIONAL: --- # You can also check for missing angle,dihedral params this way: # moltemplate.sh -checkff system.lt # # You can also check for alternative possible OPLSAA parameters this way: # moltemplate.sh system.lt -report-duplicates bytype __ # This will check to make sure that there was no ambiguity in the OPLSAA # force-field parameters. Unfortunately, if you do that, moltemplate # will create a "warning_duplicate_dihedrals.txt" which often contains # more spurious warnings than you could possibly hope to read. Most # OPLSAA molecule builder programs do not warn you about these ambiguities. # Moltemplate does warn you, but in my experience, it's often not worth the # trouble to worry about them. Just use: "moltemplate.sh system.lt" # --- OPTIONAL: --- # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. # Optional: # If any warnings were generated, move them to the parent folder # (so they get noticed). mv -f warning*.txt ../ 2> /dev/null cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh README_visualize.txt000066400000000000000000000052641505070741300343200ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box -width 0.5 ----- Optional ---- To shift the box by a fraction in the x direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5 } pbc box -shiftcenterrel {-0.5 -0.5 -0.5 } -width 0.5 # Alternately if you have a solute whose atoms are all of type 1, # then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/images/000077500000000000000000000000001505070741300320445ustar00rootroot00000000000000graphene_NH2_unit_cell.jpg000066400000000000000000000465671505070741300370070ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/imagesJFIFExifII*bj(1 r2i77GIMP 2.10.222020:12:01 22:38:03 JFIFC    $.' 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͘OSeei]?l,Jd ?4)Z![?[ !J}@I+*;hdL-% ."Oe|EuRRc#!1AQq 0@a?!ԋ$om*WZ AZGtN鴡߱0}F3:7֝qh)8 g#`zc+B ^JbZ/:@XaJGqBL B!lgٕ*j#E\>-NĐ:8riHK?}T1AFV)}gPz]irˌ^Գ{1rG7G `$ q@A@/ @ }Nѐ^2} 0!@1AQa?! \~ n8rc POlr'R5ڼ Cwԉ*T^/?LN 0!@1AQa? #^!;*nboPɜbXjŖ7|X2ˋ,~={'!1QAaq 0@?bf:9W=Պc3uf j>pxiǡ,hyՋ9B#*^D7@AF' i'W9O/ZK S,tNrws[؄dj:{ytKŘ\6H5Z_h @\DƃX"5w ˇ;5hab A7- 紫8upYA <%q/{Uj# ZW `e? ȵV#^=~8 5OƮW;c3w%Xonpd.LQ]ob(0\a)fr r1n Q3ߠ0k)b7Mmoltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/images/plus.svg000066400000000000000000000036001505070741300335470ustar00rootroot00000000000000 image/svg+xml rightarrow.svg000066400000000000000000000036041505070741300347010ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/images image/svg+xml moltemplate_files/000077500000000000000000000000001505070741300342255ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2graphene.lt000066400000000000000000000060021505070741300363550ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files##################################################################### # NOTE: This is a hexagonal unit cell. The crystals you make from it # will be hexagonal. Some users prefer to work with rectangular crystals. # There is a rectangular version of the graphene unit cell containing 4 atoms: # https://github.com/jewettaij/moltemplate/blob/master/moltemplate/force_fields/graphene_rectangular.lt # If you prefer to work with rectangular graphene, download that file and use # import "graphene_rectangular.lt" in place of this file. (The unit cell # size and geometry is included in comments at the bottom of that file.) ##################################################################### # The minimal unit cell for graphine contains only 2 atoms: # (which I arbitrarily named "c1" and "c2") Graphene { # atomID molID atomType charge x y z write("Data Atoms") { $atom:c1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0000 $atom:c2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0000 } # Now define the "C" atom type write_once("Data Masses") { @atom:C 12.0 } write_once("In Settings") { # i j epsilon sigma pair_coeff @atom:C @atom:C 0.068443 3.407 # The Lennard-Jones parameters above were chosen to realistically model # the interaction between graphene and water # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, # Chem Phys Lett, 348:187 (2001) # NOTE: If you want to simulate movement of the carbon atoms, then you must # choose a more appropriate force field for the carbon atoms, such as # AIREBO or Tersoff. You can do this by editing the "pair_coeff" above. # (The paper by C.F. Cornwell, C.R. Welch, J. Chem. Phys. (2011), Vol 134, # demonstrates how to use the AIREBO potential in LAMMPS.) # Define a group consisting of only carbon atoms in graphene molecules group gGraphene type @atom:C } # Optional: This is probably unnecessary (since these are usually the default) # Make sure we are using an atom_style compatible with the "Data Atoms" format write_once("In Init") { units real # https://lammps.sandia.gov/doc/units.html atom_style full # https://lammps.sandia.gov/doc/atom_style.html } } # Graphene # This is a 2-dimensional hexagonal unit cell. The unit vectors are: # # (2.4595121467478, 0, 0) # (1.2297560733739, 2.13, 0) # # You can create a sheet of single-layer graphene this way: # # small_crystal = new Graphene [3].move(2.45951214, 0, 0) # [3].move(1.229756, 2.13, 0) # # For thicker sheets, follow the instructions in the "graphite.lt" file. # # Note: The length of each carbon-carbon bond is currently 1.42 Angstroms. # To increase it to 1.422 Angstroms, uncomment the following line: # # Graphene.scale(1.0014084507042254) # 1.0014084507042254 = 1.422 / 1.42 # # You will have to change the unit cell lattice vectors (see above) accordingly graphene_nh2.lt000066400000000000000000000057601505070741300371360ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_filesimport "graphene.lt" # Defines @atom:Graphene/C import "oplsaa2024.lt" # Defines @atom:OPLSAA/703 import "nh2.lt" # Defines "NH2" Graphene_NH2 { # As with "Graphene", we define a two-atom unit cell, but we change one # of them to one of the atom types defined in OPLSAA ("oplsaa2024.lt"). # This means that "oplsaa2024.lt" will lookup the angle interactions between # the C-N-H atoms for us. (We can also specify those manually, if you prefer.) # @atom:OPLSAA/903 corresponds to "C - CT|CH3(N) primary aliphatic amines". # This atom (@atom:903) is definitely not the same type of carbon I would # expect to see in graphene, but it's the most similar carbon I could find in # the OPLSAA force field (among the 6 types of amine-binding carbons there). # # For the other atom type, we borrow the "C" atom type defined in "Graphene" # # atomID molID atomType charge x y z write("Data Atoms") { $atom:c1 $mol:... @atom:OPLSAA/903 0.0 -0.614878 -0.355 0.0000 $atom:c2 $mol:... @atom:Graphene/C 0.0 0.614878 0.355 0.0000 } # Now make a copy of the the NH2 (amine) group and position it above # the first carbon atom ($atom:c1) nh2 = new NH2.move(-0.614878, -0.355, 1.448) #(1.448 is the C-N bond length) # Now lets add a bond connecting the carbon and nitrogen atoms together. # (The bond type will be automatically selected and is @bond:OPLSAA/013_044 .) # write("Data Bond List") { $bond:c1n $atom:c1 $atom:nh2/n } # # Note that if you want to specify the bond type manually, use this instead: # write("Data Bonds") { # @bond:c1n @bond:CUSTOM_BOND_TYPE $atom:c1 $atom:nh2/n # } # Note that the charge of the connected carbon atom will have to be modified # to neutralize the NH2 atoms. (The sum of the charges in "NH2" is -0.18.) write("In Charges") { set atom $atom:c1 charge 0.18 #(This overrides the charges in "oplsaa2024.lt") } write("In Settings") { # Include both carbon atoms in the "gGraphene" group, as well as the # nitrogen atom. group gGraphene id $atom:c1 $atom:c2 $atom:nh2/n # Later on, this group of atoms will be made rigid. I included the # nitrogen atom in this group so that I don't have to worry about # defining realistic angles and dihedral interactions that keep the # carbon-nitrogen bond perpendicular to the surface. I just immobilized # both carbon and nitrogen atoms at the desired angle and distance. # (The two hydrogen atoms attached to the nitrogen atom can move.) # Why? I am not aware of a realistic bonded force field for carbon atoms # in graphene. That's why I did not bother trying to connect the carbon # atoms together with bonds. If I had, then it would be easy # to generate angles that automatically point the carbon-nitrogen # bond in the correct direction (by using write_once("Data Angles By Type") # to create a rule for generating these angle interactions automatically). } } # GrapheneNH2 graphite.lt000066400000000000000000000044041505070741300363730ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_filesimport "graphene.lt" # defines "Graphene" # ------------ Graphite ----------- # # Note: For graphite: sheets stacked in the Z direction are separated by a # distance of 3.35 Angstroms, and shifted in an alternating +/-Y direction # by a distance of d (1.42 Angstroms). To add additional graphene layers # you could use: # sheet2 = new Graphene [10].move(2.4595121467478,0,0) # [10].move(1.2297560733739,2.13,0) # sheet2[*][*].move(0, 1.42, 3.35) # sheet3 = new Graphene [10].move(2.4595121467478,0,0) # [10].move(1.2297560733739,2.13,0) # sheet3[*][*].move(0, -1.42, 6.70) # etc... # # This should work fine. # However, to build a thick sheet of graphite, it may be less trouble # to use a 4-atom unit cell which includes two graphene layers. # Here is one way to do that: Graphite inherits Graphene { # This allows us to access access the "@atom:C" carbon atom type # whose properties are defined in the "Graphene" object (see "graphene.lt"). # That atom is NOT globally defined. It belongs to the "Graphene" object. # This is one way to access it. Alternately, you could redefine it here # atomID molID atomType charge x y z write("Data Atoms") { $atom:c1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0 $atom:c2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0 $atom:C3 $mol:... @atom:C 0.0 -0.61487803668695 1.065 3.35 $atom:C4 $mol:... @atom:C 0.0 0.61487803668695 1.775 3.35 } # Note: The first two lines in the "Data Atoms" section override the positions # of the $atom:c1 and $atom:c2 atoms previously defined in "Graphene" # (which this object inherits). This is okay. } # Graphite # This is a 3-dimensional hexagonal unit cell. The unit vectors are: # # (2.4595121467478, 0, 0 ) # (1.2297560733739, 2.13, 0 ) # ( 0, 0, 6.70) # Then you could create a thick sheet of graphite this way: # # graphite = new Graphite [10].move(2.4595121467478,0,0) # [10].move(1.2297560733739,2.13,0) # [5].move(0,0,6.70) # # (Your graphite slab will contain an even number of graphene sheets.) nanotube.lt000066400000000000000000000141241505070741300364030ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_filesimport "graphene.lt" import "graphene_nh2.lt" # This example is complicated because I am using the "new random()" command # to randomly select different kinds of unit cells to build my graphene surface # that makes up the wall of the carbon nanotube. Some of the unit cells # are covalently bound to "NH2" (amine) groups. For a simpler example of # a nanotube containing only carbon atoms, see the "nanotube_simple.lt" file. # The "Graphene" unit cell defined in "graphene.lt" lies in the XY plane. # In the next line, we will create a new version of the graphene unit cell # which lies in the XZ plane, by rotating Graphene 90 degrees around the X axis: Graphene_XZ = Graphene.rot(90,1,0,0) # We also do this for the "Graphene_NH2" version of the graphene unit cell. # (In that version, one of the carbon atoms is bound to an NH2 (amine) group.) Graphene_NH2_XZ = Graphene_NH2.rot(90,1,0,0) # --------- A nanotube is a 2D array of graphene unit cells --------- # Now use this to build a simple ("zigzag") nanotube where the long-axis of each # hexagon is aligned with the tube axis (along the Z direction). If the # cicumference of a "zigzag" nanotube contains N hexagons, then the radius of # the tube, R=(W/4)/tan((2*pi)/(4*N)), where W=2*d*sqrt(3)/2, and d = the carbon # bond length. If N=14 and d=1.42 Ansgroms then R=5.457193512764 Angstroms # In the Joly 2011 paper, the tube radii varied between 5.14 and 18.7 Angstroms. # Then I create a 14 x 12 2-Dimensional sheet of graphene unit cells # which are wrapped around a tube. # I use the "new random" command to choose between the "Graphene_XZ" and # "Graphene_NH2_XZ" versions of the unit cell randomly when I fill this array. # # Suggested reading: Please read the sections in the moltemplate manual # that explain the "new random" command, as well as multidimensional arrays. # Nanotube { # Since there are no bonds holding the nanotube together, we will be using # "fix rigid/nve molecule" to keep each nanotube rigid. In order to do this # we must assign the same molecule-ID counter ($mol) to all of the atoms in # this nanotube. To do that, we use the "create_var {$mol}" command. create_var { $mol } # Now create a 2-D array of Graphene unit cells, bent in a cylindrical shape: # We use the "new random" command to randomly choose between two different # versions of the Graphene unit cell (one with and one without the NH2 group). nanotube=new random([Graphene_XZ.move(0,-5.4571935,0), # radius=5.4571935 Graphene_NH2_XZ.move(0,-5.4571935,0)], [143, # 143 copies of Graphene_XZ 25], # 25 copies of Graphene_NH2_XZ (Note:143+25=14*12) 12345) # <-- random seed [14].rot(25.7142857,0,0,1) #25.7=360/14 [12].rot(12.8571429,0,0,1).move(0, 0, 2.13) #12.9=180/14 #2.13= d*1.5 # Note: The length is 12 hexagons, the circumference is # 14 hexagons (~=25.56 and 34.43 Angstroms, respectively). # Optional: # Center the carbon nanotube at the origin. (Note: 11.715 = ((12-1)/2)*2.13) nanotube[*][*].move(0, 0, -11.715) } # ---------- BUILDING CHIRAL NANOTUBES USING EXTERNAL SOFTWARE ------------- # # The approach shown here works well for "zig-zag" nanotubes. # Nanotubes with other chiralities are more difficult to make this way # (because the tube axis is no longer perpendicular to graphene basis vectors). # For those nanotubes, I recommend using an external program to generate # a LAMMPS data file for the nanotube. If you want to combine the tube # with other molecules created by moltemplate, you can then import it into # moltemplate as a molecule object using the "ltemplify.py" utility. Details: # # --- VMD plugins (by Axel Kohlmeyer and Robert R. Johnson) --- # # The nanotube-builder for VMD can generate nanotubes (with smooth tips) # for any chirality. These tubes also have explicit bonds between carbons: # http://www.ks.uiuc.edu/Research/vmd/plugins/nanotube/ # # The resulting nanotube can be converted to a data file using topotools: # https://sites.google.com/site/akohlmey/software/topotools # To do that, select the "Extensions"->"Tk Console" menu and enter # # topo writelammpsdata nanotube.data full # # --- ltemplify.py --- # # That data file can be converted to moltemplate format (an .LT file) # using the "ltemplify.py" utility. # # The first step is to create a short input script containing the atom_style # command (ltemplify.py will read this script. Presumably atom_style is "full"). # # echo "atom_style full" > nanotube.in # # Then run ltemplify to convert nanotube.data into a moltemplate file: # ltemplify.py -name Nanotube nanotube.in nanotube.data > nanotube.lt # # You will need to edit the "nanotube.lt" file to replace all of the # "@atom:type1" atoms types file to match the carbon atom types in the other lt # files (ie "@atom:../C"). If you don't plan on defining bonded interactions # between carbon atoms, then be sure to remove the write("Data Bonds") section # of the "nanotube.lt" file (if it is present). # # Finally make sure the "system.lt" contains these lines: # # import "nanotube.lt" # nanotube = new Nanotube.move(?,?,?) # # (Replace ?,?,? with the location where you want the nanotube to go. # You can also rotate it using .rot(angle,axisx,axisy,axiz).) # # ... and then run moltemplate the normal way # # Let me know if you run into trouble with this approach, # and I will make note of that in this file. # # --- links --- # Note: there are numerous programs for specifying the coordinates # of the atoms in a nanotube, some of which are below. # http://www.nanotube.msu.edu/tubeASP/ # http://turin.nss.udel.edu/research/tubegenonline.html # http://www.ugr.es/~gmdm/java/contub/contub.html # (You can load coordinates into moltemplate using the "-xyz" or "-pdb" # arguments. However currently (2013-12-01), the file must contain coordinates # for all of the atoms in your sytem, not just the nanotube.) # ------------------------------------------------------------------------- nh2.lt000066400000000000000000000040731505070741300352610ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_filesimport "oplsaa2024.lt" # Defines OPLSAA and @atom:900 and @atom:909 # The "oplsaa2024.lt" file contains force-field parameters, atom type definitions, # partial charges, masses and bond-angle rules for the atoms in your system, # including @atom:900 and @atom:909, which we use below. By reading this file, # you can tell that... # @atom:900 corresponds to "N - NT|N primary amines" charge -0.9, mass 14.007 # @atom:909 corresponds to "H - H~|H(N) primary amines" charge 0.36, mass 1.008 # Once we have selected the atom types, OPLSAA will generate everything else. NH2 inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z write("Data Atoms") { $atom:n $mol:... @atom:900 0 0.0 0.00 0.0 $atom:h1 $mol:... @atom:909 0 0.0 -0.952068 0.337145 $atom:h2 $mol:... @atom:909 0 0.0 0.952068 0.337145 } # Leave charges as "0". (See below for an explanation.) # Now include a list of the bonds connecting h1 and h2 to n. # BondID AtomID1 AtomID2 write("Data Bond List") { $bond:nh1 $atom:n $atom:h1 $bond:nh2 $atom:n $atom:h2 } # Note: We don't need to specify angle interactions. OPLSAA will generate them } # NH2 # Note: In the "Data Bond List" section we don't have to specify the bond type. # The bond-type will be determined by the atom type (according to "oplsaa2024.lt") # Note: You don't have to specify the charge in the NH2 group because we are # using the OPLSAA force-field which assigns charge according to # atom-type. Just leave these charge numbers as "0" for now. You can # look up the charges for these atom types in the "oplsaa2024.lt" file. # (-0.9 and +0.36). You will notice that the NH2 group has a total # charge of -0.18 (=2*0.36-0.9). Later, we will have to make sure that # the atoms in the molecule it binds to will neutralize this charge. # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). # If we put "$mol:..." there, moltemplate set it equal to the # Molecule-ID for the entire molecule that NH2 is a part of. system.lt000066400000000000000000000004171505070741300361140ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_filesimport "nanotube.lt" nanotube1 = new Nanotube nanotube1.move(-8,0,0) nanotube2 = new Nanotube nanotube2.rot(90,1,0,0).move(8,0,0) # ------------ boundary conditions ------------ write_once("Data Boundary") { -20 20 xlo xhi -20 20 ylo yhi -20 20 zlo zhi } version_without_nh2_groups/000077500000000000000000000000001505070741300416435ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_filesnanotube.lt000066400000000000000000000112661505070741300440250ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/moltemplate_files/version_without_nh2_groupsimport "graphene.lt" # The "Graphene" unit cell defined in "graphene.lt" lies in the XY plane. # In the next line, we will create a new version of the graphene unit cell # which lies in the XZ plane, by rotating Graphene 90 degrees around the X axis: GrapheneXZ = Graphene.rot(90,1,0,0) # ------------------ nanotube --------------- # Now use this to build a simple ("zigzag") nanotube where the long-axis of each # hexagon is aligned with the tube axis (along the Z direction). If the # cicumference of a "zigzag" nanotube contains N hexagons, then the radius of # the tube, R=(W/4)/tan((2*pi)/(4*N)), where W=2*d*sqrt(3)/2, and d = the carbon # bond length. If N=14 and d=1.42 Ansgroms then R=5.457193512764 Angstroms # In the Joly 2011 paper, the tube radii varied between 5.14 and 18.7 Angstroms. Nanotube { # Since there are no bonds holding the nanotube together, we will be using # "fix rigid/nve molecule" to keep each nanotube rigid. In order to do this # we must assign the same molecule-ID counter ($mol) to all of the atoms in # this nanotube. To do that, we use the "create_var {$mol}" command create_var { $mol } # Now create a 2-D array of Graphene unit cells, bent in a cylindrical shape: nanotube = new GrapheneXZ.move(0, 5.457193512764, 0) # 5.45719 = R [14].rot(25.7142857,0,0,1) #25.71=360/14 [12].rot(12.8571429,0,0,1).move(0, 0, 2.13) #12.86=180/14 # 2.13=d*1.5 # Note: The length is 12 hexagons, the circumference is # 14 hexagons (~=25.56 and 34.43 Angstroms, respectively). # Optional: # Center the carbon nanotube at the origin. (Note: 11.715 = ((12-1)/2)*2.13) nanotube[*][*].move(0, 0, -11.715) } # ---------- BUILDING CHIRAL NANOTUBES USING EXTERNAL SOFTWARE ------------- # # The approach shown here works well for "zig-zag" nanotubes. # Nanotubes with other chiralities are more difficult to make this way # (because the tube axis is no longer perpendicular to graphene basis vectors). # For those nanotubes, I recommend using an external program to generate # a LAMMPS data file for the nanotube. If you want to combine the tube # with other molecules created by moltemplate, you can then import it into # moltemplate as a molecule object using the "ltemplify.py" utility. Details: # # --- VMD plugins (by Axel Kohlmeyer and Robert R. Johnson) --- # # The nanotube-builder for VMD can generate nanotubes (with smooth tips) # for any chirality. These tubes also have explicit bonds between carbons: # http://www.ks.uiuc.edu/Research/vmd/plugins/nanotube/ # # The resulting nanotube can be converted to a data file using topotools: # https://sites.google.com/site/akohlmey/software/topotools # To do that, select the "Extensions"->"Tk Console" menu and enter # # topo writelammpsdata nanotube.data full # # --- ltemplify.py --- # # That data file can be converted to moltemplate format (an .LT file) # using the "ltemplify.py" utility. # # The first step is to create a short input script containing the atom_style # command (ltemplify.py will read this script. Presumably atom_style is "full"). # # echo "atom_style full" > nanotube.in # # Then run ltemplify to convert nanotube.data into a moltemplate file: # ltemplify.py -name Nanotube nanotube.in nanotube.data > nanotube.lt # # You will need to edit the "nanotube.lt" file to replace all of the # "@atom:type1" atoms types file to match the carbon atom types in the other lt # files (ie "@atom:../C"). If you don't plan on defining bonded interactions # between carbon atoms, then be sure to remove the write("Data Bonds") section # of the "nanotube.lt" file (if it is present). # # Finally make sure the "system.lt" contains these lines: # # import "nanotube.lt" # nanotube = new Nanotube.move(?,?,?) # # (Replace ?,?,? with the location where you want the nanotube to go. # You can also rotate it using .rot(angle,axisx,axisy,axiz).) # # ... and then run moltemplate the normal way # # Let me know if you run into trouble with this approach, # and I will make note of that in this file. # # --- links --- # Note: there are numerous programs for specifying the coordinates # of the atoms in a nanotube, some of which are below. # http://www.nanotube.msu.edu/tubeASP/ # http://turin.nss.udel.edu/research/tubegenonline.html # http://www.ugr.es/~gmdm/java/contub/contub.html # (You can load coordinates into moltemplate using the "-xyz" or "-pdb" # arguments. However currently (2013-12-01), the file must contain coordinates # for all of the atoms in your sytem, not just the nanotube.) # ------------------------------------------------------------------------- moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/functionalized_nanotubes_NH2/run.in.nvt000066400000000000000000000050011505070741300325350ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (You do not need to run LAMMPS to equilibrate the system before # using this file.) # # Requirements: # # Make sure that LAMMPS is compiled with support for the optional RIGID package. # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # Optional: Don't bother to calculate forces between graphene atoms in the # same nanotube because these nanotubes are rigid. (This does not # effect the behavior of the simulation.) For details, see: # https://lammps.sandia.gov/doc/neigh_modify.html neigh_modify exclude molecule/intra gGraphene # ------------------------------- Run Section ------------------------------- # The gGraphene atoms belong to carbon nanotubes that are rigid. # (Note: The "gGraphene" group was defined in system.in.settings.) # The remaining atoms (gFlexible) can move freely. group gRigid union gGraphene gGraphene group gFlexible subtract all gRigid # Unfortunately you can not use the LAMMPS "minimize" command on this system # because we are using fix_rigid. Instead, we can use langevin dynamics with # a fast damping parameter and a small timestep. print "--------- beginning minimization ---------" # Give each atom a random initial velocity consistent with a system at 1.0K. velocity all create 1.0 12345 timestep 0.1 fix fxlan gFlexible langevin 1.0 1.0 20.0 48279 fix fxnve gFlexible nve/limit 0.01 #<--needed by fix langevin (see lammps docs) thermo 50 run 4000 unfix fxlan unfix fxnve # -- simulation protocol -- print "--------- beginning simulation ---------" dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 100 # time interval for printing out "thermo" data # ------------------------- NVT --------------------------- fix fxRigid gRigid rigid/nve molecule fix fxFlexible gFlexible nve # Run the simulation at 298K using a thermostat with a time of 10000.0 fix fxLanvegin all langevin 298 298 10000.0 48279 reset_timestep 0 timestep 1.0 run 200000 write_data system_after_run.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/000077500000000000000000000000001505070741300251215ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/README.md000066400000000000000000000110471505070741300264030ustar00rootroot00000000000000Hexadecane example ============== This example is a simple simulation of many long alkane chains (hexadecane) in a box near the boiling point at atmospheric pressure. The hexadecane molecule in this example (defined in the [hexadecane.lt](moltemplate_files/hexadecane.lt) file) was constructed from monomeric subunits (named "CH2", and "CH3"). *Note: This particular example uses the a variant of the OPLSAA force-field suitable for long alkane chains (sometimes called the "LOPLSAA" force field).* #### Images The number of molecules and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The length of each polymer can be controlled by editing the [hexadecane.lt](moltemplate_files/hexadecane.lt) file. The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ### *Suggestion: Start with the "butane" example* If this is your first time learning how to build a polymer in moltemplate, I suggest starting with the [butane](../butane) example instead. ### Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Details The "Hexadecane" molecule, as well as the "CH2", and "CH3" monomers it contains, use the LOPLSAA force-field. As with all of the OPLSAA examples, when we define these molecules, we only specify the atom names, bond list, and coordinates. We do not have to list the atom charges, angles, dihedrals, or impropers. The rules for creating atomic charge and angle topology are contained in the ["loplsaa2024.lt"](../../../../moltemplate/force_fields/loplsaa2024.lt) and ["oplsaa2024.lt"](../../../../moltemplate/force_fields/oplsaa2024.lt) files. To let moltemplate know that you want to use these rules, define your molecules (and molecular subunits) this way: ``` import "loplsaa2024.lt" CH2 inherits OPLSAA { ... } # (see "ch2group.lt") CH3 inherits OPLSAA { ... } # (see "ch3group.lt") Hexadecane inherits OPLSAA { ... } # (see "hexadecane.lt") ``` #### OPLSAA or LOPLSAA"? There are only a few differences between LOPLSAA and OPLSAA. The LOPLSAA force field contains a few extra atom types and dihedral interactions which improve the accuracy of long alkane chains. The ["loplsaa2024.lt"](../../../../moltemplate/force_fields/loplsaa2024.lt) file (referenced above) incorporates these extra atom and dihedral types in the existing OPLSAA force field *instead* of creating a new force field named "LOPLSAA". *(There is no separate "LOPLSAA" force field object. I apologize if this is confusing.)* You can mix LOPLSAA and OPLSAA atoms in the same molecule. ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2024.lt"](../../../moltemplate/force_fields/oplsaa2024.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. ### Manual control of bond and angle interactions If necessary, you can customize existing bonds, angles, dihedrals etc. in your molecule (eg. *Hexadecane*), or add new ones (if the force field does not define them). To do this, edit the corresponding LT file (eg. ["hexadecane.lt"](./moltemplate_files/hexadecane.lt)), and add extra sections to that file (eg. *write("Data Bonds")* or *write("Data Angles")*). Then add a list of bonded interactions to these sections (containing lines similar to *"\$bond:c7h5 @bond:CustomType \$atom:c7 \$atom:h5"*). By default, this will override the bond and bonded angular interactions created by the force field. For more details, read the chapter in the moltemplate manual named "Customizing molecule position and topology".) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300332500ustar00rootroot00000000000000 # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/README_run.sh000077500000000000000000000014301505070741300272770ustar00rootroot00000000000000# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/README_setup.sh000077500000000000000000000036251505070741300276430ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # --- OPTIONAL: --- # You can also check for missing angle,dihedral params this way: # moltemplate.sh -checkff system.lt # # You can also check for alternative possible OPLSAA parameters this way: # moltemplate.sh system.lt -report-duplicates bytype __ # This will check to make sure that there was no ambiguity in the OPLSAA # force-field parameters. Unfortunately, if you do that, moltemplate # will create a "warning_duplicate_dihedrals.txt" which often contains # more spurious warnings than you could possibly hope to read. Most # OPLSAA molecule builder programs do not warn you about these ambiguities. # Moltemplate does warn you, but in my experience, it's often not worth the # trouble to worry about them. Just use: "moltemplate.sh system.lt" # --- OPTIONAL: --- # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. # Optional: # If any warnings or log files were generated, move them to the parent folder # (so they get noticed). mv -f warning*.txt ../ 2> /dev/null mv -f log.* ../ 2> /dev/null cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/README_visualize.txt000066400000000000000000000055311505070741300307160ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/WARNING.txt000066400000000000000000000007751505070741300270000ustar00rootroot00000000000000# -------- WARNING: -------- This software is experimental, and the force-fields and equilbration protocols have not been tested carefully by me. There is no gaurantee that the simulation will reproduce the behavior of real hexadecane molecules # -------- REQUEST FOR HELP: -------- However, if you notice a problem with this example, please report it. Peer-review is the only way to improve this software (or any software). Other suggestions are also welcome! 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O +pRɌ erY54 \EѫXZu0r!'EaJpE"В~M/֪ hNc(ЧR J8FbV ~.jMGLAҨ$A P+∝TPҊ,EÆ߲׉š34Q/* Jp(cY@,*Q\LKUD0KJzAPx/XMkQt@|NG)i1-)i 7ЙN E@k*kHh `z7 ̎xҩ5RPRagUtꂮTEYuA-=NU &mQ%hjgQ @ζ螡39Zr(Svy@hPG r`$\"i¦9Ɲ "Rh߷Q)}k )1!?aMjA}1t!?O ݹ2w8 S,\Rw"Ob4)B:Lb'Xɯgo=~_m6(8" Tң=uij7!\o%[<7KmP(~n"ʹŠ1ba 1\ ;+T8~Wy8 _ Q$E*ܬ̌)"P hx¸Tg#c0J5'z;@"~dgcrR uիm+`-b <_n*%P; HPWm.8H?Ag(&, RDA?H>"x6EiIeyiHO8-pa@PiX "E<zyB_@@}Mba"w MNgp ( /Be,.S@M*D(Ws#&SPNVmoltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/images/plus.svg000066400000000000000000000036001505070741300300710ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/images/rightarrow.svg000066400000000000000000000036041505070741300313020ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/000077500000000000000000000000001505070741300306265ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2.lt000066400000000000000000000057541505070741300316560ustar00rootroot00000000000000# This file contains a definition for the "CH2" molecular subunit. # First, load the OPLS force field parameters we will need. # This file is located in the "force_fields" subdirectory # distributed with moltemplate. import "loplsaa2024.lt" # <-- defines the standard "OPLSAA" force field as well as # custom parameters for long alkane chains taken from # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 # To use the ordinary OPLSAA force field parameters, # (instead of the Sui et al. parameters), change the # atom types below from "@atom:57L","@atom:60LCH2" to # "@atom:57" and "@atom:60" (defined in "oplsaa2024.lt") # The "loplsaa2024.lt" and "oplsaa2024.lt" files are located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # If you want to customize these files, download them and copy them to this folder. CH2 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:57L 0.0 0.000000 0.000000 0.000000 $atom:H1 $mol:... @atom:60LCH2 0.0 0.000000 0.631044 0.892431 $atom:H2 $mol:... @atom:60LCH2 0.0 0.000000 0.631044 -0.892431 } write('Data Bond List') { $bond:ch1 $atom:c $atom:H1 $bond:ch2 $atom:c $atom:H2 } # Atom type numbers (@atom:57L,@atom:60LCH3) are defined in "loplsaa2024.lt", # @atom:54L "C - CT | n-CH3 C: alkane (LOPLS, 2012)" # @atom:57L "C - CT | CH2 C: alkanes (LOPLS, 2012)" # @atom:60LCH3 "H - HC | CH3 H: alkanes (LOPLS,2012)" # @atom:60LCH2 "H - HC | CH2 H: alkanes (LOPLS,2012)" # In this example, atomic charges are generated by atom type (according to the # rules in loplsaa2024.lt), and can be omitted. Just leave them as "0.0" for now. # The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH2 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH2.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch3.lt000066400000000000000000000061271505070741300316520ustar00rootroot00000000000000# This file contains a definition for the "CH3" molecular subunit. # First, load the OPLS force field parameters we will need. # This file is located in the "force_fields" subdirectory # distributed with moltemplate. import "loplsaa2024.lt" # <-- defines the standard "OPLSAA" force field as well as # custom parameters for long alkane chains taken from # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 # To use the ordinary OPLSAA force field parameters, # (instead of the Sui et al. parameters), change the # atom types below from "@atom:54L","@atom:60LCH3" to # "@atom:54" and "@atom:60" (defined in "oplsaa2024.lt") # The "loplsaa2024.lt" and "oplsaa2024.lt" files are located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # If you want to customize these files, download them and copy them to this folder. CH3 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:54L 0.0 0.000000 0.000000 0.000000 $atom:H1 $mol:... @atom:60LCH3 0.0 0.000000 0.631044 0.892431 $atom:H2 $mol:... @atom:60LCH3 0.0 0.000000 0.631044 -0.892431 $atom:H3 $mol:... @atom:60LCH3 0.0 -0.892431 -0.631044 0.000000 } write('Data Bond List') { $bond:ch1 $atom:c $atom:H1 $bond:ch2 $atom:c $atom:H2 $bond:ch3 $atom:c $atom:H3 } # Atom type numbers (@atom:54L,@atom:60LCH3) are defined in "loplsaa2024.lt", # @atom:54L "C - CT | n-CH3 C: alkane (LOPLS, 2012)" # @atom:57L "C - CT | CH2 C: alkanes (LOPLS, 2012)" # @atom:60LCH3 "H - HC | CH3 H: alkanes (LOPLS,2012)" # @atom:60LCH2 "H - HC | CH2 H: alkanes (LOPLS,2012)" # In this example, atomic charges are generated by atom type (according to the # rules in loplsaa2024.lt), and can be omitted. Just leave them as "0.0" for now. # The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH3 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH3.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt000066400000000000000000000122251505070741300332560ustar00rootroot00000000000000# This example looks complicated because I split the # hexadecane molecule into individual CH2 and CH3 monomers. # # I defined it this way so that you can easily modify # it to change the length of the alkane chain. import "ch2.lt" # load the definition of the "CH2" object import "ch3.lt" # load the definition of the "CH3" object Hexadecane inherits OPLSAA { create_var {$mol} # optional:force all monomers to share the same molecule-ID # Now create an array of 14 "CH2" monomers and 2 "CH3" monomers ## --- Method 1: Specify the position of each monomer manually --- monomers[0] = new CH3.rot(0,1,0,0).move(0.0,0,0) monomers[1] = new CH2.rot(180,1,0,0).move(1.2533223,0,0) monomers[2] = new CH2.rot(360,1,0,0).move(2.5066446,0,0) monomers[3] = new CH2.rot(540,1,0,0).move(3.7599669,0,0) monomers[4] = new CH2.rot(720,1,0,0).move(5.0132892,0,0) monomers[5] = new CH2.rot(900,1,0,0).move(6.2666115,0,0) monomers[6] = new CH2.rot(1080,1,0,0).move(7.5199338,0,0) monomers[7] = new CH2.rot(1260,1,0,0).move(8.7732561,0,0) monomers[8] = new CH2.rot(1440,1,0,0).move(10.0265784,0,0) monomers[9] = new CH2.rot(1620,1,0,0).move(11.2799007,0,0) monomers[10] = new CH2.rot(1800,1,0,0).move(12.533223,0,0) monomers[11] = new CH2.rot(1980,1,0,0).move(13.7865453,0,0) monomers[12] = new CH2.rot(2160,1,0,0).move(15.0398676,0,0) monomers[13] = new CH2.rot(2340,1,0,0).move(16.2931899,0,0) monomers[14] = new CH2.rot(2520,1,0,0).move(17.5465122,0,0) monomers[15] = new CH3.rot(2700,1,0,0).rot(180,0,1,0).move(18.7998345,0,0) # (See below for a python script to generate this long list of commands.) ## Alternative strategies: ## ## --- Method 2: Create many monomers with a single "new" command --- ## The first monomer is of type "CH3" # monomers[0] = new CH3 ## The monomers in the middle of the polymer (indices 1-14) are of type "CH2" ## We can create them all with a single command. # monomers[1-14] = new CH2[14].rot(180,1,0,0).move(1.2533223,0,0) ## Note: Each monomer is rotated 180 degrees with respect to the previous ## monomer, and then moved 1.2533223 Angstroms down the X axis. ## Now move monomers 1-14 to avoid overlap with the first monomer(monomers[0]) # monomers[1-14].rot(180,1,0,0).move(1.2533223,0,0) ## The final monomer is of type "CH3" and we want to position it at the end: # monomers[15] = new CH3.rot(180.0,0,0,1).move(18.7998345,0,0) ## Note: 18.7998345 = (16-1) * 1.2533223 ## ## --- Method 3: create polymer and redefine the ends: ---- ## Create a long polymer consisting only of monomers of type "CH2" # monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) ## Delete the CH2 monomers at the beginning and end, and replace them with CH3 # delete monomers[0] # delete monomers[15] # monomers[0] = new CH3 # monomers[15] = new CH3 ## Move the final CH3 monomer to the correct location at the end of the chain: # monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) ## (Note: This approach changes the order of the atoms in the DATA file.) # Now add a list of bonds connecting the carbon atoms together: write('Data Bond List') { $bond:b1 $atom:monomers[0]/c $atom:monomers[1]/c $bond:b2 $atom:monomers[1]/c $atom:monomers[2]/c $bond:b3 $atom:monomers[2]/c $atom:monomers[3]/c $bond:b4 $atom:monomers[3]/c $atom:monomers[4]/c $bond:b5 $atom:monomers[4]/c $atom:monomers[5]/c $bond:b6 $atom:monomers[5]/c $atom:monomers[6]/c $bond:b7 $atom:monomers[6]/c $atom:monomers[7]/c $bond:b8 $atom:monomers[7]/c $atom:monomers[8]/c $bond:b9 $atom:monomers[8]/c $atom:monomers[9]/c $bond:b10 $atom:monomers[9]/c $atom:monomers[10]/c $bond:b11 $atom:monomers[10]/c $atom:monomers[11]/c $bond:b12 $atom:monomers[11]/c $atom:monomers[12]/c $bond:b13 $atom:monomers[12]/c $atom:monomers[13]/c $bond:b14 $atom:monomers[13]/c $atom:monomers[14]/c $bond:b15 $atom:monomers[14]/c $atom:monomers[15]/c } } # Hexadecane # ------------------------------------------------------------------------- # Note: The following short python script was used to generate the text above: #N=16 #print(' monomers[0] = new CH3') #for i in range(1,N-1): # print(' monomers['+str(i)+'] = new CH2.rot('+str(180*i)+',1,0,0).move('+str(i*1.2533223)+',0,0)') #i=N-1 #print(' monomers['+str(i)+'] = new CH3.rot('+str(180*i)+',1,0,0).rot(180,0,1,0).move('+str(i*1.2533223)+',0,0)') ## generate the list of bonds #print(' write("Data Bond List") {') #for i in range(0,N-1): # print(' $bond:b'+str(i+1)+' $atom:monomers['+str(i)+']/c $atom:monomers['+str(i+1)+']/c') #print(' }') # ---------- (scratchwork calculations for the atomic coordinates) ---------- # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163316030377 # DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 # DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 # ------------------------------------------------------------------------- moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/system.lt000066400000000000000000000011341505070741300325120ustar00rootroot00000000000000import "hexadecane.lt" # <- defines the "Hexadecane" molecule type. # Periodic boundary conditions: write_once("Data Boundary") { 0.0 62.4 xlo xhi 0.0 62.4 ylo yhi 0.0 62.4 zlo zhi } molecules = new Hexadecane [12].move(0, 0, 5.2) [12].move(0, 5.2, 0) [2].move(31.2, 0, 0) # NOTE: The spacing between molecules is large. There should be extra room to # move during the initial stages of equilibration. However, you will have to # run the simulation at NPT conditions later to compress the system to a # more realistic density. moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt000066400000000000000000000101041505070741300270510ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # ------------------------------- Run Section ------------------------------- # Explanation. # Unless you use packmol (or some other geometry generation program), # the initial geometry created by moltemplate using a lattice is # extremely unrealistic for a liquid, and likely to put the system # a kinetic trap (local minimum). So this example uses high temperatures # to completely obliterate any memory of that initial lattice shape. # Then it uses a combination of high pressures and cooling to bring # the system back down to a temperature and density of a liquid at 1atm, 300K. # I am using a 4-step equilibraion process (expand, minimize, # reorient, compress). The system (as defined in the "system.data" file) # is already expanded. That means there are 3 steps left: dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp ke pe etotal epair ebond eangle edihed press vol thermo 50 # -- Equilibration: part 1: initial minimization -- # Note: In general, it's always a good idea to minimize the system at first. minimize 1.0e-5 1.0e-7 100000 400000 undump dumpeq1 write_data system_after_eq1_min.data # -- Equilibration part 2: reorienting the molecules (NVT) -- timestep 1.0 dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz # Run the system at high temperature (at constant volume) to reorient the # the molecules (which would otherwise be pointing in the same direction). # To speed it up, I randomize the atomic positions for a few thousand steps # using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). # (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) # Give each atom a random initial velocity consistent with a system at 900K. velocity all create 900.0 12345 # Run a short simulation using a Langevin thermostat. fix fxlan all langevin 900.0 900.0 120 48279 fix fxnve all nve run 4000 unfix fxlan unfix fxnve # Now continue the simulation at high temperature using fix nvt (Nose-Hoover). fix fxnvt all nvt temp 900.0 900.0 100.0 run 50000 undump dumpeq2 write_data system_after_eq2_reorient.data unfix fxnvt # -- equilibration part 3: Equilibrating the density (NPT) -- # Originally, the simulation box (in "system.data" and "system.lt") was # unrealistically large. The spacing between the molecules was large also. # I did this to enable the molecules to move freely and reorient themselves. # After doing that, we should run the simulation under NPT conditions to # allow the simulation box to contract to it's natural size. We do that here: # To help it collapse, we begin the simulation at a relatively high pressure # Later on, we will slowly decrease it to 1 bar. # First cool the system. (Do this at high pressure to avoid bubble formation.) dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0 timestep 1.0 run 20000 # At the very end of the previous simulation, the temperature dropped below # the boiling point. Run the simulation for longer at these conditions to # give it a chance for the vapor -> liquid transition to complete. # We will also slowly decrease the pressure to 1 bar. unfix fxnpt fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 timestep 1.0 run 100000 write_data system_after_eq3_npt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt000066400000000000000000000027551505070741300270740ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data system_after_eq3_npt.data # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 270.0 270.0 500.0 tchain 1 thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 100 thermo_modify norm yes run 50000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer/000077500000000000000000000000001505070741300255545ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer/README.md000066400000000000000000000112661505070741300270410ustar00rootroot00000000000000Star Polymer Example ==================== This example is a simple simulation of several star-polymers. Each star polymer consists of 12 alkane chains (named "Polyethylene16") attached to a large particle located in the center. *Note: This particular example uses the a variant of the OPLSAA force-field suitable for long alkane chains (sometimes called the "LOPLSAA" force field).* #### Images The number of star molecules and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The number of polymers in each "star" can be controlled by editing the [polyethylene16_star12.lt](moltemplate_files/polyethylene16_star12.lt) file. The length of the polymers can be controlled by editing the [polyethylene16.lt](moltemplate_files/polyethylene16.lt) file. The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ### Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Details The "Polyethylene16Star12" molecule, as well as the "Polyethylene16", "CH2", and "CH3" monomers it contains, use the LOPLSAA force-field. As with all of the OPLSAA examples, when we define these molecules, we only specify the atom names, bond list, and coordinates. We do not have to list the atom charges, angles, dihedrals, or impropers. The rules for creating atomic charge and angle topology are contained in the ["loplsaa2024.lt"](../../../../moltemplate/force_fields/loplsaa2024.lt) and ["oplsaa2024.lt"](../../../../moltemplate/force_fields/oplsaa2024.lt) files. To let moltemplate know that you want to use these rules, define your molecules (and molecular subunits) this way: ``` import "loplsaa2024.lt" CH2 inherits OPLSAA { ... } # (see "ch2group.lt") CH3 inherits OPLSAA { ... } # (see "ch3group.lt") Polyethylene16 inherits OPLSAA { ... } # (see "polyethylene16.lt") Polyethylene16Star12 inherits OPLSAA { ... } # (see "polyethylene16_star12.lt") ``` #### OPLSAA or LOPLSAA"? There are only a few differences between LOPLSAA and OPLSAA. The LOPLSAA force field contains a few extra atom types and dihedral interactions which improve the accuracy of long alkane chains. The ["loplsaa2024.lt"](../../../../moltemplate/force_fields/loplsaa2024.lt) file (referenced above) incorporates these extra atom and dihedral types in the existing OPLSAA force field *instead* of creating a new force field named "LOPLSAA". *(There is no separate "LOPLSAA" force field object. I apologize if this is confusing.)* You can mix LOPLSAA and OPLSAA atoms in the same molecule. ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2024.lt"](../../../moltemplate/force_fields/oplsaa2024.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. ### Manual control of bond and angle interactions It is unlikely that you will need to do this, but if necessary you can customize existing bonds, angles, dihedrals etc. in your molecule (eg. *Alkane50*), or add new ones (if the force field does not define them). To do this, edit the corresponding LT file (eg. ["polyethylene16_star12"](./moltemplate_files/polyethylene16_star12.lt)), and add extra sections to that file (eg. *write("Data Bonds")* or *write("Data Angles")*). Then add a list of bonded interactions to these sections (containing lines similar to *"\$bond:c7h5 @bond:CustomType \$atom:c7 \$atom:h5"*). By default, this will override the bond and bonded angular interactions created by the force field. For more details, read the chapter in the moltemplate manual named "Customizing molecule position and topology".) README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300336240ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer/README_run.sh000077500000000000000000000013371505070741300277400ustar00rootroot00000000000000# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.nvt # minimization and simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer/README_setup.sh000077500000000000000000000053011505070741300302670ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # --- OPTIONAL: --- # You can also check for missing angle,dihedral params this way: # moltemplate.sh -checkff system.lt # # You can also check for alternative possible OPLSAA parameters this way: # moltemplate.sh system.lt -report-duplicates bytype __ # This will check to make sure that there was no ambiguity in the OPLSAA # force-field parameters. Unfortunately, if you do that, moltemplate # will create a "warning_duplicate_dihedrals.txt" which often contains # more spurious warnings than you could possibly hope to read. Most # OPLSAA molecule builder programs do not warn you about these ambiguities. # Moltemplate does warn you, but in my experience, it's often not worth the # trouble to worry about them (at least initially). Most users don't. # --- OPTIONAL: --- # --- OPTIONAL: --- # You can also check for missing angle,dihedral params this way: # moltemplate.sh -checkff system.lt # # You can also check for alternative possible OPLSAA parameters this way: # moltemplate.sh system.lt -report-duplicates bytype __ # # The optional "-report-duplicates bytype __" arguments check to make # sure that there was no ambiguity in the chosen dihedrals parameters # Often moltemplate.sh will create a "warning_duplicate_dihedrals.txt" # file containing more warnings than you could possibly hope to read. Most # OPLSAA molecule builder programs do not warn you about these ambiguities. # Moltemplate does warn you, but in my experience, it's not worth the # trouble to worry about them. Just use: "moltemplate.sh system.lt" # --- OPTIONAL: --- # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. # Optional: # If any warnings or log files were generated, move them to the parent folder # (so they get noticed). mv -f warning*.txt ../ 2> /dev/null mv -f log.* ../ 2> /dev/null cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer/README_visualize.txt000066400000000000000000000055311505070741300313510ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer/WARNING.txt000066400000000000000000000007751505070741300274330ustar00rootroot00000000000000# -------- WARNING: -------- This software is experimental, and the force-fields and equilbration protocols have not been tested carefully by me. There is no gaurantee that the simulation will reproduce the behavior of real hexadecane molecules # -------- REQUEST FOR HELP: -------- However, if you notice a problem with this example, please report it. Peer-review is the only way to improve this software (or any software). Other suggestions are also welcome! (Contact jewett.aij@gmail.com, 2014-12-16) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer/images/000077500000000000000000000000001505070741300270215ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer/images/central_particle_LR.jpg000066400000000000000000000252131505070741300334360ustar00rootroot00000000000000JFIFvvBExifII*V^(1 f2ti)[)[GIMP 2.10.202020:11:22 19:23:573JFIFC    $.' 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[zOZ}bgi;\&z mj}B ZֻCAid}o)4{+# Pa"0U'XP9s}0 Cl)0ӳ(߿!8LBSbBUQ_AgQUmoltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/000077500000000000000000000000001505070741300312615ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/ch2.lt000066400000000000000000000054331505070741300323030ustar00rootroot00000000000000# This file contains a definition for the "CH2" molecular subunit. # First, load the OPLS force field parameters we will need. # This file is located in the "force_fields" subdirectory # distributed with moltemplate. import "loplsaa2024.lt" # <-- defines the standard "OPLSAA" force field as well as # custom parameters for long alkane chains taken from # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 # To use the ordinary OPLSAA force field parameters, # (instead of the Sui et al. parameters), change the # atom types below from "@atom:57L","@atom:60LCH2" to # "@atom:57" and "@atom:60" (defined in "oplsaa2024.lt") # Then define "CH2": CH2 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:57L 0.0 0.000000 0.000000 0.000000 $atom:H1 $mol:... @atom:60LCH2 0.0 0.000000 0.631044 0.892431 $atom:H2 $mol:... @atom:60LCH2 0.0 0.000000 0.631044 -0.892431 } write('Data Bond List') { $bond:ch1 $atom:c $atom:H1 $bond:ch2 $atom:c $atom:H2 } # Atom type numbers (@atom:57L,@atom:60LCH3) are defined in "loplsaa2024.lt", # @atom:54L "C - CT | n-CH3 C: alkane (LOPLS, 2012)" # @atom:57L "C - CT | CH2 C: alkanes (LOPLS, 2012)" # @atom:60LCH3 "H - HC | CH3 H: alkanes (LOPLS,2012)" # @atom:60LCH2 "H - HC | CH2 H: alkanes (LOPLS,2012)" # In this example, atomic charges are generated by atom type (according to the # rules in loplsaa2024.lt), and can be omitted. Just leave them as "0.0" for now. # The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH2 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH2.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/ch3.lt000066400000000000000000000056061505070741300323060ustar00rootroot00000000000000# This file contains a definition for the "CH3" molecular subunit. # First, load the OPLS force field parameters we will need. # This file is located in the "force_fields" subdirectory # distributed with moltemplate. import "loplsaa2024.lt" # <-- defines the standard "OPLSAA" force field as well as # custom parameters for long alkane chains taken from # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 # To use the ordinary OPLSAA force field parameters, # (instead of the Sui et al. parameters), change the # atom types below from "@atom:54L","@atom:60LCH3" to # "@atom:54" and "@atom:85" (defined in "oplsaa2024.lt") # Then define "CH3": CH3 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:54L 0.0 0.000000 0.000000 0.000000 $atom:H1 $mol:... @atom:60LCH3 0.0 0.000000 0.631044 0.892431 $atom:H2 $mol:... @atom:60LCH3 0.0 0.000000 0.631044 -0.892431 $atom:H3 $mol:... @atom:60LCH3 0.0 -0.892431 -0.631044 0.000000 } write('Data Bond List') { $bond:ch1 $atom:c $atom:H1 $bond:ch2 $atom:c $atom:H2 $bond:ch3 $atom:c $atom:H3 } # Atom type numbers (@atom:54L,@atom:60LCH3) are defined in "loplsaa2024.lt", # @atom:54L "C - CT | n-CH3 C: alkane (LOPLS, 2012)" # @atom:57L "C - CT | CH2 C: alkanes (LOPLS, 2012)" # @atom:60LCH3 "H - HC | CH3 H: alkanes (LOPLS,2012)" # @atom:60LCH2 "H - HC | CH2 H: alkanes (LOPLS,2012)" # In this example, atomic charges are generated by atom type (according to the # rules in loplsaa2024.lt), and can be omitted. Just leave them as "0.0" for now. # The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH3 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH3.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 polyethylene16.lt000066400000000000000000000073151505070741300344410ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files# This example looks complicated because I split the # hexadecane molecule into individual CH2 and CH3 monomers. # # I defined it this way so that you can easily modify # it to change the length of the alkane chain. import "oplsaa2024.lt" # load the "OPLSAA" object (force-field information) import "ch2.lt" # load the definition of the "CH2" object import "ch3.lt" # load the definition of the "CH3" object Polyethylene16 inherits OPLSAA { # (Note: Normally I put "create_var {$mol}" at the beginning of a polymer. # But I did not include "create_var {$mol}" here because I want all of # the atoms in the entire parent molecule (Polyethylene16Star12) to share # the same molecule-ID, not just this individual polymer.) # Now create an array of 16 "CH2" objects distributed along the X axis monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) # Each monomer is rotated 180 degrees with respect to the previous # monomer, and then moved 1.2533223 Angstroms down the X axis. # ---- Now, modify the ends: --- # Delete the CH2 groups at the end of the chain, and replace it with CH3. delete monomers[15] monomers[15] = new CH3 # Move the CH3 group to the correct location at the end of the chain: monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) # Note: 18.7998345 = (16-1) * 1.2533223 # Now add a list of bonds connecting the carbon atoms together: write('Data Bond List') { $bond:b1 $atom:monomers[0]/c $atom:monomers[1]/c $bond:b2 $atom:monomers[1]/c $atom:monomers[2]/c $bond:b3 $atom:monomers[2]/c $atom:monomers[3]/c $bond:b4 $atom:monomers[3]/c $atom:monomers[4]/c $bond:b5 $atom:monomers[4]/c $atom:monomers[5]/c $bond:b6 $atom:monomers[5]/c $atom:monomers[6]/c $bond:b7 $atom:monomers[6]/c $atom:monomers[7]/c $bond:b8 $atom:monomers[7]/c $atom:monomers[8]/c $bond:b9 $atom:monomers[8]/c $atom:monomers[9]/c $bond:b10 $atom:monomers[9]/c $atom:monomers[10]/c $bond:b11 $atom:monomers[10]/c $atom:monomers[11]/c $bond:b12 $atom:monomers[11]/c $atom:monomers[12]/c $bond:b13 $atom:monomers[12]/c $atom:monomers[13]/c $bond:b14 $atom:monomers[13]/c $atom:monomers[14]/c $bond:b15 $atom:monomers[14]/c $atom:monomers[15]/c } } # Polyethylene16 ########################## NOTES ############################ ### (scratchwork calculations for the atomic coordinates) ### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163316030377 # DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 # DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 ############################################################ # Polyethylene16 is frequently called "hexadecane". # However hexadecane has 16 carbon atoms: CH3-(CH2)^14-CH3. # # However Polyethylene16 was defined as (CH2)^15-CH3. # Only one end of Polyethylene16 was capped with a CH3group. # This was done to allow you to add another bond to the other # end of the polymer so you can attach it to something else.) # If you prefer, you could start with hexadecane and delete # monomer[0] and then replace it with CH2group again. But # I thought that defining everything from scratch is easier.) # # You can download the "hexadecane.lt" file here: # https://github.com/jewettaij/moltemplate/blob/master/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt ############################################################ polyethylene16_star12.lt000066400000000000000000000066301505070741300356340ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_filesimport "polyethylene16.lt" # define "Polyethylene16" Polyethylene16Star12 inherits OPLSAA { # This defines a molecular complex consisting of 12 polymers bound to a # large spherical particle at the center (modelled as a Lennard-Jones sphere). # Optional: Force all atoms in the entire star to share the same molecule-ID. # (Molecule-IDs can be used by visualization software and some LAMMPS "fixes") create_var {$mol} # Define a central particle, to which these polymers will be attached: # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:center $mol @atom:Center 0.0 0.0 0.0 0.0 } # Suppose that you want this central particle to be much larger than an atom. # (Perhaps it represents a larger structure that you do not want # to bother modeling explicitly, like a small crystal. See below.) # Because this new "atom" is NOT defined in the OPLSAA force field, # we must define the properties of this new atom type ("Center"). # We can make its mass and radius as large as we like. # (But keep in mind, large particles will slow down the simulation.) write_once("Data Masses") { @atom:Center 500.0 # Center atom's mass } # Van der Waals (Lennard Jones) parameters for "Center": # atom-type1 atom-type2 epsilon sigma(diameter) write_once("In Settings") { pair_coeff @atom:Center @atom:Center 0.01000 6.0000 } # Instantiate 12 copies of the polymer: polys = new Polyethylene16.move(6.0,0,0) [12].rot(30,0,0,1) # Bond them to the "center" atom: write('Data Bonds') { $bond:b1 @bond:CenBond $atom:center $atom:polys[0]/monomers[0]/c $bond:b2 @bond:CenBond $atom:center $atom:polys[1]/monomers[0]/c $bond:b3 @bond:CenBond $atom:center $atom:polys[2]/monomers[0]/c $bond:b4 @bond:CenBond $atom:center $atom:polys[3]/monomers[0]/c $bond:b5 @bond:CenBond $atom:center $atom:polys[4]/monomers[0]/c $bond:b6 @bond:CenBond $atom:center $atom:polys[5]/monomers[0]/c $bond:b7 @bond:CenBond $atom:center $atom:polys[6]/monomers[0]/c $bond:b8 @bond:CenBond $atom:center $atom:polys[7]/monomers[0]/c $bond:b9 @bond:CenBond $atom:center $atom:polys[8]/monomers[0]/c $bond:b10 @bond:CenBond $atom:center $atom:polys[9]/monomers[0]/c $bond:b11 @bond:CenBond $atom:center $atom:polys[10]/monomers[0]/c $bond:b12 @bond:CenBond $atom:center $atom:polys[11]/monomers[0]/c } # Define the properties of this bond type # (since it is not in the OPLSAA force field) # bond-type K r0(must be larger than atom radius) write_once("In Settings") { bond_coeff @bond:CenBond 100.0 6.0 } } # NOTE: # If you want to replace the central atom with a larger metalic crystal, # there's an example of a metalic crystal in moltemplate format here: # https://github.com/jewettaij/moltemplate/tree/master/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain # By default, the crystal will have a rectangular or parallelepiped shape, # unless you discard the atoms on the corners (using the "delete" command). # You will probably want to make the metal crystal rigid (using fix rigid). # (I recommend using fix rigid.) # Otherwise, you will have to convert the metalic force-field parameters to be # compatible with the OPLSA units ("units real"), and use a "hybrid" pair style # (because force fields for metals do not use lennard-jones pairwise forces). moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer/moltemplate_files/system.lt000066400000000000000000000013131505070741300331440ustar00rootroot00000000000000import "polyethylene16_star12.lt" # Periodic boundary conditions: # (You should eventually change the size of this box) write_once("Data Boundary") { -75.0 75.0 xlo xhi -75.0 75.0 ylo yhi -30.0 30.0 zlo zhi } star1 = new Polyethylene16Star12.move(42.0,0,0) star2 = new Polyethylene16Star12.move(42.0,0,0).rot(72.0,0,0,1).move(0,0,5) star3 = new Polyethylene16Star12.move(42.0,0,0).rot(144.0,0,0,1).move(0,0,15) star4 = new Polyethylene16Star12.move(42.0,0,0).rot(216.0,0,0,1).move(0,0,20) star5 = new Polyethylene16Star12.move(42.0,0,0).rot(288.0,0,0,1).move(0,0,25) # Note you can accomplish the same thing using: # stars = new Polyethylene16Star12.move(42.0,0,0) [5].rot(72.0,0,0,1).move(0,0,5) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/star_polymer/run.in.nvt000066400000000000000000000024621505070741300275220ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- # Optional: It's a good idea to minimize the system beforehand: dump 1 all custom 100 traj_min.lammpstrj id mol type x y z ix iy iz minimize 1.0e-5 1.0e-7 100000 400000 undump 1 timestep 1.0 # (2.0 might also work. Haven't tried.) # Note: You might want to use fix balance since this is an imhomogenous system dump 1 all custom 200 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 270.0 270.0 500.0 tchain 1 thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 50 thermo_modify norm yes run 50000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPC/000077500000000000000000000000001505070741300245245ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPC/README.txt000066400000000000000000000017271505070741300262310ustar00rootroot00000000000000The purpose of this example is to test the density of water constructed using the OPLSAA force-field. (I think this is SPC water, not SPCE) I just wanted some kind of sanity check to make sure we are converting the OPLSAA parameters into moltemplate/LAMMPS format correctly. The "TEST_density_estimate.txt" contains the results of that test. -------- Instructions: --------- More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. step 1) README_setup.sh step 2) README_run.sh ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type (...according to a lookup table located at the beginning of the "oplsaa2024.lt" file). (Note: Any atomic charges listed in the "Data Atoms" section will be ignored.) **These charges can be overridden.** See the "README.md" file located in the parent directory for instructions explaining how to customize atomic charge. moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPC/README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300326530ustar00rootroot00000000000000 # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPC/README_run.sh000077500000000000000000000014261505070741300267070ustar00rootroot00000000000000# --- Running LAMMPS --- # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPC/README_setup.sh000077500000000000000000000035511505070741300272440ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # --- OPTIONAL: --- # You can also check for missing angle,dihedral params this way: # moltemplate.sh -checkff system.lt # # You can also check for alternative possible OPLSAA parameters this way: # moltemplate.sh system.lt -report-duplicates bytype __ # This will check to make sure that there was no ambiguity in the OPLSAA # force-field parameters. Unfortunately, if you do that, moltemplate # will create a "warning_duplicate_dihedrals.txt" which often contains # more spurious warnings than you could possibly hope to read. Most # OPLSAA molecule builder programs do not warn you about these ambiguities. # Moltemplate does warn you, but in my experience, it's often not worth the # trouble to worry about them. Just use: "moltemplate.sh system.lt" # --- OPTIONAL: --- # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. # Optional: # If any warnings were generated, move them to the parent folder # (so they get noticed). mv -f warning*.txt ../ 2> /dev/null cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPC/README_visualize.txt000066400000000000000000000055311505070741300303210ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPC/TEST_density_estimate.txt000066400000000000000000000012521505070741300314760ustar00rootroot00000000000000This system contains 1728 water molecules (This is SPC water I think.) Then I ran a short simulation for 170000 timesteps at 300Kelvin and 1 atm. (that's when it crashed. I'll worry about why later...) Anyway, the average volume was 52149.8 (in Angstroms^3) (for the last 80000 timesteps, after it had equilibrated) Given that the mass of water is 18.0154 grams per mole, I'm getting this value for the density: density = (1728*18.0154/6.02214129e23) / (52149.8*1e-30*1e6) = 0.991 (in grams per mL) I'm only looking for gross errors in the OPLSAA force-field. So I'm satisfied with a 1% error. But I realize this is not a particularly rigorous test. Andrew 2014-5-21 moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPC/moltemplate_files/000077500000000000000000000000001505070741300302315ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPC/moltemplate_files/system.lt000066400000000000000000000012701505070741300321160ustar00rootroot00000000000000import "spc_oplsaa2024.lt" # <- defines the "SPC" (water) molecule type # Note: The "spc_oplsaa2024.lt" file is located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # (If you want to customize it, you can download it and copy it to this folder.) # Periodic boundary conditions: write_once("Data Boundary") { 0.0 41.40 xlo xhi 0.0 41.40 ylo yhi 0.0 41.40 zlo zhi } # The next command generates a (rather dense) cubic lattice with # spacing 3.45 Angstroms. (The pressure must be equilibrated later.) waters = new SPC [12].move(0.00, 0.00, 3.45) [12].move(0.00, 3.45, 0.00) [12].move(3.45, 0.00, 0.00) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPC/run.in.npt000066400000000000000000000025161505070741300264640ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters include "system.in.charges" # load the charge of each atom # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- thermo 50 minimize 1.0e-4 1.0e-6 100000 400000 unfix fShakeSPC # Disable SHAKE during minimization and pressure equilibr # Optional: write the coordinates after minimization write_data "system_after_min.data" # -- simulation protocol -- timestep 1.0 dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 thermo 100 run 100000 write_data "system_after_npt.data" moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPC/run.in.nvt000066400000000000000000000030301505070741300264620ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters include "system.in.charges" # load the charge of each atom # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 thermo 100 dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 #thermo_modify flush yes run 50000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/000077500000000000000000000000001505070741300262465ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README.md000066400000000000000000000070151505070741300275300ustar00rootroot00000000000000Methane, water mixture ==================== This example contains a mixture of water(SPCE) and methane. The methane molecules use OPLSAA force-field, but the water molecules do not. The water molecules were initially arranged in a rectangular lattice. The methane molecules were also arranged in a lattice, and were shifted to avoid overlap with the water molecules. *(Alternatively, you can create a single lattice and specify the number of water and methane molecules you want in it using moltemplate's "new random([],[])" command, which is explained in [the manual](http://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1). This gives you more control over the concentration of each ingredient. You can also use PACKMOL to create random mixtures of molecules.)* ## Details The methane molecules in this example use the OPLSAA force-field. This means that the database of force-field parameters in the [oplsaa2024.lt file](../../../../moltemplate/force_fields/oplsaa2024.lt) will be used to generate angles, dihedrals, and impropers. The [methane.lt file](moltemplate_files/methane.lt) contains these lines which refer to OPLSAA: ``` import "oplsaa2024.lt" Methane inherits OPLSAA { ... } # (see "methane.lt") ``` However the "SPCE" (water) molecules does NOT use a database to look up the force-field parameters for this tiny molecule. Instead, the [spce.lt file](moltemplate_files/spce.lt) declares all of the angle interactions, atom properties and force-field parameters for water explicitly. (Consequently, it makes no mention of "OPLSAA".) ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Customizing atomic charges LAMMPS provides two different methods to specify atomic charges: 1) Specify charges in a DATA file (eg "system.data") 2) Specify them using "set" commands This is a complicated example because *both* methods were used. This is because some of the atoms use the OPLSAA force field, and others do not. Since the SPC/E water molecules do *not* use the OPLSAA force field, their charges are specified in the ordinary way (ie. in the "Data Atoms" section of the ["spce.lt"](moltemplate_files/spce.lt) file). (After running moltemplate.sh, this information will be written to the "Atoms" section of the "system.data" file created by moltemplate.) However the charges of atoms belonging to molecules that use the OPLSAA force field (such as methane, in this example) are determined by their @atom types *(according to a lookup table located at the beginning of the ["oplsaa2024.lt"](../../../moltemplate/force_fields/oplsaa2024.lt) file)*. After running moltemplate.sh, this information will be written to the the "system.in.charges" file created by moltemplate. For these OPLSAA atom types, we never bother to specify their charges in the "Data Atoms" section. The information in the "system.in.charges" file overrides it, since LAMMPS reads it after reading the "system.data" file. (See the ["run.in.nvt"](run.in.nvt) file for details.) **This can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions how to customize atomic charges. README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300343160ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPCE+methane # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_run.sh000077500000000000000000000026731505070741300304360ustar00rootroot00000000000000# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_setup.sh000077500000000000000000000035511505070741300307660ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # --- OPTIONAL: --- # You can also check for missing angle,dihedral params this way: # moltemplate.sh -checkff system.lt # # You can also check for alternative possible OPLSAA parameters this way: # moltemplate.sh system.lt -report-duplicates bytype __ # This will check to make sure that there was no ambiguity in the OPLSAA # force-field parameters. Unfortunately, if you do that, moltemplate # will create a "warning_duplicate_dihedrals.txt" which often contains # more spurious warnings than you could possibly hope to read. Most # OPLSAA molecule builder programs do not warn you about these ambiguities. # Moltemplate does warn you, but in my experience, it's often not worth the # trouble to worry about them. Just use: "moltemplate.sh system.lt" # --- OPTIONAL: --- # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. # Optional: # If any warnings were generated, move them to the parent folder # (so they get noticed). mv -f warning*.txt ../ 2> /dev/null cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/README_visualize.txt000066400000000000000000000055311505070741300320430ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_files/000077500000000000000000000000001505070741300317535ustar00rootroot00000000000000methane.lt000066400000000000000000000023051505070741300336560ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_filesimport "oplsaa2024.lt" # The "oplsaa2024.lt" file defines these atom types: # @atom:138 CH4 C: methane mod 1/2020 # @atom:140 H H: alkanes # The "oplsaa2024.lt" file is located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # If you want to customize oplsaa2024.lt, download it and copy it to this folder. Methane inherits OPLSAA { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:c $mol:. @atom:138 0.0 0.000000 0.000000 0.000000 $atom:h1 $mol:. @atom:140 0.0 0.000000 0.000000 1.089000 $atom:h2 $mol:. @atom:140 0.0 1.026719 0.000000 -0.363000 $atom:h3 $mol:. @atom:140 0.0 -0.513360 -0.889165 -0.363000 $atom:h4 $mol:. @atom:140 0.0 -0.513360 0.889165 -0.363000 } # Charges will be assigned by OPLSAA2008, so we leave them 0.0 here. # # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. # The "." simply means this molecule is not a part of a larger molecule.) write('Data Bond List') { $bond:ch1 $atom:c $atom:h1 $bond:ch2 $atom:c $atom:h2 $bond:ch3 $atom:c $atom:h3 $bond:ch4 $atom:c $atom:h4 } } # Methane system.lt000066400000000000000000000033101505070741300335560ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/moltemplate_filesimport "methane.lt" # <- defines the "Methane" molecule type (uses OPLSAA) import "spce_oplsaa2024.lt" # <- defines the "SPCE" (water) molecule type. # Note: The "spc_oplsaa2024.lt" file is located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # (If you want to customize it, you can download it and copy it to this folder.) # Periodic boundary conditions: write_once("Data Boundary") { 0.0 41.50 xlo xhi 0.0 41.50 ylo yhi 0.0 41.50 zlo zhi } # The next command generates a (rather dense) cubic lattice with # spacing 3.45 Angstroms. (The pressure must be equilibrated later.) waters = new SPCE [12].move(0.00, 0.00, 3.45) [12].move(0.00, 3.45, 0.00) [12].move(3.45, 0.00, 0.00) # Now add methane molecules: methanes = new Methane [4].move(0, 0, 10.35) [4].move(0, 10.35, 0) [4].move(10.35, 0, 0) # Move the methane molecules slightly to reduce overlap with the water methanes[*][*][*].move(1.725, 1.725, 1.725) # Note1: You can use the "new random" command to create mixtures of different # molecule types containing an arbitrary number of molecules arranged on # a periodic lattice. (This works if all molecules have similar size.) # See manual (ch8.9.1): https://moltemplate.org/doc/moltemplate_manual.pdf # Note2: More generally you can use PACKMOL to create mixtures of molecules. # It allows us to omit the coordinates and .move() commands. And you can # specify the number of molecules you want more precisely. See example: # https://github.com/jewettaij/moltemplate/tree/master/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/ moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.npt000066400000000000000000000025501505070741300302040ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters include "system.in.charges" # load the charge of each atom # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- unfix fShakeSPCE # Disable SHAKE during minimization and pressure equilibr minimize 1.0e-4 1.0e-6 100000 400000 # Optional: write the coordinates after minimization write_data "system_after_min.data" # -- simulation protocol -- timestep 1.0 dump 1 all custom 2000 traj_npt.lammpstrj id mol type x y z ix iy iz # Turn on the barostat and thermostat fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 thermo 100 run 100000 write_data "system_after_npt.data" moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterSPCE+methane/run.in.nvt000066400000000000000000000027611505070741300302160ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters include "system.in.charges" # load the charge of each atom # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 2.0 thermo 100 dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 #thermo_modify flush yes run 1000000 write_data "system_after_nvt.data" moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP3P+methane/000077500000000000000000000000001505070741300263535ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP3P+methane/README.md000066400000000000000000000070151505070741300276350ustar00rootroot00000000000000Methane, water mixture ==================== This example contains a mixture of water(SPCE) and methane. The methane molecules use OPLSAA force-field, but the water molecules do not. The water molecules were initially arranged in a rectangular lattice. The methane molecules were also arranged in a lattice, and were shifted to avoid overlap with the water molecules. *(Alternatively, you can create a single lattice and specify the number of water and methane molecules you want in it using moltemplate's "new random([],[])" command, which is explained in [the manual](http://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1). This gives you more control over the concentration of each ingredient. You can also use PACKMOL to create random mixtures of molecules.)* ## Details The methane molecules in this example use the OPLSAA force-field. This means that the database of force-field parameters in the [oplsaa2024.lt file](../../../../moltemplate/force_fields/oplsaa2024.lt) will be used to generate angles, dihedrals, and impropers. The [methane.lt file](moltemplate_files/methane.lt) contains these lines which refer to OPLSAA: ``` import "oplsaa2024.lt" Methane inherits OPLSAA { ... } # (see "methane.lt") ``` However the "SPCE" (water) molecules does NOT use a database to look up the force-field parameters for this tiny molecule. Instead, the [spce.lt file](moltemplate_files/spce.lt) declares all of the angle interactions, atom properties and force-field parameters for water explicitly. (Consequently, it makes no mention of "OPLSAA".) ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Customizing atomic charges LAMMPS provides two different methods to specify atomic charges: 1) Specify charges in a DATA file (eg "system.data") 2) Specify them using "set" commands This is a complicated example because *both* methods were used. This is because some of the atoms use the OPLSAA force field, and others do not. Since the SPC/E water molecules do *not* use the OPLSAA force field, their charges are specified in the ordinary way (ie. in the "Data Atoms" section of the ["spce.lt"](moltemplate_files/spce.lt) file). (After running moltemplate.sh, this information will be written to the "Atoms" section of the "system.data" file created by moltemplate.) However the charges of atoms belonging to molecules that use the OPLSAA force field (such as methane, in this example) are determined by their @atom types *(according to a lookup table located at the beginning of the ["oplsaa2024.lt"](../../../moltemplate/force_fields/oplsaa2024.lt) file)*. After running moltemplate.sh, this information will be written to the the "system.in.charges" file created by moltemplate. For these OPLSAA atom types, we never bother to specify their charges in the "Data Atoms" section. The information in the "system.in.charges" file overrides it, since LAMMPS reads it after reading the "system.data" file. (See the ["run.in.nvt"](run.in.nvt) file for details.) **This can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions how to customize atomic charges. README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300344230ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP3P+methane # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP3P+methane/README_run.sh000077500000000000000000000026731505070741300305430ustar00rootroot00000000000000# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP3P+methane/README_setup.sh000077500000000000000000000035511505070741300310730ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # --- OPTIONAL: --- # You can also check for missing angle,dihedral params this way: # moltemplate.sh -checkff system.lt # # You can also check for alternative possible OPLSAA parameters this way: # moltemplate.sh system.lt -report-duplicates bytype __ # This will check to make sure that there was no ambiguity in the OPLSAA # force-field parameters. Unfortunately, if you do that, moltemplate # will create a "warning_duplicate_dihedrals.txt" which often contains # more spurious warnings than you could possibly hope to read. Most # OPLSAA molecule builder programs do not warn you about these ambiguities. # Moltemplate does warn you, but in my experience, it's often not worth the # trouble to worry about them. Just use: "moltemplate.sh system.lt" # --- OPTIONAL: --- # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. # Optional: # If any warnings were generated, move them to the parent folder # (so they get noticed). mv -f warning*.txt ../ 2> /dev/null cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP3P+methane/README_visualize.txt000066400000000000000000000055311505070741300321500ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP3P+methane/moltemplate_files/000077500000000000000000000000001505070741300320605ustar00rootroot00000000000000methane.lt000066400000000000000000000023051505070741300337630ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP3P+methane/moltemplate_filesimport "oplsaa2024.lt" # The "oplsaa2024.lt" file defines these atom types: # @atom:138 CH4 C: methane mod 1/2020 # @atom:140 H H: alkanes # The "oplsaa2024.lt" file is located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # If you want to customize oplsaa2024.lt, download it and copy it to this folder. Methane inherits OPLSAA { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:c $mol:. @atom:138 0.0 0.000000 0.000000 0.000000 $atom:h1 $mol:. @atom:140 0.0 0.000000 0.000000 1.089000 $atom:h2 $mol:. @atom:140 0.0 1.026719 0.000000 -0.363000 $atom:h3 $mol:. @atom:140 0.0 -0.513360 -0.889165 -0.363000 $atom:h4 $mol:. @atom:140 0.0 -0.513360 0.889165 -0.363000 } # Charges will be assigned by OPLSAA2008, so we leave them 0.0 here. # # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. # The "." simply means this molecule is not a part of a larger molecule.) write('Data Bond List') { $bond:ch1 $atom:c $atom:h1 $bond:ch2 $atom:c $atom:h2 $bond:ch3 $atom:c $atom:h3 $bond:ch4 $atom:c $atom:h4 } } # Methane system.lt000066400000000000000000000033211505070741300336650ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP3P+methane/moltemplate_filesimport "tip3p_2004_oplsaa2024.lt" # <- defines the "SPCE" (water) molecule type. import "methane.lt" # <- defines the "Methane" molecule type # Note: The "tip3p_2004_oplsaa2024.lt" file is located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # (If you want to customize it, you can download it and copy it to this folder.) # Periodic boundary conditions: write_once("Data Boundary") { 0.0 41.50 xlo xhi 0.0 41.50 ylo yhi 0.0 41.50 zlo zhi } # The next command generates a (rather dense) cubic lattice with # spacing 3.45 Angstroms. (The pressure must be equilibrated later.) waters = new TIP3P [12].move(0.00, 0.00, 3.45) [12].move(0.00, 3.45, 0.00) [12].move(3.45, 0.00, 0.00) # Now add methane molecules: methanes = new Methane [4].move(0, 0, 10.35) [4].move(0, 10.35, 0) [4].move(10.35, 0, 0) # Move the methane molecules slightly to reduce overlap with the water methanes[*][*][*].move(1.725, 1.725, 1.725) # Note1: You can use the "new random" command to create mixtures of different # molecule types containing an arbitrary number of molecules arranged on # a periodic lattice. (This works if all molecules have similar size.) # See manual (ch8.9.1): https://moltemplate.org/doc/moltemplate_manual.pdf # Note2: More generally you can use PACKMOL to create mixtures of molecules. # It allows us to omit the coordinates and .move() commands. And you can # specify the number of molecules you want more precisely. See example: # https://github.com/jewettaij/moltemplate/tree/master/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/ moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP3P+methane/run.in.npt000066400000000000000000000025511505070741300303120ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters include "system.in.charges" # load the charge of each atom # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- unfix fShakeTIP3P # Disable SHAKE during minimization and pressure equilibr minimize 1.0e-4 1.0e-6 100000 400000 # Optional: write the coordinates after minimization write_data "system_after_min.data" # -- simulation protocol -- timestep 1.0 dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz # Turn on the barostat and thermostat fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 thermo 100 run 100000 write_data "system_after_npt.data" moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP3P+methane/run.in.nvt000066400000000000000000000027611505070741300303230ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters include "system.in.charges" # load the charge of each atom # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 2.0 thermo 100 dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 #thermo_modify flush yes run 1000000 write_data "system_after_nvt.data" moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanol/000077500000000000000000000000001505070741300263665ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanol/NOT_WORKING_2024-12-06/000077500000000000000000000000001505070741300313405ustar00rootroot00000000000000README_2024-12-06.txt000066400000000000000000000014251505070741300340730ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanol/NOT_WORKING_2024-12-06There is something wrong with the "run.in.nvt" file in this example, so I moved it into this directory. - Today, when I ran a simulation using the (NVT) protocol in the "run.in.nvt" file (contained in this directory), the water molecules hardly move. - But when I ran the same simulation using the constant-pressure protocol (run.in.npt), the water molecules are much more mobile. I don't know why the NVT simulations are no longer working. This protocol used to work several years ago. (But I'm not surprised that it broke. The fixes that implement constraints have changed several times over the years.) I don't have time to dig into why this is happening today. If anyone figures out how to get this example working under NVT conditions, please contact me. -Andrew 2024-12-06 run.in.nvt000066400000000000000000000033571505070741300332330ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanol/NOT_WORKING_2024-12-06# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details.) # # 2) You must then run the minimization simulation beforehand using: # lmp_mpi -i run.in.min (assuming "lmp_mpi" is your lammps binary's name) # # 3) You must then run the pressure equilibration simulation beforehand using: # lmp_mpi -i run.in.npt (assuming "lmp_mpi" is your lammps binary's name) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- #read_data system.data <-commenting out #read_data system_after_min.data <-commenting out read_data system_after_npt.data # ------------------------------- Settings Section -------------------------- include system.in.settings #(define force fields and constraints) # ------------------------------- Run Section ------------------------------- # -- files containing trajectory data and other information -- thermo_style custom step temp pe etotal press vol epair ebond eangle edihed thermo_modify norm yes thermo 100 dump 1 all custom 100 traj_nvt.lammpstrj id mol type x y z ix iy iz # -- simulation protocol -- velocity all create 298.0 12345 # choose the starting velocities randomly timestep 1.0 group gRigid union gH2O gH2O group gFlexible subtract all gRigid fix fxRigid gH2O rigid/nve/small molecule fix fxFlexible gFlexible nve fix fxLanvegin all langevin 298 298 10000.0 48279 # (Note: fix nvt probably works too, instead of fix nve + fix langevin) run 1000000 write_data system_after_npt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanol/README.md000066400000000000000000000045231505070741300276510ustar00rootroot00000000000000TIP5P water, ethanol mixture ==================== This example of a mixture of rigid TIP5P water with an ordinary (flexible) molecule (ethanol) was contributed by Cheng Chen (Queen Mary University) on 2018-8-02. The ethanol molecules use the OPLSAA force-field, but the water molecules do not. The water molecules were initially arranged in a rectangular lattice. The ethanol molecules were also arranged in a lattice, and were shifted to avoid overlap with the water molecules. *(Alternatively, you can create a single lattice and specify the number of water and ethanol molecules you want in it using moltemplate's "new random([],[])" command, which is explained in [the manual](https://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1). This gives you more control over the concentration of each ingredient. You can also use PACKMOL to create random mixtures of molecules.)* The "fix rigid" command (or "fix rigid/nph/small") was used to integrate the equations of motion for the TIP5P molecule. A combination of "fix nve" and "fix langevin" was used to integrate the equations of motion for the flexible ethanol molecule. However there are multiple other ways to run these kinds of simulations. A combination of "fix rigid/npt/small" and "fix nvt" might also work (without "fix langevin"). For a discussion of alternative ways to simulate mixtures of flexible and rigid molecules, see the [run.in.npt](run.in.npt) file. ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional.) ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2024.lt"](../../../moltemplate/force_fields/oplsaa2024.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300344360ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanol # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanol/README_run.sh000077500000000000000000000015471505070741300305550ustar00rootroot00000000000000# --- Running LAMMPS --- # -- Prerequisites: -- # The 2 files "run.in.min", and "run.in.npt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min # minimization lmp_mpi -i run.in.npt # simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.min #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanol/README_setup.sh000077500000000000000000000035511505070741300311060ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # --- OPTIONAL: --- # You can also check for missing angle,dihedral params this way: # moltemplate.sh -checkff system.lt # # You can also check for alternative possible OPLSAA parameters this way: # moltemplate.sh system.lt -report-duplicates bytype __ # This will check to make sure that there was no ambiguity in the OPLSAA # force-field parameters. Unfortunately, if you do that, moltemplate # will create a "warning_duplicate_dihedrals.txt" which often contains # more spurious warnings than you could possibly hope to read. Most # OPLSAA molecule builder programs do not warn you about these ambiguities. # Moltemplate does warn you, but in my experience, it's often not worth the # trouble to worry about them. Just use: "moltemplate.sh system.lt" # --- OPTIONAL: --- # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. # Optional: # If any warnings were generated, move them to the parent folder # (so they get noticed). mv -f warning*.txt ../ 2> /dev/null cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanol/README_visualize.txt000066400000000000000000000055711505070741300321670ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.05 0.14 -0.05} pbc box -shiftcenterrel {-0.05 0.14 -0.05} -width 0.5 -style tubes Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanol/WARNING.txt000066400000000000000000000015641505070741300302420ustar00rootroot00000000000000The protocols used to equilibrate pressure and temperature in "run.in.npt" as well as "run.in.nvt" have not been carefully tested. You will have to run a short simulation to confirm that the system has the correct energy and volume for a system under these conditions. (It might help to create a version of TIP5P water with very stiff springs which does not rely on "fix rigid" which can be simulated together with ethanol using a suitably small timestep. I apologize that we have not done this step for you already.) Also: These protocols have also not been tested for efficiency. Specifically, the flexible ethanol and rigid TIP5P molecules may diffuse at vastly different rates due to the fact that different computer code is used to integrate their equations of motion. Please send corrections or suggestions to jewett.aij -at- gmail dot com (and/or submit a pull-request). moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanol/moltemplate_files/000077500000000000000000000000001505070741300320735ustar00rootroot00000000000000ethanol.lt000066400000000000000000000037501505070741300340140ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanol/moltemplate_filesimport "oplsaa2024.lt" # The "oplsaa2024.lt" file defines these atom types: # @atom:54 charge -0.18 "C - CT | n-CH3 C: alkane" # @atom:60 charge 0.06 "H - HC | H: alkanes" # @atom:154 charge -0.683 "O - OH | O: mono alcohols" # @atom:155 charge 0.418 "H - HO | H(O): mono alcohols" # @atom:157 charge 0.145 "C - CT | C: CH3 & CH2, prim. alcohols # @atom:176 charge 0.06 "H - HC | H(CXOH): diols, triols OPLS/2020" # The "oplsaa2024.lt" file is located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # If you want to customize oplsaa2024.lt, download it and copy it to this folder. Ethanol inherits OPLSAA { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:o $mol:. @atom:154 0.0 1.2322305822 -0.2731895077 -0.1276123902 $atom:h $mol:. @atom:155 0.0 1.2473876659 -0.8998737590 0.6150681570 $atom:c1 $mol:. @atom:157 0.0 0.0849758188 0.5590385475 0.0510545434 $atom:h11 $mol:. @atom:176 0.0 0.1506137362 1.1200249874 0.9943015309 $atom:h12 $mol:. @atom:176 0.0 0.1316093068 1.2841805400 -0.7645223601 $atom:c2 $mol:. @atom:54 0.0 -1.2129704155 -0.2295285634 -0.0097156258 $atom:h21 $mol:. @atom:60 0.0 -1.2655910941 -0.9539857247 0.8097953440 $atom:h22 $mol:. @atom:60 0.0 -1.2737541560 -0.7748626513 -0.9540587845 $atom:h23 $mol:. @atom:60 0.0 -2.0801425360 0.4329727646 0.0722817289 } # Charges will be assigned by OPLSAA, so we can leave them 0.0 here. # # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. # The "." simply means this molecule is not a part of a larger molecule.) write('Data Bond List') { $bond:oh $atom:o $atom:h $bond:c1hO $atom:c1 $atom:o $bond:c1h11 $atom:c1 $atom:h11 $bond:c1h12 $atom:c1 $atom:h12 $bond:c1c2 $atom:c1 $atom:c2 $bond:c2h21 $atom:c2 $atom:h21 $bond:c2h22 $atom:c2 $atom:h22 $bond:c2h23 $atom:c2 $atom:h23 } } # Ethanol system.lt000066400000000000000000000030531505070741300337020ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanol/moltemplate_filesimport "ethanol.lt" # <-defines the "Ethanol" molecule type import "tip5p_oplsaa2024.lt" # <-defines the "TIP5P" (water) molecule type # Note: The "tip5p_oplsaa2024.lt" file is located at: # https://github.com/jewettaij/moltemplate/tree/master/moltemplate/force_fields/ # (If you want to customize it, you can download it and copy it to this folder.) # Periodic boundary conditions: write_once("Data Boundary") { 0.0 27.6 xlo xhi 0.0 27.6 ylo yhi 0.0 27.6 zlo zhi } waters = new TIP5P [8].move(0.00, 0.00, 3.45) [8].move(0.00, 3.45, 0.00) [8].move(3.45, 0.00, 0.00) ethanols = new Ethanol [4].move(0.0, 0.0, 6.9) [4].move(0.0, 6.9, 0.0) [4].move(6.9, 0.0, 0.0) # move the methanol molecules slightly to avoid overlap with the water molecules ethanols[*][*][*].move(1.725, 1.725, 1.725) # Note1: You can use the "new random" command to create mixtures of different # molecule types containing an arbitrary number of molecules arranged on # a periodic lattice. (This works if all molecules have similar size.) # See manual (ch8.9.1): https://moltemplate.org/doc/moltemplate_manual.pdf # Note2: More generally you can use PACKMOL to create mixtures of molecules. # It allows us to omit the coordinates and .move() commands. And you can # specify the number of molecules you want more precisely. See example: # https://github.com/jewettaij/moltemplate/tree/master/examples/all_atom/force_field_OPLSAA/ethylene+benzene_PACKMOL/ moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanol/run.in.min000066400000000000000000000022061505070741300303040ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (See README_setup.sh for details.) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- files containing trajectory data and other information -- thermo_style custom step temp pe etotal epair ebond eangle edihed thermo_modify norm yes thermo 100 dump 1 all custom 1000 traj_min.lammpstrj id mol type x y z ix iy iz # -- minimization protocol -- timestep 0.05 group gRigid union gH2O gH2O group gFlexible subtract all gRigid fix fxRigid gH2O rigid/nve/small molecule fix fxFlexible gFlexible nve/limit 0.0001 fix fxLanvegin all langevin 298 0 10.0 48279 run 10000 write_data system_after_min.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanol/run.in.npt000066400000000000000000000110521505070741300303210ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (See README_setup.sh for details.) # # 2) You must then run the minimization simulation beforehand using: # lmp_mpi -i run.in.min (assuming "lmp_mpi" is your lammps binary's name) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- #read_data system.data <-commenting out. use minimized conformation instead read_data system_after_min.data # ------------------------------- Settings Section -------------------------- include system.in.settings #(define force fields and constraints) # ------------------------------- Run Section ------------------------------- # -- files containing trajectory data and other information -- thermo_style custom step temp pe ke etotal press vol epair ebond eangle edihed thermo_modify norm yes thermo 100 dump 1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz # -- simulation protocol -- velocity all create 298.0 12345 # choose the starting velocities randomly timestep 1.0 group gRigid union gH2O gH2O group gFlexible subtract all gRigid # Give each atom a random initial velocity consistent with a system at 298K. velocity all create 298.0 12345 fix fxRigid gH2O rigid/nph/small molecule iso 1 1 1000 fix fxFlexible gFlexible nve fix fxLanvegin all langevin 298 298 10000.0 48279 run 100000 write_data system_after_npt.data # NOTE: # The following alternate protocol seems to agree with the protocol used above: # (but this observation was based on an extremely short simulation) # # fix fxRigid gH2O rigid/npt/small molecule temp 298 298 100 iso 1 1 1000 # fix fxFlexible gFlexible nvt temp 298 298 100.0 # # ~=297, ~=0.45, ~=0, ~=21900 (based on 10000 steps) # # # # # AVOID THESE PROTOCOLS FOR SIMULATIONS CONTAINING RIGID & FLEXIBLE MOLECULES: # 1) # fix fxRigid gH2O rigid/nvt/small molecule temp 298 298 100 # fix fxFlexible gFlexible npt temp 298 298 100.0 iso 1 1 1000 # (System behaves as if being compressed) # ~=295, ~=0.46, ~=10000, ~=16500 (based on 10000steps)# 2) # fix fxRigid gH2O rigid/nve/small molecule # fix fxFlexible gFlexible nph iso 1 1 1000 # fix fxLanvegin all langevin 298 298 5000.0 48279 # (System behaves as if compressed. Temperature is elevated) # ~=315, ~=0.48, ~=11000, ~=17000 (based on 10000steps) # 3) # fix fxRigid gH2O rigid/npt/small molecule temp 298 298 100 iso 1 1 1000 # fix fxFlexible gFlexible nve # (System behaves as it would at a lower temperature) # ~=241, ~=0.36, ~=0, ~=20800 (based on 10000steps) # 4) # fix fxRigid gH2O rigid/nve/small molecule langevin 298 298 5000.0 48279 # fix fxFlexible gFlexible nph iso 1 1 1000 # fix fxLanvegin gFlexible langevin 298 298 5000.0 48279 # (System behaves as if compressed. Temperature is elevated) # ~=315, ~=0.48, ~=10000, ~=17000 (based on 10000steps) # 5) # fix fxRigid gH2O rigid/nph/small molecule iso 1 1 1000 # fix fxFlexible gFlexible nvt temp 298 298 100.0 # (system behaves as it would at a higher temperature) # ~=355, ~=55, ~=0, ~=30000 (based on 10000 steps) # # # # # EXCERPT from "https://lammps.sandia.gov/doc/fix_rigid.html" # "If you with to perform NPT or NPH dynamics (barostatting), you cannot # use both fix npt and the NPT or NPH rigid styles. This is because there # can be one fix which monitors the global pressure and changes the # simulation box dimensions. So you have 3 choices: # # Use one of the 4 NPT or NPH styles for the rigid bodies. Use the dilate all # option so that it will dilate the positions of the non-rigid particles as well # # Use fix nvt (or any other thermostat) for the non-rigid particles. # Use fix npt for the group of non-rigid particles. Use the dilate all option # so that it will dilate the center-of-mass positions of the rigid bodies as # well. Use one of the 4 NVE or 2 NVT rigid styles for the rigid bodies. # # Use fix press/berendsen to compute the pressure and change the box dimensions. # Use one of the 4 NVE or 2 NVT rigid styles for the rigid bodies. Use fix nvt # (or any other thermostat) for the non-rigid particles. # # In all case, the rigid bodies and non-rigid particles both contribute to # the global pressure and the box is scaled the same by any of the # barostatting fixes." warning_duplicate_dihedrals.txt000066400000000000000000002206001505070741300345660ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/waterTIP5P+ethanolDuplicate dihedrals detected involving atoms: $/atom:ethanols[3][3][3]/h $/atom:ethanols[3][3][3]/o $/atom:ethanols[3][3][3]/c1 $/atom:ethanols[3][3][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][3][3]/h $/atom:ethanols[3][3][3]/o $/atom:ethanols[3][3][3]/c1 $/atom:ethanols[3][3][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][3][2]/h $/atom:ethanols[3][3][2]/o $/atom:ethanols[3][3][2]/c1 $/atom:ethanols[3][3][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][3][2]/h $/atom:ethanols[3][3][2]/o $/atom:ethanols[3][3][2]/c1 $/atom:ethanols[3][3][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][3][1]/h $/atom:ethanols[3][3][1]/o $/atom:ethanols[3][3][1]/c1 $/atom:ethanols[3][3][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][3][1]/h $/atom:ethanols[3][3][1]/o $/atom:ethanols[3][3][1]/c1 $/atom:ethanols[3][3][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][3][0]/h $/atom:ethanols[3][3][0]/o $/atom:ethanols[3][3][0]/c1 $/atom:ethanols[3][3][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][3][0]/h $/atom:ethanols[3][3][0]/o $/atom:ethanols[3][3][0]/c1 $/atom:ethanols[3][3][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][2][3]/h $/atom:ethanols[3][2][3]/o $/atom:ethanols[3][2][3]/c1 $/atom:ethanols[3][2][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][2][3]/h $/atom:ethanols[3][2][3]/o $/atom:ethanols[3][2][3]/c1 $/atom:ethanols[3][2][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][2][2]/h $/atom:ethanols[3][2][2]/o $/atom:ethanols[3][2][2]/c1 $/atom:ethanols[3][2][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][2][2]/h $/atom:ethanols[3][2][2]/o $/atom:ethanols[3][2][2]/c1 $/atom:ethanols[3][2][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][2][1]/h $/atom:ethanols[3][2][1]/o $/atom:ethanols[3][2][1]/c1 $/atom:ethanols[3][2][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][2][1]/h $/atom:ethanols[3][2][1]/o $/atom:ethanols[3][2][1]/c1 $/atom:ethanols[3][2][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][2][0]/h $/atom:ethanols[3][2][0]/o $/atom:ethanols[3][2][0]/c1 $/atom:ethanols[3][2][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][2][0]/h $/atom:ethanols[3][2][0]/o $/atom:ethanols[3][2][0]/c1 $/atom:ethanols[3][2][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][1][3]/h $/atom:ethanols[3][1][3]/o $/atom:ethanols[3][1][3]/c1 $/atom:ethanols[3][1][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][1][3]/h $/atom:ethanols[3][1][3]/o $/atom:ethanols[3][1][3]/c1 $/atom:ethanols[3][1][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][1][2]/h $/atom:ethanols[3][1][2]/o $/atom:ethanols[3][1][2]/c1 $/atom:ethanols[3][1][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][1][2]/h $/atom:ethanols[3][1][2]/o $/atom:ethanols[3][1][2]/c1 $/atom:ethanols[3][1][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][1][1]/h $/atom:ethanols[3][1][1]/o $/atom:ethanols[3][1][1]/c1 $/atom:ethanols[3][1][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][1][1]/h $/atom:ethanols[3][1][1]/o $/atom:ethanols[3][1][1]/c1 $/atom:ethanols[3][1][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][1][0]/h $/atom:ethanols[3][1][0]/o $/atom:ethanols[3][1][0]/c1 $/atom:ethanols[3][1][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][1][0]/h $/atom:ethanols[3][1][0]/o $/atom:ethanols[3][1][0]/c1 $/atom:ethanols[3][1][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][0][3]/h $/atom:ethanols[3][0][3]/o $/atom:ethanols[3][0][3]/c1 $/atom:ethanols[3][0][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][0][3]/h $/atom:ethanols[3][0][3]/o $/atom:ethanols[3][0][3]/c1 $/atom:ethanols[3][0][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][0][2]/h $/atom:ethanols[3][0][2]/o $/atom:ethanols[3][0][2]/c1 $/atom:ethanols[3][0][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][0][2]/h $/atom:ethanols[3][0][2]/o $/atom:ethanols[3][0][2]/c1 $/atom:ethanols[3][0][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][0][1]/h $/atom:ethanols[3][0][1]/o $/atom:ethanols[3][0][1]/c1 $/atom:ethanols[3][0][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][0][1]/h $/atom:ethanols[3][0][1]/o $/atom:ethanols[3][0][1]/c1 $/atom:ethanols[3][0][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][0][0]/h $/atom:ethanols[3][0][0]/o $/atom:ethanols[3][0][0]/c1 $/atom:ethanols[3][0][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[3][0][0]/h $/atom:ethanols[3][0][0]/o $/atom:ethanols[3][0][0]/c1 $/atom:ethanols[3][0][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][3][3]/h $/atom:ethanols[2][3][3]/o $/atom:ethanols[2][3][3]/c1 $/atom:ethanols[2][3][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][3][3]/h $/atom:ethanols[2][3][3]/o $/atom:ethanols[2][3][3]/c1 $/atom:ethanols[2][3][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][3][2]/h $/atom:ethanols[2][3][2]/o $/atom:ethanols[2][3][2]/c1 $/atom:ethanols[2][3][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][3][2]/h $/atom:ethanols[2][3][2]/o $/atom:ethanols[2][3][2]/c1 $/atom:ethanols[2][3][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][3][1]/h $/atom:ethanols[2][3][1]/o $/atom:ethanols[2][3][1]/c1 $/atom:ethanols[2][3][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][3][1]/h $/atom:ethanols[2][3][1]/o $/atom:ethanols[2][3][1]/c1 $/atom:ethanols[2][3][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][3][0]/h $/atom:ethanols[2][3][0]/o $/atom:ethanols[2][3][0]/c1 $/atom:ethanols[2][3][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][3][0]/h $/atom:ethanols[2][3][0]/o $/atom:ethanols[2][3][0]/c1 $/atom:ethanols[2][3][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][2][3]/h $/atom:ethanols[2][2][3]/o $/atom:ethanols[2][2][3]/c1 $/atom:ethanols[2][2][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][2][3]/h $/atom:ethanols[2][2][3]/o $/atom:ethanols[2][2][3]/c1 $/atom:ethanols[2][2][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][2][2]/h $/atom:ethanols[2][2][2]/o $/atom:ethanols[2][2][2]/c1 $/atom:ethanols[2][2][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][2][2]/h $/atom:ethanols[2][2][2]/o $/atom:ethanols[2][2][2]/c1 $/atom:ethanols[2][2][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][2][1]/h $/atom:ethanols[2][2][1]/o $/atom:ethanols[2][2][1]/c1 $/atom:ethanols[2][2][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][2][1]/h $/atom:ethanols[2][2][1]/o $/atom:ethanols[2][2][1]/c1 $/atom:ethanols[2][2][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][2][0]/h $/atom:ethanols[2][2][0]/o $/atom:ethanols[2][2][0]/c1 $/atom:ethanols[2][2][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][2][0]/h $/atom:ethanols[2][2][0]/o $/atom:ethanols[2][2][0]/c1 $/atom:ethanols[2][2][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][1][3]/h $/atom:ethanols[2][1][3]/o $/atom:ethanols[2][1][3]/c1 $/atom:ethanols[2][1][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][1][3]/h $/atom:ethanols[2][1][3]/o $/atom:ethanols[2][1][3]/c1 $/atom:ethanols[2][1][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][1][2]/h $/atom:ethanols[2][1][2]/o $/atom:ethanols[2][1][2]/c1 $/atom:ethanols[2][1][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][1][2]/h $/atom:ethanols[2][1][2]/o $/atom:ethanols[2][1][2]/c1 $/atom:ethanols[2][1][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][1][1]/h $/atom:ethanols[2][1][1]/o $/atom:ethanols[2][1][1]/c1 $/atom:ethanols[2][1][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][1][1]/h $/atom:ethanols[2][1][1]/o $/atom:ethanols[2][1][1]/c1 $/atom:ethanols[2][1][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][1][0]/h $/atom:ethanols[2][1][0]/o $/atom:ethanols[2][1][0]/c1 $/atom:ethanols[2][1][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][1][0]/h $/atom:ethanols[2][1][0]/o $/atom:ethanols[2][1][0]/c1 $/atom:ethanols[2][1][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][0][3]/h $/atom:ethanols[2][0][3]/o $/atom:ethanols[2][0][3]/c1 $/atom:ethanols[2][0][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][0][3]/h $/atom:ethanols[2][0][3]/o $/atom:ethanols[2][0][3]/c1 $/atom:ethanols[2][0][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][0][2]/h $/atom:ethanols[2][0][2]/o $/atom:ethanols[2][0][2]/c1 $/atom:ethanols[2][0][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][0][2]/h $/atom:ethanols[2][0][2]/o $/atom:ethanols[2][0][2]/c1 $/atom:ethanols[2][0][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][0][1]/h $/atom:ethanols[2][0][1]/o $/atom:ethanols[2][0][1]/c1 $/atom:ethanols[2][0][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][0][1]/h $/atom:ethanols[2][0][1]/o $/atom:ethanols[2][0][1]/c1 $/atom:ethanols[2][0][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][0][0]/h $/atom:ethanols[2][0][0]/o $/atom:ethanols[2][0][0]/c1 $/atom:ethanols[2][0][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[2][0][0]/h $/atom:ethanols[2][0][0]/o $/atom:ethanols[2][0][0]/c1 $/atom:ethanols[2][0][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][3][3]/h $/atom:ethanols[1][3][3]/o $/atom:ethanols[1][3][3]/c1 $/atom:ethanols[1][3][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][3][3]/h $/atom:ethanols[1][3][3]/o $/atom:ethanols[1][3][3]/c1 $/atom:ethanols[1][3][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][3][2]/h $/atom:ethanols[1][3][2]/o $/atom:ethanols[1][3][2]/c1 $/atom:ethanols[1][3][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][3][2]/h $/atom:ethanols[1][3][2]/o $/atom:ethanols[1][3][2]/c1 $/atom:ethanols[1][3][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][3][1]/h $/atom:ethanols[1][3][1]/o $/atom:ethanols[1][3][1]/c1 $/atom:ethanols[1][3][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][3][1]/h $/atom:ethanols[1][3][1]/o $/atom:ethanols[1][3][1]/c1 $/atom:ethanols[1][3][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][3][0]/h $/atom:ethanols[1][3][0]/o $/atom:ethanols[1][3][0]/c1 $/atom:ethanols[1][3][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][3][0]/h $/atom:ethanols[1][3][0]/o $/atom:ethanols[1][3][0]/c1 $/atom:ethanols[1][3][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][2][3]/h $/atom:ethanols[1][2][3]/o $/atom:ethanols[1][2][3]/c1 $/atom:ethanols[1][2][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][2][3]/h $/atom:ethanols[1][2][3]/o $/atom:ethanols[1][2][3]/c1 $/atom:ethanols[1][2][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][2][2]/h $/atom:ethanols[1][2][2]/o $/atom:ethanols[1][2][2]/c1 $/atom:ethanols[1][2][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][2][2]/h $/atom:ethanols[1][2][2]/o $/atom:ethanols[1][2][2]/c1 $/atom:ethanols[1][2][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][2][1]/h $/atom:ethanols[1][2][1]/o $/atom:ethanols[1][2][1]/c1 $/atom:ethanols[1][2][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][2][1]/h $/atom:ethanols[1][2][1]/o $/atom:ethanols[1][2][1]/c1 $/atom:ethanols[1][2][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][2][0]/h $/atom:ethanols[1][2][0]/o $/atom:ethanols[1][2][0]/c1 $/atom:ethanols[1][2][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][2][0]/h $/atom:ethanols[1][2][0]/o $/atom:ethanols[1][2][0]/c1 $/atom:ethanols[1][2][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][1][3]/h $/atom:ethanols[1][1][3]/o $/atom:ethanols[1][1][3]/c1 $/atom:ethanols[1][1][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][1][3]/h $/atom:ethanols[1][1][3]/o $/atom:ethanols[1][1][3]/c1 $/atom:ethanols[1][1][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][1][2]/h $/atom:ethanols[1][1][2]/o $/atom:ethanols[1][1][2]/c1 $/atom:ethanols[1][1][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][1][2]/h $/atom:ethanols[1][1][2]/o $/atom:ethanols[1][1][2]/c1 $/atom:ethanols[1][1][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][1][1]/h $/atom:ethanols[1][1][1]/o $/atom:ethanols[1][1][1]/c1 $/atom:ethanols[1][1][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][1][1]/h $/atom:ethanols[1][1][1]/o $/atom:ethanols[1][1][1]/c1 $/atom:ethanols[1][1][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][1][0]/h $/atom:ethanols[1][1][0]/o $/atom:ethanols[1][1][0]/c1 $/atom:ethanols[1][1][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][1][0]/h $/atom:ethanols[1][1][0]/o $/atom:ethanols[1][1][0]/c1 $/atom:ethanols[1][1][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][0][3]/h $/atom:ethanols[1][0][3]/o $/atom:ethanols[1][0][3]/c1 $/atom:ethanols[1][0][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][0][3]/h $/atom:ethanols[1][0][3]/o $/atom:ethanols[1][0][3]/c1 $/atom:ethanols[1][0][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][0][2]/h $/atom:ethanols[1][0][2]/o $/atom:ethanols[1][0][2]/c1 $/atom:ethanols[1][0][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][0][2]/h $/atom:ethanols[1][0][2]/o $/atom:ethanols[1][0][2]/c1 $/atom:ethanols[1][0][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][0][1]/h $/atom:ethanols[1][0][1]/o $/atom:ethanols[1][0][1]/c1 $/atom:ethanols[1][0][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][0][1]/h $/atom:ethanols[1][0][1]/o $/atom:ethanols[1][0][1]/c1 $/atom:ethanols[1][0][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][0][0]/h $/atom:ethanols[1][0][0]/o $/atom:ethanols[1][0][0]/c1 $/atom:ethanols[1][0][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[1][0][0]/h $/atom:ethanols[1][0][0]/o $/atom:ethanols[1][0][0]/c1 $/atom:ethanols[1][0][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][3][3]/h $/atom:ethanols[0][3][3]/o $/atom:ethanols[0][3][3]/c1 $/atom:ethanols[0][3][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][3][3]/h $/atom:ethanols[0][3][3]/o $/atom:ethanols[0][3][3]/c1 $/atom:ethanols[0][3][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][3][2]/h $/atom:ethanols[0][3][2]/o $/atom:ethanols[0][3][2]/c1 $/atom:ethanols[0][3][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][3][2]/h $/atom:ethanols[0][3][2]/o $/atom:ethanols[0][3][2]/c1 $/atom:ethanols[0][3][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][3][1]/h $/atom:ethanols[0][3][1]/o $/atom:ethanols[0][3][1]/c1 $/atom:ethanols[0][3][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][3][1]/h $/atom:ethanols[0][3][1]/o $/atom:ethanols[0][3][1]/c1 $/atom:ethanols[0][3][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][3][0]/h $/atom:ethanols[0][3][0]/o $/atom:ethanols[0][3][0]/c1 $/atom:ethanols[0][3][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][3][0]/h $/atom:ethanols[0][3][0]/o $/atom:ethanols[0][3][0]/c1 $/atom:ethanols[0][3][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][2][3]/h $/atom:ethanols[0][2][3]/o $/atom:ethanols[0][2][3]/c1 $/atom:ethanols[0][2][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][2][3]/h $/atom:ethanols[0][2][3]/o $/atom:ethanols[0][2][3]/c1 $/atom:ethanols[0][2][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][2][2]/h $/atom:ethanols[0][2][2]/o $/atom:ethanols[0][2][2]/c1 $/atom:ethanols[0][2][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][2][2]/h $/atom:ethanols[0][2][2]/o $/atom:ethanols[0][2][2]/c1 $/atom:ethanols[0][2][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][2][1]/h $/atom:ethanols[0][2][1]/o $/atom:ethanols[0][2][1]/c1 $/atom:ethanols[0][2][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][2][1]/h $/atom:ethanols[0][2][1]/o $/atom:ethanols[0][2][1]/c1 $/atom:ethanols[0][2][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][2][0]/h $/atom:ethanols[0][2][0]/o $/atom:ethanols[0][2][0]/c1 $/atom:ethanols[0][2][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][2][0]/h $/atom:ethanols[0][2][0]/o $/atom:ethanols[0][2][0]/c1 $/atom:ethanols[0][2][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][1][3]/h $/atom:ethanols[0][1][3]/o $/atom:ethanols[0][1][3]/c1 $/atom:ethanols[0][1][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][1][3]/h $/atom:ethanols[0][1][3]/o $/atom:ethanols[0][1][3]/c1 $/atom:ethanols[0][1][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][1][2]/h $/atom:ethanols[0][1][2]/o $/atom:ethanols[0][1][2]/c1 $/atom:ethanols[0][1][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][1][2]/h $/atom:ethanols[0][1][2]/o $/atom:ethanols[0][1][2]/c1 $/atom:ethanols[0][1][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][1][1]/h $/atom:ethanols[0][1][1]/o $/atom:ethanols[0][1][1]/c1 $/atom:ethanols[0][1][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][1][1]/h $/atom:ethanols[0][1][1]/o $/atom:ethanols[0][1][1]/c1 $/atom:ethanols[0][1][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][1][0]/h $/atom:ethanols[0][1][0]/o $/atom:ethanols[0][1][0]/c1 $/atom:ethanols[0][1][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][1][0]/h $/atom:ethanols[0][1][0]/o $/atom:ethanols[0][1][0]/c1 $/atom:ethanols[0][1][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][0][3]/h $/atom:ethanols[0][0][3]/o $/atom:ethanols[0][0][3]/c1 $/atom:ethanols[0][0][3]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][0][3]/h $/atom:ethanols[0][0][3]/o $/atom:ethanols[0][0][3]/c1 $/atom:ethanols[0][0][3]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][0][2]/h $/atom:ethanols[0][0][2]/o $/atom:ethanols[0][0][2]/c1 $/atom:ethanols[0][0][2]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][0][2]/h $/atom:ethanols[0][0][2]/o $/atom:ethanols[0][0][2]/c1 $/atom:ethanols[0][0][2]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][0][1]/h $/atom:ethanols[0][0][1]/o $/atom:ethanols[0][0][1]/c1 $/atom:ethanols[0][0][1]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][0][1]/h $/atom:ethanols[0][0][1]/o $/atom:ethanols[0][0][1]/c1 $/atom:ethanols[0][0][1]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][0][0]/h $/atom:ethanols[0][0][0]/o $/atom:ethanols[0][0][0]/c1 $/atom:ethanols[0][0][0]/h12 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. Duplicate dihedrals detected involving atoms: $/atom:ethanols[0][0][0]/h $/atom:ethanols[0][0][0]/o $/atom:ethanols[0][0][0]/c1 $/atom:ethanols[0][0][0]/h11 ...of types: @/dihedral:OPLSAA/HC_CT_OH_HO__3 @/dihedral:OPLSAA/HC_CT_OH_HO__2 @/dihedral:OPLSAA/HC_CT_OH_HO__1 ...but only this dihedral type was kept: @/dihedral:OPLSAA/HC_CT_OH_HO__3 Was this the correct dihedral type for these atoms? If not, create an explicit dihedral interaction between those atoms in the "Data Dihedral" section of your molecule to override this choice. moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/000077500000000000000000000000001505070741300261215ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/README.md000066400000000000000000000012771505070741300274070ustar00rootroot00000000000000This directory contains a few examples of all-atom simulations that do *not* use force-fields. (Specifically, they do not use force-field rules to generate angle, dihedral, and improper interactions automatically.) Instead, in these examples, all of the angle, dihedral, and improper interactions (if any) were expicitly listed in the molecule definition files (along with the corresponding force field parameters). *(Note: Listing all the angles and dihedrals in a complex molecule manually is not feasible. The examples here that do contain molecules feature very simple molecules like water.)* ### Contact If you notice a problem with these examples, please report it. (jewett.aij @ gmail.com) moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/000077500000000000000000000000001505070741300330715ustar00rootroot00000000000000README.md000066400000000000000000000046061505070741300342770ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strainAluminum crystal under strain ============================= A simulation of a small alluminum crystal under high pressure. ### Images ## Details NOTE: This example requires the "Al99.eam.alloy" file. (It was not included in this directory because if its large size.) As of 2012-11, I was able to obtain it here: http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy Copy it to the directory containing this README file. This example shows an alternative way to setup the aluminum crystal loading simulation described here: https://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression.html by Mark Tschopp and Nathan R. Rhodes For additional backgroumd information, please consult that web page. In this example, I use moltemplate to build a "DATA" file for this system. (I can't think of a compelling reason to do this for simple simulations like this. But this approach might be useful if you want to artificially create unusual structures out of aluminum crystals, or mix them with other molecules. I created this example in response to a user request.) ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) This will create an ordinary LAMMPS dump file (traj.lammpstrj) that you can visualize with Ovito, VMD, or AtomEye. (See README_visualize.txt) It will also create a number of other files, such as: dump.comp_0.cfg dump.comp_500.cfg dump.comp_20000.cfg Al_comp_100.def1.txt The dump.comp_*.cfg files can be visualized using AtomEye if you have AtomEye and ImageJ installed. The procedure for doing this is explained in the original tutorial at: http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression The "Al_comp_100.def1.txt" file is a four-column text file containing: column 1: v_strain = (lx - v_L0)/v_L0 column 2: -pxx/10000 (diagonal components of the stress tensor) column 3: -pyy/10000 column 4: -pzz/10000 README_run.sh000077500000000000000000000013211505070741300351670ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain# --- Running LAMMPS --- # # -- Prerequisites: -- # The "run.in" input script depends on the following files which # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in # simulate the system at constant pressure # Note: The name of your lammps binary (eg "lmp_mpi") may vary. # If you have compiled the MPI version of lammps, you can run lammps in parallel # mpirun -np 4 lmp_mpi -i run.in # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000015631505070741300355330ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh -atomstyle full system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # We will also need the "Al99.eam.alloy" file: #cp -f Al99.eam.alloy ../ # This file was (can be) downloaded from: # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055311505070741300366070ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/images/000077500000000000000000000000001505070741300343365ustar00rootroot00000000000000AlCell_LR.jpg000066400000000000000000000044741505070741300365230ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/imagesJFIFHHC       C OP /:ַksm4T>JƌÀ=;^ܛL?++-52kv.Qtr2.c5{ŚZ>}"@OõF3yǙK]!(%ď ? @ɢrk\Ru4 ^WD^ڝFwTbOK*nbQ o{|ΌU?L2&R;456VAN_hnt}#[ޖkҶQ;aƙ#g& 1A!2@CQ"BRa?v+ ŏը2fWJkK;Z܍ybyn,^=93Z(:; !1Aa"Q#$%23@cCTq?v3Q^+M\f^1;)S@Wv ZW}SGb٦PRC#g-I;Gk>)n\صɕq;&gF+o >Ãm5lZqȏT`'^ VZn!_=Ɲa}8sբR͓8|{F5mq$ 31N[Y+-Wr֕W52-ܣ")Vm? 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Rhodes # For additional backgroumd information, please consult that web page. # # In this example, I use moltemplate to build a "DATA" file for this system. # (I can't think of a compelling reason to do this for simple simulations like # this. But this approach might be useful if you want to artificially create # unusual structures out of aluminum crystals, or mix them with other molecules. # I created this example in response to a user request.) # # Use these commands to generate the LAMMPS input script and data file: moltemplate.sh system.lt # This will generate system.data, system.in.init, system.in.settings. # In addition to will need to download "Al99.eam.alloy" file. # (It was not included in this directory because if its large size.) # As of 2012-11, I was able to obtain it here: # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy al_cell.lt000066400000000000000000000033051505070741300404540ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files# "AlCell" defines the 4-atom FCC unit cell # of Aluminum (with a 4.05 angstrom spacing) AlCell { # AtomID MolID(IGNORE!) AtomType Charge X Y Z write("Data Atoms") { $atom:AlC $mol:... @atom:Al 0.0 0.000 0.000 0.000 $atom:AlX $mol:... @atom:Al 0.0 0.000 2.025 2.025 $atom:AlY $mol:... @atom:Al 0.0 2.025 0.000 2.025 $atom:AlZ $mol:... @atom:Al 0.0 2.025 2.025 0.000 } write_once("In Init") { units metal atom_style full # <- Requires each atom has a MolID and Charge. # This is not necessary. (Why use "full"? # The "full" atom style is useful if you want to # mix the aluminum with other molecules later. # Otherwise, just use "atom_style atomic", and # and remove the 2nd and 4th columns above.) pair_style eam/alloy } write_once("In Settings") { pair_coeff * * Al99.eam.alloy Al } write_once("Data Masses") { @atom:Al 27.0 } } # AlCell # Here is an alternate way to define AlCell # using "scale(4.05)" to select the lattice spacing: # #FccCell { # write("Data Atoms") { # $atom:AlC $mol:... @atom:Al 0.0 0.0 0.0 0.0 # $atom:AlX $mol:... @atom:Al 0.0 0.0 0.5 0.5 # $atom:AlY $mol:... @atom:Al 0.0 0.5 0.0 0.5 # $atom:AyZ $mol:... @atom:Al 0.0 0.5 0.5 0.0 # } # write_once("Data Masses") { # @atom:Al 27.0 # } # write_once("In Init") { # units metal # atom_style full # pair_style eam/alloy # } # write_once("In Settings") { # pair_coeff * * Al99.eam.alloy Al # } #} # #AlCell = FccCell.scale(4.05) # system.lt000066400000000000000000000014241505070741300404050ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/moltemplate_files import "al_cell.lt" # <- this defines the unit cell for aluminum # Periodic boundary conditions: write_once("Data Boundary") { 0.0 40.50 xlo xhi 0.0 40.50 ylo yhi 0.0 40.50 zlo zhi } # The next command generates an array of 10x10x10 AlCell unit cells with # spacing 4.05 Angstroms. unitcells = new AlCell [10].move(0.00, 0.00, 4.05) [10].move(0.00, 4.05, 0.00) [10].move(4.05, 0.00, 0.00) ################################################################ # The next command is not necessary: # create_var { $mol } # <-This forces all of the Al atoms in the crystal # # to share the same molecule ID number. # # Molecule ID numbers are not necessary. Ignore this. # moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain/run.in000066400000000000000000000042221505070741300342250ustar00rootroot00000000000000# ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # # The run-settings below were stolen from: # # http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression compute csym all centro/atom fcc compute peratom all pe/atom # EQUILIBRATION reset_timestep 0 timestep 0.001 velocity all create 300 12345 mom yes rot no fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 # Set thermo output thermo 1000 thermo_style custom step lx ly lz press pxx pyy pzz pe temp # Run for at least 10 picosecond (assuming 1 fs timestep) run 20000 unfix 1 # Store final cell length for strain calculations variable tmp equal "lx" variable L0 equal ${tmp} print "Initial Length, L0: ${L0}" ###################################### # DEFORMATION reset_timestep 0 fix 1 all npt temp 300 300 1 y 0 0 1 z 0 0 1 drag 1 variable srate equal 1.0e10 variable srate1 equal "-v_srate / 1.0e12" fix 2 all deform 1 x erate ${srate1} units box remap x # Output strain and stress info to file # for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] # p2, p3, p4 are in GPa variable strain equal "(lx - v_L0)/v_L0" variable p1 equal "v_strain" variable p2 equal "-pxx/10000" variable p3 equal "-pyy/10000" variable p4 equal "-pzz/10000" fix def1 all print 100 "${p1} ${p2} ${p3} ${p4}" file Al_comp_100.def1.txt screen no # Use cfg for AtomEye dump dAtomEye all cfg 250 dump.comp_*.cfg id type xs ys zs c_csym c_peratom fx fy fz dump_modify dAtomEye element Al # For users without AtomEye (like me), I decided to create a regular dump file: dump dCoords all custom 250 traj.lammpstrj id type x y z ix iy iz # Display thermo thermo 1000 thermo_style custom step v_strain temp v_p2 v_p3 v_p4 ke pe press run 20000 ###################################### # SIMULATION DONE print "All done" moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/ice_crystal_SPCE/000077500000000000000000000000001505070741300312345ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/ice_crystal_SPCE/README.md000066400000000000000000000054531505070741300325220ustar00rootroot00000000000000Ice Water (SPC/E) ============== This is an example of SPC/E water arranged in a hexagonal ice (1h) crystal. The oxygen atoms in 1h ice are arranged in a diamond lattice. However the orientation of the hydrogen atoms is an additional degree of freedom. There are numerous ways to arrange the hydrogen bond directions (which are similar in energy) while preserving the crystal morphology. Here I approximated 1h ice as periodic, and provided several different possible choices for the unit cell each (with different sizes and hydrogen bond arrangements). 1) [spce_ice_rect8.lt](moltemplate_files/spce_ice_rect8.lt) (containing 8 water molecules) 2) [spce_ice_rect16.lt](moltemplate_files/spce_ice_rect16.lt) (containing 16 water molecules) 3) [spce_ice_rect32.lt](moltemplate_files/spce_ice_rect32.lt) (containing 32 water molecules) The size of the final crystal is a multiple of its unit cell size. *(A procedure to create more realistic ice crystals with random hydrogen bond directions is outlined [below](#-More-realistic-configurations).)* #### Images Unit Cell (8 water molecules): Assembled crystal (3x2x2 unit cells): The number of water molecules in the simulation and and the simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ### Details Here I am using the SPC/E water model with long range electrostatics. ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) *(If you notice a problem with this example, please [report it](../README.md).)* ### More realistic configurations The configuration generated by either of these files is periodic. This should suffice for most applications. If you need to generate more realistic ice configurations (with truly random arrangements of hydrogen-bond directions), then you will need to run your own physics simulation to generate such a configuration. An efficient way to do that is to create the initial ice crystal using the approach described above. Then heat the system up at constant volume *while keeping the positions of the oxygen atoms immobilized*. Then gradually cool the system again. *This strategy was not used here.* (You can immobilize the oxygen atoms by using the LAMMPS "group" command to define a group containing all atoms *except* the oxygen atom types. Then use this group of atoms with the "fix nvt" command.) moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/ice_crystal_SPCE/README_run.sh000077500000000000000000000022121505070741300334110ustar00rootroot00000000000000# --- Running LAMMPS --- # -- Prerequisites: -- # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure # to be followed by lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation are ignored when beginning the simulation at constant volume. # This can be fixed. Read "run.in.nvt" for equilibration instructions.) # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt # or #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000012631505070741300336730ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/ice_crystal_SPCE# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh -atomstyle full system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055301505070741300347510ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/ice_crystal_SPCE ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 500 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/ice_crystal_SPCE/images/000077500000000000000000000000001505070741300325015ustar00rootroot00000000000000ice_rect8_crystal_3x2x2_LR.jpg000066400000000000000000000623341505070741300401050ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/ice_crystal_SPCE/imagesJFIFHHC       C  R @5/h>}d X\ @x yN.) xt6#HKc>s=f榈f X<`@/E.ך` A=jm+|vJ:S6Mdcಷ;9Jֲ{E1Eն9qf5c??ls_ÕS]|~j2i&DCeyTLoډ֝?2vj͖.㣮yu] TE T;3Q Vud*ˈ6lLQĪJa -=,_ԺyoN͞+uiwV\ *i9ˣTMM-G&/GV)D?6s;&ϜNiY}. ˕ҙ6VMr9nl Wmj}]|n6ȁa.䇺{Cc -[zkU"/E?O(n̦s9<>Ѐ"y}S"UPme毡CSֆ<sSKV71*OAzsX&Yiz[iŢ35.5bsn- S/ Մy)jh;Rʓg榨ʺز*Ň)Vhbx 9#gy<&~5>;@^[ħ!Ej .ن9vQ;5MC.g &ц͢!j2m?KtK1Ұy} rbo*t{Pkx,\=O`_Q|hBS@mhن<Yn]dO:e tZV!1G\; LLuN;:w[WQ]vtG]#m4@SsJ|Ahax +!?6:gZ:xdЦ$-pWhazD tMӌ{;mƂ־ڝH5,[^6yOЀ.ڮ%c.fA6TNlR.֡~WW9y[cQ߾td yTY43t:Vk 7NsdՁO^P:55 a_ 4y_"ꂫٵ@T<+B6 /h^yNgfOp @Gw dKy^R@_KV_[ 0VyAiB) @oSk&S0 @'h9'!0;VGH @/5 !140"#%236Fh/,zpyOZ<,sqs>91=UNzg!`9F_RbϑG3G%L'%UW>zEw=-~7 +=mЧ&c, G%0&GYU $eɢ$tj~rUW=eS^Q{ŋR|J/&',@Q^x*䃌|n(,#,N+UE FL)6A[H!|#-b`7IUq]NTlzm}~]\BmJ"|1|F9TƨvzF\Q; Đٛ\E!GCz FhM*rg:%łlyFO=^bEm?g˕Xۓ`ٰv-^llg\_%w#8ȶ )uGuښPaY4iTUر.8.co}J{aZ[zZͳ^"Vi{ҕ( 8cR UBE_e?b)E$+.'6g?dj:: QJiGܪ g]; Hfc+L}~Ӥscg^j%'$kifK&m|uv2 1@KZ@q8yi_:b$]a!vaj%(y cʛ&`J"P1Vd&b쟚J% j@'6Zk,;3t,cmj謅cɮd)[A`m-Bc8}YgӬ +j'6no7zqfXnϹ[U+c wNڍ8L/*z~9se&)fcF^E%x4NuN\[1sHzJJq͐hUvbUvB(y yglh  X;E 5J§l򤳀yyoc›T6˿ 8ҡ.$ZZ|qodU5mUEu;fx,Hs*(,9W5};n%n/qY%p*Wݨ;kkNOsɛ!L嵄)+A hq5T- u۰I0ť6lQ+͂,9 MevYg z60Ci 'UUMDGoM@pʈ\|jttSkX[08do谫5lzp4-ָ &{ɢ$68F7T"/ɑ9PCSԗ.c]E9N㝕yQDZǝyVQ.I—./k1ͤ8!1AQ 2a"B#0q$Rb?^PHjV5WW= Κ?+jX̵eOj+("|ڀ8yRЦՕ[^{s_DMnq*(&:މ4ĸpa{42r,(SF4޶ќҁI9 6#$醫j r-m qV'a9:HKm)`4 -lOp4#1( ^X[k0Zjm+s4`Mp0)oZZjq%$>- *[Kp. )q*p\Wf'A|BK^E(P#?N!DG\F|IKvs63b+Sqۆ9gV{>#.)a{TْxH[fbP*deB! uOP¥En<)%>Q :Pu[6iʁrihSjʱc1'SRy|rEڡ"Hs?g{輦u9-aȴuN0UϿqw㆛  \lR+&ҝI&ֈ)68(\T)lBRp|h⣙ ?zm1'; 7+=!yAO "T߿aFHԤX:WT4VF-% )V(%AD^qj %&SVJGcѵLJLr)ykXiW"˭Yۃhzاu} Scn➀JTT;?hSjȱc;F#h<%r`2!=֥RY5cqR #_ZIBk- mE*x$v+HudYTRS F͝/N8VrjDHJ[wρU!aNc\߉N([8ÃR}~/BBNԙSr=ooL"2w1-o'dmPb[qRGQJ? %[ q'[O6+Rv5uėm|#pʲ^kjQ>`T W-6P67nke ňj hScj=(yT5˟*u^[ ٱ^ع"Ns|63LMR+Wv쏻Hp|8gg/>J`\jx;]Rx=S͏5 & y kJj̉v}a 7Bݟ@ڠ rgI; nFʯ7}a5XlP@^QC q|ddœVı Pnd%W6$6I&ªguwcaߠNP7;lZ L4S2ڡB8ض•.u 0wcƓ |M9;J>`rït&# 2g8!bd<\YPz  eͱH36(mJ@q6yc[@A)*0S%2!hxڇRߒwbddI6;T*!|[oKD΂&I)Qwͅ~js=M9Q y׃9#TB P&쒩`WZSJdBy|~luy캦s*C&tJ IBL`=?4 +w~ƎX>H[&IMCt]Iݤz^dNN!9XH!,Qa>߯=AͩOۢaޠc4k`Hs2ѱmAJJ )!7HnO~y-gϖXTҪL21jbeD pq\itoՈLxpftiѴԅ }ۣ_rui=gJݟw6 1Nt &V^fˊuW.qN  !1Q"Aaq#2 BRbrs$304t5Ccd?FW@f%gygwMƞ? 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But the equilibrium bond # length ("1.0") and equilibrium angle ("109.47") does matter. LAMMPS # obtains these numbers from the bond_coeff and angle_coeff commands above. } write_once("In Constraints") { group spce type @atom:O @atom:H fix fRattleSPCE spce rattle 0.0001 10 100 b @bond:OH a @angle:HOH # Remember to put this command in your LAMMPS input script: # include system.in.constraints # ...after minimization and after all integration fixes } write_once("In Init") { # -- Default styles (for solo "SPCE" water) -- units real atom_style full # (Hybrid force fields were not necessary but are used for portability.) pair_style hybrid lj/charmm/coul/long 9.0 10.0 bond_style hybrid harmonic angle_style hybrid harmonic kspace_style pppm 0.0001 #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # end of definition of "SPCE" water molecule type spce_ice_rect16.lt000066400000000000000000000125531505070741300401670ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/ice_crystal_SPCE/moltemplate_files# This ice (1h) unit cell is rectangular and contains 16 water molecules. # (Coordinates and cell dimensions converted were from a PDB file.) # The dimensions of the unit cell (in Angstroms) are: 9.043 7.832 7.361 import "spce.lt" # <-- define the "SPCE" molecule SpceIceRect16 { # Create a 3-dimensional array of 16 water molecules wat = new SPCE[4][2][2] # Array indices will be correlated with position [xindex][yindex][zindex] # You can overwrite coordinates of atoms after they were created this way: # (Order is not important) # atom-ID molecule-ID atomType charge newX newY newZ write("Data Atoms") { $atom:wat[0][0][0]/o $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 $atom:wat[0][0][0]/h1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.322 2.144 1.970 $atom:wat[0][0][0]/h2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 3.545 1.970 $atom:wat[1][0][0]/o $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 $atom:wat[1][0][0]/h1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.711 $atom:wat[1][0][0]/h2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.371 1.711 $atom:wat[2][0][0]/o $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 $atom:wat[2][0][0]/h1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 $atom:wat[2][0][0]/h2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 2.611 3.291 $atom:wat[3][0][0]/o $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 $atom:wat[3][0][0]/h1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 $atom:wat[3][0][0]/h2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 1.305 0.390 $atom:wat[0][1][0]/o $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 $atom:wat[0][1][0]/h1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.940 5.688 1.711 $atom:wat[0][1][0]/h2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 5.221 0.390 $atom:wat[1][1][0]/o $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 $atom:wat[1][1][0]/h1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 4.200 6.059 1.970 $atom:wat[1][1][0]/h2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 $atom:wat[2][1][0]/o $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 $atom:wat[2][1][0]/h1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 $atom:wat[2][1][0]/h2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 4.287 1.711 $atom:wat[3][1][0]/o $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 $atom:wat[3][1][0]/h1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 $atom:wat[3][1][0]/h2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 $atom:wat[0][0][1]/o $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 $atom:wat[0][0][1]/h1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.144 5.391 $atom:wat[0][0][1]/h2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 2.611 4.070 $atom:wat[1][0][1]/o $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 $atom:wat[1][0][1]/h1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.651 $atom:wat[1][0][1]/h2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.972 $atom:wat[2][0][1]/o $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 $atom:wat[2][0][1]/h1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 $atom:wat[2][0][1]/h2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 3.545 5.391 $atom:wat[3][0][1]/o $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 $atom:wat[3][0][1]/h1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 $atom:wat[3][0][1]/h2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 0.371 5.651 $atom:wat[0][1][1]/o $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 $atom:wat[0][1][1]/h1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 0.322 5.688 5.651 $atom:wat[0][1][1]/h2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 4.287 5.651 $atom:wat[1][1][1]/o $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 $atom:wat[1][1][1]/h1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 2.582 6.059 5.391 $atom:wat[1][1][1]/h2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 $atom:wat[2][1][1]/o $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 $atom:wat[2][1][1]/h1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 $atom:wat[2][1][1]/h2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 5.221 6.972 $atom:wat[3][1][1]/o $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 $atom:wat[3][1][1]/h1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 $atom:wat[3][1][1]/h2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 } } # SpceIceRect16 # Credit goes to Martin Chaplin. # These coordinates were orignally downloaded from Martin Chaplin's # website: http://www.btinternet.com/~martin.chaplin/ice1h.html # ... and then they were stretched independently in the xy and z # directions in order to match the lattice parameters measured by # Rottger et al., # "Lattice constants and thermal expansion of H2O and D2O ice Ih" # between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 # I am using the lattice constants measured at temperature 265K # (and pressure=100Torr). spce_ice_rect32.lt000066400000000000000000000225731505070741300401700ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/ice_crystal_SPCE/moltemplate_files# This ice (1h) unit cell is rectangular and contains 32 water molecules. # (Coordinates and cell dimensions converted were from a PDB file.) # The dimensions of the unit cell (in Angstroms) are: 9.043 15.663 7.361 import "spce.lt" # <-- define the "SPCE" molecule SpceIceRect32 { # Create a 3-dimensional array of 32 water molecules wat = new SPCE[4][4][2] # Array indices will be correlated with position [xindex][yindex][zindex] # You can overwrite coordinates of atoms after they were created this way: # (Order is not important) # atom-ID molecule-ID atomType charge newX newY newZ write("Data Atoms") { $atom:wat[0][0][0]/o $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 $atom:wat[0][0][0]/h1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.322 2.144 1.970 $atom:wat[0][0][0]/h2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.291 $atom:wat[1][0][0]/o $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 $atom:wat[1][0][0]/h1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.711 $atom:wat[1][0][0]/h2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 1.305 0.390 $atom:wat[2][0][0]/o $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 $atom:wat[2][0][0]/h1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 $atom:wat[2][0][0]/h2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 3.545 1.970 $atom:wat[3][0][0]/o $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 $atom:wat[3][0][0]/h1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 $atom:wat[3][0][0]/h2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 0.371 1.711 $atom:wat[0][1][0]/o $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 $atom:wat[0][1][0]/h1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.940 5.688 1.711 $atom:wat[0][1][0]/h2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.287 1.711 $atom:wat[1][1][0]/o $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 $atom:wat[1][1][0]/h1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 4.200 6.059 1.970 $atom:wat[1][1][0]/h2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 $atom:wat[2][1][0]/o $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 $atom:wat[2][1][0]/h1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 $atom:wat[2][1][0]/h2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 5.221 0.390 $atom:wat[3][1][0]/o $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 $atom:wat[3][1][0]/h1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 $atom:wat[3][1][0]/h2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 $atom:wat[0][2][0]/o $mol:wat[0][2][0] @atom:SPCE/O -0.8476 1.131 10.443 2.300 $atom:wat[0][2][0]/h1 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 0.322 9.976 1.970 $atom:wat[0][2][0]/h2 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 1.131 11.377 1.970 $atom:wat[1][2][0]/o $mol:wat[1][2][0] @atom:SPCE/O -0.8476 3.391 9.137 1.381 $atom:wat[1][2][0]/h1 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 2.582 9.604 1.711 $atom:wat[1][2][0]/h2 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 3.391 8.203 1.711 $atom:wat[2][2][0]/o $mol:wat[2][2][0] @atom:SPCE/O -0.8476 5.652 10.443 2.300 $atom:wat[2][2][0]/h1 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 4.843 9.976 1.970 $atom:wat[2][2][0]/h2 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 5.652 10.443 3.291 $atom:wat[3][2][0]/o $mol:wat[3][2][0] @atom:SPCE/O -0.8476 7.912 9.137 1.381 $atom:wat[3][2][0]/h1 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.103 9.604 1.711 $atom:wat[3][2][0]/h2 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.912 9.137 0.390 $atom:wat[0][3][0]/o $mol:wat[0][3][0] @atom:SPCE/O -0.8476 1.131 13.053 1.381 $atom:wat[0][3][0]/h1 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.940 13.520 1.711 $atom:wat[0][3][0]/h2 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.131 13.053 0.390 $atom:wat[1][3][0]/o $mol:wat[1][3][0] @atom:SPCE/O -0.8476 3.391 14.358 2.300 $atom:wat[1][3][0]/h1 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 4.200 13.891 1.970 $atom:wat[1][3][0]/h2 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 3.391 15.292 1.970 $atom:wat[2][3][0]/o $mol:wat[2][3][0] @atom:SPCE/O -0.8476 5.652 13.053 1.381 $atom:wat[2][3][0]/h1 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 6.461 13.520 1.711 $atom:wat[2][3][0]/h2 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 5.652 12.119 1.711 $atom:wat[3][3][0]/o $mol:wat[3][3][0] @atom:SPCE/O -0.8476 7.912 14.358 2.300 $atom:wat[3][3][0]/h1 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 8.721 13.891 1.970 $atom:wat[3][3][0]/h2 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 7.912 14.358 3.291 $atom:wat[0][0][1]/o $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 $atom:wat[0][0][1]/h1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.144 5.391 $atom:wat[0][0][1]/h2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.545 5.391 $atom:wat[1][0][1]/o $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 $atom:wat[1][0][1]/h1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.651 $atom:wat[1][0][1]/h2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 0.371 5.651 $atom:wat[2][0][1]/o $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 $atom:wat[2][0][1]/h1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 $atom:wat[2][0][1]/h2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 2.611 4.070 $atom:wat[3][0][1]/o $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 $atom:wat[3][0][1]/h1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 $atom:wat[3][0][1]/h2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 1.305 6.972 $atom:wat[0][1][1]/o $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 $atom:wat[0][1][1]/h1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 0.322 5.688 5.651 $atom:wat[0][1][1]/h2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.972 $atom:wat[1][1][1]/o $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 $atom:wat[1][1][1]/h1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 2.582 6.059 5.391 $atom:wat[1][1][1]/h2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 $atom:wat[2][1][1]/o $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 $atom:wat[2][1][1]/h1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 $atom:wat[2][1][1]/h2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 4.287 5.651 $atom:wat[3][1][1]/o $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 $atom:wat[3][1][1]/h1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 $atom:wat[3][1][1]/h2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 $atom:wat[0][2][1]/o $mol:wat[0][2][1] @atom:SPCE/O -0.8476 1.131 10.443 5.061 $atom:wat[0][2][1]/h1 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.940 9.976 5.391 $atom:wat[0][2][1]/h2 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.131 10.443 4.070 $atom:wat[1][2][1]/o $mol:wat[1][2][1] @atom:SPCE/O -0.8476 3.391 9.137 5.981 $atom:wat[1][2][1]/h1 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 4.200 9.604 5.651 $atom:wat[1][2][1]/h2 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 3.391 9.137 6.972 $atom:wat[2][2][1]/o $mol:wat[2][2][1] @atom:SPCE/O -0.8476 5.652 10.443 5.061 $atom:wat[2][2][1]/h1 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 6.461 9.976 5.391 $atom:wat[2][2][1]/h2 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 5.652 11.377 5.391 $atom:wat[3][2][1]/o $mol:wat[3][2][1] @atom:SPCE/O -0.8476 7.912 9.137 5.981 $atom:wat[3][2][1]/h1 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 8.721 9.604 5.651 $atom:wat[3][2][1]/h2 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 7.912 8.203 5.651 $atom:wat[0][3][1]/o $mol:wat[0][3][1] @atom:SPCE/O -0.8476 1.131 13.053 5.981 $atom:wat[0][3][1]/h1 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 0.322 13.520 5.651 $atom:wat[0][3][1]/h2 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 1.131 12.119 5.651 $atom:wat[1][3][1]/o $mol:wat[1][3][1] @atom:SPCE/O -0.8476 3.391 14.358 5.061 $atom:wat[1][3][1]/h1 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 2.582 13.891 5.391 $atom:wat[1][3][1]/h2 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 3.391 14.358 4.070 $atom:wat[2][3][1]/o $mol:wat[2][3][1] @atom:SPCE/O -0.8476 5.652 13.053 5.981 $atom:wat[2][3][1]/h1 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 4.843 13.520 5.651 $atom:wat[2][3][1]/h2 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 5.652 13.053 6.972 $atom:wat[3][3][1]/o $mol:wat[3][3][1] @atom:SPCE/O -0.8476 7.912 14.358 5.061 $atom:wat[3][3][1]/h1 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.103 13.891 5.391 $atom:wat[3][3][1]/h2 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.912 15.292 5.391 } } # SpceIceRect32 # Credit goes to Martin Chaplin. # These coordinates were orignally downloaded from Martin Chaplin's # website: http://www.btinternet.com/~martin.chaplin/ice1h.html # ... and then they were stretched independently in the xy and z # directions in order to match the lattice parameters measured by # Rottger et al., # "Lattice constants and thermal expansion of H2O and D2O ice Ih" # between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 # I am using the lattice constants measured at temperature 265K # (and pressure=100Torr). spce_ice_rect8.lt000066400000000000000000000066051505070741300401110ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/ice_crystal_SPCE/moltemplate_files# This ice (1h) unit cell is rectangular and contains 8 water molecules. # (Coordinates and cell dimensions converted were from a PDB file.) # The dimensions of the unit cell (in Angstroms) are: 4.521 7.832 7.362 import "spce.lt" # <-- define the "SPCE" molecule SpceIceRect8 { # Create a 3-dimensional array of 8 water molecules wat = new SPCE[2][2][2] # Array indices will be correlated with position [xindex][yindex][zindex] # You can overwrite coordinates of atoms after they were created this way: # (Order is not important) # atom-ID molecule-ID atomType charge newX newY newZ write("Data Atoms") { $atom:wat[0][0][0]/o $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 $atom:wat[0][0][0]/h1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.289 $atom:wat[0][0][0]/h2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.320 2.143 1.971 $atom:wat[1][0][0]/o $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 $atom:wat[1][0][0]/h1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.370 1.710 $atom:wat[1][0][0]/h2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.710 $atom:wat[0][1][0]/o $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 $atom:wat[0][1][0]/h1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.286 1.710 $atom:wat[0][1][0]/h2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 0.320 5.688 1.710 $atom:wat[1][1][0]/o $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 $atom:wat[1][1][0]/h1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.289 $atom:wat[1][1][0]/h2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 2.582 6.058 1.971 $atom:wat[0][0][1]/o $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 $atom:wat[0][0][1]/h1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.143 5.391 $atom:wat[0][0][1]/h2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.546 5.391 $atom:wat[1][0][1]/o $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 $atom:wat[1][0][1]/h1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.970 $atom:wat[1][0][1]/h2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.652 $atom:wat[0][1][1]/o $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 $atom:wat[0][1][1]/h1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.970 $atom:wat[0][1][1]/h2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.940 5.688 5.652 $atom:wat[1][1][1]/o $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 $atom:wat[1][1][1]/h1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 4.200 6.058 5.391 $atom:wat[1][1][1]/h2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.462 5.391 } } # SpceIceRect8 # Credit goes to Martin Chaplin. # These coordinates were orignally downloaded from Martin Chaplin's # website: http://www.btinternet.com/~martin.chaplin/ice1h.html # ... and then they were stretched independently in the xy and z # directions in order to match the lattice parameters measured by # Rottger et al., # "Lattice constants and thermal expansion of H2O and D2O ice Ih" # between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 # I am using the lattice constants measured at temperature 265K # (and pressure=100Torr). system.lt000066400000000000000000000004311505070741300365450ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/ice_crystal_SPCE/moltemplate_filesimport "spce_ice_rect8.lt" cells = new SpceIceRect8 [3].move(4.521, 0.0, 0.0) [2].move( 0.0, 7.832, 0.0) [2].move( 0.0, 0.0, 7.362) write_once("Data Boundary") { 0 13.563 xlo xhi 0 15.664 ylo yhi 0 14.724 zlo zhi } moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/ice_crystal_SPCE/run.in.npt000066400000000000000000000027411505070741300331740ustar00rootroot00000000000000# You can run LAMMPS this way # lmp_linux -i run.in.npt # (Assuming your LAMMPS binary is named "lmp_linux") # # PREREQUISITES: # You will need these files (created by moltemplate.sh): # system.data, system.in.init, system.in.settings # (See README_setup.sh for details) # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # load atom coordinates and topology # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- # Note: The minimization step is not necessary in this example. However # in general, it's always a good idea to minimize the system beforehand. minimize 1.0e-5 1.0e-7 100000 400000 # -- simulation protocol -- timestep 2.0 dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz fix fxnpt all npt temp 400.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 include "system.in.constraints" # apply constraints (after minimization # and after all integration fixes) thermo 100 #restar 10000 restart_npt run 20000 write_data "system_after_npt.data" moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/ice_crystal_SPCE/run.in.nvt000066400000000000000000000026411505070741300332010ustar00rootroot00000000000000# You can run LAMMPS this way # lmp_linux -i run.in.nvt # (Assuming your LAMMPS binary is named "lmp_linux") # # PREREQUISITES: # You will need these files (created by moltemplate.sh): # system.in.init, system.in.settings (See README_setup.sh) # You will also need this file: system_after_npt.data # This file is created by running LAMMPS on the run.in.npt file. # # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- # Read the coordinates after pressure equilibration read_data "system_after_npt.data" # (Or, if you prefer, you can read the original coordinates using # read_data system.data) # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters # ------------------------------- Run Section ------------------------------- timestep 2.0 thermo 500 dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 include "system.in.constraints" # apply constraints (after minimization # and after all integration fixes) #restart 10000 restart_nvt run 50000 write_data "system_after_nvt.data" moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/000077500000000000000000000000001505070741300310525ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/README.md000066400000000000000000000077431505070741300323440ustar00rootroot00000000000000Nanotube water capillary system ============================= ### Images #### Video https://www.youtube.com/watch?v=U_-KUIuttfM ### Details This is a small version of a carbon-nanotube, water capillary system, inspired by this paper: [Laurent Joly, J. Chem. Phys. 135(21):214705 (2011)](https://doi.org/10.1063/1.3664622) To investigate the behavior from that paper, it might be a good idea to increase the size of the water reservoir, the spacing between the walls, and the size of the system in the X and Y directions. Note that there are two ways to run this simulation, at constant volume or at constant pressure. (In the video above the simulation was run at constant volume.) #### Hexagonal vs Rectangular Note: The "graphene.lt" file used here generates *hexagonal* crystals. If you prefer to create rectangular crystals, a rectangular version of that file is available [here](https://github.com/jewettaij/moltemplate/blob/master/moltemplate/force_fields/graphene_rectangular.lt). (Instructions are included in the comments in that file.) ### Requirements *To run this system at constant pressure, LAMMPS must be compiled with the "RIGID" package enabled. So if LAMMPS generates the following error: "rigid: Unknown fix", then you must follow [these instructions](https://docs.lammps.org/Build_package.html), and recompile LAMMPS. (Running simulations containing immobile objects at constant pressure in LAMMPS is complicated. See the "run.in.npt" file for details.)* ### Notes: #### Explicit carbon-carbon bonds: In the graphene and nanotube structures, I did not try to connect the carbon atoms together with bonds. Instead we will hold these structures rigid by not integrating their equations of motion. (If you want to simulate movement of the carbon atoms at high temperatures or tension, LAMMPS has 3-body/many-body LAMMPS force-fields available for simulating the behaviour of carbon in graphite. I know that you don't need to specify bonds to use these force fields. I do not know know if these force fields work for nanotubes or graphene.) #### Other modeling tools: If you need explicit bonds between carbon atoms, then you must add them yourself or use a different tool. Currently (2012-10-20), moltemplate does not generate bonds automatically. The "Nanotube Builder" and "topotools" plugins for for VMD can generate a nanotube with bonds in LAMMPS data format. You can then convert this data file to .LT format using the ltemplify.py utility and then import it into another .LT file and play with it later. (In the "cnad-cnt" example, the carbon nanotube was built using "Nanotube Builder" and topotools, and processed with ltemplify.py) ### WARNING: This is not a realistic graphene-nanotube junction A real junction would be curved and deformed near the boundary, (not 90 degrees) and it would not be built entirely from hexagons. (This is not a problem in this example because the carbon atoms are immobilized.) If you want to simulate the behavior of real graphene or nanotube junctions, you must be more careful. To solve this problem, moltemplate allows you to move, customize or delete individual atoms near the boundary. You can move atoms by overwriting their coordinates using additional write("Data Atoms") statements (after the walls and tube are created). You can also change their charge. Alternately, you could start with the structure provided here, and relax/minimize the coordinates of the carbon atoms using LAMMPS before using it in other simulations. Or you could do both (customization & minimization). moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_run.sh000077500000000000000000000017211505070741300332330ustar00rootroot00000000000000# --- Running LAMMPS --- # -- Prerequisites: -- # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.nvt # minimization and simulation at constant volume lmp_mpi -i run.in.npt # minimization and simulation at constant pressure # (WARNING: The "run.in.npt" example has not been # rigorously tested and may fail.) # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/README_setup.sh000077500000000000000000000012431505070741300335660ustar00rootroot00000000000000# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000052401505070741300345650ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- To shift the box by a fraction in the x direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 } pbc box -shiftcenterrel {-0.50 -0.52 0.0 } # Alternately if you have a solute whose atoms are all of type 1, # then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/images/000077500000000000000000000000001505070741300323175ustar00rootroot00000000000000graphene_unit_cell.jpg000066400000000000000000000315301505070741300365730ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/imagesJFIFHHC     C   " N  !1AQaq"2B#R3br$46Cs 7Wgt6!1"A2a#BQbq3Cs ?S֕ZɜXdw$7'A_ S$;Ty\O9-|Gp4(+Z2NksQbC$͆ʬc2>]?o˦ê^3+%%ԍǯmR .F'/)sXmTc^e՗}5ruQ5xK -sȱgA)pVmJ迃SBk~W { zm3gf5u4KDȐFVw o`k qMT><$=q;dtc`Dq~5=%Ml?hc: bH(uWV\T GDrΈJf]S0*=c|dBꤗBZ7OLoD:OpbO,aipDO:%hI3ߨsߨ[@\SJM^KK/?6~]g(eh5W9qgrG6n&/5(*):݁x N H&O3"S9 iN:ONf:54S*,3 *JTxK~'`~:mfCqK%,?U*;s=N$?K5%a##! lOluJqMι #:_Tf-XX9؂:+3hM.3K?hC9n ! kԖ9*GcϖCX. %|Q ՟LjTf,tNXPI_o]9MW2g% ])O.-9 BAr6j‹ĪuRCqip=9s?v?7+4ܼӘ+X V%T\VG6.5g%Y!Ũdd*5m5#-҉쁪'S5M85[2%]]z?4hKvs~lս/ގ]8S ."ܽ$(is'+;y&VR܌dKS[7dF9)I# l|%Ѧ8iTڀq)>5iMU&5^*>>FNUW >ܗJT`hMBV&';6+-n/mգ2>B͏ Sxʦr3kIj%[mu$NT6PV f㡥̢CДI(=7|/2몳M8 >rTd}[Ki]44g8lKnwB$]tQsۧv=F!; vߨQ24O-nMJn BzBIti,(;ef,-XLZ|6=5ow#CiDtuJvzC*S 0jv"SCmD eyd"[.N!@DRNGVӠ0H1HpRIHGˏ֢ r߃M )𵎊Q9QZX12m)<0Wd6# Ind>׊mγOk]i)d-mp B3F>=VE< rQBi}Bp `S4Bv*Z}:fO,&@jMR6Rz`}{T+X.<|׆V;R)(*}@rVA9Y1-+TIyӒ*A|o4 d&X%  !^s('>-M<*̤Q ; J rv|ti1s,ݱ&Dlj y[]5x1̶1;cWt^+C!#MnJ@C~U9@&1Cv<{K;#emg&dTBQCӾ0iPC'H8OiyMyZ% *Q_kqmiRh鶫QXD.|T@@ 8ʍ\tG$.Kps|.NrZuG(~C)s!g{Ƃ-Z{V91խTfK.49INO?S#ST]QͭN*ymj=TRJI:3>G*GS?[o\R;cgǮVvbTc!RCZTOLZ1e<=ƒC܁-Y ˒yN9|s]'.JM1Ko58cW]Zl8up>禸"jkψ^aOA&R/)UU)?i9b5SSdT#6[ʍ6-Z"͎ܘM] Q!եx9 @osJ=0SREr-22:zܫ] bو!G)>dCm18 Cii$'N ],0 NW*\o(E9hr-LTN1PTb;C[׮c\0sy}#e%8=,S! dx'Ijl9\m̕'c> SԆ.M'XWjY/;Ttbܨ@c'Ny⩄d/k~EF*iQ lP'>M%NLMz˼[(Pz~9b\Rje9HB[FDdJe2+9Cnno{i*QFXsQ8TU6 _7<4R}OEK%3m=sAj=">UZK\}x[d4 g~N/+ӕAhFj9x`1;7(v2ڎXBj"(RwW^\K& I$:8 H8 :yIrarkY dʯeJ Ybԧ4 m92Co9g+8 Gd@p߾přymLAIQoLҺr۶#(74YQA#@F;Q\Z\ʆ$gzBJ6$+%N4TNR2rznfQmUNÇon{s+'cN31Utrh1Z%S5 [JOdըT,ahGc]!Wq/,Z9O$hʍ5 *o,[BX5&UIsK-!pK!A*>垻ioL˶+J%0T:2J'Vtܸ,z%ήzPI>:b67wbrṴ_pdu:'z +n*)?9)H;+ =u٧Cn`Pbqg1މę8>N4OH@I?JEJHLlTV&%.ȵo:99Tj(sLe^q[X9=A#Bt)PS)>ΪQSIm(߿0Fu"tV9TVEz;2 kA褑4GXqg$*[mm@>㯐ӶTEɝ)\AZ=OAUN:dMp(?#i=Oi[TzMR>2ThAw])?2PLx }&*vJtzYAeE+GfX: _wil,Ȃ>W dB]|##_uJ I$ Ӑbrf;>.PlN9s-EzƄS B'V*눥dG$Jz8lхEA !XP>`{kWkQ-:34`hʖU+Ov8H4:b'$i4HD* *QC|H9[In{ڼSdOЃ[e5-IU0ri4GJ~XlV A؄$c^4ڏr:DžP~g$ JJ_ߐ?܉J_Z_P]z+O/R+881>z~p~|q{f5lo! 1vIR*/8ʈ]3Ƕ0 ZP-KpC+Y̝+$9-dEXۂ?JVa)?̒~"-Z/ R^O5Wj[ -|wXX4Ї\NBK*)VNəO8G.ʻ %IKtSnUTumqprNFġqjר&NeWmO8Kpܴwxm$6Hw=|(G:ziUKi5sXNwdɘrz(œu|>G9#꒧zH^RxEYD!E\F",ȍkӔB'K΀+\2 ͮ[2 UStySkZvy`r >`<=t)g_ c|Q㔧#aBzdsV*lWYJM_ lځI9ǸӏU75rA8HL(rJy>yppd/霟Ղkn^uN TWB>6 y@:ml*3(ʔێ,3uaUKy:ܑ߿fQn#6NJQlL ug?.YwVTYD|aC]Wht CL4 Ϲ=4]?OJ:kqeI[aiJrI$-ohn;*uٝSh%] V %uͣ( uD6Tp\itZdJ|&SFP a(BR\®߶'!:-e)K2N1M?_6.xG0[Si<ߊTCW\(')wO^=r/8u|VA߮}4#:% ҁ% UF\BF~U+_엥>vU!uFy=xUX[tsjv:Ud9P{ǺC2*R=?*m9)p{1N[>4,y'Xre*_! __k48t\yqe)UW KW hS '%*G2^A)N.s/48(QUHIGvX->ۡĖRD!KCWVEJcJjߐ+) IKK&t$lBd!hu[ Hhùi5CQQ^u[!a\RoZIQfѝ=vv h_$rKI@illI*(Oبa)?LeNyQyYX'16 P%U<@zRt#*iWP^<08uuu9AnwwRIz߅>Rd9\Zw=<[Iil!,RSѤwsuuv92(ЕFaߦC: 1Εqx!䒭4ZmW+R%/l>d .ݧ˥>o%9JO}|i2ouk[>p}rMG2ĭT $e;n,h2^]Ceqlm[Y! 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U Zf}UR$gYCeMtKL$ F\_z?ݲj*F[hhxȒT?uò&v+?/HXlv6콀 W2xn\g&z acTzox=ޝ)QӮRD^ #ζKK8` I߳9ru0DJ2ID`Y%Z{%ULZ${4mAe@ 1PZ 6ӰufֺS* ==OS\#zzzzzzzl9QvQ`skӠkgOz$_nu `i䯎Be+ ٝ%(䅩za=M(1[}|f+|b(=&0%Ohc(/C]m@Y* dV 2ViSU:AE 3Ҭ@w?Dcj쵺 F7zWjU m^o,+܇7ϗ\7iô{f1S?)d vRuSr{x5mo*[`N*?NfWdm ;mu鏠Olxk}Uk[G$hm~2FOx 6%e2,}51h̪ ` $@8 's|UɀTSz7om2RY@ݝF΀ג_,8vDVJQQcGz#$ưʠ/Uf[z,m5(b ^@YP^-T7EuM-%DdRGe=Lmރ|-γUV ( D)@A @繼 sooƼʶ+6(ceeJA$j$Ɖix³~fYim++ YV03T`2="YGr/ xՖP]^5m9$$Y4?(RZ/`qTMq\ƂCYAQPT`*Fdb<>(S!_mǸZ\" [${ul$(=׃1"RIjDԽq#Hԏ olzmfcW(*²,$bzO=OS=OS=OSmoltemplate_files/000077500000000000000000000000001505070741300345005ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+waterREADME.sh000077500000000000000000000025101505070741300357720ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files# This is a small version of a carbon-nanotube, water capillary system. # It was inspired by this paper: # # Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) # # Note: To investigate the behavior from that paper, you would have to increase # the spacing between the two graphene sheets to prevent the water from # making contact with the lower graphene wall. # # Requirements: 1) Set your $MOLTEMPLATE_PATH variable # 2) The "RIGID" LAMMPS package may be needed later # To run this system at constant pressure, it might help to compile LAMMPS with # the optional RIGID package, and use "fix rigid" on the carbon. (Optional.) # # Also, if you have not yet done this set your MOLTEMPLATE_PATH environment # variable to access it. (See installation instructions.) # Most likely some of the files in this example (like graphene.lt, tip3p2004.lt) # are not in this directory, but are in the "force_fields" subdirectory # distributed with moltemplate. # # ----------------------------------------------------------- # # To run moltemplate, use: moltemplate.sh system.lt # If you have VMD installed, you can run it this way to visualize the system: # # moltemplate.sh -vmd system.lt # # Either way, this will generate the following files (which LAMMPS reads): # system.data, system.in, system.in.init, system.in.settings graphene.lt000066400000000000000000000057101505070741300366350ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files##################################################################### # NOTE: This is a hexagonal unit cell. The crystals you make from it # will be hexagonal. Some users prefer to work with rectangular crystals. # There is a rectangular version of the graphene unit cell containing 4 atoms: # https://github.com/jewettaij/moltemplate/blob/master/moltemplate/force_fields/graphene_rectangular.lt # If you prefer to work with rectangular graphene, download that file and use # import "graphene_rectangular.lt" in place of this file. (The unit cell # size and geometry is included in comments at the bottom of that file.) ##################################################################### # The minimal unit cell for graphine contains only 2 atoms: # (which I arbitrarily named "c1" and "c2") Graphene { # atomID molID atomType charge x y z write("Data Atoms") { $atom:c1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0000 $atom:c2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0000 } # Now define the "C" atom type write_once("Data Masses") { @atom:C 12.0 } write_once("In Settings") { # i j epsilon sigma pair_coeff @atom:C @atom:C lj/cut/coul/long 0.068443 3.407 # The Lennard-Jones parameters above were chosen to realistically model # the interaction between graphene and water # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, # Chem Phys Lett, 348:187 (2001) # NOTE: If you want to simulate movement of the carbon atoms, then you must # choose a more appropriate force field for the carbon atoms, such as # AIREBO or Tersoff. You can do this by editing the "pair_coeff" above. # (The paper by C.F. Cornwell, C.R. Welch, J. Chem. Phys. (2011), Vol 134, # demonstrates how to use the AIREBO potential in LAMMPS.) # Define a group consisting of only carbon atoms in graphene molecules group Cgraphene type @atom:C } write_once("In Init") { # -- Default styles (used in this file for graphene carbon) -- units real atom_style full #(full enables you to to add other molecules later) pair_style hybrid lj/cut/coul/long 10.0 } } # Graphene # This is a 2-dimensional hexagonal unit cell. The unit vectors are: # # (2.4595121467478, 0, 0) # (1.2297560733739, 2.13, 0) # # You can create a sheet of single-layer graphene this way: # # small_crystal = new Graphene [3].move(2.45951214, 0, 0) # [3].move(1.229756, 2.13, 0) # # For thicker sheets, follow the instructions in the "graphite.lt" file. # # Note: The length of each carbon-carbon bond is currently 1.42 Angstroms. # To increase it to 1.422 Angstroms, uncomment the following line: # # Graphene.scale(1.0014084507042254) # 1.0014084507042254 = 1.422 / 1.42 # # You will have to change the unit cell lattice vectors (see above) accordingly graphene_walls.lt000066400000000000000000000054031505070741300400360ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files import "graphene.lt" # -------------- graphene sheet ----------------- # Notes: # Hexagonal lattice with: # d = length of each hexagonal side = 1.42 Angstroms # L = length of each hexagon = 2*d = 2.84 Angstroms # W = width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478 Angstroms # w = width of hexagon rows = 1.5*d = 2.13 Angstroms Wall { unitcells = new Graphene [14].move(1.2297560733739, 2.13, 0) [13].move(2.4595121467478, 0, 0) unitcells[*][*].move(-24.595121467478, -14.91, 0.000) # Now cut a hole in the graphene sheet roughly where the nanotube is located delete unitcells[5][7-8] # delete 2 unit cells (2 atoms each, 4 atoms total) delete unitcells[6][6-8] # delete 3 unit cells (2 atoms each, 6 atoms total) delete unitcells[7][5-8] # delete 4 unit cells (2 atoms each, 8 atoms total) delete unitcells[8][5-7] # delete 3 unit cells (2 atoms each, 6 atoms total) delete unitcells[9][5-6] # delete 2 unit cells (2 atoms each, 4 atoms total) # Optional fine tuning: delete a few additional atoms around the edges delete unitcells[5][6]/c2 # delete a single atom delete unitcells[6][5]/c2 # delete a single atom delete unitcells[6][9]/c1 # delete a single atom delete unitcells[8][4]/c2 # delete a single atom delete unitcells[8][8]/c1 # delete a single atom delete unitcells[9][7]/c1 # delete a single atom } # Make two copies of the wall, and place them on either end of the nanotube wall1 = new Wall.move(0, 0, 32.0) wall2 = new Wall.move(0, 0, 58.26) # WARNING: A reader has pointed out : # THIS IS NOT A REALISTIC MODEL OF A GRAPHENE-NANOTUBE JUNCTION. # A real junction would likely be curved near the boundary, # not a 90 degree junction. (Although both graphene and nanotubes # consist of hexagons of carbon atoms, you would need 6 heptagons # near the junction between the nanotube and the graphene # to account for the negative Gaussian curvature there). # To solve this problem: # Moltemplate allows you to move, add, customize or delete individual # atoms near the boundary. You can move atoms by overwriting their # coordinates using additional write("Data Atoms") statements (after # the walls and tube are created). You can also adjust their partial charge. # Alternately, you could start with the structure provided here, add or delete # atoms if necessary, and relax/minimize the coordinates of the carbon # atoms using LAMMPS. You could also run a high temperature annealing # simulation to relax their positions. If it helps, the AIREBO # force-field has used in LAMMPS to simulate carbon nanotubes breaking: # http://scitation.aip.org/content/aip/journal/jcp/134/20/10.1063/1.3594197 # http://lammps.sandia.gov/pictures.html#cnt graphite.lt000066400000000000000000000044041505070741300366460ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_filesimport "graphene.lt" # defines "Graphene" # ------------ Graphite ----------- # # Note: For graphite: sheets stacked in the Z direction are separated by a # distance of 3.35 Angstroms, and shifted in an alternating +/-Y direction # by a distance of d (1.42 Angstroms). To add additional graphene layers # you could use: # sheet2 = new Graphene [10].move(2.4595121467478,0,0) # [10].move(1.2297560733739,2.13,0) # sheet2[*][*].move(0, 1.42, 3.35) # sheet3 = new Graphene [10].move(2.4595121467478,0,0) # [10].move(1.2297560733739,2.13,0) # sheet3[*][*].move(0, -1.42, 6.70) # etc... # # This should work fine. # However, to build a thick sheet of graphite, it may be less trouble # to use a 4-atom unit cell which includes two graphene layers. # Here is one way to do that: Graphite inherits Graphene { # This allows us to access access the "@atom:C" carbon atom type # whose properties are defined in the "Graphene" object (see "graphene.lt"). # That atom is NOT globally defined. It belongs to the "Graphene" object. # This is one way to access it. Alternately, you could redefine it here # atomID molID atomType charge x y z write("Data Atoms") { $atom:C1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0 $atom:C2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0 $atom:C3 $mol:... @atom:C 0.0 -0.61487803668695 1.065 3.35 $atom:C4 $mol:... @atom:C 0.0 0.61487803668695 1.775 3.35 } # Note: The first two lines in the "Data Atoms" section override the positions # of the $atom:C1 and $atom:C2 atoms previously defined in "Graphene" # (which this object inherits). This is okay. } # Graphite # This is a 3-dimensional hexagonal unit cell. The unit vectors are: # # (2.4595121467478, 0, 0 ) # (1.2297560733739, 2.13, 0 ) # ( 0, 0, 6.70) # Then you could create a thick sheet of graphite this way: # # graphite = new Graphite [10].move(2.4595121467478,0,0) # [10].move(1.2297560733739,2.13,0) # [5].move(0,0,6.70) # # (Your graphite slab will contain an even number of graphene sheets.) nanotube.lt000066400000000000000000000103721505070741300366570ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_filesimport "graphene.lt" # The "Graphene" unit cell defined in "graphene.lt" lies in the XY plane. # In the next line, we will create a new version of the graphene unit cell # which lies in the XZ plane, by rotating Graphene 90 degrees around the X axis: GrapheneXZ = Graphene.rot(90,1,0,0) # ------------------ nanotube --------------- # Now use this to build a simple ("zigzag") nanotube where the long-axis of each # hexagon is aligned with the tube axis (along the Z direction). If the # cicumference of a "zigzag" nanotube contains N hexagons, then the radius of # the tube, R=(W/4)/tan((2*pi)/(4*N)), where W=2*d*sqrt(3)/2, and d = the carbon # bond length. If N=14 and d=1.42 Ansgroms then R=5.457193512764 Angstroms # In the Joly 2011 paper, the tube radii varied between 5.14 and 18.7 Angstroms. nanotube = new GrapheneXZ.move(0, 5.457193512764, 0) # 5.45 = R [14].rot(25.7142857,0,0,1) #25.7=360/14 [12].rot(12.8571429,0,0,1).move(0, 0, 2.13) #12.9=180/14 #2.13= d*1.5 # Note: The length is 12 hexagons, the circumference is # 14 hexagons (~=25.56 and 34.43 Angstroms, respectively). # Move all of the unit-cells in the nanotube between the two graphene sheets. nanotube[*][*].move(0, 0, 33.42) # ---------- BUILDING CHIRAL NANOTUBES USING EXTERNAL SOFTWARE ------------- # # The approach shown here works well for "zig-zag" nanotubes. # Nanotubes with other chiralities are more difficult to make this way # (because the tube axis is no longer perpendicular to graphene basis vectors). # For those nanotubes, I recommend using an external program to generate # a LAMMPS data file for the nanotube. If you want to combine the tube # with other molecules created by moltemplate, you can then import it into # moltemplate as a molecule object using the "ltemplify.py" utility. Details: # # --- VMD plugins (by Axel Kohlmeyer and Robert R. Johnson) --- # # The nanotube-builder for VMD can generate nanotubes (with smooth tips) # for any chirality. These tubes also have explicit bonds between carbons: # http://www.ks.uiuc.edu/Research/vmd/plugins/nanotube/ # # The resulting nanotube can be converted to a data file using topotools: # https://sites.google.com/site/akohlmey/software/topotools # To do that, select the "Extensions"->"Tk Console" menu and enter # # topo writelammpsdata nanotube.data full # # --- ltemplify.py --- # # That data file can be converted to moltemplate format (an .LT file) # using the "ltemplify.py" utility. # # The first step is to create a short input script containing the atom_style # command (ltemplify.py will read this script. Presumably atom_style is "full"). # # echo "atom_style full" > nanotube.in # # Then run ltemplify to convert nanotube.data into a moltemplate file: # ltemplify.py -name Nanotube nanotube.in nanotube.data > nanotube.lt # # You will need to edit the "nanotube.lt" file to replace all of the # "@atom:type1" atoms types file to match the carbon atom types in the other lt # files (ie "@atom:../C"). If you don't plan on defining bonded interactions # between carbon atoms, then be sure to remove the write("Data Bonds") section # of the "nanotube.lt" file (if it is present). # # Finally make sure the "system.lt" contains these lines: # # import "nanotube.lt" # nanotube = new Nanotube.move(?,?,?) # # (Replace ?,?,? with the location where you want the nanotube to go. # You can also rotate it using .rot(angle,axisx,axisy,axiz).) # # ... and then run moltemplate the normal way # # Let me know if you run into trouble with this approach, # and I will make note of that in this file. # # --- links --- # Note: there are numerous programs for specifying the coordinates # of the atoms in a nanotube, some of which are below. # http://www.nanotube.msu.edu/tubeASP/ # http://turin.nss.udel.edu/research/tubegenonline.html # http://www.ugr.es/~gmdm/java/contub/contub.html # (You can load coordinates into moltemplate using the "-xyz" or "-pdb" # arguments. However currently (2013-12-01), the file must contain coordinates # for all of the atoms in your sytem, not just the nanotube.) # ------------------------------------------------------------------------- spce.lt000066400000000000000000000032441505070741300357760ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files# file "spce.lt" # # h1 h2 # \ / # o SPCE { # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { $atom:o $mol:w @atom:O -0.8476 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:H 0.4238 0.8164904 0.00000 0.5773590 $atom:h2 $mol:w @atom:H 0.4238 -0.8164904 0.00000 0.5773590 } write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } write("Data Bonds") { $bond:oh1 @bond:OH $atom:o $atom:h1 $bond:oh2 @bond:OH $atom:o $atom:h2 } write("Data Angles") { $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2 } write_once("In Settings") { bond_coeff @bond:OH harmonic 600.0 1.0 angle_coeff @angle:HOH harmonic 75.0 109.47 pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 0.0 group spce type @atom:O @atom:H fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeSPCE # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Init") { # -- Default styles (for solo "SPCE" water) -- units real atom_style full # (Hybrid force fields were not necessary but are used for portability.) pair_style hybrid lj/cut/coul/long 9.0 10.0 bond_style hybrid harmonic angle_style hybrid harmonic kspace_style pppm 0.0001 #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # end of definition of "SPCE" water molecule type system.lt000066400000000000000000000015601505070741300363670ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files# This is a small version of a carbon-nanotube, water capillary system. It was # inspired by this paper: Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) import "graphene_walls.lt" import "nanotube.lt" import "water_box.lt" # ------------ boundary conditions ------------ write_once("Data Boundary") { -15.98682895386 15.98682895386 xlo xhi -14.91 14.91 ylo yhi -31.0 31.00 zlo zhi } # --------------------------------------------- write_once("In Settings") { # --- We must eventually specify the interactions between the atoms --- # --- in different molecule types (graphene-water interactions). --- # (See Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) for details pair_coeff @atom:Graphene/C @atom:SPCE/O lj/cut/coul/long 0.114 3.28 pair_coeff @atom:Graphene/C @atom:SPCE/H lj/cut/coul/long 0.0 3.28 } water_box.lt000066400000000000000000000013611505070741300370340ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_filesimport "spce.lt" # --------------- water ------------------ # Create a rhombohedral box of water. (A rectangular box works also.) wat = new SPCE [9].move(3.5526287, 0, 0 ) [9].move(1.77631435, 3.3133, 0 ) [6].move( 0, 0, 3.45) # Optional: Move the water below the graphene sheets wat[*][*][*].move(-23.9802437, -14.90985, 11.47) # --------------- Note: ----------------- # The spacing between water molecules does not matter much as long as it is # reasonable. (I adjusted the spacing try to insure that the waters are spread # uniformly throughout the box. We do not want bubles to form if there are # gaps near the XY periodic boundaries.) We will have to equilibrate it later. moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.npt000066400000000000000000000121051505070741300330050ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (You do not need to run LAMMPS to equilibrate the system before # using this file.) # # Requirements: # To run this system at constant pressure, it might help to compile LAMMPS with # the optional RIGID package, and use "fix rigid" on the carbon. (Optional.) # The use of fix rigid is controversial. This method is demonstrated below. # THIS EXAMPLE HAS NOT BEEN RIGOROUSLY TESTED. This simulation may fail. # (However the "run.in.nvt" example in this directory should work.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # load atom coordinates and topology # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters # Use "neigh_modify" to turn off calculation of interactions between immobilized # atoms. (Note: group "cGraphene" was defined in the file "system.in.settings") neigh_modify exclude group Cgraphene Cgraphene # ------------------------------- Run Section ------------------------------- # Only the Cgraphene atoms are immobile. group mobile subtract all Cgraphene # (Note: The "Cgraphene" group was defined in "system.in.settings".) # Unfortunately you can not use the LAMMPS "minimize" command on this system # because there is no way to immobilize the carbon graphene & nanotube atoms # during minimization. Instead, we can use langevin dynamics with a fast # damping parameter and a small timestep. print "---- beginning minimization (using fix langevin, not minimize) ----" timestep 0.1 # Give each atom a random initial velocity consistent with a system at 1.0K. velocity mobile create 1.0 12345 fix fxlan mobile langevin 1.0 1.0 100.0 48279 fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation) thermo 100 run 2500 unfix fxlan unfix fxnve # -- simulation protocol -- print "--------- beginning simulation (using fix nvt) ---------" dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz unfix fShakeSPCE # Disable SHAKE during minimization and pressure equilibr thermo_style custom step temp pe etotal press vol epair ebond eangle edihed thermo 200 # time interval for printing out "thermo" data # ------------------------- NPT --------------------------- # ------ QUESTIONABLE (see below): ------ fix Ffreezestuff Cgraphene rigid single force * off off off torque * off off off # Comment: # The use of "fix rigid" to immobilize an object is somewhat controversial. # Feel free to omit it. # (Neither Trung or Steve Plimpton use fix rigid for immobilizing # molecules, but I noticed that at NPT, it does a better job of maintaining # the correct volume. However "fix rigid" has changed since then (2011), # so this may no longer be true. Please use this example with caution.) # Thermostat+Barostat # Set temp=300K, pressure=200bar, and equilibrate volume only in the z direction fix fxMoveStuff mobile npt temp 300 300 100 z 200 200 1000.0 dilate mobile drag 2.0 # ---------------------------------------- # The next two lines recalculate the temperature using # only the mobile degrees of freedom (ie. water atom velocities): compute tempMobile mobile temp compute pressMobile all pressure tempMobile thermo_style custom step c_tempMobile c_pressMobile temp press vol fix_modify fxMoveStuff temp tempMobile reset_timestep 0 timestep 0.25 run 20000 timestep 0.5 run 50000 # Hopefully the barostat is no longer oscillating. Then we can try using fix # npt again and omit the "drag 2.0" argument. (A non-zero drag parameter will # result in unrealistic fluctuations of volume under NPT conditions.) # First, undo the previous "fix npt" unfix fxMoveStuff # Then re-apply "fix npt" # Set temp=300K, pressure=0bar, and equilibrate volume only in the z direction fix fxMoveStuff mobile npt temp 300 300 100 z 0 0 1000.0 dilate mobile fix_modify fxMoveStuff temp tempMobile timestep 0.5 # (Perhaps we can increase this timestep to 1.0? I'm not sure.) run 5000000 write_data system_after_npt.data # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also.) # ----- Comment: Avoid using fix rigid/npt on large single rigid objects ----- # # Use of the following is not recommended: # # fix Ffreezestuff Cgraphene rigid/npt single temp 300 300 100 z 200 200 1000.0 force * off off off torque * off off off dilate mobile # (temp=300K, pressure=200bar, and equilibrate volume only in the z direction) # # In my experience, the system becomes unstable when applying "fix rigid/npt" # to the immobile atoms, while also applying "fix npt" on the solvent atoms. # (It is probably a bad idea to use two barostats simultaneously.) # ---------------------------------------------------------------------------- moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/nanotube+water/run.in.nvt000066400000000000000000000033501505070741300330150ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (You do not need to run LAMMPS to equilibrate the system before # using this file.) # ----------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ----------------------------- Atom Definition Section ------------------- read_data "system.data" # load atom coordinates and topology # ----------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters # Use "neigh_modify" to turn off calculation of interactions between immobilized # atoms. (Note: group "cGraphene" was defined in the file "system.insettings") neigh_modify exclude group Cgraphene Cgraphene # ----------------------------- Run Section ------------------------------- # Only the Cgraphene atoms are immobile. group mobile subtract all Cgraphene # (Note: The "Cgraphene" group was defined in system.in.settings.) # -- simulation protocol -- print "--------- beginning simulation (using fix nvt) ---------" dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal press vol epair #ebond eangle edihed thermo 500 # time interval for printing out "thermo" data # Integrate the equations of motion: fix fxMoveStuff mobile nvt temp 300.0 300.0 100.0 # The next two lines recalculate the temperature # using only the mobile degrees of freedom: compute tempMobile mobile temp fix_modify fxMoveStuff temp tempMobile timestep 2.0 run 5000000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/000077500000000000000000000000001505070741300306025ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README.md000066400000000000000000000041161505070741300320630ustar00rootroot00000000000000Water, sodium, chloride mixture ============== A mixture SPC/E water with sodium and chloride ions. The water molecules were initially arranged in a rectangular lattice. The sodium and chloride ions were also arranged in a lattice, and were shifted to avoid overlap with the water molecules and each other. *(Alternatively, you can create a single lattice and specify the number of water, sodium, and chloride ions you want in it using moltemplate's "new random([],[])" command, which is explained in [the manual](https://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1). This gives you more control over the concentration of each ingredient. You can also use PACKMOL to create random mixtures of molecules.)* #### Images The number of water molecules and ions in the simulation and and the simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ### Details Here I am using the SPC/E water model with long range electrostatics. Monovalent ion parameters for Ewald and SPC/E water are from [Joung S, Cheatham TE, JPCB, 2008, 112(30):9020-41](https://doi.org/10.1021/jp8001614). See the end of the [ions.lt](moltemplate_files/ions.lt) file for details. ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) *(If you notice a problem with this example, please [report it](../README.md).)* moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_run.sh000077500000000000000000000022141505070741300327610ustar00rootroot00000000000000# --- Running LAMMPS --- # -- Prerequisites: -- # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure # or lmp_mpi -i run.in.nvt # minimization and simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation are ignored when beginning the simulation at constant volume. # This can be fixed. Read "run.in.nvt" for equilibration instructions.) # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt # or #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_setup.sh000077500000000000000000000012631505070741300333200ustar00rootroot00000000000000# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh -atomstyle full system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055711505070741300343240ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.05 0.14 -0.05} pbc box -shiftcenterrel {-0.05 0.14 -0.05} -width 0.5 -style tubes Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/000077500000000000000000000000001505070741300320475ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/Cl.jpg000066400000000000000000000030511505070741300331060ustar00rootroot00000000000000JFIFHHCreated with GIMPC     C   pp" 1!1"AQ2Baq $R'!1AQa2q ?" 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NaIon { # AtomID MolID AtomType charge X Y Z write("Data Atoms") { $atom:Na $mol @atom:Na 1.0 0.00000 0.00000 0.000000 } write_once("Data Masses") { @atom:Na 22.9898 } # The "In Settings" section stores force-field parameters for this molecule write_once("In Settings") { pair_coeff @atom:Na @atom:Na 0.3526418 2.1595384928 } # (explanation: http://lammps.sandia.gov/doc/pair_charmm.html) } # NaIon ClIon { # AtomID MolID AtomType charge X Y Z write("Data Atoms") { $atom:Cl $mol @atom:Cl -1.0 0.00000 0.00000 0.000000 } write_once("Data Masses") { @atom:Cl 35.453 } # The "In Settings" section stores force-field parameters for this molecule write_once("In Settings") { pair_coeff @atom:Cl @atom:Cl 0.0127850 4.8304528498 } # (explanation: http://lammps.sandia.gov/doc/pair_charmm.html) } # ClIon # Note: Monovalent ion parameters for Ewald and SPC/E water are from # Joung S, Cheatham TE, JPCB, 2008, 112(30):9020-41 (Table 5) # https://doi.org/10.1021/jp8001614 # (The widths of the ions, expressed in terms of Rmin/2, are: # 1.212 and 2.711, for Na+ and Cl-, respectively) # Note: They use U(r) = ε*((σ/r)^12 - 2*(σ/r)^6) # not U(r) = 4ε*((σ/r)^12 - (σ/r)^6) # ...but this should not effect the ε (epsilon) value. # (LAMMPS uses later convention, in which case Rmin/2 = σ/2^(5/6)) spce.lt000066400000000000000000000031071505070741300355240ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files# file "spce.lt" # # h1 h2 # \ / # o SPCE { # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { $atom:o $mol:w @atom:O -0.8476 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:H 0.4238 0.8164904 0.00000 0.5773590 $atom:h2 $mol:w @atom:H 0.4238 -0.8164904 0.00000 0.5773590 } write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } write("Data Bonds") { $bond:oh1 @bond:OH $atom:o $atom:h1 $bond:oh2 @bond:OH $atom:o $atom:h2 } write("Data Angles") { $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2 } write_once("In Settings") { bond_coeff @bond:OH 600.0 1.0 angle_coeff @angle:HOH 75.0 109.47 pair_coeff @atom:O @atom:O 0.1553 3.166 pair_coeff @atom:H @atom:H 0.0 0.0 group spce type @atom:O @atom:H fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeSPCE # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Init") { # -- Default styles (for solo "SPCE" water) -- units real atom_style full # (Hybrid force fields were not necessary but are used for portability.) pair_style lj/cut/coul/long 9.0 10.0 bond_style harmonic angle_style harmonic kspace_style pppm 0.0001 #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # end of definition of "SPCE" water molecule type system.lt000066400000000000000000000031721505070741300361200ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_filesimport "spce.lt" # <- This defines the SPCE water molecule. import "ions.lt" # <- This defines the ions "NaIon" and "ClIon". # Periodic boundary conditions: write_once("Data Boundary") { 0.0 31.0342 xlo xhi 0.0 31.0342 ylo yhi 0.0 31.0342 zlo zhi } # The next command creates 1000 (10x10x10) copies of the SPCE water molecule # and arranges them in a (rather dense) cubic lattice with # spacing 3.10342 Angstroms. (The pressure must be equilibrated later.) wat = new SPCE [10].move(0.00, 0.00, 3.10342) [10].move(0.00, 3.10342, 0.01) [10].move(3.10342, 0.01, 0.01) # We now create a 2x2x2 lattice of Na+ and Cl- ions: na = new NaIon [2].move(0,0,15.5171) [2].move(0,15.5171,0) [2].move(15.5171,0,0) cl = new ClIon [2].move(0,0,15.5171) [2].move(0,15.5171,0) [2].move(15.5171,0,0) na[*][*][*].move(4.7,4.7,4.7) cl[*][*][*].move(10.9,10.9,10.9) # (The (4.7,4.7,4.7) and (10.9,10.9,10.9) translational shifts # are arbitrary and were chosen only to prevent the Na and Cl ions # from overlapping exactly with the water molecules or each other.) # Comment: Fortunately the ions and the water in this example share the # same force-field styles (so their was no need to use "hybrid" styles). # If this were not the case, you might need to add something like this. # # write_once("In Init") { # # -- Styles for the combined system (overrides earlier settings) -- # pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 NEWPAIRSTYLE # bond_style hybrid harmonic NEWBONDSTYLE # angle_style hybrid harmonic NEWANGLESTYLE # } moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.npt000066400000000000000000000027261505070741300325450ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # specify atom coordinates and topology # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- unfix fShakeSPCE # Disable SHAKE during minimization and pressure equilibr # Note: The minimization step is not necessary in this example. However # in general, it's always a good idea to minimize the system beforehand. minimize 1.0e-3 1.0e-5 100000 400000 # -- simulation protocol -- timestep 0.8 dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 thermo 100 run 10000 # Now that the system's temperature has become more equilibrated, # we can increase the timestep: timestep 1.0 # (Note: You can increase this to 2.0 if SHAKE/RATTLE is on.) #run 50000 write_data system_after_npt.data moltemplate-2.22.4/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/run.in.nvt000066400000000000000000000027421505070741300325510ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details.) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 500 run 10000 # Now that the system's temperature has become more equilibrated, # we can increase the timestep: timestep 2.0 run 50000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/000077500000000000000000000000001505070741300252175ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/000077500000000000000000000000001505070741300311705ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/README.md000066400000000000000000000105031505070741300324460ustar00rootroot00000000000000This directory contains some examples of all-atom simulations using the OPLSAA force field. ### WARNING There is no gaurantee that simulations prepared using moltemplate will reproduce the behavior of other MD codes. If you notice a problem with these examples, please report it. Peer-review is the only way to improve this software (or any software). (jewett.aij @ gmail.com) ### Atomic charges In most of the OPLSAA examples, the atomic charges are determined by their @atom types *(...according to a lookup table located at the beginning of the ["oplsaa2008.lt"](../../../moltemplate/force_fields/oplsaa2008.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecule's LT files will be ignored.)* **These charges can be overridden.** ### Customizing atomic charges in OPLSAA molecules #### Background information LAMMPS provides two different methods to specify atomic charges: 1) **Specify charges in a DATA file** (eg "system.data"). *(This is the most popular way to specify atomic charges. After running moltemplate.sh, the information in the "Data Atoms" section is copied into the "Atoms" section of the "system.data" file created by moltemplate.sh, and later read by LAMMPS.)* 2) **Specify charges using "set" commands.** *(This is how the OPLSAA atom charges are specified. After running moltemplate, atom charge information in the ["oplsaa2008.lt" file](../../../moltemplate/force_fields/oplsaa2008.lt) is copied into the "system.in.charges" file created by moltemplate.sh. A LAMMPS input script file (eg. "run.in.nvt" or "run.in.npt") is included with all of the OPLSAA examples. It tells LAMMPS to read this "system.in.charges" file after reading the "system.data" file, This overrides the atom charges from the "system.data" file.)* #### How to customize atomic charge *(without modifying "oplsaa2008.lt")* 1) If you use use a 3rd-party program to calculate each atom's charge, you can copy those charges into the "Data Atoms" section of your molecule's LT files. To prevent LAMMPS from ignoring these charges, delete or comment-out the line containing: **"include system.in.charges"** from your LAMMPS input script (such as "run.in.min", "run.in.nvt", and "run.in.npt"). 2) Alternatively, if you only want to override the charges of *some* of the atoms in your molecules (and use default "oplsaa2008.lt" charges for the remaining atoms), then you can do this by adding an "In Charges" section to your LT file and providing a list of custom charges for the \$atoms you want to modify. This is demonstrated in the ["graphene_nh2.lt"](functionalized_nanotubes_NH2/moltemplate_files/graphene_nh2.lt) file located in [this example](functionalized_nanotubes_NH2). *(In that example, the charge of one of the carbon atoms in the "Graphene_NH2" object was modified. If you use this strategy, do not comment out "include system.in.charges" from your "run.in\*" script files.)* 3) The discussion so far only applies to molecules that use the OPLSAA force field *(i.e. molecules whose definition begins with "inherits OPLSAA")*. You can also mix molecules that use OPLSAA with other molecules that don't. In the [waterSPCE+methane](waterSPCE+methane) example, the SPC/E water molecules do not use OPLSAA. Hence, their atomic charges are located in the "Data Atoms" section of the [spce.lt](waterSPCE+methane/moltemplate_files/spce.lt) file. *(The same is true of most of the carbon atoms in the [carbon nanotube](functionalized_nanotubes_NH2) example.)* ### Improper angles The style of improper interaction used by OPLS force fields depends on an angle which depends on the order of the atoms surrounding the central atom. When multiple atoms have the same type, this creates ambiguity in atom order. Since there is no guarantee that moltemplate will choose the same atom order as other molecule builders (such as VMD), this can lead to small unavoidable discrepancies in energies and forces computed by LAMMPS and NAMD. But their effect should be neglegible. *(Please let us know if this is not the case.)* ### Bloated lammps input scripts By default, LAMMPS input scripts prepared using moltemplate contain the entire contents of the OPLS force-field, even when simulating small systems with just a few atom types. This is harmless, but if you want to get rid of this extra information, follow the instructions in the "README_remove_irrelevant_info.sh" files. alkane_chain_single/000077500000000000000000000000001505070741300350475ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008README.md000066400000000000000000000111101505070741300363200ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_singleLong alkane chain example ============== This example is a simple simulation of a long alkane chain, in a vacuum at room temperature using the OPLSAA force field. The molecule in this example was constructed from monomeric subunits (named "CH2", and "CH3"). In this example, the polymer was initially straight. However you can use the ["genpoly_lt.py" script](../../../../doc/doc_genpoly_lt.md) to generate .lt files describing long polymers that can wrap around any curve. (An example of "genpoly_lt.py" usage can be found [here](../../../coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA).) *Note: This particular example uses the a variant of the OPLSAA force-field suitable for long alkane chains (sometimes called the "LOPLSAA" force field).* #### Images The length of the polymer can be controlled by editing the [alkane50.lt file](moltemplate_files/alkane50.lt). The simulation contitions can be controlled by editing the [run.in.nvt file](run.in.nvt). ### *Suggestion: Start with the "butane" example* If this is your first time learning how to build a polymer in moltemplate, I suggest starting with the [butane](../butane) example instead. ### Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Details The "Alkane50" molecule, as well as the "CH2", and "CH3" monomers it contains, use the LOPLSAA force-field. As with all of the OPLSAA examples, when we define these molecules, we only specify the atom names, bond list, and coordinates. We do not have to list the atom charges, angles, dihedrals, or impropers. The rules for creating atomic charge and angle topology are contained in the ["loplsaa2008.lt"](../../../../moltemplate/force_fields/loplsaa2008.lt) and ["oplsaa2008.lt"](../../../../moltemplate/force_fields/oplsaa2008.lt) files. To let moltemplate know that you want to use these rules, define your molecules (and molecular subunits) this way: ``` import "loplsaa2008.lt" CH2 inherits OPLSAA { ... } # (see "ch2group.lt") CH3 inherits OPLSAA { ... } # (see "ch3group.lt") Alkane50 inherits OPLSAA { ... } # (see "alkane50.lt") ``` #### OPLSAA or LOPLSAA"? There are only a few differences between LOPLSAA and OPLSAA. The LOPLSAA force field contains a few extra atom types and dihedral interactions which improve the accuracy of long alkane chains. The ["loplsaa2008.lt"](../../../../moltemplate/force_fields/loplsaa2008.lt) file (referenced above) incorporates these extra atom and dihedral types in the existing OPLSAA force field *instead* of creating a new force field named "LOPLSAA". *(There is no separate "LOPLSAA" force field object. I apologize if this is confusing.)* You can mix LOPLSAA and OPLSAA atoms in the same molecule. ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2008.lt"](../../../moltemplate/force_fields/oplsaa2008.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. ### Manual control of bond and angle interactions If necessary, you can customize existing bonds, angles, dihedrals etc. in your molecule (eg. *Alkane50*), or add new ones (if the force field does not define them). To do this, edit the corresponding LT file (eg. ["alkane50.lt"](./moltemplate_files/alkane50.lt)), and add extra sections to that file (eg. *write("Data Bonds")* or *write("Data Angles")*). Then add a list of bonded interactions to these sections (containing lines similar to *"\$bond:c7h5 @bond:CustomType \$atom:c7 \$atom:h5"*). By default, this will override the bond and bonded angular interactions created by the force field. For more details, read the chapter in the moltemplate manual named "Customizing molecule position and topology".) README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300431760ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_single # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) README_run.sh000077500000000000000000000026271505070741300372360ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_single# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min # minimization lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000020611505070741300375620ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_single # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -checkff system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh README_visualize.txt000066400000000000000000000055311505070741300406440ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_single ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) images/000077500000000000000000000000001505070741300363145ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_singlealkane50_t=0_straight.jpg000066400000000000000000001445771505070741300430450ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_single/imagesJFIFHHC      C  f  Xg"$`<&ɬ /k$Mȓ$ɉB6xɀ JKLz2ĎX0fh2G q?@yOI}"– bgIpD0G`P ǤV"lIM~!ei3gWl'AcO@*q'<$Sdei".El#8L&fP|JZLɉ-68J&\f=dj"yI5&׆3p@H̙:'$Di20H=&@ xJRI1L!>3DF$ԯdT_\el~uϫ ?4!,,bG*)dLq|9ZBtDMH=㒦=E% Õ2$8QaO@8*Ag9y2H1k̡k52fos~8ƈ,.9e @lSxs,=y%,+)!-%, 9L!ỏi9FNf l6YBD[@xƒR݃Kt(h"e$"':Oѓ,SENP553Sto9HxX'׆D:m :UBN9c)IR̙Ρ>$88i"&DX65lQVg xu\ۀ>d4gR*ELDTPGH͒x̑b͗FhÙd#G7I9is:DKx\R4obk=h)0:8dRs>GtT gСx$$80:ngHQd<鑙)SI-3rqII Z V@~.CS!KI0gBLI0Ft#:IL2Ĉ3f?dVFi0`*cOi>缙dL2Ḋ# `ϱ%X6fI)#L}?Gԁ:xI0'Γ2"~34^zg#M9W\֦-0XslMRzNT2؂鱺dXƚE?@&,Q~9GMju >6t Ȟx%9>Ƣ:8X h"d99?+ flS$`L |Rw*=`1/2&:|msF5ieK sD(4=d,O:H96I bu<0&:lrÛԇS9B~ɡΧr8u ˚!ɰNܦ.k""lXW$ƿÑ筣6.ߚ=0>d| PەŜv7Q-5Qհ$Y22@4Ź*`S쬇FQ8['6`"*9pJuLs`ŷ*֠bhotXJ,-@9i09` *SUԇI+!G5Dе#婬KCs!C@9i2rץ0$A.a.h5SbЛ@ܡ6oy9HkO=&\K3+I~HYrHY-7%7:BKD4I̓t@L/-`'3d>@*@d .(aTΌ2J󢧐0ɼKrN:JtΖ(L%gA9~h㠄߀.+&ҧ: QnFNYq-7?'' j\w-IgMgO[l$d| ,f͢fMVsDF?W)-879Wcm0F.6PJv߬m~"t DUR`m}I .ĔR qMLI:1e=#) ] hCǹy k\2~$kBN^Y -Q5)M(K 4 '`,@UGji]$ Hg `KzATs]y 2mB(sURpe3ǐF)q3-$5P\5-3Q$`$ 2=@ |axA|O@- 1$0#@pB[a2UJIE#Gz'jkd]l|G3 sqk&;(Cɣ^7Z]ٔ`^υhy#F*~W O 3,[h.r1i[Rަ\[=?fH0Al4Ms=*=IYwů061ˌ@dͅ}n?,r<}e ~ُ=>{DZTvGSE88C{ج Zirǧq3S ~ܣo@l7kF@Jɐ4C6Q>!u@l2xն0ω0L!V6ŬdXb^@:eGe Wmhs먇_=R5@U| s_c\Q6L ~uDxȲm~tv ! ?xEW'.8o-bh,<MGanUY#iV2Sa%G]dq;!8:Wfh4RUڤ  mXYLsRh:ZU U^KF@wĹBB,g4暌+m7`y96l)8 n[R-Xgs ZLk^+N3ap%<ڦ+dDZlw2RU}j$N {SEKg֖~kZwa vV]v5̜#5{\n?ᓋ׾{f6X:gb(m&sA RD"<l^Ľ^B`̚rwj;fUڳ`>/ruOr٦:;sl8 ׬ߵ}bx#n%"d#BYϧŎǴZ'nCvUi&ߠuܢM :>>=BWݿbuu򿲆@@7WdwreH7& ynBGl0%S,̊3Q^{=!-0 ̤USJ׫|~ß6]5ZWHVRgg5WNOTD0\-7g3;nBڿx'ktM-{rbT]i,-߂ƴa= mx"Zy\]KI*෾_1M^{`l~F5_{&MVmy[Nnc>g2Vʮ]! 8̍tro=Y<%`Qc~4ygJIB%Yj+!F ڎJ&58OXHUB [Z Vl-ED*=e~7S'{xxi'+KJO׍†]rf6NJ*k bbOx|OcuYIRիϝ__䶫;ktZF=\Ŷ_k!dK>kCpKrgk1M([E{Ȏ3:r.q\}Jbݍjf}[߿͌>׿i P Ms@]Z|cإuMe݂!]vC]Se?I-qxŦ)[ Իo 6! o7Zki_մÿ8A[;7vQB#T7vKy֡ ͸TBE7;6Ѕ)tfʛ]( 񶷬+`2+6ǝ#& 4s(mيFCl ռqFluno~(7.鍼~T9%F;4Z\A+X*:1;ghg\8h @YJMck052d3jI.win:Z#H1[(K+5;) _1@q@/! ʛ5c-rUAg>VG KEӥzU.1`괶64`AfdAT"t=]#8H ,NI"*ōFHc R3koTzoZa#~{τB5-keOlw*Zzʤ#ĜH6+myQ7㞁'ߢ3M!RiF+ӪkH~+ǎkX֙B.F?42],l:bZ/v!<-`4m$Dy!kr5;V1 ]k8l<'gW(:eM|&╦|ƈ"x1FLY*A2MbY8k۾xA{\Gځe:P;yѕ6c_-b^Tω%t ]Vu4CZwZ \@e}>{K`ҝxcIƞ5^7%l}\}*?ltMt+\>;#j 􇪕Qvh)RmN?{Z 6 beZ8"+Y܎ @>RҭT^z|bCbȞȣS^2a 9Xך^PSi뽌 \2\xb+z^1PګzIu #K7FQ'L\F4;%zP+>` lxPc,Gaǜ{v#6 Vqwf?asW_Ŭ=kQuz珫Mg3m] rU4ICMX2ْG,Xzwb!q*e[\6 V=IZߓ:k\:cFv+)O$Weq_ :G0p 'wU.>/]NLj,uԦe'k_k -"&œՇ)#k"y74o9],L&p1gM^IStj.쥿Ju]2;uѼ6XYb+XU,2>5$(ɳW%?Cdۖ 3tIa1UA_Â[tld8˄!AwsuĦCxr_^V#sw屩_>R skZt>kb A G]p Ƕ={ʆ}wJ~;0|uB#P9۪#zwaRbJUYkZvDje'ӸV`iD(DR~UHp5j\eĹ) Ll/9V*֣OЧ%hߧuOtwV@hQ5˧tf8*MQ($=jzez;-x> AeNr *CGnb>_ԯ~ΌIjUj-na&Zڟb湪Oev%Y)H$]ZY)5yxNW,?='L}@WFU$Ȭ})l^@5 Dt9Dx_ ;"鐕SvnjqWo.$ --kvb#jqͧڴ X/srXfjcZozF&2aX鲄r:+8ɛOŵXepij_V׺y^٬Y}]d9@'F^=!D F.m=XT4n>U6DdX} )Ք^ڧ0j7PL=0S6ov ǁO 5v;%sq >oЄ2sW4;RZd;VRذUo#bSiy^;uVt֞[rIW|-AAzU!gIWkfX'*.ղؼg[䖡X"] }trr$(J-CA`qv";&JڼWƑMc@VlqN{&^~EәfضE 0t#դ8.4Z.0<7@ND0 !`ڧR:<+f,(MͫMR'^ xFu?[["l֑.bΜ1Κ\X*ߥ:R멒xgԫVԆTښ!* z$UѪs`gJ'z٣\1 nA'bvFWKكN4\V?ٛ]qmDb}OcB_SMI~ti҄u_iؿ$xsl|1=[)[jo զi?3ޔj[*ړuY3!]` !LۃwuZ{ ѴL !1"AQa 2Bq#3Rb$CSr04cs%Ppt?J$f>SV+eUM=\ %C<?,P崵.>hᅥK n =kUrb\zqΡco7?+%M.\#קO?*h*(7:Re}}=%tp-,mdiKcp`<$"\peu1kŪ=rϗ(ZR5Ǒ|5~NVMck ,q*I!|I}h2ycYNWsf 4ThVYvXb,4^');i)Ufm#Wǐ5MOf;~3,Zlnc{@;epуdzfi2y/ UzoR|O^*ic̖Q+b=5)_l X#DHt rE8+8=Onsqjg]Mʫs~qk3N JV )`{?G)#ԇ3$3MrSj"6N"JɤWx)͌j W3v"F+!RE5QM6U; _ 9-v?>XzYI ciۉWs:X[eP|TR^8<9:%F-{pG[jvF(eX|;1C_?.Ԕ[E{uZ,ǷUјef+#~WL7Jg w[VE=E`k}WlU[!5ݯs]f?Kz"A+h0(m uk.ݭd_+qH7B%c$Nayi:+_H y.!yKMQEQoK~K0!TO3v/ a x~=Llр7Xv-jdf0 )qoWƪ}[ *eiH[wDq:dU20`og[stD[L-bb z`w:P3iA4P̤X$42zڂ;cvcrS%UW"e8E'~WFDZ˩TlqrfgzML$ 2drA],=6ab_ u? 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'P劦 kLCDmGl@(:yڙa?`w0*q'i"tnjjoX5Z6nqJ΄] 0@qCca WRAQQūtTzo/pU6Tr+贰ڌCA!@7`pw1v/WnтYMpRw";ZɬCCOoZJYrryP B2B ߁D1@]UES q 1ޓhDE0Tڛ=qR@^Q+"4#xFHo:J'kްa]2ۮ1DOS]ˬ%'ǨHgYYYs{= 刪d{òNgR #dA;Y|cm9 %Ɲq: PWT euSW3km@i^T Ui񯕭qS plus.svg000066400000000000000000000036001505070741300400170ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_single/images image/svg+xml rightarrow.svg000066400000000000000000000036041505070741300412300ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_single/images image/svg+xml moltemplate_files/000077500000000000000000000000001505070741300405545ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_singlealkane50.lt000066400000000000000000000223111505070741300425140ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_single/moltemplate_files# This is a simple example showing how to build a long polymer # (in this case, an alkane chain). I split the # hexadecane molecule into individual CH2 and CH3 monomers. # I defined it this way so that you can easily modify # it to change the length of the alkane chain. import "ch2group.lt" # load the definition of the "CH2" object import "ch3group.lt" # load the definition of the "CH3" object # This is a long polymer consisting of 48 CH2 groups and 2 CH3 end-caps. Alkane50 inherits OPLSAA { create_var {$mol} # optional:force all monomers to share the same molecule-ID # Now create an array of 48 "CH2" monomers and 2 "CH3" monomers ## --- Method 1: Specify the position of each monomer manually --- monomers[0] = new CH3.rot(0,1,0,0).move(0.0,0,0) monomers[1] = new CH2.rot(180,1,0,0).move(1.2533223,0,0) monomers[2] = new CH2.rot(360,1,0,0).move(2.5066446,0,0) monomers[3] = new CH2.rot(540,1,0,0).move(3.7599669,0,0) monomers[4] = new CH2.rot(720,1,0,0).move(5.0132892,0,0) monomers[5] = new CH2.rot(900,1,0,0).move(6.2666115,0,0) monomers[6] = new CH2.rot(1080,1,0,0).move(7.5199338,0,0) monomers[7] = new CH2.rot(1260,1,0,0).move(8.7732561,0,0) monomers[8] = new CH2.rot(1440,1,0,0).move(10.0265784,0,0) monomers[9] = new CH2.rot(1620,1,0,0).move(11.2799007,0,0) monomers[10] = new CH2.rot(1800,1,0,0).move(12.533223,0,0) monomers[11] = new CH2.rot(1980,1,0,0).move(13.7865453,0,0) monomers[12] = new CH2.rot(2160,1,0,0).move(15.0398676,0,0) monomers[13] = new CH2.rot(2340,1,0,0).move(16.2931899,0,0) monomers[14] = new CH2.rot(2520,1,0,0).move(17.5465122,0,0) monomers[15] = new CH2.rot(2700,1,0,0).move(18.7998345,0,0) monomers[16] = new CH2.rot(2880,1,0,0).move(20.0531568,0,0) monomers[17] = new CH2.rot(3060,1,0,0).move(21.3064791,0,0) monomers[18] = new CH2.rot(3240,1,0,0).move(22.5598014,0,0) monomers[19] = new CH2.rot(3420,1,0,0).move(23.8131237,0,0) monomers[20] = new CH2.rot(3600,1,0,0).move(25.066446,0,0) monomers[21] = new CH2.rot(3780,1,0,0).move(26.3197683,0,0) monomers[22] = new CH2.rot(3960,1,0,0).move(27.5730906,0,0) monomers[23] = new CH2.rot(4140,1,0,0).move(28.8264129,0,0) monomers[24] = new CH2.rot(4320,1,0,0).move(30.0797352,0,0) monomers[25] = new CH2.rot(4500,1,0,0).move(31.3330575,0,0) monomers[26] = new CH2.rot(4680,1,0,0).move(32.5863798,0,0) monomers[27] = new CH2.rot(4860,1,0,0).move(33.8397021,0,0) monomers[28] = new CH2.rot(5040,1,0,0).move(35.0930244,0,0) monomers[29] = new CH2.rot(5220,1,0,0).move(36.3463467,0,0) monomers[30] = new CH2.rot(5400,1,0,0).move(37.599669,0,0) monomers[31] = new CH2.rot(5580,1,0,0).move(38.8529913,0,0) monomers[32] = new CH2.rot(5760,1,0,0).move(40.1063136,0,0) monomers[33] = new CH2.rot(5940,1,0,0).move(41.3596359,0,0) monomers[34] = new CH2.rot(6120,1,0,0).move(42.6129582,0,0) monomers[35] = new CH2.rot(6300,1,0,0).move(43.8662805,0,0) monomers[36] = new CH2.rot(6480,1,0,0).move(45.1196028,0,0) monomers[37] = new CH2.rot(6660,1,0,0).move(46.3729251,0,0) monomers[38] = new CH2.rot(6840,1,0,0).move(47.6262474,0,0) monomers[39] = new CH2.rot(7020,1,0,0).move(48.8795697,0,0) monomers[40] = new CH2.rot(7200,1,0,0).move(50.132892,0,0) monomers[41] = new CH2.rot(7380,1,0,0).move(51.3862143,0,0) monomers[42] = new CH2.rot(7560,1,0,0).move(52.6395366,0,0) monomers[43] = new CH2.rot(7740,1,0,0).move(53.8928589,0,0) monomers[44] = new CH2.rot(7920,1,0,0).move(55.1461812,0,0) monomers[45] = new CH2.rot(8100,1,0,0).move(56.3995035,0,0) monomers[46] = new CH2.rot(8280,1,0,0).move(57.6528258,0,0) monomers[47] = new CH2.rot(8460,1,0,0).move(58.9061481,0,0) monomers[48] = new CH2.rot(8640,1,0,0).move(60.1594704,0,0) monomers[49] = new CH3.rot(8820,1,0,0).rot(180,0,1,0).move(61.4127927,0,0) # (See below for a python script to generate this long list of commands.) ## Alternative strategies: ## ## --- Method 2: Create many monomers with a single "new" command --- ## The first monomer is of type "CH3" # monomers[0] = new CH3 ## The monomers in the middle of the polymer (indices 1-48) are of type "CH2" ## We can create them all with a single command. # monomers[1-48] = new CH2[48].rot(180,1,0,0).move(1.2533223,0,0) ## Note: Each monomer is rotated 180 degrees with respect to the previous ## monomer, and then moved 1.2533223 Angstroms down the X axis. ## Now move monomers 1-14 to avoid overlap with the first monomer(monomers[0]) # monomers[1-48].rot(180,1,0,0).move(1.2533223,0,0) ## The final monomer is of type "CH3" and we want to position it at the end: # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0) ## Note 61.4127927=(50-1)*1.2533223 ## ## --- Method 3: create polymer and redefine the ends: ---- ## Create a long polymer consisting only of monomers of type "CH2" # monomers = new CH2 [50].rot(180,1,0,0).move(1.2533223,0,0) ## Delete the CH2 monomers at the beginning and end, and replace them with CH3 # delete monomers[0] # delete monomers[49] # monomers[0] = new CH3 # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0) ## (Note: This approach changes the order of the atoms in the DATA file.) # Now add a list of bonds connecting the carbon atoms together: # (Angles, dihedrals, impropers will be automatically added later.) write('Data Bond List') { $bond:b1 $atom:monomers[0]/c $atom:monomers[1]/c $bond:b2 $atom:monomers[1]/c $atom:monomers[2]/c $bond:b3 $atom:monomers[2]/c $atom:monomers[3]/c $bond:b4 $atom:monomers[3]/c $atom:monomers[4]/c $bond:b5 $atom:monomers[4]/c $atom:monomers[5]/c $bond:b6 $atom:monomers[5]/c $atom:monomers[6]/c $bond:b7 $atom:monomers[6]/c $atom:monomers[7]/c $bond:b8 $atom:monomers[7]/c $atom:monomers[8]/c $bond:b9 $atom:monomers[8]/c $atom:monomers[9]/c $bond:b10 $atom:monomers[9]/c $atom:monomers[10]/c $bond:b11 $atom:monomers[10]/c $atom:monomers[11]/c $bond:b12 $atom:monomers[11]/c $atom:monomers[12]/c $bond:b13 $atom:monomers[12]/c $atom:monomers[13]/c $bond:b14 $atom:monomers[13]/c $atom:monomers[14]/c $bond:b15 $atom:monomers[14]/c $atom:monomers[15]/c $bond:b16 $atom:monomers[15]/c $atom:monomers[16]/c $bond:b17 $atom:monomers[16]/c $atom:monomers[17]/c $bond:b18 $atom:monomers[17]/c $atom:monomers[18]/c $bond:b19 $atom:monomers[18]/c $atom:monomers[19]/c $bond:b20 $atom:monomers[19]/c $atom:monomers[20]/c $bond:b21 $atom:monomers[20]/c $atom:monomers[21]/c $bond:b22 $atom:monomers[21]/c $atom:monomers[22]/c $bond:b23 $atom:monomers[22]/c $atom:monomers[23]/c $bond:b24 $atom:monomers[23]/c $atom:monomers[24]/c $bond:b25 $atom:monomers[24]/c $atom:monomers[25]/c $bond:b26 $atom:monomers[25]/c $atom:monomers[26]/c $bond:b27 $atom:monomers[26]/c $atom:monomers[27]/c $bond:b28 $atom:monomers[27]/c $atom:monomers[28]/c $bond:b29 $atom:monomers[28]/c $atom:monomers[29]/c $bond:b30 $atom:monomers[29]/c $atom:monomers[30]/c $bond:b31 $atom:monomers[30]/c $atom:monomers[31]/c $bond:b32 $atom:monomers[31]/c $atom:monomers[32]/c $bond:b33 $atom:monomers[32]/c $atom:monomers[33]/c $bond:b34 $atom:monomers[33]/c $atom:monomers[34]/c $bond:b35 $atom:monomers[34]/c $atom:monomers[35]/c $bond:b36 $atom:monomers[35]/c $atom:monomers[36]/c $bond:b37 $atom:monomers[36]/c $atom:monomers[37]/c $bond:b38 $atom:monomers[37]/c $atom:monomers[38]/c $bond:b39 $atom:monomers[38]/c $atom:monomers[39]/c $bond:b40 $atom:monomers[39]/c $atom:monomers[40]/c $bond:b41 $atom:monomers[40]/c $atom:monomers[41]/c $bond:b42 $atom:monomers[41]/c $atom:monomers[42]/c $bond:b43 $atom:monomers[42]/c $atom:monomers[43]/c $bond:b44 $atom:monomers[43]/c $atom:monomers[44]/c $bond:b45 $atom:monomers[44]/c $atom:monomers[45]/c $bond:b46 $atom:monomers[45]/c $atom:monomers[46]/c $bond:b47 $atom:monomers[46]/c $atom:monomers[47]/c $bond:b48 $atom:monomers[47]/c $atom:monomers[48]/c $bond:b49 $atom:monomers[48]/c $atom:monomers[49]/c } } # Alkane50 # ------------------------------------------------------------------------- # Note: The following short python script was used to generate the text above: #N=50 #print(' monomers[0] = new CH3') #for i in range(1,N-1): # print(' monomers['+str(i)+'] = new CH2.rot('+str(180*i)+',1,0,0).move('+str(i*1.2533223)+',0,0)') #i=N-1 #print(' monomers['+str(i)+'] = new CH3.rot('+str(180*i)+',1,0,0).rot(180,0,1,0).move('+str(i*1.2533223)+',0,0)') ## generate the list of bonds #print(' write("Data Bond List") {') #for i in range(0,N-1): # print(' $bond:b'+str(i+1)+' $atom:monomers['+str(i)+']/c $atom:monomers['+str(i+1)+']/c') #print(' }') # ---------- (scratchwork calculations for the atomic coordinates) ---------- # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163316030377 # DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 # DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 # ------------------------------------------------------------------------- ch2group.lt000066400000000000000000000053531505070741300426540ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_single/moltemplate_files# This file contains a definition for the "CH2" molecular subunit. # First, load the OPLS force field parameters we will need. # This file is located in the "force_fields" subdirectory # distributed with moltemplate. import "loplsaa2008.lt" # <-- defines the standard "OPLSAA" force field and # custom parameters for long alkane chains taken from # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 # To use the ordinary OPLSAA force field parameters, # (instead of the Sui et al. parameters), change the # atom types below from "@atom:81L","@atom:85LCH3" to # "@atom:81" and "@atom:85" (defined in oplsaa2008.lt) # Then define "CH2": CH2 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:81L 0.0 0.000000 0.000000 0.000000 $atom:H1 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 0.892431 $atom:H2 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 -0.892431 } write('Data Bond List') { $bond:ch1 $atom:c $atom:H1 $bond:ch2 $atom:c $atom:H2 } # Atom type numbers (@atom:81L,@atom:85LCH3) are defined in "loplsaa2008.lt": # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" # In this example, atomic charges are generated by atom type (according to the # rules in loplsaa2008.lt), and can be omitted. Just leave them as "0.0" for # now. The "..." in "$mol:..." tells moltemplate that this molecule may be # part of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH2 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH2.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 ch3group.lt000066400000000000000000000055261505070741300426570ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_single/moltemplate_files# This file contains a definition for the "CH3" molecular subunit. # First, load the OPLS force field parameters we will need. # This file is located in the "force_fields" subdirectory # distributed with moltemplate. import "loplsaa2008.lt" # <-- defines the standard "OPLSAA" force field and # custom parameters for long alkane chains taken from # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 # To use the ordinary OPLSAA force field parameters, # (instead of the Sui et al. parameters), change the # atom types below from "@atom:80L","@atom:85LCH3" to # "@atom:80" and "@atom:85" (defined in oplsaa2008.lt) # Then define "CH3": CH3 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:80L 0.0 0.000000 0.000000 0.000000 $atom:H1 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 0.892431 $atom:H2 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 -0.892431 $atom:H3 $mol:... @atom:85LCH3 0.0 -0.892431 -0.631044 0.000000 } write('Data Bond List') { $bond:ch1 $atom:c $atom:H1 $bond:ch2 $atom:c $atom:H2 $bond:ch3 $atom:c $atom:H3 } # Atom type numbers (@atom:81L,@atom:85LCH3) are defined in "loplsaa2008.lt": # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" # In this example, atomic charges are generated by atom type (according to the # rules in loplsaa2008.lt), and can be omitted. Just leave them as "0.0" for # now. The "..." in "$mol:..." tells moltemplate that this molecule may be # part of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH3 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH3.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 system.lt000066400000000000000000000015351505070741300424450ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_single/moltemplate_filesimport "alkane50.lt" # Defines the "Alkane50" molecule polymer = new Alkane50 # Specify the size of the world the polymer lives in: write_once("Data Boundary") { 0.0 72.0 xlo xhi 0.0 72.0 ylo yhi 0.0 72.0 zlo zhi } ############################################################################### # Note: If you want to create multiple polymers, and/or mix them with other # molecules, just add more "new" commands, for example: # polymer1 = new Alkane50.move(0,0,10) # polymer2 = new Alkane50.move(0,0,20) # : # ...or use array notation, for example: # polymers = new Alkane50[20].move(0,0,10) # # Note: Multidimensional arrays can be used to fill a planar region or a volume # polymers = new Alkane50 [4].move(0, 0, 30.0) # [4].move(0, 30.0, 0) # [2].move(70.0, 0, 0) run.in.min000066400000000000000000000020761505070741300367720ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_single# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" include "system.in.charges" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- # Note: The minimization step is not necessary in this example. However # in general, it's always a good idea to minimize the system beforehand. thermo 50 dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz minimize 1.0e-4 1.0e-6 100000 400000 # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) write_data system_after_min.data run.in.nvt000066400000000000000000000022671505070741300370200ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/alkane_chain_single# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must minimize the system beforehand by using "run.in.min". # This will create the file "system_after_min.data" which this file reads. # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier simulation read_data "system_after_min.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" include "system.in.charges" # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 500 #thermo_modify flush yes run 1000000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/butane/000077500000000000000000000000001505070741300324465ustar00rootroot00000000000000README.md000066400000000000000000000065371505070741300336610ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/butaneButane example ============== This example is a simple simulation of many short alkane chains (butane) in a box near the boiling point at atmospheric pressure. The butane molecule in this example (defined in the [butane.lt](moltemplate_files/butane.lt) file) was constructed from monomeric subunits (named "CH2", and "CH3"). #### Images The number of molecules and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ### Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Details The "Butane" molecule, as well as the "CH2", and "CH3" monomers it contains, use the OPLSAA force-field. As with all of the OPLSAA examples, when we define these molecules, we only specify the atom names, bond list, and coordinates. We do not have to list the atom charges, angles, dihedrals, or impropers. The rules for creating atomic charge and angle topology are contained in the ["oplsaa2008.lt"](../../../../moltemplate/force_fields/oplsaa2008.lt) file. To let moltemplate know that you want to use these rules, define your molecules (and molecular subunits) this way: ``` import "oplsaa2008.lt" CH2 inherits OPLSAA { ... } # (see "ch2group.lt") CH3 inherits OPLSAA { ... } # (see "ch3group.lt") Butane inherits OPLSAA { ... } # (see "butane.lt") ``` ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2008.lt"](../../../moltemplate/force_fields/oplsaa2008.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. ### Manual control of bond and angle interactions If necessary, you can customize existing bonds, angles, dihedrals etc. in your molecule (eg. *Butane*), or add new ones (if the force field does not define them). To do this, edit the corresponding LT file (eg. ["butane.lt"](./moltemplate_files/butane.lt)), and add extra sections to that file (eg. *write("Data Bonds")* or *write("Data Angles")*). Then add a list of bonded interactions to these sections (containing lines similar to *"\$bond:c7h5 @bond:CustomType \$atom:c7 \$atom:h5"*). By default, this will override the bond and bonded angular interactions created by the force field. For more details, read the chapter in the moltemplate manual named "Customizing molecule position and topology".) README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300405160ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/butane # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) README_run.sh000077500000000000000000000026731505070741300345570ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/butane# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and relaxation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000020611505070741300351020ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/butane # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -checkff system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh README_visualize.txt000066400000000000000000000055431505070741300361670ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/butane ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} pbc box -shiftcenterrel {-0.05 -0.05 -0.05} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) images/000077500000000000000000000000001505070741300336345ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/butaneafter_pressure_equilibration_LR.jpg000066400000000000000000000671331505070741300427250ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/butane/imagesJFIFHHC     C    R=C7/ܾ\bF6-/`qg>Vˬf(w-yz+Ȣ'6?rV3QA6n^r8:j?I2Yf_>n7y=e+EZOT}'U@~k}NyŨ R(ZVt}|,&yj0{ziӸ6/W.e,oaG .|[BT\-wYU/W7ީ³dϚ73>{H*RǝƬظC:J[S=sks|E2=Lf:2eғK^ezt4+Dd{o3{˯`YY2N sYz#Wnyu"tp]:x}<0y[=^nWLg_ôÒ[.fӾow\!h8ql[~$| 4nϟVׯO\E #;rA?U̷v8k -mxn%i'{h\mȺKʺ |ncTmI?3߰RD>6>5}>ǿ]"I'uR{bIZoR[- !"$1#03@P`7p& oOmG\ m;c ?/޴Qsg`DL5ޅY1,.v%bۗjkjP&-$(SFYٰH;gMZU3A\&A_e ~ȶ4L >ŕճ9Z 4Fձ#k,YΔ֥m2 }++e)`6u\1ՕZ}ڧ%;iy5u/?f/]2kk(AvjWUjVp0M9 ֠jjĉb3Dk)L@jb`"Zc}2JT^j@CviUJgplЖݱ!JK U)׃YX A.|aUlb|Y-h+kwX\R|z &'p6R .}6 cQz)۔@S.0ѰZL&*3V~r*)"ДKsS!Zb;D-~Y82fg[V7-UUlJfV"r $]`8Dpޣը}^Q\ejQ7!uk7<αh JN]Ф%`L>"GX_VUs)9r⇞F$^}lbm̾^r-T?I9r%l:5KV_+!h+ jBdwV͙S]Z[_\ج _OuO;`fUƣ2rSYh‹Rp[b $a0B|RfZŝp鼥ڿԙ{sgBAS2Sq2d6Wh}A*@y2a;03L+ۀa)p[̐kU!xQ2uZln\N h6S3ٚSW,iI:|+&\2K ¸BW+5hZ(: _-lc?>3''aVE,[[ 2w$PNDqDEG4 9ؐZ掄K'$&e%^BFp\hmqqZ>>}>}%&qؘlʳ}ȼЭU*I@"@ދT҅\ٔ9o@D^cd ɘ1I?{\lϕ8$ Hbk\|A^#ZOOᳰu353E&UKaiVqʋ2U 8'W=wpDpd̫m*#.S B",H*v$&SF]υș~؏udž7PBk]P! 2p2;J I%IDޘfB跸&9g՟4ulYL\sVY.hl L"xO&8SICkUn4_|is-L;[JD`u@:Ԅ9*nUr ] C]mȴZpsΆ&xզ4.<$]yYppޚfQbI=*4'DZy3or&Q3ma|Ci1=% wF'RRQvĢ/tȤGO8ld@ZpF|-R('q}c/އպSvP)1* u'nU[5ְI[ܑ5LZ8֟u-󝓄a5M).u(MN)'4 u*jFh)qB$:5 ΊSE %V֜ԜTMmS9ʣP0!AbeIm!٢V$=>{ _ÿk;N=]p.`FL96R-HLl#ЀDBcCӝUZ'4X'ei0o <ưl\uI9dL»͖EަD*Ɍi̬n\f' 2E2cggpMh~ݵlTt\Jn1`˄ TT1pSYiM-!PM֜uiV} &:fwsBaY0nr5]FQђ)&U[KH2PǫZFk4Қ@h:wdn4Z5o56ٮ5ɰ(9&S6mU ?zGd_J.(|?M-&#le %zDB%5 qMv4sBo4@6%GBnnZ{=,w67pϘv~.6ɺpq7Mi@jTS]w"&AlD,*aslAdaP޴0t;g/hx{߲h1S'jS(l恃+Cf$Uh+ ;"3 C@TW ltyV.v_8NM'gW3iEFX}.Ee^Q6li t]k 2CdCLFX5>2+ʺo!༣7Z-a\=)Hp aXzV@ih̯h{?Ȯ;A?r{_4n-ݡa㲇Nɫ+Oߞ򾍡?ĭc3l2?IK !"1AQa#2q B3R$br5c04d@CPS`?E{f5r"e"7/}Ud$kkp4sTVYTE`4t6DXxSN:x Jk$kW!+f@(߹VOzwݫ܎3C[dF Ԥ R^2LqQC 1OfV]GYF#YQWT3e~T6Ƽ 4\3asc,Rt㛿gX)/  yqk;$yUE"1퇼|֘KqПZr &sʲEFqa%\|/!7͹4䙄nwI1}>[UU4f yYUI506; Behw$uRMw*_c͂'sU$PǼ8^gH\Ze)s.i3tr4m$m4Yf57dw^':0q^7^H瞟ڒ,OUY&ŕ4#Lj&B< MD$Zx<*±cooG%iM`&6GZBO q <)I <{0ڊ-~Wj2$W dPJjMJ؎ kviv)zU 21#`H@=;UMbPh:u.2'}RIsöw +}!t\ j !0[օRN9c adswa{q4%f@튑ԓy}f_F͏վ?# #Ȏ;cdk{,hhZm 3t,8~: 2({+gcխ8 'zv,Ǣ)j{I-} HeY#*VNB9w])}ib2glU\L;C Sb.#6-7jt[y.}t\q%*&00+[~S5sF /]ȑcsU)puf%ˏ:Dkxy({QWNzIZxʪ?۵(ωQ:j*, /$⃡?Ʈ% 4 _?ݸØw;`)J~N=Ҽo䗋#8S.db t\Dx"<|ަXTRΣ-(yW[ydCpi xQ8SFZũm ޓ6cRNv.*kXn.F PUN I7ݿҦwҒ#5*fHFϿ\SKes3RCTpv]1(F A£#1̙~])lSLI3m<"Cn%Hn.&O(N5)Cx\24z:KY")0g '=E901l yx 륓onbI ʃYMR1[]!zL)6˳;wm!g t m cu!k}&'{d~9d qV%%P;R5i|VoPL}h$ן#}QqRUMlNS eAPuM<~Xp#\Ve24Kz7,J}ve5X@|9v ër㙱 !~u5۲,V6mVEK?BU-3I͖[ʼnҌ#j ; ガd'OCD2 pd,1ND\odqdBv||Vy7s>﨤g}jY>`0~ƕʯ#Π0 21IQ&e* G?DU|ޯDw$X x2~cǝ\m;]LƇٝw;t$r#'ݩ=+Ucqqfѩ;H޻U5Y/'}=icIAx8,,TcGu.&D@rj?2ȷ(=?J (JDhǟzvLHF8A\w'uO}#^Θ2|rnJh) ^돕]`І)#5+jOsI \ޘ pVϕMR1Op`I3]mHG0l{6s54{A\p \/' qR_G"Iˆ pO#Z5)wb36PCjc,~.5)ݤdF!y&fUv'\K,Je8f8 ˍtzîc u#A'֖+6l _zmFu󥇉Hpri 98gs>޵k2ț(g ?OMŀGJϥBHs5=]X 1H»VsgGP^6Wt>n.FG*fې@ M6KaPҡXrF$E8=tR(㶓Qs$B<,u~T qP!q~t ys8ȯYV㗆ȫ$\p<-KybG1ٶ<齥0eltl׉]ľ`Ji/>Ɲ ^6q Yx0{'ϡZ%;TBIyuE9cs Vf\K3lך_ii#|r*HᴎONpŧ?MvhGT>ּI֥We-2As፽mO4 [V$IVX}QQY-LđRaW=iTx)#N88fRy[,k#r$Tݍ,j=ܴGRUYoGY[|eWAʵijQbI qM"6NTn<q@\{Ih>I7\[#Ep|sڙY[Rٕ\w.2{EF{oΐG{}nB>Q%ԼGS|z4Qҹ|jZ XU[\_lў܅zoI,|KFJMr$+h΅IT#[+s[Yo}[?׈Ms)VN?Gm[|;Bi% ?O+!1AQaq 0@P`?!]ծ",|a \ Je 1$Vt7F'#]_H$Mɨ@/O FGB 'bv&,t8L2zˋGq!Q"f= 9)2 ᲜX$pZ;O`\ D`>zigu0Y(tn0vʎ\RdP0ʫh}]o%q^ f0xQɴq4x,H-*Y92f)MI~.G)qb Yԁ} g‹u -B_aT, Br#q=ic*$ZBʲ'"8{sC߫E׌} RE0Wƪ)9:D50$+8ʳ<(LHd"; ^ALHw 6_)(ҹN'!Ĉec%&SN2ŀ&`YN rI׍,Y7CGAAkbdKU`C$hwX8sNrA3k{Z& k5z椹57QEֲW-0-S9(LLL?m&#uR;qWF:nkJŰ;&1r$I?`XnZZH(ﬨKM$TߜliUX-!NpY{] mʋ2t-V`5>(I&Qd)6u'dWZJ^&b| Y5!+s6Z OsDDt%ªJwKǘhjpW"yBBkj[bÊAO/FHz1h@@JoCïYF=Nq*V*#uEh3)f8fFFI뼒"M"qeFy>:ut4 3ʡla5 ?4lL#?*'`^> _85r.F^Mp^n@F[0`֧xcZ 9sl鏣b."/X l4w Cp'Q"! y[Y3XZ>]^ `qyDo 1Z0ck Ca"Ӱ[ u$  JJ(IH԰lM^MhχԳ_A/Bgs),rŁdr0[ Y?Y:('-ȒR&^2GfxÃ9xx|璹cZ0k>Kqc6ZrF$a2BXj^2ݢ]KRnK{)&Dz1gL/,>YD@F٢>3I-pY]yP$ b+4MȈ^xN#u:dN/S4j83ScLv-~}X46~KF_D nK!f_8TNO@tZ;%?+*tik( 4f/2#|cY t̪,Zp,WGcE/32897R߷ 0hf̜91}?'1-Z;8&`[g A#i7+Y+ufh4i x)[3v &8bCB<!7XO>CYE#%!B2P).r" I|H慏E"oR⧍6C,W?y?)-Oa&ZB$E kc)! b{ޠK& K8;00#?~Kn#婞:8hcGRguq\'CF`s'OYx2 EwˏTΕ&eٞxo SFOo3!) 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CH2.move(0,0.4431163,0) # ---- NOTES: ---- # # Atom type numbers (@atom:80,81,85) are defined in "oplsaa2008.lt", # @atom:80 "Alkane CH3-" # @atom:81 "Alkane -CH2-" # @atom:85 "Alkane H-C CH3" # @atom:85 "Alkane H-C CH2" # In this example, atomic charges are generated by atom type (according to the # rules in oplsaa2008.lt), and can be omitted. Just leave them as "0.00" for now. # The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. # ######### (scratchwork calculations for the atomic coordinates) ######### # # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 ch3group.lt000066400000000000000000000045241505070741300401740ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/butane/moltemplate_files# This file contains a definition for the "CH3" molecular subunit. # First, load the OPLS force field parameters we will need. # This file is located in the "force_fields" subdirectory # of the moltemplate distribution. import "oplsaa2008.lt" # <-- defines the standard "OPLSAA" force field # Then define "CH3": CH3 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:80 0.0 0.000000 0.000000 0.000000 $atom:h1 $mol:... @atom:85 0.0 0.000000 0.631044 0.892431 $atom:h2 $mol:... @atom:85 0.0 0.000000 0.631044 -0.892431 $atom:h3 $mol:... @atom:85 0.0 -0.892431 -0.631044 0.000000 } write('Data Bond List') { $bond:ch1 $atom:c $atom:h1 $bond:ch2 $atom:c $atom:h2 $bond:ch3 $atom:c $atom:h3 } } # CH3 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH3.move(0,0.4431163,0) # ---- NOTES: ---- # # Atom type numbers (@atom:80,81,85) are defined in "oplsaa2008.lt", # @atom:80 "Alkane CH3-" # @atom:81 "Alkane -CH2-" # @atom:85 "Alkane H-C CH3" # @atom:85 "Alkane H-C CH2" # In this example, atomic charges are generated by atom type (according to the # rules in oplsaa2008.lt), and can be omitted. Just leave them as "0.00" for now. # The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. # ######### (scratchwork calculations for the atomic coordinates) ######### # # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 system.lt000066400000000000000000000013031505070741300377560ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/butane/moltemplate_files import "butane.lt" # <- defines the "Butane" molecule type. # Periodic boundary conditions: write_once("Data Boundary") { 0.0 62.4 xlo xhi 0.0 62.4 ylo yhi 0.0 62.4 zlo zhi } # Generate an array of 864 = 12 x 12 x 6 Butane molecules # which (more or less) uniformly fills the simulation box: molecules = new Butane [12].move(0, 0, 5.2) [12].move(0, 5.2, 0) [6].move(10.4, 0, 0) # NOTE: The spacing between molecules is large. There should be extra room to # move during the initial stages of equilibration. However, you will have to # run the simulation at NPT conditions later to compress the system to a # more realistic density. run.in.npt000066400000000000000000000070351505070741300343300ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/butane# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # ------------------------------- Run Section ------------------------------- # To avoid explosions, I have a 4-step equilibraion process (expand, minimize, # reorient, compress). The system (as defined in the "system.data" file) # is already expanded. That means there are 3 steps left: dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal epair ebond eangle edihed press vol thermo 50 thermo_modify norm yes # -- Equilibration: part 1: initial minimization -- # Note: In general, it's always a good idea to minimize the system at first. minimize 1.0e-5 1.0e-7 100000 400000 undump dumpeq1 write_data system_after_eq1_min.data # -- Equilibration part 2: reorienting the molecules (NVT) -- timestep 1.0 dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz # Give each atom a random initial velocity consistent with a system at 900.0K. velocity all create 900.0 12345 # Run the system at high temperature (at constant volume) to reorient the # the molecules (which would otherwise be pointing in the same direction). # To speed it up, I randomize the atomic positions for a few thousand steps # using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). # (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) fix fxlan all langevin 900.0 900.0 120 48279 fix fxnve all nve run 4000 unfix fxlan unfix fxnve # Now continue the simulation at high temperature using fix nvt (Nose-Hoover). fix fxnvt all nvt temp 900.0 900.0 100.0 run 10000 undump dumpeq2 write_data system_after_eq2_reorient.data unfix fxnvt # -- equilibration part 3: Equilibrating the density (NPT) -- # Originally, the simulation box (in "system.data" and "system.lt") was # unrealistically large. The spacing between the molecules was large also. # I did this to enable the molecules to move freely and reorient themselves. # After doing that, we should run the simulation under NPT conditions to # allow the simulation box to contract to it's natural size. # To help it collapse, we begin the simulation at a relatively high pressure # Later on, we will slowly decrease it to 1 bar. # First cool the system. (Do this at high pressure to avoid bubble formation.) dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0 timestep 1.0 run 20000 # At the very end of the previous simulation, the temperature dropped below # the boiling point. Run the simulation for longer at these conditions to # give it a chance for the vapor -> liquid transition to complete. # We will also slowly decrease the pressure to 1 bar. unfix fxnpt fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 timestep 1.0 run 100000 write_data system_after_eq3_npt.data run.in.nvt000066400000000000000000000031121505070741300343260ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/butane# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data system_after_eq3_npt.data # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- # Give each atom a random initial velocity consistent with a system at 260.0K. velocity all create 260.0 12345 timestep 1.0 dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 260.0 260.0 500.0 tchain 1 thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 100 thermo_modify norm yes run 50000 write_data system_after_nvt.data ethylene+benzene/000077500000000000000000000000001505070741300343505ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008README.md000066400000000000000000000042501505070741300356300ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzeneEthylene, Benzene mixture ============== A mixture of two small organic molecules using the *OPLSAA* force field. In this example, the ethylene molecules were initially arranged in a rectangular lattice. The benzene molecules were also arranged in a lattice, and were shifted to avoid overlap with the ethylene molecules. *(Alternatively, you can create a single lattice and specify the number of ethelene and benzene molecules you want in it using moltemplate's "new random([],[])" command, which is explained in [the manual](https://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1). This gives you more control over the concentration of each ingredient. You can also use PACKMOL to create random mixtures of molecules.)* #### Images The number of molecules, positions, and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ## Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2008.lt"](../../../moltemplate/force_fields/oplsaa2008.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300424770ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) README_run.sh000077500000000000000000000026731505070741300365400ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000020611505070741300370630ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -checkff system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh README_visualize.txt000066400000000000000000000055561505070741300401540ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} pbc box -shiftcenterrel {-0.05 -0.05 -0.05} -width 0.5 Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) images/000077500000000000000000000000001505070741300356155ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzenebenzene.jpg000066400000000000000000000352701505070741300377540ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene/imagesJFIFHHC     C    _yK,+#GB+r^gm@|Ƕ®Lb {_=uX6Wmϧ۰NSy{5X~ܖsUO^\ެZ^.Mڽͱ\W;J:Z+Ju/gU8fo8_ {l~\ӋdyW.])ȥlbJ e6WDb~a f$jػn`_Ϗ9l2Ė> y#D3~T 5ֺ\^1:ն17Kà񇆘/sg^ozȫ0vgkQ8Si=gf~fdYb&RY3 ߁n~U汄͸^{F )WnL.~Y4}MEgcF;ukp%˼k'R˄ 3͒0¿o}'W0~y6@ي^kskJ[v%)F5Yct񼳟L<6{ru3WR<4JnQֿIKs)?[mΖЫO1xƖk}\!3;Gc4FfmLg,Igٍ鞗w99F\ʜUr]UzmjO"x[V{4_t˼o˅yxG]~͟7g jzx[è#rZ5VsKQ< q f/qwkO/NvjnoVq[=9%kn=cگ7ϚVs1~5\3\+A & n]+:0?=Z|c#xı^fWxηLW{poWsxV:t=5G= 1h]Ǒ<)gb׏=-kgsbV>Ncy=tJ}nvנ쾯NJ@? 1uyZ9ǩdy;h)sOt`'r|cGxPJݞFSs'R99AoC}>CWxVN0̖vsz :ܝX5ՙmgv-̔O[#stN^NS+ 0!"1@#o-k1Rn󒺨<JNo Ʋ$nȧ蕌-Ų˵Wv=4&>NMInMte-t;{h4,_>*kZdЫesLnj#րi94ӧs3%wBuXFb}Pmާ KFڲzc䚶raSoRZ;d19j}Mo+9N۽D6YQq]8v>~eqRI9 uћOE)鰧r-ٽjAyl`- P-.R-:+ɎMclO~Th. آ/pY'Rx\vmRJ+a2lɳf򝹻7=vlပ$rLWl'<زӬz8봗6lQ:#ܛ8m6Z9VV7#٣q6(h s%Em5'nVq\ ;Cd*:mɲ}KJ'֩uPwKna=b"NlI^GFþ1qY;6V);YyQ>tx춚y-ja* Nb[6Գ3N|؍R?U*:Ӭ9m{Hu4kji?KڙSHJj1aL3SjTgit庻TشJRdEX:k2C~hc}0~EBPM"9Rf/]xwuZIZOMbgI cy/f ,nEy{k92U]hA;2'z?PMeѳf͜>Y nh+jw U, Ս^q.mKr!4w2>DJO[U疓m dg+;36ZO6ߨI1DAH'e^`u!- 0'^^ҜeijlOCbK}+98 hMb) rǍjqӢu(h"Kpۏ-/jS/'#{QC&e T*J+썏`QO[I0b\WʌHae \XA iSk/ʷ\I(nU&MȘ;eQJSxN7qUhU[lY?hϹCh;O2 !01"@AQa#Bq2R?]6)k$7/?‹Ac)2K-`6f;%TՐU<_\Q so#*Q'vD+(^D~ZzW'l՘&w宺qYPj^W49*GJ(*e~heQ:_0E]SEW=*:yg~X& g4۟o@߅c6hpUX,jI@N-;?lE p+$nW.Y Mhcl=y]зE_[z6 %۩tJW(}.<uL1UTwX}')Z>h= \j'X@(:XldFxRbq7M Nћ%3TpVVrFﭧV#!ulCҚy) [+D,*k.j<ڶOī"TAcX)5dA"jQbsUeA {w. d0웆p!B,ujš`ddT{sI@-;K5H˳>Y[k ƷiZum%ހjIK]$xAS?gyz_ Q* ԼAToJ>S¥Ġz+oYlaw*YoG ÚRu$f):gyj63HuyWT[8+&wMm4>Yu4bD ^W&\R2'YSZsYj#$anZvGKNgCvVx4ŖV?/$4`HHhHуG D(M\ 6&_)(G,mmHl%$;#Gp߻[E j5p dPlKx|s[L"NMLS/4C,U}6N=B }F>HOV 1o,%K hثSe/04S,vA~Ǩ'ioBZU7e~HeU>މG"/,Įj)"L0`KfEϨY2]0$G0`Hڡ^ ]F 1 %1[jɡ0$AzL0$i^=']|e迲$Mӄ;_茞M55Y.U׏Hq0`Hx6MVe[juh#Cwf)(G,lfҺ9b%ZZ<í~!E.)މ#Q>Jת0%o?Wnp""EN8esiH$&+frchM->,uc0`DtrC]\ ?86\{o%%Js1! $`<95 *F֌)DGYh5YVzc=Sc!%8{ܩIͷ"4+&F1ߧk -x{fDk>0` }l1fL4Ⱦrt| >Ť꺫Ne 8dO%̳:yYŔړDVMݴ_I<ͪiVZAޭT--Gy1Th- UƖCJQ-hp+K"Y|c!6U0ͧ/u5{˝[=ӢՔeS £jR}{4/M)F"/ϵ3dОםvFiyX5AjܴnT+` Ob㍮) Zr&l)l>.bVa+c˄z^?h"dD6zמW7+%)EL:#U!\տI`Mɼ֞UNW}n}G~~#0Ӧ(E̒98m͔*" KQz1yG/J^#xоVLܻ${C5~Ր>KhUݖ'I:+LaCEL]Tke)#""_]yX w Ymi]uT)>1qPtpTc.ieƾl;)Ek*:q҅8w]^Ls>dzmQyŘ~ۛ 4a&+/, 3(#l50cU6&yR׼}RNE*& ٌپI(/xwWF}Q qVhAR!/elKv{O$T* uo emEhRxe/{G8%0toRicY-W> F':pmu)~SYʹJ57EӾiBrTjIݓV$꣇y,iYAJ'`&qfǗq6R;q3I =*S%pP"_iXse›7A 0$9Y.ԩY&ZU˾.jKҸ2ڗ?(|oHO{X>e.'}7w&]*:-28(7F:1y]eJH&ϼ&:+pg,3Fg'ًpӆ.6!wX|Qzv'PaN_'SѯD5-1K̬.oEBA4 ('F1bYa k\.3qcӪ]4oM N*E^#_?qThf<#T=V3]N$" A`{)BXa!7P-2\mZ*8By>%qG['Yw_r)RdhP'_?lZ.]f]|?oZJy[( rDe_f8MbHNĝVsn <Og('$SD}ˉ&+X2sմ4-d'h3UR׺1Ma"RTĸUU)98| k(y W:mҫ#aVT0fڙ]j5Β2qNFq5NRLG̻.Pes]e,+-dm=.~ȴE m>YcFЌ!ֵgW0D]x1ʼQ~cMPֻק44chXg Q9 *"hjq;w{.JT(3ТФi8tJv\J&ϣaǷ&m"]+7sO0lg3(#"&98߼_`ݥw(vrbY[ `=@}`) "lAɇlex.MsJ)J?NT%A9ͻ(rrAٷ*]5l6L^HRF(3o٪.^|bO+vw{\B7exG}S3_q8NQIa }䲧[6c9f[ kӶEzDYu&He#1L(L;JؓR3+EQCoaiG08cY-N /wQ,q<Jv;԰+V&eDR*"8ϩ_Jk,: /kIV"? vՔ{{}ח?C]%u iFFY5~{n-乞/$Vnmcz3qܲZ*9>TQѷ`;dLcyJkXв1*?D#J<5/a`wj6VzO/<5EF-0{ fϯJՇrtd`s^Xu49\Թ kwͣ#Zλ0̥PASw bA~yHXY֘YUc=o-opH`ڱw2F5&9er톄|zLܹUjëZ_6; }!_XFkv3`<XXn2xDࠗ;ڎksսOe |ȫSqSez%pPd8њk\lIZiSs8VXLJycC$TSɈb1IfJMOH*U'/~cb8g5yU w׊A AA %H-y@@iC`OP23`KZoc6N26=={ͫXYe\A;H012Q(`yHWגc0ˆu3K(_021Qjmpx0 _ >®ьSu.qtdZ4iAIE^\nuTGaURРʹZ۔Szr7p>=YO%!(C+$ŕny ௩j(v$-h 7Xy逬 JRd|^DnWPgt;ZT'<ikD1q G5pMI[ jݠL\efM"kg@H^^@;f %)%}걼OgU4?૆_ Fy -m6O\Vt6< pjC ,jez)&`q+xLRcN1˞U{TWWv{TǡA+SY>!>͆ui9 v@sz6b=gbZqT0. 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"bLA!Џqhmº<Ɛ9]3Yh{5/5p KCVD21-<&Y@U<G ӄ%@~s)'z{@/DŽݎX Ap*J \r# R&dDd2^aTr"T_³߉'Ȓ I /{Xv*!ރ#plus.svg000066400000000000000000000036001505070741300373200ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene/images image/svg+xml rightarrow.svg000066400000000000000000000036041505070741300405310ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene/images image/svg+xml moltemplate_files/000077500000000000000000000000001505070741300400555ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzenebenzene.lt000066400000000000000000000046121505070741300420470ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene/moltemplate_filesimport "oplsaa2008.lt" # The "oplsaa2008.lt" file contains force-field parameters, atom type definitions, # partial charges, masses and bond-angle rules for the atoms in your system. # Note: # Atom type @atom:90 corresponds to "Aromatic C" # Atom type @atom:91 corresponds to "Aromatic H-C" Benzene inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z # comment write("Data Atoms") { $atom:c1 $mol @atom:90 0.00 -0.739 1.189 -0.00733 # 90<->"Aromatic C" $atom:c2 $mol @atom:90 0.00 0.614 1.208 0.35167 # 90<->"Aromatic C" $atom:c3 $mol @atom:90 0.00 1.353 0.019 0.35867 # 90<->"Aromatic C" $atom:c4 $mol @atom:90 0.00 0.739 -1.189 0.00667 # 90<->"Aromatic C" $atom:c5 $mol @atom:90 0.00 -0.614 -1.208 -0.35133 # 90<->"Aromatic C" $atom:c6 $mol @atom:90 0.00 -1.353 -0.019 -0.35833 # 90<->"Aromatic C" $atom:h11 $mol @atom:91 0.00 -1.309 2.106 -0.01233 # 91<->"Aromatic H-C" $atom:h21 $mol @atom:91 0.00 1.088 2.14 0.62267 # 91<->"Aromatic H-C" $atom:h31 $mol @atom:91 0.00 2.397 0.034 0.63467 # 91<->"Aromatic H-C" $atom:h41 $mol @atom:91 0.00 1.309 -2.106 0.01267 # 91<->"Aromatic H-C" $atom:h51 $mol @atom:91 0.00 -1.088 -2.14 -0.62233 # 91<->"Aromatic H-C" $atom:h61 $mol @atom:91 0.00 -2.397 -0.034 -0.63533 # 91<->"Aromatic H-C" } # Note: You don't have to specify the charge in this example because we are # using the OPLSAA force-field which assigns charge according to # atom-type. Just leave these numbers as 0.00 for now. # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). # If we put "$mol" there, moltemplate will generate this integer for you # A list of the bonds in the molecule: # BondID AtomID1 AtomID2 write("Data Bond List") { $bond:c12 $atom:c1 $atom:c2 $bond:c23 $atom:c2 $atom:c3 $bond:c34 $atom:c3 $atom:c4 $bond:c45 $atom:c4 $atom:c5 $bond:c56 $atom:c5 $atom:c6 $bond:c61 $atom:c6 $atom:c1 $bond:c1h1 $atom:c1 $atom:h11 $bond:c2h2 $atom:c2 $atom:h21 $bond:c3h3 $atom:c3 $atom:h31 $bond:c4h4 $atom:c4 $atom:h41 $bond:c5h5 $atom:c5 $atom:h51 $bond:c6h6 $atom:c6 $atom:h61 } # In the "Data Bond List" section we don't have to specify the bond type. # The bond-type will be determined by the atom type (according to "oplsaa2008.lt") } # Benzene ethylene.lt000066400000000000000000000032731505070741300422400ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene/moltemplate_filesimport "oplsaa2008.lt" # The "oplsaa2008.lt" file contains force-field parameters, atom type definitions, # partial charges, masses and bond-angle rules for the atoms in your system. # Note: # Atom type 88 corresponds to "Alkene H2-C=" # Atom type 89 corresponds to "Alkene H-C=" Ethylene inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z # comment write('Data Atoms') { $atom:c1 $mol @atom:88 0.00 -0.6695 0.00000 0.000 #88<->"Alkene H2-C=" $atom:c2 $mol @atom:88 0.00 0.6695 0.00000 0.000 #88<->"Alkene H2-C=" $atom:h11 $mol @atom:89 0.00 -1.23422 -0.85446 0.000 #89<->"Alkene H-C=" $atom:h12 $mol @atom:89 0.00 -1.23422 0.85446 0.000 #89<->"Alkene H-C=" $atom:h21 $mol @atom:89 0.00 1.23422 -0.85446 0.000 #89<->"Alkene H-C=" $atom:h22 $mol @atom:89 0.00 1.23422 0.85446 0.000 #89<->"Alkene H-C=" } # Note: You don't have to specify the charge in this example because we are # using the OPLSAA force-field which assigns charge according to # atom-type. Just leave these numbers as 0.00 for now. # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). # If we put "$mol" there, moltemplate will generate this integer for you # A list of the bonds in the molecule: # BondID AtomID1 AtomID2 write('Data Bond List') { $bond:c12 $atom:c1 $atom:c2 $bond:c1h1 $atom:c1 $atom:h11 $bond:c1h2 $atom:c1 $atom:h12 $bond:c2h1 $atom:c2 $atom:h21 $bond:c2h2 $atom:c2 $atom:h22 } # In the "Data Bond List" section we don't have to specify the bond type. # The bond-type will be determined by the atom type (according to "oplsaa2008.lt") } # Ethylene system.lt000066400000000000000000000021371505070741300417450ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene/moltemplate_filesimport "ethylene.lt" # <- defines the "Ethylene" molecule type. import "benzene.lt" # <- defines the "Benzene" molecule type. # Periodic boundary conditions: write_once("Data Boundary") { 0.0 48.00 xlo xhi 0.0 48.00 ylo yhi 0.0 48.00 zlo zhi } # Create 216 "Ethylene" molecules and arrange them in a 6x6x6 cubic lattice # with 8.0 Angstrom spacing. ethylenes = new Ethylene[6].move(8.0, 0, 0) [6].move(0, 8.0, 0) [6].move(0, 0, 8.0) # Create 108 "Benzene" molecules and arrange them in a 6x6x3 cubic lattice with # 8.0 Angstrom spacing in the x,y directions and 16 Anstrom spacing along Z. benzenes = new Benzene[6].move(8.0, 0, 0) [6].move(0, 8.0, 0) [3].move(0, 0, 16.0) # Now shift the positions of all of the benzene molecules, # to reduce the chance that they overlap with the ethylene molecules. benzenes[*][*][*].move(4.0, 4.0, 4.0) # Note: There is also an example which shows how to generate the coordinates # using PACKMOL. (That allows us to omit the coordinates and .move() commands.) run.in.npt000066400000000000000000000041401505070741300363030ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # OPLSAA atom charges are stored in a separate file. # Load that file now: include "system.in.charges" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- minimize 1.0e-4 1.0e-6 100000 400000 # -- simulation protocol -- timestep 1.0 print "---------------------------------------------------------------------------" print "First, use Langevin dynamics to randomize the initial shape of the molecules" print "(This is not really necessary, but it seems to speed up equilibration.)" print "---------------------------------------------------------------------------" # Give each atom a random initial velocity consistent with a system at 300K. velocity all create 300.0 12345 # Run a short simulation using a Langevin thermostat (for improved stability). fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K fix fxnph all nph iso 150.0 150.0 1000.0 # pressure: 150 barr run 2000 unfix fxlan unfix fxnph print "---------------------------------------------------------------------------" print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" print "---------------------------------------------------------------------------" dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz # temperature: 300 K, pressure: 150 barr fix fxnpt all npt temp 300.0 300.0 100.0 iso 150.0 150.0 1000.0 drag 1.0 thermo 100 #thermo_modify flush yes run 100000 write_data system_after_npt.data run.in.nvt000066400000000000000000000031331505070741300363120ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # OPLSAA atom charges are stored in a separate file. # Load that file now: include "system.in.charges" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 2.0 dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 500 #thermo_modify flush yes run 200000 write_data system_after_nvt.data ethylene+benzene_PACKMOL/000077500000000000000000000000001505070741300355165ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008README.md000066400000000000000000000044301505070741300367760ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOLEthylene, Benzene mixture using PACKMOL ============== This example also shows how to use moltemplate in together with PACKMOL to create mixture of two small organic molecules using the *OPLSAA* force field. [PACKMOL](http://m3g.iqm.unicamp.br/packmol/home.shtml) was used to generate the initial coordinates of the system. PACKMOL is a useful program for generating atomic coordinates. In this example, moltemplate.sh is only used to create the topology, force-field and charges, and PACKMOL generates the coordinates, which moltemplate reads (in "step 1"). Moltemplate can also be used for generating atomic coordinates, especially for mixing many small molecules together. However I wanted to demonstrate how to combine PACKMOL with moltemplate.sh. In some other scenarios, such as protein solvation, PACKMOL does a much better job than moltemplate. #### Images The simulation size and number of ethylene and benzene is specified in the [mix_ethylene+benzene.inp](./packmol_files/mix_ethylene+benzene.inp) and [system.lt](./moltemplate_files/system.lt) files. (The numbers in these files must agree.) The simulation contitions can be controlled by editing the [run.in.npt](run.in.npt) file. ## Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2008.lt"](../../../moltemplate/force_fields/oplsaa2008.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300436450ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) README_run.sh000077500000000000000000000026731505070741300377060ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000023531505070741300402350ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL # Create the coordinates of the atoms using PACKMOL cd packmol_files packmol < mix_ethylene+benzene.inp mv -f system.xyz ../moltemplate_files/ cd .. # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh -xyz system.xyz system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -xyz system.xyz -checkff system.lt # This will generate various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh README_visualize.txt000066400000000000000000000055271505070741300413200ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 0.0} pbc box -shiftcenterrel {0.0 0.0 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) images/000077500000000000000000000000001505070741300367635ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOLbenzene.jpg000066400000000000000000000352701505070741300411220ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL/imagesJFIFHHC     C    _yK,+#GB+r^gm@|Ƕ®Lb {_=uX6Wmϧ۰NSy{5X~ܖsUO^\ެZ^.Mڽͱ\W;J:Z+Ju/gU8fo8_ {l~\ӋdyW.])ȥlbJ e6WDb~a f$jػn`_Ϗ9l2Ė> y#D3~T 5ֺ\^1:ն17Kà񇆘/sg^ozȫ0vgkQ8Si=gf~fdYb&RY3 ߁n~U汄͸^{F )WnL.~Y4}MEgcF;ukp%˼k'R˄ 3͒0¿o}'W0~y6@ي^kskJ[v%)F5Yct񼳟L<6{ru3WR<4JnQֿIKs)?[mΖЫO1xƖk}\!3;Gc4FfmLg,Igٍ鞗w99F\ʜUr]UzmjO"x[V{4_t˼o˅yxG]~͟7g jzx[è#rZ5VsKQ< q f/qwkO/NvjnoVq[=9%kn=cگ7ϚVs1~5\3\+A & n]+:0?=Z|c#xı^fWxηLW{poWsxV:t=5G= 1h]Ǒ<)gb׏=-kgsbV>Ncy=tJ}nvנ쾯NJ@? 1uyZ9ǩdy;h)sOt`'r|cGxPJݞFSs'R99AoC}>CWxVN0̖vsz :ܝX5ՙmgv-̔O[#stN^NS+ 0!"1@#o-k1Rn󒺨<JNo Ʋ$nȧ蕌-Ų˵Wv=4&>NMInMte-t;{h4,_>*kZdЫesLnj#րi94ӧs3%wBuXFb}Pmާ KFڲzc䚶raSoRZ;d19j}Mo+9N۽D6YQq]8v>~eqRI9 uћOE)鰧r-ٽjAyl`- P-.R-:+ɎMclO~Th. آ/pY'Rx\vmRJ+a2lɳf򝹻7=vlပ$rLWl'<زӬz8봗6lQ:#ܛ8m6Z9VV7#٣q6(h s%Em5'nVq\ ;Cd*:mɲ}KJ'֩uPwKna=b"NlI^GFþ1qY;6V);YyQ>tx춚y-ja* Nb[6Գ3N|؍R?U*:Ӭ9m{Hu4kji?KڙSHJj1aL3SjTgit庻TشJRdEX:k2C~hc}0~EBPM"9Rf/]xwuZIZOMbgI cy/f ,nEy{k92U]hA;2'z?PMeѳf͜>Y nh+jw U, Ս^q.mKr!4w2>DJO[U疓m dg+;36ZO6ߨI1DAH'e^`u!- 0'^^ҜeijlOCbK}+98 hMb) rǍjqӢu(h"Kpۏ-/jS/'#{QC&e T*J+썏`QO[I0b\WʌHae \XA iSk/ʷ\I(nU&MȘ;eQJSxN7qUhU[lY?hϹCh;O2 !01"@AQa#Bq2R?]6)k$7/?‹Ac)2K-`6f;%TՐU<_\Q so#*Q'vD+(^D~ZzW'l՘&w宺qYPj^W49*GJ(*e~heQ:_0E]SEW=*:yg~X& g4۟o@߅c6hpUX,jI@N-;?lE p+$nW.Y Mhcl=y]зE_[z6 %۩tJW(}.<uL1UTwX}')Z>h= \j'X@(:XldFxRbq7M Nћ%3TpVVrFﭧV#!ulCҚy) [+D,*k.j<ڶOī"TAcX)5dA"jQbsUeA {w. d0웆p!B,ujš`ddT{sI@-;K5H˳>Y[k ƷiZum%ހjIK]$xAS?gyz_ Q* ԼAToJ>S¥Ġz+oYlaw*YoG ÚRu$f):gyj63HuyWT[8+&wMm4>Yu4bD ^W&\R2'YSZsYj#$anZvGKNgCvVx4ŖV?/$4`HHhHуG D(M\ 6&_)(G,mmHl%$;#Gp߻[E j5p dPlKx|s[L"NMLS/4C,U}6N=B }F>HOV 1o,%K hثSe/04S,vA~Ǩ'ioBZU7e~HeU>މG"/,Įj)"L0`KfEϨY2]0$G0`Hڡ^ ]F 1 %1[jɡ0$AzL0$i^=']|e迲$Mӄ;_茞M55Y.U׏Hq0`Hx6MVe[juh#Cwf)(G,lfҺ9b%ZZ<í~!E.)މ#Q>Jת0%o?Wnp""EN8esiH$&+frchM->,uc0`DtrC]\ ?86\{o%%Js1! $`<95 *F֌)DGYh5YVzc=Sc!%8{ܩIͷ"4+&F1ߧk -x{fDk>0` }l1fL4Ⱦrt| >Ť꺫Ne 8dO%̳:yYŔړDVMݴ_I<ͪiVZAޭT--Gy1Th- UƖCJQ-hp+K"Y|c!6U0ͧ/u5{˝[=ӢՔeS £jR}{4/M)F"/ϵ3dОםvFiyX5AjܴnT+` Ob㍮) Zr&l)l>.bVa+c˄z^?h"dD6zמW7+%)EL:#U!\տI`Mɼ֞UNW}n}G~~#0Ӧ(E̒98m͔*" KQz1yG/J^#xоVLܻ${C5~Ր>KhUݖ'I:+LaCEL]Tke)#""_]yX w Ymi]uT)>1qPtpTc.ieƾl;)Ek*:q҅8w]^Ls>dzmQyŘ~ۛ 4a&+/, 3(#l50cU6&yR׼}RNE*& ٌپI(/xwWF}Q qVhAR!/elKv{O$T* uo emEhRxe/{G8%0toRicY-W> F':pmu)~SYʹJ57EӾiBrTjIݓV$꣇y,iYAJ'`&qfǗq6R;q3I =*S%pP"_iXse›7A 0$9Y.ԩY&ZU˾.jKҸ2ڗ?(|oHO{X>e.'}7w&]*:-28(7F:1y]eJH&ϼ&:+pg,3Fg'ًpӆ.6!wX|Qzv'PaN_'SѯD5-1K̬.oEBA4 ('F1bYa k\.3qcӪ]4oM N*E^#_?qThf<#T=V3]N$" A`{)BXa!7P-2\mZ*8By>%qG['Yw_r)RdhP'_?lZ.]f]|?oZJy[( rDe_f8MbHNĝVsn <Og('$SD}ˉ&+X2sմ4-d'h3UR׺1Ma"RTĸUU)98| k(y W:mҫ#aVT0fڙ]j5Β2qNFq5NRLG̻.Pes]e,+-dm=.~ȴE m>YcFЌ!ֵgW0D]x1ʼQ~cMPֻק44chXg Q9 *"hjq;w{.JT(3ТФi8tJv\J&ϣaǷ&m"]+7sO0lg3(#"&98߼_`ݥw(vrbY[ `=@}`) "lAɇlex.MsJ)J?NT%A9ͻ(rrAٷ*]5l6L^HRF(3o٪.^|bO+vw{\B7exG}S3_q8NQIa }䲧[6c9f[ kӶEzDYu&He#1L(L;JؓR3+EQCoaiG08cY-N /wQ,q<Jv;԰+V&eDR*"8ϩ_Jk,: /kIV"? vՔ{{}ח?C]%u iFFY5~{n-乞/$Vnmcz3qܲZ*9>TQѷ`;dLcyJkXв1*?D#J<5/a`wj6VzO/<5EF-0{ fϯJՇrtd`s^Xu49\Թ kwͣ#Zλ0̥PASw bA~yHXY֘YUc=o-opH`ڱw2F5&9er톄|zLܹUjëZ_6; }!_XFkv3`<XXn2xDࠗ;ڎksսOe |ȫSqSez%pPd8њk\lIZiSs8VXLJycC$TSɈb1IfJMOH*U'/~cb8g5yU w׊A AA %H-y@@iC`OP23`KZoc6N26=={ͫXYe\A;H012Q(`yHWגc0ˆu3K(_021Qjmpx0 _ >®ьSu.qtdZ4iAIE^\nuTGaURРʹZ۔Szr7p>=YO%!(C+$ŕny ௩j(v$-h 7Xy逬 JRd|^DnWPgt;ZT'<ikD1q G5pMI[ jݠL\efM"kg@H^^@;f %)%}걼OgU4?૆_ Fy -m6O\Vt6< pjC ,jez)&`q+xLRcN1˞U{TWWv{TǡA+SY>!>͆ui9 v@sz6b=gbZqT0. 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"bLA!Џqhmº<Ɛ9]3Yh{5/5p KCVD21-<&Y@U<G ӄ%@~s)'z{@/DŽݎX Ap*J \r# R&dDd2^aTr"T_³߉'Ȓ I /{Xv*!ރ#plus.svg000066400000000000000000000036001505070741300404660ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL/images image/svg+xml rightarrow.svg000066400000000000000000000036041505070741300416770ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL/images image/svg+xml moltemplate_files/000077500000000000000000000000001505070741300412235ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOLbenzene.lt000066400000000000000000000046121505070741300432150ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL/moltemplate_filesimport "oplsaa2008.lt" # The "oplsaa2008.lt" file contains force-field parameters, atom type definitions, # partial charges, masses and bond-angle rules for the atoms in your system. # Note: # Atom type @atom:90 corresponds to "Aromatic C" # Atom type @atom:91 corresponds to "Aromatic H-C" Benzene inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z # comment write("Data Atoms") { $atom:c1 $mol @atom:90 0.00 -0.739 1.189 -0.00733 # 90<->"Aromatic C" $atom:c2 $mol @atom:90 0.00 0.614 1.208 0.35167 # 90<->"Aromatic C" $atom:c3 $mol @atom:90 0.00 1.353 0.019 0.35867 # 90<->"Aromatic C" $atom:c4 $mol @atom:90 0.00 0.739 -1.189 0.00667 # 90<->"Aromatic C" $atom:c5 $mol @atom:90 0.00 -0.614 -1.208 -0.35133 # 90<->"Aromatic C" $atom:c6 $mol @atom:90 0.00 -1.353 -0.019 -0.35833 # 90<->"Aromatic C" $atom:h11 $mol @atom:91 0.00 -1.309 2.106 -0.01233 # 91<->"Aromatic H-C" $atom:h21 $mol @atom:91 0.00 1.088 2.14 0.62267 # 91<->"Aromatic H-C" $atom:h31 $mol @atom:91 0.00 2.397 0.034 0.63467 # 91<->"Aromatic H-C" $atom:h41 $mol @atom:91 0.00 1.309 -2.106 0.01267 # 91<->"Aromatic H-C" $atom:h51 $mol @atom:91 0.00 -1.088 -2.14 -0.62233 # 91<->"Aromatic H-C" $atom:h61 $mol @atom:91 0.00 -2.397 -0.034 -0.63533 # 91<->"Aromatic H-C" } # Note: You don't have to specify the charge in this example because we are # using the OPLSAA force-field which assigns charge according to # atom-type. Just leave these numbers as 0.00 for now. # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). # If we put "$mol" there, moltemplate will generate this integer for you # A list of the bonds in the molecule: # BondID AtomID1 AtomID2 write("Data Bond List") { $bond:c12 $atom:c1 $atom:c2 $bond:c23 $atom:c2 $atom:c3 $bond:c34 $atom:c3 $atom:c4 $bond:c45 $atom:c4 $atom:c5 $bond:c56 $atom:c5 $atom:c6 $bond:c61 $atom:c6 $atom:c1 $bond:c1h1 $atom:c1 $atom:h11 $bond:c2h2 $atom:c2 $atom:h21 $bond:c3h3 $atom:c3 $atom:h31 $bond:c4h4 $atom:c4 $atom:h41 $bond:c5h5 $atom:c5 $atom:h51 $bond:c6h6 $atom:c6 $atom:h61 } # In the "Data Bond List" section we don't have to specify the bond type. # The bond-type will be determined by the atom type (according to "oplsaa2008.lt") } # Benzene ethylene.lt000066400000000000000000000032731505070741300434060ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL/moltemplate_filesimport "oplsaa2008.lt" # The "oplsaa2008.lt" file contains force-field parameters, atom type definitions, # partial charges, masses and bond-angle rules for the atoms in your system. # Note: # Atom type 88 corresponds to "Alkene H2-C=" # Atom type 89 corresponds to "Alkene H-C=" Ethylene inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z # comment write('Data Atoms') { $atom:c1 $mol @atom:88 0.00 -0.6695 0.00000 0.000 #88<->"Alkene H2-C=" $atom:c2 $mol @atom:88 0.00 0.6695 0.00000 0.000 #88<->"Alkene H2-C=" $atom:h11 $mol @atom:89 0.00 -1.23422 -0.85446 0.000 #89<->"Alkene H-C=" $atom:h12 $mol @atom:89 0.00 -1.23422 0.85446 0.000 #89<->"Alkene H-C=" $atom:h21 $mol @atom:89 0.00 1.23422 -0.85446 0.000 #89<->"Alkene H-C=" $atom:h22 $mol @atom:89 0.00 1.23422 0.85446 0.000 #89<->"Alkene H-C=" } # Note: You don't have to specify the charge in this example because we are # using the OPLSAA force-field which assigns charge according to # atom-type. Just leave these numbers as 0.00 for now. # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). # If we put "$mol" there, moltemplate will generate this integer for you # A list of the bonds in the molecule: # BondID AtomID1 AtomID2 write('Data Bond List') { $bond:c12 $atom:c1 $atom:c2 $bond:c1h1 $atom:c1 $atom:h11 $bond:c1h2 $atom:c1 $atom:h12 $bond:c2h1 $atom:c2 $atom:h21 $bond:c2h2 $atom:c2 $atom:h22 } # In the "Data Bond List" section we don't have to specify the bond type. # The bond-type will be determined by the atom type (according to "oplsaa2008.lt") } # Ethylene system.lt000066400000000000000000000012671505070741300431160ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL/moltemplate_filesimport "ethylene.lt" # <- defines the "Ethylene" molecule type. import "benzene.lt" # <- defines the "Benzene" molecule type. # Periodic boundary conditions: write_once("Data Boundary") { 0.0 48.00 xlo xhi 0.0 48.00 ylo yhi 0.0 48.00 zlo zhi } # NOTE: The order that you instantiate the molecules should match the order that # they appear in the XYZ file which PACKMOL creates, which should match # the order they are created in the PACKMOL .INP file. # (In bot cases, 216 "Ethylenes" are created before the 108 "Benzenes".) # Create 216 "Ethylene" molecules ethylenes = new Ethylene [216] # Create 108 "Benzene" molecules benzenes = new Benzene[108] packmol_files/000077500000000000000000000000001505070741300403265ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOLREADME.txt000066400000000000000000000002541505070741300420250ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL/packmol_filesYou can use packmol to create a file containing the atomic coordinates for a system of ethylene mixed with benzene using this command: packmol < mix_ethylene+benzene.inp benzene.xyz000066400000000000000000000005651505070741300425360ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL/packmol_files12 Benzene C1 -0.739 1.189 -0.00733 C2 0.614 1.208 0.35167 C3 1.353 0.019 0.35867 C4 0.739 -1.189 0.00667 C5 -0.614 -1.208 -0.35133 C6 -1.353 -0.019 -0.35833 H11 -1.309 2.106 -0.01233 H21 1.088 2.14 0.62267 H31 2.397 0.034 0.63467 H41 1.309 -2.106 0.01267 H51 -1.088 -2.14 -0.62233 H61 -2.397 -0.034 -0.63533 ethylene.xyz000066400000000000000000000003451505070741300427210ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL/packmol_files6 Ethylene C1 -0.6695 0.000000 0.000000 C2 0.6695 0.000000 0.000000 H11 -1.234217 -0.854458 0.000000 H12 -1.234217 0.854458 0.000000 H21 1.234217 -0.854458 0.000000 H22 1.234217 0.854458 0.000000 mix_ethylene+benzene.inp000066400000000000000000000012321505070741300451500ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL/packmol_files# # A mixture of ethylene and benzene # # All the atoms from diferent molecules will be separated at least 2.0 # Anstroms at the solution. tolerance 2.0 # The file type of input and output files is XYZ filetype xyz # The name of the output file output system.xyz # 216 ethylene molecules and 108 benzene molecules in a box defined by the # minimum coordinates x, y and z = 0.0 0.0 0.0, and maximum coordinates # 48.0, 48.0, 48.0. That is, they will be put in a cube of size 48. structure ethylene.xyz number 216 inside box 0.0 0.0 0.0 48.0 48.0 48.0 end structure structure benzene.xyz number 108 inside box 0.0 0.0 0.0 48.0 48.0 48.0 end structure run.in.npt000066400000000000000000000026211505070741300374530ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # OPLSAA atom charges are stored in a separate file. # Load that file now: include "system.in.charges" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- minimize 1.0e-4 1.0e-6 100000 400000 # -- simulation protocol -- timestep 1.0 print "----------------------------------------------------------------" print "--- Run a simulation using a Nose-Hoover Thermostat/Barostat ---" print "----------------------------------------------------------------" dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz # temperature: 300 K, pressure: 150 barr fix fxnpt all npt temp 300.0 300.0 100.0 iso 150.0 150.0 1000.0 drag 1.0 thermo 100 #thermo_modify flush yes run 200000 write_data system_after_npt.data run.in.nvt000066400000000000000000000031331505070741300374600ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/ethylene+benzene_PACKMOL# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # OPLSAA atom charges are stored in a separate file. # Load that file now: include "system.in.charges" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 500 #thermo_modify flush yes run 200000 write_data system_after_nvt.data functionalized_nanotubes_NH2/000077500000000000000000000000001505070741300366545ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008README.md000066400000000000000000000155741505070741300401470ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2Functionalized Nanotubes ============================= ### Images ### Details This example demonstrates a way to build carbon nanotubes with chemical groups attached to the surface at random locations using moltemplate. In I used the "new" command with [][] brackets to create a 2-D array of graphene unit cells (blue diamonds) which were wrapped around the surface of a cylinder. A small fraction of unit cells (selected randomly) have a amine group (NH2) attached to one of the carbon atoms (shown above). This example uses the "new random" command to select randomly from the two different versions of the graphene unit cell (with and without the attached amine group) when filling the 2-D array, as shown in the pictures above. *(The "new" and "new random" commands are explained in the moltemplate manual [link1](http://moltemplate.org/doc/moltemplate_manual.pdf#subsection.4.2), [link2](http://moltemplate.org/doc/moltemplate_manual.pdf#subsection.8.4), and [link3](http://moltemplate.org/doc/moltemplate_manual.pdf#subsection.8.8), [link4](http://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1).)* #### Hexagonal vs Rectangular Note: The "graphene.lt" file used here generates *hexagonal* crystals. If you prefer to create rectangular crystals, a rectangular version of that file is available [here](https://github.com/jewettaij/moltemplate/blob/master/moltemplate/force_fields/graphene_rectangular.lt). (Instructions are included in the comments in that file.) #### There are no carbon-carbon bonds In the nanotubes, I did not try to connect the carbon atoms together with bonds. It is possible to build nanotubes with carbon bonds, but this example does not need them. Instead, the carbon atoms in the nanotubes are rigid (as well as the nitrogen atoms which are directly bonded to them). However the nanotubes are allowed to move, as are the remaining atoms in the amine groups (the two hydrogen atoms). #### Force field parameters The Lennard-Jones parameters for the carbon atoms were taken from this [paper](https://doi.org/10.1016/S0009-2614(01)01127-7). The 3 atoms in the amine groups use the OPLSAA force field. The charge of the carbon they are bonded (colored in orange in the pictures above) is modified so that the local structure (4 atoms) is neutral. In this simulation, these amine groups were assumed to have no other effect on either the shape or the charge of the nearby carbon atoms in the nanotube. #### Customizing atomic charges LAMMPS provides two different methods to specify atomic charges: 1) Specify charges in a DATA file (eg "system.data") 2) Specify them using "set" commands This is a complicated example because *both* methods were used. This is because some of the atoms use the OPLSAA force field, and others do not. 1) Since most of the carbon atoms in the nanotube do *not* use the OPLSAA force field, their charges are specified in the ordinary way (ie. in the "Data Atoms" section of the ["graphene.lt"](moltemplate_files/graphene.lt) and ["graphene_nh2.lt"](moltemplate_files/graphene_nh2.lt) files. *After running moltemplate.sh, the information in the "Data Atoms" section ends up in the "Atoms" section of the "system.in.data" file created by moltemplate.sh and read by LAMMPS.*) 2) However NH2 amine group atoms, as well as the \$atom:c1 carbon atoms in the "Graphene_NH2" object *use the OPLSAA force field*. Moltemplate's version of the OPLSAA force field assigns atomic charge according to @atom type, using a lookup table at the beginning of the ["oplsaa2008.lt"](../../../../moltemplate/force_fields/oplsaa2008.lt) file. *(After running moltemplate, this information gets copied into the "system.in.charges" file created by moltemplate.sh, and read by LAMMPS.)* So, for these OPLSAA atom types, we never bother to specify their charges in the "Data Atoms" section. *(The information in the "system.in.charges" file overrides it, since LAMMPS reads it after reading the "system.data" file. See the ["run.in.nvt"](run.in.nvt) file for details.)* 3) The \$atom:c1 carbon in the "Graphene_NH2" object (defined in ["graphene_nh2.lt"](moltemplate_files/graphene_nh2.lt)) uses the OPLSAA force field. However it was necessary to customize the charge of this one atom without changing its type. Because this atom type belongs to the OPLSAA force field, in order to modify its charge, we must modify the same file that will contain the final list of charges for all the OPLSAA atoms: the "system.in.charges" file. To do that, we append a ["set" command](https://docs.lammps.org/set.html) to the "In Charges" section at the end of the ["graphene_nh2.lt"](moltemplate_files/graphene_nh2.lt) file. That "set" command modifies the charge of this individual \$atom:c1 atom. (Note that any text written to a file named "In XXX" will end up appended to the end of a file named "system.in.XXX". In this case, XXX="charges".) ### Requirements To run this you must have a version of LAMMPS which has been compiled with support for the optional MOLECULE and RIGID packages. If you encounter errors when running LAMMPS then see [this page](https://docs.lammps.org/Build_package.html) for instructions to compile LAMMPS with these packages enabled. ### Notes: #### Other modeling tools: If you need explicit bonds between carbon atoms, then you must add them yourself or use a different tool. Currently (as of 2020-11-30), moltemplate does not generate bonds automatically, although this may change in the future. The "Nanotube Builder" and "topotools" plugins for for VMD can generate a nanotube with bonds in LAMMPS data format. You can then convert this data file to .LT format using the ltemplify.py utility and then import it into another .LT file and play with it later. (In the "cnad-cnt" example, the carbon nanotube was built using "Nanotube Builder" and topotools, and processed with ltemplify.py) #### Armchair and chiral nanotubes This is an example of a ["zigzag" nanotube](https://en.wikipedia.org/wiki/Carbon_nanotube#The_zigzag_and_armchair_configurations). Zigzag nanotubes are easier to build in moltemplate because in a "zigzag" nanotube, the exposed edges at the ends of the nanotube happen to be aligned with the unit cell axes. If you need to build "armchair" nanotubes or "chiral" *(m,n)* nanotubes, then the ends of the nanotube created using the "new [][]" command will be jagged. To fix this, you can use moltemplate's "delete" command to remove atoms from the spiky ends of the nanotube. The "delete" command (and the "new random" command) is discussed in the moltemplate manual.README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300450030ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2 # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) README_run.sh000077500000000000000000000013651505070741300410410ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2# --- Running LAMMPS --- # -- Prerequisites: -- # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.nvt # minimization and simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000014101505070741300413640ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000052641505070741300424540ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box -width 0.5 ----- Optional ---- To shift the box by a fraction in the x direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5 } pbc box -shiftcenterrel {-0.5 -0.5 -0.5 } -width 0.5 # Alternately if you have a solute whose atoms are all of type 1, # then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) images/000077500000000000000000000000001505070741300401215ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2graphene_NH2_unit_cell.jpg000066400000000000000000000465671505070741300451430ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2/imagesJFIFExifII*bj(1 r2i77GIMP 2.10.222020:12:01 22:38:03 JFIFC    $.' 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͘OSeei]?l,Jd ?4)Z![?[ !J}@I+*;hdL-% ."Oe|EuRRc#!1AQq 0@a?!ԋ$om*WZ AZGtN鴡߱0}F3:7֝qh)8 g#`zc+B ^JbZ/:@XaJGqBL B!lgٕ*j#E\>-NĐ:8riHK?}T1AFV)}gPz]irˌ^Գ{1rG7G `$ q@A@/ @ }Nѐ^2} 0!@1AQa?! \~ n8rc POlr'R5ڼ Cwԉ*T^/?LN 0!@1AQa? #^!;*nboPɜbXjŖ7|X2ˋ,~={'!1QAaq 0@?bf:9W=Պc3uf j>pxiǡ,hyՋ9B#*^D7@AF' i'W9O/ZK S,tNrws[؄dj:{ytKŘ\6H5Z_h @\DƃX"5w ˇ;5hab A7- 紫8upYA <%q/{Uj# ZW `e? ȵV#^=~8 5OƮW;c3w%Xonpd.LQ]ob(0\a)fr r1n Q3ߠ0k)b7Mplus.svg000066400000000000000000000036001505070741300416240ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2/images image/svg+xml rightarrow.svg000066400000000000000000000036041505070741300430350ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2/images image/svg+xml moltemplate_files/000077500000000000000000000000001505070741300423615ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2README.sh000077500000000000000000000005631505070741300436610ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2/moltemplate_files# ----------------------------------------------------------- # # To run moltemplate, use: moltemplate.sh system.lt # If you have VMD installed, you can run it this way to visualize the system: # # moltemplate.sh -vmd system.lt # # Either way, this will generate the following files (which LAMMPS reads): # system.data, system.in, system.in.init, system.in.settings graphene.lt000066400000000000000000000060021505070741300445110ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2/moltemplate_files##################################################################### # NOTE: This is a hexagonal unit cell. The crystals you make from it # will be hexagonal. Some users prefer to work with rectangular crystals. # There is a rectangular version of the graphene unit cell containing 4 atoms: # https://github.com/jewettaij/moltemplate/blob/master/moltemplate/force_fields/graphene_rectangular.lt # If you prefer to work with rectangular graphene, download that file and use # import "graphene_rectangular.lt" in place of this file. (The unit cell # size and geometry is included in comments at the bottom of that file.) ##################################################################### # The minimal unit cell for graphine contains only 2 atoms: # (which I arbitrarily named "c1" and "c2") Graphene { # atomID molID atomType charge x y z write("Data Atoms") { $atom:c1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0000 $atom:c2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0000 } # Now define the "C" atom type write_once("Data Masses") { @atom:C 12.0 } write_once("In Settings") { # i j epsilon sigma pair_coeff @atom:C @atom:C 0.068443 3.407 # The Lennard-Jones parameters above were chosen to realistically model # the interaction between graphene and water # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, # Chem Phys Lett, 348:187 (2001) # NOTE: If you want to simulate movement of the carbon atoms, then you must # choose a more appropriate force field for the carbon atoms, such as # AIREBO or Tersoff. You can do this by editing the "pair_coeff" above. # (The paper by C.F. Cornwell, C.R. Welch, J. Chem. Phys. (2011), Vol 134, # demonstrates how to use the AIREBO potential in LAMMPS.) # Define a group consisting of only carbon atoms in graphene molecules group gGraphene type @atom:C } # Optional: This is probably unnecessary (since these are usually the default) # Make sure we are using an atom_style compatible with the "Data Atoms" format write_once("In Init") { units real # https://lammps.sandia.gov/doc/units.html atom_style full # https://lammps.sandia.gov/doc/atom_style.html } } # Graphene # This is a 2-dimensional hexagonal unit cell. The unit vectors are: # # (2.4595121467478, 0, 0) # (1.2297560733739, 2.13, 0) # # You can create a sheet of single-layer graphene this way: # # small_crystal = new Graphene [3].move(2.45951214, 0, 0) # [3].move(1.229756, 2.13, 0) # # For thicker sheets, follow the instructions in the "graphite.lt" file. # # Note: The length of each carbon-carbon bond is currently 1.42 Angstroms. # To increase it to 1.422 Angstroms, uncomment the following line: # # Graphene.scale(1.0014084507042254) # 1.0014084507042254 = 1.422 / 1.42 # # You will have to change the unit cell lattice vectors (see above) accordingly graphene_nh2.lt000066400000000000000000000057461505070741300452760ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2/moltemplate_filesimport "graphene.lt" # Defines @atom:Graphene/C import "oplsaa2008.lt" # Defines @atom:OPLSAA/739 import "nh2.lt" # Defines "NH2" Graphene_NH2 { # As with "Graphene", we define a two-atom unit cell, but we change one # of them to one of the atom types defined in OPLSAA ("oplsaa2008.lt"). # This means that "oplsaa2008.lt" will lookup the angle interactions between # the C-N-H atoms for us. (We can also specify those manually, if you prefer.) # @atom:OPLSAA/733 corresponds to "Amine CH3-NH2", charge 0, mass 12.011 # This atom (@atom:733) is definitely not the same type of carbon I would # expect to see in graphene, but it's the most similar carbon I could find in # the OPLSAA force field (among the 6 types of amine-binding carbons there). # # For the other atom type, we borrow the "C" atom type defined in "Graphene" # # atomID molID atomType charge x y z write("Data Atoms") { $atom:c1 $mol:... @atom:OPLSAA/733 0.0 -0.614878 -0.355 0.0000 $atom:c2 $mol:... @atom:Graphene/C 0.0 0.614878 0.355 0.0000 } # Now make a copy of the the NH2 (amine) group and position it above # the first carbon atom ($atom:c1) nh2 = new NH2.move(-0.614878, -0.355, 1.448) #(1.448 is the C-N bond length) # Now lets add a bond connecting the carbon and nitrogen atoms together. # (The bond type will be automatically selected and is @bond:OPLSAA/013_044 .) # write("Data Bond List") { $bond:c1n $atom:c1 $atom:nh2/n } # # Note that if you want to specify the bond type manually, use this instead: # write("Data Bonds") { # @bond:c1n @bond:CUSTOM_BOND_TYPE $atom:c1 $atom:nh2/n # } # Note that the charge of the connected carbon atom will have to be modified # to neutralize the NH2 atoms. (The sum of the charges in "NH2" is -0.18.) write("In Charges") { set atom $atom:c1 charge 0.18 #(This overrides the charges in oplsaa2008.lt) } write("In Settings") { # Include both carbon atoms in the "gGraphene" group, as well as the # nitrogen atom. group gGraphene id $atom:c1 $atom:c2 $atom:nh2/n # Later on, this group of atoms will be made rigid. I included the # nitrogen atom in this group so that I don't have to worry about # defining realistic angles and dihedral interactions that keep the # carbon-nitrogen bond perpendicular to the surface. I just immobilized # both carbon and nitrogen atoms at the desired angle and distance. # (The two hydrogen atoms attached to the nitrogen atom can move.) # Why? I am not aware of a realistic bonded force field for carbon atoms # in graphene. That's why I did not bother trying to connect the carbon # atoms together with bonds. If I had, then it would be easy # to generate angles that automatically point the carbon-nitrogen # bond in the correct direction (by using write_once("Data Angles By Type") # to create a rule for generating these angle interactions automatically). } } # GrapheneNH2 graphite.lt000066400000000000000000000044041505070741300445270ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2/moltemplate_filesimport "graphene.lt" # defines "Graphene" # ------------ Graphite ----------- # # Note: For graphite: sheets stacked in the Z direction are separated by a # distance of 3.35 Angstroms, and shifted in an alternating +/-Y direction # by a distance of d (1.42 Angstroms). To add additional graphene layers # you could use: # sheet2 = new Graphene [10].move(2.4595121467478,0,0) # [10].move(1.2297560733739,2.13,0) # sheet2[*][*].move(0, 1.42, 3.35) # sheet3 = new Graphene [10].move(2.4595121467478,0,0) # [10].move(1.2297560733739,2.13,0) # sheet3[*][*].move(0, -1.42, 6.70) # etc... # # This should work fine. # However, to build a thick sheet of graphite, it may be less trouble # to use a 4-atom unit cell which includes two graphene layers. # Here is one way to do that: Graphite inherits Graphene { # This allows us to access access the "@atom:C" carbon atom type # whose properties are defined in the "Graphene" object (see "graphene.lt"). # That atom is NOT globally defined. It belongs to the "Graphene" object. # This is one way to access it. Alternately, you could redefine it here # atomID molID atomType charge x y z write("Data Atoms") { $atom:c1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0 $atom:c2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0 $atom:C3 $mol:... @atom:C 0.0 -0.61487803668695 1.065 3.35 $atom:C4 $mol:... @atom:C 0.0 0.61487803668695 1.775 3.35 } # Note: The first two lines in the "Data Atoms" section override the positions # of the $atom:c1 and $atom:c2 atoms previously defined in "Graphene" # (which this object inherits). This is okay. } # Graphite # This is a 3-dimensional hexagonal unit cell. The unit vectors are: # # (2.4595121467478, 0, 0 ) # (1.2297560733739, 2.13, 0 ) # ( 0, 0, 6.70) # Then you could create a thick sheet of graphite this way: # # graphite = new Graphite [10].move(2.4595121467478,0,0) # [10].move(1.2297560733739,2.13,0) # [5].move(0,0,6.70) # # (Your graphite slab will contain an even number of graphene sheets.) nanotube.lt000066400000000000000000000141241505070741300445370ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2/moltemplate_filesimport "graphene.lt" import "graphene_nh2.lt" # This example is complicated because I am using the "new random()" command # to randomly select different kinds of unit cells to build my graphene surface # that makes up the wall of the carbon nanotube. Some of the unit cells # are covalently bound to "NH2" (amine) groups. For a simpler example of # a nanotube containing only carbon atoms, see the "nanotube_simple.lt" file. # The "Graphene" unit cell defined in "graphene.lt" lies in the XY plane. # In the next line, we will create a new version of the graphene unit cell # which lies in the XZ plane, by rotating Graphene 90 degrees around the X axis: Graphene_XZ = Graphene.rot(90,1,0,0) # We also do this for the "Graphene_NH2" version of the graphene unit cell. # (In that version, one of the carbon atoms is bound to an NH2 (amine) group.) Graphene_NH2_XZ = Graphene_NH2.rot(90,1,0,0) # --------- A nanotube is a 2D array of graphene unit cells --------- # Now use this to build a simple ("zigzag") nanotube where the long-axis of each # hexagon is aligned with the tube axis (along the Z direction). If the # cicumference of a "zigzag" nanotube contains N hexagons, then the radius of # the tube, R=(W/4)/tan((2*pi)/(4*N)), where W=2*d*sqrt(3)/2, and d = the carbon # bond length. If N=14 and d=1.42 Ansgroms then R=5.457193512764 Angstroms # In the Joly 2011 paper, the tube radii varied between 5.14 and 18.7 Angstroms. # Then I create a 14 x 12 2-Dimensional sheet of graphene unit cells # which are wrapped around a tube. # I use the "new random" command to choose between the "Graphene_XZ" and # "Graphene_NH2_XZ" versions of the unit cell randomly when I fill this array. # # Suggested reading: Please read the sections in the moltemplate manual # that explain the "new random" command, as well as multidimensional arrays. # Nanotube { # Since there are no bonds holding the nanotube together, we will be using # "fix rigid/nve molecule" to keep each nanotube rigid. In order to do this # we must assign the same molecule-ID counter ($mol) to all of the atoms in # this nanotube. To do that, we use the "create_var {$mol}" command. create_var { $mol } # Now create a 2-D array of Graphene unit cells, bent in a cylindrical shape: # We use the "new random" command to randomly choose between two different # versions of the Graphene unit cell (one with and one without the NH2 group). nanotube=new random([Graphene_XZ.move(0,-5.4571935,0), # radius=5.4571935 Graphene_NH2_XZ.move(0,-5.4571935,0)], [143, # 143 copies of Graphene_XZ 25], # 25 copies of Graphene_NH2_XZ (Note:143+25=14*12) 12345) # <-- random seed [14].rot(25.7142857,0,0,1) #25.7=360/14 [12].rot(12.8571429,0,0,1).move(0, 0, 2.13) #12.9=180/14 #2.13= d*1.5 # Note: The length is 12 hexagons, the circumference is # 14 hexagons (~=25.56 and 34.43 Angstroms, respectively). # Optional: # Center the carbon nanotube at the origin. (Note: 11.715 = ((12-1)/2)*2.13) nanotube[*][*].move(0, 0, -11.715) } # ---------- BUILDING CHIRAL NANOTUBES USING EXTERNAL SOFTWARE ------------- # # The approach shown here works well for "zig-zag" nanotubes. # Nanotubes with other chiralities are more difficult to make this way # (because the tube axis is no longer perpendicular to graphene basis vectors). # For those nanotubes, I recommend using an external program to generate # a LAMMPS data file for the nanotube. If you want to combine the tube # with other molecules created by moltemplate, you can then import it into # moltemplate as a molecule object using the "ltemplify.py" utility. Details: # # --- VMD plugins (by Axel Kohlmeyer and Robert R. Johnson) --- # # The nanotube-builder for VMD can generate nanotubes (with smooth tips) # for any chirality. These tubes also have explicit bonds between carbons: # http://www.ks.uiuc.edu/Research/vmd/plugins/nanotube/ # # The resulting nanotube can be converted to a data file using topotools: # https://sites.google.com/site/akohlmey/software/topotools # To do that, select the "Extensions"->"Tk Console" menu and enter # # topo writelammpsdata nanotube.data full # # --- ltemplify.py --- # # That data file can be converted to moltemplate format (an .LT file) # using the "ltemplify.py" utility. # # The first step is to create a short input script containing the atom_style # command (ltemplify.py will read this script. Presumably atom_style is "full"). # # echo "atom_style full" > nanotube.in # # Then run ltemplify to convert nanotube.data into a moltemplate file: # ltemplify.py -name Nanotube nanotube.in nanotube.data > nanotube.lt # # You will need to edit the "nanotube.lt" file to replace all of the # "@atom:type1" atoms types file to match the carbon atom types in the other lt # files (ie "@atom:../C"). If you don't plan on defining bonded interactions # between carbon atoms, then be sure to remove the write("Data Bonds") section # of the "nanotube.lt" file (if it is present). # # Finally make sure the "system.lt" contains these lines: # # import "nanotube.lt" # nanotube = new Nanotube.move(?,?,?) # # (Replace ?,?,? with the location where you want the nanotube to go. # You can also rotate it using .rot(angle,axisx,axisy,axiz).) # # ... and then run moltemplate the normal way # # Let me know if you run into trouble with this approach, # and I will make note of that in this file. # # --- links --- # Note: there are numerous programs for specifying the coordinates # of the atoms in a nanotube, some of which are below. # http://www.nanotube.msu.edu/tubeASP/ # http://turin.nss.udel.edu/research/tubegenonline.html # http://www.ugr.es/~gmdm/java/contub/contub.html # (You can load coordinates into moltemplate using the "-xyz" or "-pdb" # arguments. However currently (2013-12-01), the file must contain coordinates # for all of the atoms in your sytem, not just the nanotube.) # ------------------------------------------------------------------------- nh2.lt000066400000000000000000000042121505070741300434100ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2/moltemplate_filesimport "oplsaa2008.lt" # Defines OPLSAA and @atom:730 and @atom:739 # The "oplsaa2008.lt" file contains force-field parameters, atom type definitions, # partial charges, masses and bond-angle rules for the atoms in your system, # including @atom:730 and @atom:739, which we use below. By reading this file, # you can tell that... # @atom:730 corresponds to "Amine RNH2", charge -0.9, mass 14.007 (nitrogen) # @atom:739 corresponds to "Amine RNH2", charge 0.36, mass 1.008 (hydrogen) # Once we have selected the atom types, OPLSAA will generate everything else. NH2 inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z # comment write("Data Atoms") { $atom:n $mol:... @atom:730 0 0.0 0.00 0.0 #(see comment above $atom:h1 $mol:... @atom:739 0 0.0 -0.952068 0.337145 # regarding how atom $atom:h2 $mol:... @atom:739 0 0.0 0.952068 0.337145 # types were chosen) } # Leave charges as "0". (See below for an explanation.) # Now include a list of the bonds connecting h1 and h2 to n. # BondID AtomID1 AtomID2 write("Data Bond List") { $bond:nh1 $atom:n $atom:h1 $bond:nh2 $atom:n $atom:h2 } # Note: We don't need to specify angle interactions. OPLSAA will generate them } # NH2 # Note: In the "Data Bond List" section we don't have to specify the bond type. # The bond-type will be determined by the atom type (according to "oplsaa2008.lt") # Note: You don't have to specify the charge in the NH2 group because we are # using the OPLSAA force-field which assigns charge according to # atom-type. Just leave these charge numbers as "0" for now. You can # look up the charges for these atom types in the "oplsaa2008.lt" file. # (-0.9 and +0.36). You will notice that the NH2 group has a total # charge of -0.18 (=2*0.36-0.9). Later, we will have to make sure that # the atoms in the molecule it binds to will neutralize this charge. # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). # If we put "$mol:..." there, moltemplate set it equal to the # Molecule-ID for the entire molecule that NH2 is a part of. system.lt000066400000000000000000000004171505070741300442500ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2/moltemplate_filesimport "nanotube.lt" nanotube1 = new Nanotube nanotube1.move(-8,0,0) nanotube2 = new Nanotube nanotube2.rot(90,1,0,0).move(8,0,0) # ------------ boundary conditions ------------ write_once("Data Boundary") { -20 20 xlo xhi -20 20 ylo yhi -20 20 zlo zhi } version_without_nh2_groups/000077500000000000000000000000001505070741300477775ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2/moltemplate_filesversion_without_nh2_groups/nanotube.lt000066400000000000000000000112661505070741300521610ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2/moltemplate_filesimport "graphene.lt" # The "Graphene" unit cell defined in "graphene.lt" lies in the XY plane. # In the next line, we will create a new version of the graphene unit cell # which lies in the XZ plane, by rotating Graphene 90 degrees around the X axis: GrapheneXZ = Graphene.rot(90,1,0,0) # ------------------ nanotube --------------- # Now use this to build a simple ("zigzag") nanotube where the long-axis of each # hexagon is aligned with the tube axis (along the Z direction). If the # cicumference of a "zigzag" nanotube contains N hexagons, then the radius of # the tube, R=(W/4)/tan((2*pi)/(4*N)), where W=2*d*sqrt(3)/2, and d = the carbon # bond length. If N=14 and d=1.42 Ansgroms then R=5.457193512764 Angstroms # In the Joly 2011 paper, the tube radii varied between 5.14 and 18.7 Angstroms. Nanotube { # Since there are no bonds holding the nanotube together, we will be using # "fix rigid/nve molecule" to keep each nanotube rigid. In order to do this # we must assign the same molecule-ID counter ($mol) to all of the atoms in # this nanotube. To do that, we use the "create_var {$mol}" command create_var { $mol } # Now create a 2-D array of Graphene unit cells, bent in a cylindrical shape: nanotube = new GrapheneXZ.move(0, 5.457193512764, 0) # 5.45719 = R [14].rot(25.7142857,0,0,1) #25.71=360/14 [12].rot(12.8571429,0,0,1).move(0, 0, 2.13) #12.86=180/14 # 2.13=d*1.5 # Note: The length is 12 hexagons, the circumference is # 14 hexagons (~=25.56 and 34.43 Angstroms, respectively). # Optional: # Center the carbon nanotube at the origin. (Note: 11.715 = ((12-1)/2)*2.13) nanotube[*][*].move(0, 0, -11.715) } # ---------- BUILDING CHIRAL NANOTUBES USING EXTERNAL SOFTWARE ------------- # # The approach shown here works well for "zig-zag" nanotubes. # Nanotubes with other chiralities are more difficult to make this way # (because the tube axis is no longer perpendicular to graphene basis vectors). # For those nanotubes, I recommend using an external program to generate # a LAMMPS data file for the nanotube. If you want to combine the tube # with other molecules created by moltemplate, you can then import it into # moltemplate as a molecule object using the "ltemplify.py" utility. Details: # # --- VMD plugins (by Axel Kohlmeyer and Robert R. Johnson) --- # # The nanotube-builder for VMD can generate nanotubes (with smooth tips) # for any chirality. These tubes also have explicit bonds between carbons: # http://www.ks.uiuc.edu/Research/vmd/plugins/nanotube/ # # The resulting nanotube can be converted to a data file using topotools: # https://sites.google.com/site/akohlmey/software/topotools # To do that, select the "Extensions"->"Tk Console" menu and enter # # topo writelammpsdata nanotube.data full # # --- ltemplify.py --- # # That data file can be converted to moltemplate format (an .LT file) # using the "ltemplify.py" utility. # # The first step is to create a short input script containing the atom_style # command (ltemplify.py will read this script. Presumably atom_style is "full"). # # echo "atom_style full" > nanotube.in # # Then run ltemplify to convert nanotube.data into a moltemplate file: # ltemplify.py -name Nanotube nanotube.in nanotube.data > nanotube.lt # # You will need to edit the "nanotube.lt" file to replace all of the # "@atom:type1" atoms types file to match the carbon atom types in the other lt # files (ie "@atom:../C"). If you don't plan on defining bonded interactions # between carbon atoms, then be sure to remove the write("Data Bonds") section # of the "nanotube.lt" file (if it is present). # # Finally make sure the "system.lt" contains these lines: # # import "nanotube.lt" # nanotube = new Nanotube.move(?,?,?) # # (Replace ?,?,? with the location where you want the nanotube to go. # You can also rotate it using .rot(angle,axisx,axisy,axiz).) # # ... and then run moltemplate the normal way # # Let me know if you run into trouble with this approach, # and I will make note of that in this file. # # --- links --- # Note: there are numerous programs for specifying the coordinates # of the atoms in a nanotube, some of which are below. # http://www.nanotube.msu.edu/tubeASP/ # http://turin.nss.udel.edu/research/tubegenonline.html # http://www.ugr.es/~gmdm/java/contub/contub.html # (You can load coordinates into moltemplate using the "-xyz" or "-pdb" # arguments. However currently (2013-12-01), the file must contain coordinates # for all of the atoms in your sytem, not just the nanotube.) # ------------------------------------------------------------------------- run.in.nvt000066400000000000000000000047561505070741300406320ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/functionalized_nanotubes_NH2# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (You do not need to run LAMMPS to equilibrate the system before # using this file.) # # Requirements: # # Make sure that LAMMPS is compiled with support for the optional RIGID package. # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # Optional: Don't bother to calculate forces between graphene atoms in the # same nanotube because these nanotubes are rigid. (This does not # effect the behavior of the simulation.) For details, see: # https://lammps.sandia.gov/doc/neigh_modify.html neigh_modify exclude molecule/intra gGraphene # ------------------------------- Run Section ------------------------------- # The gGraphene atoms belong to carbon nanotubes that are rigid. # (Note: The "gGraphene" group was defined in system.in.settings.) # The remaining atoms (gFlexible) can move freely. group gRigid union gGraphene gGraphene group gFlexible subtract all gRigid # Unfortunately you can not use the LAMMPS "minimize" command on this system # because we are using fix_rigid. Instead, we can use langevin dynamics with # a fast damping parameter and a small timestep. print "--------- beginning minimization ---------" # Give each atom a random initial velocity consistent with a system at 1.0K. velocity all create 1.0 12345 timestep 0.1 fix fxlan gFlexible langevin 1.0 1.0 20.0 48279 fix fxnve gFlexible nve/limit 0.01 #<--needed by fix langevin (see lammps docs) thermo 50 run 4000 unfix fxlan unfix fxnve # -- simulation protocol -- print "--------- beginning simulation ---------" dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 100 # time interval for printing out "thermo" data # ------------------------- NVT --------------------------- fix fxRigid gRigid rigid/nve molecule fix fxFlexible gFlexible nve # Run the simulation at 298K using a thermostat with a time of 10000.0 fix fxLanvegin all langevin 298 298 10000.0 48279 reset_timestep 0 timestep 1.0 run 200000 write_data system_after_run.data moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecane/000077500000000000000000000000001505070741300332555ustar00rootroot00000000000000README.md000066400000000000000000000110471505070741300344600ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecaneHexadecane example ============== This example is a simple simulation of many long alkane chains (hexadecane) in a box near the boiling point at atmospheric pressure. The hexadecane molecule in this example (defined in the [hexadecane.lt](moltemplate_files/hexadecane.lt) file) was constructed from monomeric subunits (named "CH2", and "CH3"). *Note: This particular example uses the a variant of the OPLSAA force-field suitable for long alkane chains (sometimes called the "LOPLSAA" force field).* #### Images The number of molecules and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The length of each polymer can be controlled by editing the [hexadecane.lt](moltemplate_files/hexadecane.lt) file. The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ### *Suggestion: Start with the "butane" example* If this is your first time learning how to build a polymer in moltemplate, I suggest starting with the [butane](../butane) example instead. ### Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Details The "Hexadecane" molecule, as well as the "CH2", and "CH3" monomers it contains, use the LOPLSAA force-field. As with all of the OPLSAA examples, when we define these molecules, we only specify the atom names, bond list, and coordinates. We do not have to list the atom charges, angles, dihedrals, or impropers. The rules for creating atomic charge and angle topology are contained in the ["loplsaa2008.lt"](../../../../moltemplate/force_fields/loplsaa2008.lt) and ["oplsaa2008.lt"](../../../../moltemplate/force_fields/oplsaa2008.lt) files. To let moltemplate know that you want to use these rules, define your molecules (and molecular subunits) this way: ``` import "loplsaa2008.lt" CH2 inherits OPLSAA { ... } # (see "ch2group.lt") CH3 inherits OPLSAA { ... } # (see "ch3group.lt") Hexadecane inherits OPLSAA { ... } # (see "hexadecane.lt") ``` #### OPLSAA or LOPLSAA"? There are only a few differences between LOPLSAA and OPLSAA. The LOPLSAA force field contains a few extra atom types and dihedral interactions which improve the accuracy of long alkane chains. The ["loplsaa2008.lt"](../../../../moltemplate/force_fields/loplsaa2008.lt) file (referenced above) incorporates these extra atom and dihedral types in the existing OPLSAA force field *instead* of creating a new force field named "LOPLSAA". *(There is no separate "LOPLSAA" force field object. I apologize if this is confusing.)* You can mix LOPLSAA and OPLSAA atoms in the same molecule. ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2008.lt"](../../../moltemplate/force_fields/oplsaa2008.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. ### Manual control of bond and angle interactions If necessary, you can customize existing bonds, angles, dihedrals etc. in your molecule (eg. *Hexadecane*), or add new ones (if the force field does not define them). To do this, edit the corresponding LT file (eg. ["hexadecane.lt"](./moltemplate_files/hexadecane.lt)), and add extra sections to that file (eg. *write("Data Bonds")* or *write("Data Angles")*). Then add a list of bonded interactions to these sections (containing lines similar to *"\$bond:c7h5 @bond:CustomType \$atom:c7 \$atom:h5"*). By default, this will override the bond and bonded angular interactions created by the force field. For more details, read the chapter in the moltemplate manual named "Customizing molecule position and topology".) README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300413250ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecane # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) README_run.sh000077500000000000000000000014301505070741300353540ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecane# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000020631505070741300357130ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecane # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -checkff system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh README_visualize.txt000066400000000000000000000055311505070741300367730ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecane ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) WARNING.txt000066400000000000000000000007751505070741300350550ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecane# -------- WARNING: -------- This software is experimental, and the force-fields and equilbration protocols have not been tested carefully by me. There is no gaurantee that the simulation will reproduce the behavior of real hexadecane molecules # -------- REQUEST FOR HELP: -------- However, if you notice a problem with this example, please report it. Peer-review is the only way to improve this software (or any software). Other suggestions are also welcome! 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O +pRɌ erY54 \EѫXZu0r!'EaJpE"В~M/֪ hNc(ЧR J8FbV ~.jMGLAҨ$A P+∝TPҊ,EÆ߲׉š34Q/* Jp(cY@,*Q\LKUD0KJzAPx/XMkQt@|NG)i1-)i 7ЙN E@k*kHh `z7 ̎xҩ5RPRagUtꂮTEYuA-=NU &mQ%hjgQ @ζ螡39Zr(Svy@hPG r`$\"i¦9Ɲ "Rh߷Q)}k )1!?aMjA}1t!?O ݹ2w8 S,\Rw"Ob4)B:Lb'Xɯgo=~_m6(8" Tң=uij7!\o%[<7KmP(~n"ʹŠ1ba 1\ ;+T8~Wy8 _ Q$E*ܬ̌)"P hx¸Tg#c0J5'z;@"~dgcrR uիm+`-b <_n*%P; HPWm.8H?Ag(&, RDA?H>"x6EiIeyiHO8-pa@PiX "E<zyB_@@}Mba"w MNgp ( /Be,.S@M*D(Ws#&SPNVplus.svg000066400000000000000000000036001505070741300361460ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecane/images image/svg+xml rightarrow.svg000066400000000000000000000036041505070741300373570ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecane/images image/svg+xml moltemplate_files/000077500000000000000000000000001505070741300367035ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecanech2group.lt000066400000000000000000000053531505070741300410030ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecane/moltemplate_files# This file contains a definition for the "CH2" molecular subunit. # First, load the OPLS force field parameters we will need. # This file is located in the "force_fields" subdirectory # distributed with moltemplate. import "loplsaa2008.lt" # <-- defines the standard "OPLSAA" force field and # custom parameters for long alkane chains taken from # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 # To use the ordinary OPLSAA force field parameters, # (instead of the Sui et al. parameters), change the # atom types below from "@atom:81L","@atom:85LCH3" to # "@atom:81" and "@atom:85" (defined in oplsaa2008.lt) # Then define "CH2": CH2 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:81L 0.0 0.000000 0.000000 0.000000 $atom:H1 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 0.892431 $atom:H2 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 -0.892431 } write('Data Bond List') { $bond:ch1 $atom:c $atom:H1 $bond:ch2 $atom:c $atom:H2 } # Atom type numbers (@atom:81L,@atom:85LCH3) are defined in "loplsaa2008.lt": # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" # In this example, atomic charges are generated by atom type (according to the # rules in loplsaa2008.lt), and can be omitted. Just leave them as "0.0" for # now. The "..." in "$mol:..." tells moltemplate that this molecule may be # part of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH2 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH2.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 ch3group.lt000066400000000000000000000055261505070741300410060ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecane/moltemplate_files# This file contains a definition for the "CH3" molecular subunit. # First, load the OPLS force field parameters we will need. # This file is located in the "force_fields" subdirectory # distributed with moltemplate. import "loplsaa2008.lt" # <-- defines the standard "OPLSAA" force field and # custom parameters for long alkane chains taken from # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 # To use the ordinary OPLSAA force field parameters, # (instead of the Sui et al. parameters), change the # atom types below from "@atom:80L","@atom:85LCH3" to # "@atom:80" and "@atom:85" (defined in oplsaa2008.lt) # Then define "CH3": CH3 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:80L 0.0 0.000000 0.000000 0.000000 $atom:H1 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 0.892431 $atom:H2 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 -0.892431 $atom:H3 $mol:... @atom:85LCH3 0.0 -0.892431 -0.631044 0.000000 } write('Data Bond List') { $bond:ch1 $atom:c $atom:H1 $bond:ch2 $atom:c $atom:H2 $bond:ch3 $atom:c $atom:H3 } # Atom type numbers (@atom:81L,@atom:85LCH3) are defined in "loplsaa2008.lt": # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" # In this example, atomic charges are generated by atom type (according to the # rules in loplsaa2008.lt), and can be omitted. Just leave them as "0.0" for # now. The "..." in "$mol:..." tells moltemplate that this molecule may be # part of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH3 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH3.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 hexadecane.lt000066400000000000000000000122371505070741300413360ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecane/moltemplate_files# This example looks complicated because I split the # hexadecane molecule into individual CH2 and CH3 monomers. # # I defined it this way so that you can easily modify # it to change the length of the alkane chain. import "ch2group.lt" # load the definition of the "CH2" object import "ch3group.lt" # load the definition of the "CH3" object Hexadecane inherits OPLSAA { create_var {$mol} # optional:force all monomers to share the same molecule-ID # Now create an array of 14 "CH2" monomers and 2 "CH3" monomers ## --- Method 1: Specify the position of each monomer manually --- monomers[0] = new CH3.rot(0,1,0,0).move(0.0,0,0) monomers[1] = new CH2.rot(180,1,0,0).move(1.2533223,0,0) monomers[2] = new CH2.rot(360,1,0,0).move(2.5066446,0,0) monomers[3] = new CH2.rot(540,1,0,0).move(3.7599669,0,0) monomers[4] = new CH2.rot(720,1,0,0).move(5.0132892,0,0) monomers[5] = new CH2.rot(900,1,0,0).move(6.2666115,0,0) monomers[6] = new CH2.rot(1080,1,0,0).move(7.5199338,0,0) monomers[7] = new CH2.rot(1260,1,0,0).move(8.7732561,0,0) monomers[8] = new CH2.rot(1440,1,0,0).move(10.0265784,0,0) monomers[9] = new CH2.rot(1620,1,0,0).move(11.2799007,0,0) monomers[10] = new CH2.rot(1800,1,0,0).move(12.533223,0,0) monomers[11] = new CH2.rot(1980,1,0,0).move(13.7865453,0,0) monomers[12] = new CH2.rot(2160,1,0,0).move(15.0398676,0,0) monomers[13] = new CH2.rot(2340,1,0,0).move(16.2931899,0,0) monomers[14] = new CH2.rot(2520,1,0,0).move(17.5465122,0,0) monomers[15] = new CH3.rot(2700,1,0,0).rot(180,0,1,0).move(18.7998345,0,0) # (See below for a python script to generate this long list of commands.) ## Alternative strategies: ## ## --- Method 2: Create many monomers with a single "new" command --- ## The first monomer is of type "CH3" # monomers[0] = new CH3 ## The monomers in the middle of the polymer (indices 1-14) are of type "CH2" ## We can create them all with a single command. # monomers[1-14] = new CH2[14].rot(180,1,0,0).move(1.2533223,0,0) ## Note: Each monomer is rotated 180 degrees with respect to the previous ## monomer, and then moved 1.2533223 Angstroms down the X axis. ## Now move monomers 1-14 to avoid overlap with the first monomer(monomers[0]) # monomers[1-14].rot(180,1,0,0).move(1.2533223,0,0) ## The final monomer is of type "CH3" and we want to position it at the end: # monomers[15] = new CH3.rot(180.0,0,0,1).move(18.7998345,0,0) ## Note: 18.7998345 = (16-1) * 1.2533223 ## ## --- Method 3: create polymer and redefine the ends: ---- ## Create a long polymer consisting only of monomers of type "CH2" # monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) ## Delete the CH2 monomers at the beginning and end, and replace them with CH3 # delete monomers[0] # delete monomers[15] # monomers[0] = new CH3 # monomers[15] = new CH3 ## Move the final CH3 monomer to the correct location at the end of the chain: # monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) ## (Note: This approach changes the order of the atoms in the DATA file.) # Now add a list of bonds connecting the carbon atoms together: write('Data Bond List') { $bond:b1 $atom:monomers[0]/c $atom:monomers[1]/c $bond:b2 $atom:monomers[1]/c $atom:monomers[2]/c $bond:b3 $atom:monomers[2]/c $atom:monomers[3]/c $bond:b4 $atom:monomers[3]/c $atom:monomers[4]/c $bond:b5 $atom:monomers[4]/c $atom:monomers[5]/c $bond:b6 $atom:monomers[5]/c $atom:monomers[6]/c $bond:b7 $atom:monomers[6]/c $atom:monomers[7]/c $bond:b8 $atom:monomers[7]/c $atom:monomers[8]/c $bond:b9 $atom:monomers[8]/c $atom:monomers[9]/c $bond:b10 $atom:monomers[9]/c $atom:monomers[10]/c $bond:b11 $atom:monomers[10]/c $atom:monomers[11]/c $bond:b12 $atom:monomers[11]/c $atom:monomers[12]/c $bond:b13 $atom:monomers[12]/c $atom:monomers[13]/c $bond:b14 $atom:monomers[13]/c $atom:monomers[14]/c $bond:b15 $atom:monomers[14]/c $atom:monomers[15]/c } } # Hexadecane # ------------------------------------------------------------------------- # Note: The following short python script was used to generate the text above: #N=16 #print(' monomers[0] = new CH3') #for i in range(1,N-1): # print(' monomers['+str(i)+'] = new CH2.rot('+str(180*i)+',1,0,0).move('+str(i*1.2533223)+',0,0)') #i=N-1 #print(' monomers['+str(i)+'] = new CH3.rot('+str(180*i)+',1,0,0).rot(180,0,1,0).move('+str(i*1.2533223)+',0,0)') ## generate the list of bonds #print(' write("Data Bond List") {') #for i in range(0,N-1): # print(' $bond:b'+str(i+1)+' $atom:monomers['+str(i)+']/c $atom:monomers['+str(i+1)+']/c') #print(' }') # ---------- (scratchwork calculations for the atomic coordinates) ---------- # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163316030377 # DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 # DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 # ------------------------------------------------------------------------- system.lt000066400000000000000000000011341505070741300405670ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecane/moltemplate_filesimport "hexadecane.lt" # <- defines the "Hexadecane" molecule type. # Periodic boundary conditions: write_once("Data Boundary") { 0.0 62.4 xlo xhi 0.0 62.4 ylo yhi 0.0 62.4 zlo zhi } molecules = new Hexadecane [12].move(0, 0, 5.2) [12].move(0, 5.2, 0) [2].move(31.2, 0, 0) # NOTE: The spacing between molecules is large. There should be extra room to # move during the initial stages of equilibration. However, you will have to # run the simulation at NPT conditions later to compress the system to a # more realistic density. run.in.npt000066400000000000000000000071101505070741300351310ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecane# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # ------------------------------- Run Section ------------------------------- # To avoid explosions, I have a 4-step equilibraion process (expand, minimize, # reorient, compress). The system (as defined in the "system.data" file) # is already expanded. That means there are 3 steps left: dump dumpeq1 all custom 50 traj_eq1_min.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp ke pe etotal epair ebond eangle edihed press vol thermo 50 # -- Equilibration: part 1: initial minimization -- # Note: In general, it's always a good idea to minimize the system at first. minimize 1.0e-5 1.0e-7 100000 400000 undump dumpeq1 write_data system_after_eq1_min.data # -- Equilibration part 2: reorienting the molecules (NVT) -- timestep 1.0 dump dumpeq2 all custom 200 traj_eq2_reorient.lammpstrj id mol type x y z ix iy iz # Run the system at high temperature (at constant volume) to reorient the # the molecules (which would otherwise be pointing in the same direction). # To speed it up, I randomize the atomic positions for a few thousand steps # using fix langevin (and fix nve). Then I switch to fix nvt (Nose-Hoover). # (If I start with fix nvt (Nose-Hoover), it seems to get "stuck" for a while.) # Give each atom a random initial velocity consistent with a system at 300K. velocity all create 900.0 12345 # Run a short simulation using a Langevin thermostat. fix fxlan all langevin 900.0 900.0 120 48279 fix fxnve all nve run 4000 unfix fxlan unfix fxnve # Now continue the simulation at high temperature using fix nvt (Nose-Hoover). fix fxnvt all nvt temp 900.0 900.0 100.0 run 50000 undump dumpeq2 write_data system_after_eq2_reorient.data unfix fxnvt # -- equilibration part 3: Equilibrating the density (NPT) -- # Originally, the simulation box (in "system.data" and "system.lt") was # unrealistically large. The spacing between the molecules was large also. # I did this to enable the molecules to move freely and reorient themselves. # After doing that, we should run the simulation under NPT conditions to # allow the simulation box to contract to it's natural size. We do that here: # To help it collapse, we begin the simulation at a relatively high pressure # Later on, we will slowly decrease it to 1 bar. # First cool the system. (Do this at high pressure to avoid bubble formation.) dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0 timestep 1.0 run 20000 # At the very end of the previous simulation, the temperature dropped below # the boiling point. Run the simulation for longer at these conditions to # give it a chance for the vapor -> liquid transition to complete. # We will also slowly decrease the pressure to 1 bar. unfix fxnpt fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 timestep 1.0 run 100000 write_data system_after_eq3_npt.data run.in.nvt000066400000000000000000000027321505070741300351440ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/hexadecane# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data system_after_eq3_npt.data # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 270.0 270.0 500.0 tchain 1 thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 100 thermo_modify norm yes run 50000 write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/methane/000077500000000000000000000000001505070741300326115ustar00rootroot00000000000000README.md000066400000000000000000000033711505070741300340150ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/methaneMethane Example =================== This example demonstrates how to build a simulation containing a box of methane gas. (Not a very interesting example.) ### Details The methane molecules in this example use the OPLSAA force-field. This means that the database of force-field parameters in "oplsaa2008.lt" will be used to generate angles, dihedrals, and impropers. The "moltemplate_files/methane.lt" file contains these lines which refer to OPLSAA: ``` import "oplsaa2008.lt" Methane inherits OPLSAA { ... } # (see "methane.lt") ``` The number of molecules and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2008.lt"](../../../moltemplate/force_fields/oplsaa2008.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300406610ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/methane # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) README_run.sh000077500000000000000000000026731505070741300347220ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/methane# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000020611505070741300352450ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/methane # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -checkff system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh README_visualize.txt000066400000000000000000000055311505070741300363270ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/methane ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate_files/000077500000000000000000000000001505070741300362375ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/methanemethane.lt000066400000000000000000000020561505070741300402240ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/methane/moltemplate_filesimport "oplsaa2008.lt" # Atom type numbers are from the "oplsaa_subset.prm" # file used to generate "oplsaa2008.lt". # atom 83 13 CT "Methane CH4" # atom 85 46 HC "Alkane H-C" Methane inherits OPLSAA { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:c $mol:. @atom:83 0.0 0.000000 0.000000 0.000000 $atom:h1 $mol:. @atom:85 0.0 0.000000 0.000000 1.089000 $atom:h2 $mol:. @atom:85 0.0 1.026719 0.000000 -0.363000 $atom:h3 $mol:. @atom:85 0.0 -0.513360 -0.889165 -0.363000 $atom:h4 $mol:. @atom:85 0.0 -0.513360 0.889165 -0.363000 } # Charges will be assigned by OPLSAA, so we leave them 0.0 here. # # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. # The "." simply means this molecule is not a part of a larger molecule.) write('Data Bond List') { $bond:ch1 $atom:c $atom:h1 $bond:ch2 $atom:c $atom:h2 $bond:ch3 $atom:c $atom:h3 $bond:ch4 $atom:c $atom:h4 } } # Methane system.lt000066400000000000000000000005741505070741300401320ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/methane/moltemplate_filesimport "methane.lt" # <- defines the "Methane" molecule type (uses OPLSAA) # Periodic boundary conditions: write_once("Data Boundary") { 0.0 103.5 xlo xhi 0.0 103.5 ylo yhi 0.0 103.5 zlo zhi } # Now add methane molecules: methanes = new Methane [10].move(0, 0, 10.35) [10].move(0, 10.35, 0) [10].move(10.35, 0, 0) run.in.npt000066400000000000000000000023501505070741300344660ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/methane# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters include "system.in.charges" # load the charge of each atom # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- thermo 500 minimize 1.0e-4 1.0e-6 100000 400000 # Optional: write the coordinates after minimization write_data system_after_min.data # -- simulation protocol -- timestep 1.0 dump 1 all custom 2500 traj_npt.lammpstrj id mol type x y z ix iy iz fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 run 500000 write_data system_after_npt.data run.in.nvt000066400000000000000000000030101505070741300344660ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/methane# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # (The "write_restart" and "reagd_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters include "system.in.charges" # load the charge of each atom # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 500 #thermo_modify flush yes run 50000 write_restart system_after_nvt.data star_polymer/000077500000000000000000000000001505070741300336315ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008README.md000066400000000000000000000112661505070741300351160ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/star_polymerStar Polymer Example ==================== This example is a simple simulation of several star-polymers. Each star polymer consists of 12 alkane chains (named "Polyethylene16") attached to a large particle located in the center. *Note: This particular example uses the a variant of the OPLSAA force-field suitable for long alkane chains (sometimes called the "LOPLSAA" force field).* #### Images The number of star molecules and simulation box size can be controlled by editing the [system.lt file](moltemplate_files/system.lt). The number of polymers in each "star" can be controlled by editing the [polyethylene16_star12.lt](moltemplate_files/polyethylene16_star12.lt) file. The length of the polymers can be controlled by editing the [polyethylene16.lt](moltemplate_files/polyethylene16.lt) file. The simulation contitions can be controlled by editing the [run.in.npt file](run.in.npt). ### Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Details The "Polyethylene16Star12" molecule, as well as the "Polyethylene16", "CH2", and "CH3" monomers it contains, use the LOPLSAA force-field. As with all of the OPLSAA examples, when we define these molecules, we only specify the atom names, bond list, and coordinates. We do not have to list the atom charges, angles, dihedrals, or impropers. The rules for creating atomic charge and angle topology are contained in the ["loplsaa2008.lt"](../../../../moltemplate/force_fields/loplsaa2008.lt) and ["oplsaa2008.lt"](../../../../moltemplate/force_fields/oplsaa2008.lt) files. To let moltemplate know that you want to use these rules, define your molecules (and molecular subunits) this way: ``` import "loplsaa2008.lt" CH2 inherits OPLSAA { ... } # (see "ch2group.lt") CH3 inherits OPLSAA { ... } # (see "ch3group.lt") Polyethylene16 inherits OPLSAA { ... } # (see "polyethylene16.lt") Polyethylene16Star12 inherits OPLSAA { ... } # (see "polyethylene16_star12.lt") ``` #### OPLSAA or LOPLSAA"? There are only a few differences between LOPLSAA and OPLSAA. The LOPLSAA force field contains a few extra atom types and dihedral interactions which improve the accuracy of long alkane chains. The ["loplsaa2008.lt"](../../../../moltemplate/force_fields/loplsaa2008.lt) file (referenced above) incorporates these extra atom and dihedral types in the existing OPLSAA force field *instead* of creating a new force field named "LOPLSAA". *(There is no separate "LOPLSAA" force field object. I apologize if this is confusing.)* You can mix LOPLSAA and OPLSAA atoms in the same molecule. ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2008.lt"](../../../moltemplate/force_fields/oplsaa2008.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. ### Manual control of bond and angle interactions It is unlikely that you will need to do this, but if necessary you can customize existing bonds, angles, dihedrals etc. in your molecule (eg. *Alkane50*), or add new ones (if the force field does not define them). To do this, edit the corresponding LT file (eg. ["polyethylene16_star12"](./moltemplate_files/polyethylene16_star12.lt)), and add extra sections to that file (eg. *write("Data Bonds")* or *write("Data Angles")*). Then add a list of bonded interactions to these sections (containing lines similar to *"\$bond:c7h5 @bond:CustomType \$atom:c7 \$atom:h5"*). By default, this will override the bond and bonded angular interactions created by the force field. For more details, read the chapter in the moltemplate manual named "Customizing molecule position and topology".) README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300417600ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/star_polymer # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) README_run.sh000077500000000000000000000013371505070741300360150ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/star_polymer# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.nvt # minimization and simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000020631505070741300363460ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/star_polymer # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -checkff system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh README_visualize.txt000066400000000000000000000055311505070741300374260ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/star_polymer ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) WARNING.txt000066400000000000000000000007751505070741300355100ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/star_polymer# -------- WARNING: -------- This software is experimental, and the force-fields and equilbration protocols have not been tested carefully by me. There is no gaurantee that the simulation will reproduce the behavior of real hexadecane molecules # -------- REQUEST FOR HELP: -------- However, if you notice a problem with this example, please report it. Peer-review is the only way to improve this software (or any software). Other suggestions are also welcome! 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[zOZ}bgi;\&z mj}B ZֻCAid}o)4{+# Pa"0U'XP9s}0 Cl)0ӳ(߿!8LBSbBUQ_AgQUmoltemplate_files/000077500000000000000000000000001505070741300373365ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/star_polymerch2group.lt000066400000000000000000000053531505070741300414360ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/star_polymer/moltemplate_files# This file contains a definition for the "CH2" molecular subunit. # First, load the OPLS force field parameters we will need. # This file is located in the "force_fields" subdirectory # distributed with moltemplate. import "loplsaa2008.lt" # <-- defines the standard "OPLSAA" force field and # custom parameters for long alkane chains taken from # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 # To use the ordinary OPLSAA force field parameters, # (instead of the Sui et al. parameters), change the # atom types below from "@atom:81L","@atom:85LCH3" to # "@atom:81" and "@atom:85" (defined in oplsaa2008.lt) # Then define "CH2": CH2 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:81L 0.0 0.000000 0.000000 0.000000 $atom:H1 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 0.892431 $atom:H2 $mol:... @atom:85LCH2 0.0 0.000000 0.631044 -0.892431 } write('Data Bond List') { $bond:ch1 $atom:c $atom:H1 $bond:ch2 $atom:c $atom:H2 } # Atom type numbers (@atom:81L,@atom:85LCH3) are defined in "loplsaa2008.lt": # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" # In this example, atomic charges are generated by atom type (according to the # rules in loplsaa2008.lt), and can be omitted. Just leave them as "0.0" for # now. The "..." in "$mol:..." tells moltemplate that this molecule may be # part of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH2 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH2.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 ch3group.lt000066400000000000000000000055261505070741300414410ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/star_polymer/moltemplate_files# This file contains a definition for the "CH3" molecular subunit. # First, load the OPLS force field parameters we will need. # This file is located in the "force_fields" subdirectory # distributed with moltemplate. import "loplsaa2008.lt" # <-- defines the standard "OPLSAA" force field and # custom parameters for long alkane chains taken from # Sui et al. J.Chem.Theory.Comp (2012), 8, 1459 # To use the ordinary OPLSAA force field parameters, # (instead of the Sui et al. parameters), change the # atom types below from "@atom:80L","@atom:85LCH3" to # "@atom:80" and "@atom:85" (defined in oplsaa2008.lt) # Then define "CH3": CH3 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:c $mol:... @atom:80L 0.0 0.000000 0.000000 0.000000 $atom:H1 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 0.892431 $atom:H2 $mol:... @atom:85LCH3 0.0 0.000000 0.631044 -0.892431 $atom:H3 $mol:... @atom:85LCH3 0.0 -0.892431 -0.631044 0.000000 } write('Data Bond List') { $bond:ch1 $atom:c $atom:H1 $bond:ch2 $atom:c $atom:H2 $bond:ch3 $atom:c $atom:H3 } # Atom type numbers (@atom:81L,@atom:85LCH3) are defined in "loplsaa2008.lt": # @atom:80L "Alkane CH3- (LOPLS CT_CH3)" # @atom:81L "Alkane -CH2- (LOPLS CT_CH2)" # @atom:85LCH3 "Alkane H-C CH3 (LOPLS HC_CH3)" # @atom:85LCH2 "Alkane H-C CH2 (LOPLS HC_CH2)" # In this example, atomic charges are generated by atom type (according to the # rules in loplsaa2008.lt), and can be omitted. Just leave them as "0.0" for # now. The "..." in "$mol:..." tells moltemplate that this molecule may be # part of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH3 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH3.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 polyethylene16.lt000066400000000000000000000067601505070741300426000ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/star_polymer/moltemplate_files# This example looks complicated because I split the # hexadecane molecule into individual CH2 and CH3 monomers. # # I defined it this way so that you can easily modify # it to change the length of the alkane chain. import "oplsaa2008.lt" # load the "OPLSAA" force-field information import "ch2group.lt" # load the definition of the "CH2" object import "ch3group.lt" # load the definition of the "CH3" object Polyethylene16 inherits OPLSAA { create_var {$mol} # optional:force all monomers to share the same molecule-ID # Now create an array of 16 "CH2" objects distributed along the X axis monomers = new CH2 [16].rot(180,1,0,0).move(1.2533223,0,0) # Each monomer is rotated 180 degrees with respect to the previous # monomer, and then moved 1.2533223 Angstroms down the X axis. # ---- Now, modify the ends: --- # Delete the CH2 groups at the end of the chain, and replace it with CH3. delete monomers[15] monomers[15] = new CH3 # Move the CH3 group to the correct location at the end of the chain: monomers[15].rot(180.0,0,0,1).move(18.7998345,0,0) # Note: 18.7998345 = (16-1) * 1.2533223 # Now add a list of bonds connecting the carbon atoms together: write('Data Bond List') { $bond:b1 $atom:monomers[0]/c $atom:monomers[1]/c $bond:b2 $atom:monomers[1]/c $atom:monomers[2]/c $bond:b3 $atom:monomers[2]/c $atom:monomers[3]/c $bond:b4 $atom:monomers[3]/c $atom:monomers[4]/c $bond:b5 $atom:monomers[4]/c $atom:monomers[5]/c $bond:b6 $atom:monomers[5]/c $atom:monomers[6]/c $bond:b7 $atom:monomers[6]/c $atom:monomers[7]/c $bond:b8 $atom:monomers[7]/c $atom:monomers[8]/c $bond:b9 $atom:monomers[8]/c $atom:monomers[9]/c $bond:b10 $atom:monomers[9]/c $atom:monomers[10]/c $bond:b11 $atom:monomers[10]/c $atom:monomers[11]/c $bond:b12 $atom:monomers[11]/c $atom:monomers[12]/c $bond:b13 $atom:monomers[12]/c $atom:monomers[13]/c $bond:b14 $atom:monomers[13]/c $atom:monomers[14]/c $bond:b15 $atom:monomers[14]/c $atom:monomers[15]/c } } # Polyethylene16 ########################## NOTES ############################ ### (scratchwork calculations for the atomic coordinates) ### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163316030377 # DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 # DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 ############################################################ # Polyethylene16 is frequently called "hexadecane". # However hexadecane has 16 carbon atoms: CH3-(CH2)^14-CH3. # # However Polyethylene16 was defined as (CH2)^15-CH3. # Only one end of Polyethylene16 was capped with a CH3group. # This was done to allow you to add another bond to the other # end of the polymer so you can attach it to something else.) # If you prefer, you could start with hexadecane and delete # monomer[0] and then replace it with CH2group again. But # I thought that defining everything from scratch is easier.) # # You can download the "hexadecane.lt" file here: # https://github.com/jewettaij/moltemplate/blob/master/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/hexadecane.lt ############################################################ polyethylene16_star12.lt000066400000000000000000000061771505070741300437760ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/star_polymer/moltemplate_filesimport "polyethylene16.lt" # define "Polyethylene16" Polyethylene16Star12 inherits OPLSAA { # optional:force all monomers to share the same molecule-ID create_var {$mol} # Define a central atom, to which the 3 polymers will be attached: # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:center $mol @atom:Center 0.0 0.0 0.0 0.0 } # Suppose that you want this central atom to be a large atom. # (Perhaps it represents a larger structure that you do not want # to bother modeling explicitly, like a small crystal. See below.) # Because this atom is NOT defined in the OPLSAA force field, # we must define the properties of this new atom type ("Center"). # We can make its mass and radius as large as we like. # (But keep in mind, large particles will slow down the simulation.) write_once("Data Masses") { @atom:Center 500.0 # Center atom's mass } # Van der Waals (Lennard Jones) parameters for "Center": # atom-type1 atom-type2 epsilon sigma(diameter) write_once("In Settings") { pair_coeff @atom:Center @atom:Center 0.01000 6.0000 } # Instantiate 12 copies of the polymer: polys = new Polyethylene16.move(6.0,0,0) [12].rot(30,0,0,1) # Bond them to the "center" atom: write('Data Bonds') { $bond:b1 @bond:CenBond $atom:center $atom:polys[0]/monomers[0]/c $bond:b2 @bond:CenBond $atom:center $atom:polys[1]/monomers[0]/c $bond:b3 @bond:CenBond $atom:center $atom:polys[2]/monomers[0]/c $bond:b4 @bond:CenBond $atom:center $atom:polys[3]/monomers[0]/c $bond:b5 @bond:CenBond $atom:center $atom:polys[4]/monomers[0]/c $bond:b6 @bond:CenBond $atom:center $atom:polys[5]/monomers[0]/c $bond:b7 @bond:CenBond $atom:center $atom:polys[6]/monomers[0]/c $bond:b8 @bond:CenBond $atom:center $atom:polys[7]/monomers[0]/c $bond:b9 @bond:CenBond $atom:center $atom:polys[8]/monomers[0]/c $bond:b10 @bond:CenBond $atom:center $atom:polys[9]/monomers[0]/c $bond:b11 @bond:CenBond $atom:center $atom:polys[10]/monomers[0]/c $bond:b12 @bond:CenBond $atom:center $atom:polys[11]/monomers[0]/c } # Define the properties of this bond type # (since it is not in the OPLSAA force field) # bond-type K r0(must be larger than atom radius) write_once("In Settings") { bond_coeff @bond:CenBond 100.0 6.0 } } # NOTE: # If you want to replace the central atom with a larger metalic crystal, # there's an example of a metalic crystal in moltemplate format here: # https://github.com/jewettaij/moltemplate/tree/master/examples/all_atom/force_field_explicit_parameters/aluminum_crystal_strain # By default, the crystal will have a rectangular or parallelepiped shape, # unless you discard the atoms on the corners (using the "delete" command). # You will probably want to make the metal crystal rigid (using fix rigid). # (I recommend using fix rigid.) # Otherwise, you will have to convert the metalic force-field parameters to be # compatible with the OPLSA units ("units real"), and use a "hybrid" pair style # (because force fields for metals do not use lennard-jones pairwise forces). system.lt000066400000000000000000000013131505070741300412210ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/star_polymer/moltemplate_filesimport "polyethylene16_star12.lt" # Periodic boundary conditions: # (You should eventually change the size of this box) write_once("Data Boundary") { -75.0 75.0 xlo xhi -75.0 75.0 ylo yhi -30.0 30.0 zlo zhi } star1 = new Polyethylene16Star12.move(42.0,0,0) star2 = new Polyethylene16Star12.move(42.0,0,0).rot(72.0,0,0,1).move(0,0,5) star3 = new Polyethylene16Star12.move(42.0,0,0).rot(144.0,0,0,1).move(0,0,15) star4 = new Polyethylene16Star12.move(42.0,0,0).rot(216.0,0,0,1).move(0,0,20) star5 = new Polyethylene16Star12.move(42.0,0,0).rot(288.0,0,0,1).move(0,0,25) # Note you can accomplish the same thing using: # stars = new Polyethylene16Star12.move(42.0,0,0) [5].rot(72.0,0,0,1).move(0,0,5) run.in.nvt000066400000000000000000000024371505070741300356010ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/star_polymer# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings include system.in.charges # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- # Optional: It's a good idea to minimize the system beforehand: dump 1 all custom 100 traj_min.lammpstrj id mol type x y z ix iy iz minimize 1.0e-5 1.0e-7 100000 400000 undump 1 timestep 1.0 # (2.0 might also work. Haven't tried.) # Note: You might want to use fix balance since this is an imhomogenous system dump 1 all custom 100 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 270.0 270.0 500.0 tchain 1 thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 10 thermo_modify norm yes run 50000 write_data system_after_nvt.data waterSPCE+methane/000077500000000000000000000000001505070741300343235ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008README.md000066400000000000000000000070151505070741300356050ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPCE+methaneMethane, water mixture ==================== This example contains a mixture of water(SPCE) and methane. The methane molecules use OPLSAA force-field, but the water molecules do not. The water molecules were initially arranged in a rectangular lattice. The methane molecules were also arranged in a lattice, and were shifted to avoid overlap with the water molecules. *(Alternatively, you can create a single lattice and specify the number of water and methane molecules you want in it using moltemplate's "new random([],[])" command, which is explained in [the manual](http://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1). This gives you more control over the concentration of each ingredient. You can also use PACKMOL to create random mixtures of molecules.)* ## Details The methane molecules in this example use the OPLSAA force-field. This means that the database of force-field parameters in the [oplsaa2008.lt file](../../../../moltemplate/force_fields/oplsaa2008.lt) will be used to generate angles, dihedrals, and impropers. The [methane.lt file](moltemplate_files/methane.lt) contains these lines which refer to OPLSAA: ``` import "oplsaa2008.lt" Methane inherits OPLSAA { ... } # (see "methane.lt") ``` However the "SPCE" (water) molecules does NOT use a database to look up the force-field parameters for this tiny molecule. Instead, the [spce.lt file](moltemplate_files/spce.lt) declares all of the angle interactions, atom properties and force-field parameters for water explicitly. (Consequently, it makes no mention of "OPLSAA".) ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Customizing atomic charges LAMMPS provides two different methods to specify atomic charges: 1) Specify charges in a DATA file (eg "system.data") 2) Specify them using "set" commands This is a complicated example because *both* methods were used. This is because some of the atoms use the OPLSAA force field, and others do not. Since the SPC/E water molecules do *not* use the OPLSAA force field, their charges are specified in the ordinary way (ie. in the "Data Atoms" section of the ["spce.lt"](moltemplate_files/spce.lt) file). (After running moltemplate.sh, this information will be written to the "Atoms" section of the "system.data" file created by moltemplate.) However the charges of atoms belonging to molecules that use the OPLSAA force field (such as methane, in this example) are determined by their @atom types *(according to a lookup table located at the beginning of the ["oplsaa2008.lt"](../../../moltemplate/force_fields/oplsaa2008.lt) file)*. After running moltemplate.sh, this information will be written to the the "system.in.charges" file created by moltemplate. For these OPLSAA atom types, we never bother to specify their charges in the "Data Atoms" section. The information in the "system.in.charges" file overrides it, since LAMMPS reads it after reading the "system.data" file. (See the ["run.in.nvt"](run.in.nvt) file for details.) **This can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions how to customize atomic charges. README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300424520ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPCE+methane # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) README_run.sh000077500000000000000000000026731505070741300365130ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPCE+methane# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000016511505070741300370420ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPCE+methane # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh README_visualize.txt000066400000000000000000000055311505070741300401200ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPCE+methane ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate_files/000077500000000000000000000000001505070741300400305ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPCE+methanemethane.lt000066400000000000000000000020561505070741300420150ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPCE+methane/moltemplate_filesimport "oplsaa2008.lt" # Atom type numbers are from the "oplsaa_subset.prm" # file used to generate "oplsaa2008.lt". # atom 83 13 CT "Methane CH4" # atom 85 46 HC "Alkane H-C" Methane inherits OPLSAA { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:c $mol:. @atom:83 0.0 0.000000 0.000000 0.000000 $atom:h1 $mol:. @atom:85 0.0 0.000000 0.000000 1.089000 $atom:h2 $mol:. @atom:85 0.0 1.026719 0.000000 -0.363000 $atom:h3 $mol:. @atom:85 0.0 -0.513360 -0.889165 -0.363000 $atom:h4 $mol:. @atom:85 0.0 -0.513360 0.889165 -0.363000 } # Charges will be assigned by OPLSAA, so we leave them 0.0 here. # # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. # The "." simply means this molecule is not a part of a larger molecule.) write('Data Bond List') { $bond:ch1 $atom:c $atom:h1 $bond:ch2 $atom:c $atom:h2 $bond:ch3 $atom:c $atom:h3 $bond:ch4 $atom:c $atom:h4 } } # Methane spce_oplsaa2008.lt000066400000000000000000000046131505070741300432000ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPCE+methane/moltemplate_files# file "spce_oplsaa2008.lt" # # H1 H2 # \ / # O # This is an implementation of the SPC/E water model which is comptabile # with OPLS-related force fields. This version uses a pair_style which # matches the pair_style used by "oplsaa2008.lt" and "loplsaa2008.lt". # The OPLSAA force field (as implemented by moltemplate) uses a Lennard Jones # pair style with an abrupt cutoff (instead of a smooth truncation function). # (Note to self: The pair_style used by OPLSAA/M (2015) is: # lj/charmm/coul/long 9.0 11.0 # ...so this will have to be updated eventually.) # This file has not been tested, so please use with caution # and report any problems you find. -Andrew 2021-3-10 SPCE { write("Data Atoms") { $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 } write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } write("Data Bonds") { $bond:OH1 @bond:OH $atom:O $atom:H1 $bond:OH2 @bond:OH $atom:O $atom:H2 } write("Data Angles") { $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 } write_once("In Settings") { bond_coeff @bond:OH 600.0 1.0 angle_coeff @angle:HOH 75.0 109.47 pair_coeff @atom:O @atom:O 0.1553 3.166 pair_coeff @atom:H @atom:H 0.0 0.0 # Note: Since we are using RATTLE constraints, the bond and angle strength # parameters ("600.0", "75.0") do not matter. But the equilibrium bond # length ("1.0") and equilibrium angle ("109.47") does matter. LAMMPS # obtains these numbers from the bond_coeff and angle_coeff commands above. } write_once("In Constraints") { group spce type @atom:O @atom:H fix fRattleSPCE spce rattle 0.0001 10 100 b @bond:OH a @angle:HOH # Remember to put this command in your LAMMPS input script: # include system.in.constraints # ...AFTER minimization and after all integration fixes. } write_once("In Init") { # -- Default styles (for solo "SPCE" water) -- units real atom_style full pair_style lj/cut/coul/long 11.0 11.0 bond_style harmonic angle_style harmonic kspace_style pppm 0.0001 #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # end of definition of "SPCE" water molecule type system.lt000066400000000000000000000015171505070741300417210ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPCE+methane/moltemplate_filesimport "spce_oplsaa2008.lt" # <- defines the "SPCE" (water) molecule type. import "methane.lt" # <- defines the "Methane" molecule type (uses OPLSAA) # Periodic boundary conditions: write_once("Data Boundary") { 0.0 41.50 xlo xhi 0.0 41.50 ylo yhi 0.0 41.50 zlo zhi } # The next command generates a (rather dense) cubic lattice with # spacing 3.45 Angstroms. (The pressure must be equilibrated later.) waters = new SPCE [12].move(0.00, 0.00, 3.45) [12].move(0.00, 3.45, 0.00) [12].move(3.45, 0.00, 0.00) # Now add methane molecules: methanes = new Methane [4].move(0, 0, 10.35) [4].move(0, 10.35, 0) [4].move(10.35, 0, 0) # Move the methane molecules slightly to reduce overlap with the water methanes[*][*][*].move(1.725, 1.725, 1.725) run.in.npt000066400000000000000000000032401505070741300362560ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPCE+methane# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters include "system.in.charges" # load the charge of each atom # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- thermo 50 minimize 1.0e-4 1.0e-6 100000 400000 # Optional: write the coordinates after minimization write_data "system_after_min.data" # -- simulation protocol -- timestep 1.0 dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz # COMMENTING OUT SHAKE/RATTLE CONSTRAINTS DURING PRESSURE EQUILIBRATION # (Pressure and SHAKE/RATTLE are currently not working well together (2024/11). # Once the pressure has equilibrated, we will turn them on. See "run.in.nvt") #include "system.in.constraints" # apply constraints (after minimization but # # before fixes that effect the box size) # Turn on the barostat and thermostat fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 thermo 100 run 100000 write_data "system_after_npt.data" run.in.nvt000066400000000000000000000031631505070741300362700ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPCE+methane# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters include "system.in.charges" # load the charge of each atom # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 2.0 thermo 100 dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 include "system.in.constraints" # apply constraints (after minimization # and after all integration fixes) #thermo_modify flush yes run 500000 write_data "system_after_nvt.data" waterSPC_using_OPLSAA/000077500000000000000000000000001505070741300350455ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008README.txt000066400000000000000000000017271505070741300365520ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPC_using_OPLSAAThe purpose of this example is to test the density of water constructed using the OPLSAA force-field. (I think this is SPC water, not SPCE) I just wanted some kind of sanity check to make sure we are converting the OPLSAA parameters into moltemplate/LAMMPS format correctly. The "TEST_density_estimate.txt" contains the results of that test. -------- Instructions: --------- More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. step 1) README_setup.sh step 2) README_run.sh ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type (...according to a lookup table located at the beginning of the "oplsaa2008.lt" file). (Note: Any atomic charges listed in the "Data Atoms" section will be ignored.) **These charges can be overridden.** See the "README.md" file located in the parent directory for instructions explaining how to customize atomic charge. README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300431740ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPC_using_OPLSAA # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) README_run.sh000077500000000000000000000014261505070741300372300ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPC_using_OPLSAA# --- Running LAMMPS --- # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000020561505070741300375640ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPC_using_OPLSAA # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # Optional: # To check for missing angle,dihedral params run moltemplate this way instead: # moltemplate.sh -checkff system.lt # This will generate various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh README_visualize.txt000066400000000000000000000055311505070741300406420ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPC_using_OPLSAA ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) TEST_density_estimate.txt000066400000000000000000000012521505070741300420170ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPC_using_OPLSAAThis system contains 1728 water molecules (This is SPC water I think.) Then I ran a short simulation for 170000 timesteps at 300Kelvin and 1 atm. (that's when it crashed. I'll worry about why later...) Anyway, the average volume was 52149.8 (in Angstroms^3) (for the last 80000 timesteps, after it had equilibrated) Given that the mass of water is 18.0154 grams per mole, I'm getting this value for the density: density = (1728*18.0154/6.02214129e23) / (52149.8*1e-30*1e6) = 0.991 (in grams per mL) I'm only looking for gross errors in the OPLSAA force-field. So I'm satisfied with a 1% error. But I realize this is not a particularly rigorous test. Andrew 2014-5-21 moltemplate_files/000077500000000000000000000000001505070741300405525ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPC_using_OPLSAAspc.lt000066400000000000000000000050431505070741300417020ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPC_using_OPLSAA/moltemplate_files# file "spc.lt" # # H1 H2 # \ / # O import "oplsaa2008.lt" SPC inherits OPLSAA { # Atom types from "oplsaa2008.lt_generator/oplsaa_subset.prm" # @atom:76 <--> OW "SPC Water O" # @atom:77 <--> HW "SPC Water H" write("Data Atoms") { $atom:O $mol:. @atom:76 -0.8200 0.0000000 0.0000 0.000000 $atom:H1 $mol:. @atom:77 0.4100 0.8164904 0.0000 0.577359 $atom:H2 $mol:. @atom:77 0.4100 -0.8164904 0.0000 0.577359 } write("Data Bond List") { $bond:OH1 $atom:O $atom:H1 $bond:OH2 $atom:O $atom:H2 } } # end of definition of "SPC" water molecule type ###################### old version (SPCE) ###################### # #SPCE { # # write("Data Atoms") { # $atom:O $mol:. @atom:O -0.8476 0.0000000 0.0000 0.000000 # $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.0000 0.577359 # $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.0000 0.577359 # } # # write_once("Data Masses") { # @atom:O 15.9994 # @atom:H 1.008 # } # # write("Data Bonds") { # $bond:OH1 @bond:OH $atom:O $atom:H1 # $bond:OH2 @bond:OH $atom:O $atom:H2 # } # # write("Data Angles") { # $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 # } # # write_once("In Settings") { # bond_coeff @bond:OH harmonic 1000.0 1.0 # angle_coeff @angle:HOH harmonic 1000.0 109.47 # pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 # pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 2.058 # # Note: Since we are using RATTLE constraints, the bond and angle strength # # parameters ("600.0", "75.0") do not matter. But the equilibrium bond # # length ("1.0") and equilibrium angle ("109.47") does matter. LAMMPS # # obtains these numbers from the bond_coeff and angle_coeff commands above. # } # # write_once("In Constraints") { # group spce type @atom:O @atom:H # fix fRattleSPCE spce rattle 0.0001 10 100 b @bond:OH a @angle:HOH # # Remember to put this command in your LAMMPS input script: # # include system.in.constraints # # ...AFTER minimization and after all integration fixes. # } # # write_once("In Init") { # # -- Default styles (for solo "SPCE" water) -- # units real # atom_style full # # (Hybrid force fields were not necessary but are used for portability.) # pair_style hybrid lj/cut/coul/long 10.0 # bond_style hybrid harmonic # angle_style hybrid harmonic # kspace_style pppm 0.0001 # pair_modify shift yes # } # #} SPCE ################################################################### system.lt000066400000000000000000000007471505070741300424470ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPC_using_OPLSAA/moltemplate_filesimport "spc.lt" # <- defines the "SPC" (water) molecule type (uses OPLSAA) # Periodic boundary conditions: write_once("Data Boundary") { 0.0 41.40 xlo xhi 0.0 41.40 ylo yhi 0.0 41.40 zlo zhi } # The next command generates a (rather dense) cubic lattice with # spacing 3.45 Angstroms. (The pressure must be equilibrated later.) waters = new SPC [12].move(0.00, 0.00, 3.45) [12].move(0.00, 3.45, 0.00) [12].move(3.45, 0.00, 0.00) run.in.npt000066400000000000000000000023551505070741300370060ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPC_using_OPLSAA# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters include "system.in.charges" # load the charge of each atom # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- thermo 50 minimize 1.0e-4 1.0e-6 100000 400000 # Optional: write the coordinates after minimization write_data "system_after_min.data" # -- simulation protocol -- timestep 1.0 dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 thermo 100 run 500000 write_data "system_after_npt.data" run.in.nvt000066400000000000000000000030051505070741300370050ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterSPC_using_OPLSAA# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters include "system.in.charges" # load the charge of each atom # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 thermo 100 dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 #thermo_modify flush yes run 50000 write_data system_after_nvt.data waterTIP5P+ethanol/000077500000000000000000000000001505070741300344435ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008README.md000066400000000000000000000045231505070741300357260ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterTIP5P+ethanolTIP5P water, ethanol mixture ==================== This example of a mixture of rigid TIP5P water with an ordinary (flexible) molecule (ethanol) was contributed by Cheng Chen (Queen Mary University) on 2018-8-02. The ethanol molecules use the OPLSAA force-field, but the water molecules do not. The water molecules were initially arranged in a rectangular lattice. The ethanol molecules were also arranged in a lattice, and were shifted to avoid overlap with the water molecules. *(Alternatively, you can create a single lattice and specify the number of water and ethanol molecules you want in it using moltemplate's "new random([],[])" command, which is explained in [the manual](https://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.9.1). This gives you more control over the concentration of each ingredient. You can also use PACKMOL to create random mixtures of molecules.)* The "fix rigid" command (or "fix rigid/nph/small") was used to integrate the equations of motion for the TIP5P molecule. A combination of "fix nve" and "fix langevin" was used to integrate the equations of motion for the flexible ethanol molecule. However there are multiple other ways to run these kinds of simulations. A combination of "fix rigid/npt/small" and "fix nvt" might also work (without "fix langevin"). For a discussion of alternative ways to simulate mixtures of flexible and rigid molecules, see the [run.in.npt](run.in.npt) file. ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional.) ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2008.lt"](../../../moltemplate/force_fields/oplsaa2008.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300425720ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterTIP5P+ethanol # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) README_run.sh000077500000000000000000000015471505070741300366320ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterTIP5P+ethanol# --- Running LAMMPS --- # -- Prerequisites: -- # The 2 files "run.in.min", and "run.in.npt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min # minimization lmp_mpi -i run.in.npt # simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.min #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000014301505070741300371550ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterTIP5P+ethanol# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh -atomstyle full system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055711505070741300402440ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterTIP5P+ethanol ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.05 0.14 -0.05} pbc box -shiftcenterrel {-0.05 0.14 -0.05} -width 0.5 -style tubes Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) WARNING.txt000066400000000000000000000015641505070741300363170ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterTIP5P+ethanolThe protocols used to equilibrate pressure and temperature in "run.in.npt" as well as "run.in.nvt" have not been carefully tested. You will have to run a short simulation to confirm that the system has the correct energy and volume for a system under these conditions. (It might help to create a version of TIP5P water with very stiff springs which does not rely on "fix rigid" which can be simulated together with ethanol using a suitably small timestep. I apologize that we have not done this step for you already.) Also: These protocols have also not been tested for efficiency. Specifically, the flexible ethanol and rigid TIP5P molecules may diffuse at vastly different rates due to the fact that different computer code is used to integrate their equations of motion. Please send corrections or suggestions to jewett.aij -at- gmail dot com (and/or submit a pull-request). moltemplate_files/000077500000000000000000000000001505070741300401505ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterTIP5P+ethanolethanol.lt000066400000000000000000000035651505070741300421540ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterTIP5P+ethanol/moltemplate_filesimport "oplsaa2008.lt" # OPLSAA atom types and force field parameters # Atom type numbers are from the "oplsaa2008.lt" file # (located in moltemplate/force_fields/) Excerpt: # # @atom:80 charge -0.18 mass 12.011 # "Alkane CH3-" # @atom:85 charge 0.06 mass 1.008 # "Alkane H-C" # @atom:96 charge -0.683 mass 15.999 # "Alcohol -OH" # @atom:97 charge 0.418 mass 1.008 # "Alcohol -OH" # @atom:99 charge 0.145 mass 12.011 # "Alcohol CH3OH & RCH2OH" # @atom:118 charge 0.06 mass 1.008 # "Diol & Triol H-COH" Ethanol inherits OPLSAA { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:o $mol:. @atom:96 0.0 1.2322305822 -0.2731895077 -0.1276123902 $atom:h $mol:. @atom:97 0.0 1.2473876659 -0.8998737590 0.6150681570 $atom:c1 $mol:. @atom:99 0.0 0.0849758188 0.5590385475 0.0510545434 $atom:h11 $mol:. @atom:118 0.0 0.1506137362 1.1200249874 0.9943015309 $atom:h12 $mol:. @atom:118 0.0 0.1316093068 1.2841805400 -0.7645223601 $atom:c2 $mol:. @atom:80 0.0 -1.2129704155 -0.2295285634 -0.0097156258 $atom:h21 $mol:. @atom:85 0.0 -1.2655910941 -0.9539857247 0.8097953440 $atom:h22 $mol:. @atom:85 0.0 -1.2737541560 -0.7748626513 -0.9540587845 $atom:h23 $mol:. @atom:85 0.0 -2.0801425360 0.4329727646 0.0722817289 } # Charges will be assigned by OPLSAA, so we can leave them 0.0 here. # # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. # The "." simply means this molecule is not a part of a larger molecule.) write('Data Bond List') { $bond:oh $atom:o $atom:h $bond:c1hO $atom:c1 $atom:o $bond:c1h11 $atom:c1 $atom:h11 $bond:c1h12 $atom:c1 $atom:h12 $bond:c1c2 $atom:c1 $atom:c2 $bond:c2h21 $atom:c2 $atom:h21 $bond:c2h22 $atom:c2 $atom:h22 $bond:c2h23 $atom:c2 $atom:h23 } } # Ethanol system.lt000066400000000000000000000012601505070741300420340ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterTIP5P+ethanol/moltemplate_filesimport "tip5p_oplsaa2008.lt" # <-defines the "TIP5P" (water) molecule type import "ethanol.lt" # <-defines the "Ethanol" molecule type waters = new TIP5P [8].move(0.00, 0.00, 3.45) [8].move(0.00, 3.45, 0.00) [8].move(3.45, 0.00, 0.00) ethanols = new Ethanol [4].move(0.0, 0.0, 6.9) [4].move(0.0, 6.9, 0.0) [4].move(6.9, 0.0, 0.0) # move the methanol molecules slightly to avoid overlap with the water molecules ethanols[*][*][*].move(1.725, 1.725, 1.725) # Periodic boundary conditions: write_once("Data Boundary") { 0.0 27.6 xlo xhi 0.0 27.6 ylo yhi 0.0 27.6 zlo zhi } run.in.min000066400000000000000000000021631505070741300363630ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterTIP5P+ethanol# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details.) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- files containing trajectory data and other information -- thermo_style custom step temp pe etotal epair ebond eangle edihed thermo_modify norm yes thermo 100 dump 1 all custom 1000 traj_min.lammpstrj id mol type x y z ix iy iz # -- minimization protocol -- timestep 0.05 group gRigid union gH2O gH2O group gFlexible subtract all gRigid fix fxRigid gH2O rigid/nve/small molecule fix fxFlexible gFlexible nve/limit 0.0001 fix fxLanvegin all langevin 298 0 10.0 48279 run 10000 write_data system_after_min.data run.in.npt000066400000000000000000000110331505070741300363750ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterTIP5P+ethanol# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details.) # # 2) You must then run the minimization simulation beforehand using: # lmp_mpi -i run.in.min (assuming "lmp_mpi" is your lammps binary's name) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- #read_data system.data <-commenting out. use minimized conformation instead read_data system_after_min.data # ------------------------------- Settings Section -------------------------- include system.in.settings #(define force fields and constraints) # ------------------------------- Run Section ------------------------------- # -- files containing trajectory data and other information -- thermo_style custom step temp pe ke etotal press vol epair ebond eangle edihed thermo_modify norm yes thermo 100 dump 1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz # -- simulation protocol -- velocity all create 298.0 12345 # choose the starting velocities randomly timestep 1.0 group gRigid union gH2O gH2O group gFlexible subtract all gRigid # Give each atom a random initial velocity consistent with a system at 298K. velocity all create 298.0 12345 fix fxRigid gH2O rigid/nph/small molecule iso 1 1 1000 fix fxFlexible gFlexible nve fix fxLanvegin all langevin 298 298 10000.0 48279 run 100000 write_data system_after_npt.data # NOTE: # The following alternate protocol seems to agree with the protocol used above: # (but this observation was based on an extremely short simulation) # # fix fxRigid gH2O rigid/npt/small molecule temp 298 298 100 iso 1 1 1000 # fix fxFlexible gFlexible nvt temp 298 298 100.0 # # ~=297, ~=0.45, ~=0, ~=21900 (based on 10000 steps) # # # # # AVOID THESE PROTOCOLS FOR SIMULATIONS CONTAINING RIGID & FLEXIBLE MOLECULES: # 1) # fix fxRigid gH2O rigid/nvt/small molecule temp 298 298 100 # fix fxFlexible gFlexible npt temp 298 298 100.0 iso 1 1 1000 # (System behaves as if being compressed) # ~=295, ~=0.46, ~=10000, ~=16500 (based on 10000steps)# 2) # fix fxRigid gH2O rigid/nve/small molecule # fix fxFlexible gFlexible nph iso 1 1 1000 # fix fxLanvegin all langevin 298 298 5000.0 48279 # (System behaves as if compressed. Temperature is elevated) # ~=315, ~=0.48, ~=11000, ~=17000 (based on 10000steps) # 3) # fix fxRigid gH2O rigid/npt/small molecule temp 298 298 100 iso 1 1 1000 # fix fxFlexible gFlexible nve # (System behaves as it would at a lower temperature) # ~=241, ~=0.36, ~=0, ~=20800 (based on 10000steps) # 4) # fix fxRigid gH2O rigid/nve/small molecule langevin 298 298 5000.0 48279 # fix fxFlexible gFlexible nph iso 1 1 1000 # fix fxLanvegin gFlexible langevin 298 298 5000.0 48279 # (System behaves as if compressed. Temperature is elevated) # ~=315, ~=0.48, ~=10000, ~=17000 (based on 10000steps) # 5) # fix fxRigid gH2O rigid/nph/small molecule iso 1 1 1000 # fix fxFlexible gFlexible nvt temp 298 298 100.0 # (system behaves as it would at a higher temperature) # ~=355, ~=55, ~=0, ~=30000 (based on 10000 steps) # # # # # EXCERPT from "https://lammps.sandia.gov/doc/fix_rigid.html" # "If you with to perform NPT or NPH dynamics (barostatting), you cannot # use both fix npt and the NPT or NPH rigid styles. This is because there # can be one fix which monitors the global pressure and changes the # simulation box dimensions. So you have 3 choices: # # Use one of the 4 NPT or NPH styles for the rigid bodies. Use the dilate all # option so that it will dilate the positions of the non-rigid particles as well # # Use fix nvt (or any other thermostat) for the non-rigid particles. # Use fix npt for the group of non-rigid particles. Use the dilate all option # so that it will dilate the center-of-mass positions of the rigid bodies as # well. Use one of the 4 NVE or 2 NVT rigid styles for the rigid bodies. # # Use fix press/berendsen to compute the pressure and change the box dimensions. # Use one of the 4 NVE or 2 NVT rigid styles for the rigid bodies. Use fix nvt # (or any other thermostat) for the non-rigid particles. # # In all case, the rigid bodies and non-rigid particles both contribute to # the global pressure and the box is scaled the same by any of the # barostatting fixes." run.in.nvt000066400000000000000000000033571505070741300364150ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSAA_2008/waterTIP5P+ethanol# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details.) # # 2) You must then run the minimization simulation beforehand using: # lmp_mpi -i run.in.min (assuming "lmp_mpi" is your lammps binary's name) # # 3) You must then run the pressure equilibration simulation beforehand using: # lmp_mpi -i run.in.npt (assuming "lmp_mpi" is your lammps binary's name) # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- #read_data system.data <-commenting out #read_data system_after_min.data <-commenting out read_data system_after_npt.data # ------------------------------- Settings Section -------------------------- include system.in.settings #(define force fields and constraints) # ------------------------------- Run Section ------------------------------- # -- files containing trajectory data and other information -- thermo_style custom step temp pe etotal press vol epair ebond eangle edihed thermo_modify norm yes thermo 100 dump 1 all custom 100 traj_nvt.lammpstrj id mol type x y z ix iy iz # -- simulation protocol -- velocity all create 298.0 12345 # choose the starting velocities randomly timestep 1.0 group gRigid union gH2O gH2O group gFlexible subtract all gRigid fix fxRigid gH2O rigid/nve/small molecule fix fxFlexible gFlexible nve fix fxLanvegin all langevin 298 298 10000.0 48279 # (Note: fix nvt probably works too, instead of fix nve + fix langevin) run 1000000 write_data system_after_npt.data force_field_OPLSUA_united_atom_2008/000077500000000000000000000000001505070741300335255ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examplesREADME.md000066400000000000000000000034261505070741300350110ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSUA_united_atom_2008This directory contains some examples of all-atom simulations using the OPLSUA force field. *Note:* Confusingly, the parameters and atom type definitions for the OPLSUA force-field are contained in the [oplsaa2008.lt](../../../moltemplate/force_fields/oplsaa2008.lt) file. The first 56 atom types defined in that file (specifically *@atom:1*...*@atom:56*) correspond to OPLSUA united-atom particles. To use the OPLSUA force field, select atoms for your molecule entirely from that list. ### WARNING This software is experimental and the force-fields and equilbration protocols have not been tested carefully by me. There is no gaurantee that simulations prepared using moltemplate will reproduce the behavior of other MD codes. If you notice a problem with these examples, please report it. Peer-review is the only way to improve this software (or any software). (jewett.aij @ gmail.com) ### Improper angles The style of improper interaction used by OPLS force fields depends on an angle which depends on the order of the atoms surrounding the central atom. When multiple atoms have the same type, this creates ambiguity in atom order. Since there is no guarantee that moltemplate will choose the same atom order as other molecule builders (such as VMD), this can lead to small unavoidable discrepancies in energies and forces computed by LAMMPS and NAMD. But their effect should be neglegible. *(Please let us know if this is not the case.)* ### Bloated lammps input scripts By default, LAMMPS input scripts prepared using moltemplate contain the entire contents of the OPLS force-field, even when simulating small systems with just a few atom types. This is harmless, but if you want to get rid of this extra information, follow the instructions in the "README_remove_irrelevant_info.sh" files. propane/000077500000000000000000000000001505070741300351715ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSUA_united_atom_2008README.txt000066400000000000000000000012151505070741300366660ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSUA_united_atom_2008/propaneThis example was contributed by Yue Chun Chiu (Chinese University of Hong Kong) (Thanks!) This is a simulation of propane using the OPLSUA force-field. (It uses the OPLSUA force field even though the file names begin with "oplsaa") IMPORTANT: This is NOT an all-atom simulation. OPLSUA is a united-atom force-field. Hydrogen atoms are not represented explicitly. The force-field has been adjusted accordingly. -------- Instructions: --------- More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. step 1) README_setup.sh step 2) README_run.sh README_remove_irrelevant_info.sh000077500000000000000000000006721505070741300433150ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSUA_united_atom_2008/propane # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA or OPLSUA which you are not # using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) README_run.sh000077500000000000000000000027141505070741300373550ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSUA_united_atom_2008/propane# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # minimization and simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000033711505070741300377110ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSUA_united_atom_2008/propane# Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt ######################### WEIRD LAMMPS QUIRK:############################### # The default pair_style used with the OPLSAA forcefield requires that SOME # atoms have non-zero charge. Unfortunately, in this example none of them do. # (This does not happen very often.) # Since you don't need long-range coulombics in this example, LAMMPS will # print out an error message and tell you to use a more efficient pair_style. # To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the # shell: echo "pair_style lj/cut 10.0" >> system.in.init sed 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings > system.in.settings_ sed 's/kspace_style/#kspace_style/g' system.in.init > system.in.init_ mv system.in.settings_ system.in.settings mv system.in.init_ system.in.init # This will override the pair_style and pair_coeff commands in the # system.in.init and system.in.settings files (created by moltemplate): # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh README_visualize.txt000066400000000000000000000055311505070741300407660ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSUA_united_atom_2008/propane ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate_files/000077500000000000000000000000001505070741300406765ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSUA_united_atom_2008/propanepropane.lt000066400000000000000000000020161505070741300427020ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSUA_united_atom_2008/propane/moltemplate_filesimport "oplsaa2008.lt" Propane inherits OPLSAA { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:CH3a $mol:. @atom:10 0.0 -0.748 -0.015 0.024 $atom:CH2 $mol:. @atom:13 0.0 0.558 0.420 -0.278 $atom:CH3b $mol:. @atom:10 0.0 0.716 1.404 0.137 } write('Data Bond List') { $bond:CC1 $atom:CH3a $atom:CH2 $bond:CC2 $atom:CH2 $atom:CH3b } # These atom types are defined in the "oplsaa2008.lt" file (usually located # in the "force_fields" subdirectory of the moltemplate distribution). # @atom:10 "N-Alkane CH3- (UA)" # @atom:13 "Alkanes -CH2- (UA)" # # NOTE: UA means united atom (no explicit hydrogens). # The first 56 atoms in the "oplsaa2008.lt" file are united atoms # # NOTE: Charges will be assigned by OPLSAA, so we leave them 0.0 here. # # (The "." in "$mol:." refers to this molecule-object's molecule-ID number. # The "." simply means this molecule is not a part of a larger molecule.) } system.lt000066400000000000000000000022171505070741300425650ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSUA_united_atom_2008/propane/moltemplate_filesimport "propane.lt" # Periodic boundary conditions: write_once("Data Boundary") { 0.0 36.0 xlo xhi 0.0 36.0 ylo yhi 0.0 36.0 zlo zhi } # Now add methane molecules: propanes = new Propane [6].move(0, 0, 6) [6].move(0, 6, 0) [6].move(6, 0, 0) propanes[*][*][*].move(2.0, 2.0, 2.0) ######################### WEIRD LAMMPS QUIRK:############################### # The default pair_style used with the OPLSAA forcefield requires that SOME # atoms have non-zero charge. Unfortunately, in this example none of them do. # (This does not happen very often.) # Since you don't need long-range coulombics in this example, LAMMPS will # terminate with an error message and ask you to use a more efficient pair_style # To get around this AFTER RUNNING MOLTEMPLATE, run these commands in the shell # # echo "pair_style lj/cut 10.0" >> system.in.init # sed -i 's/lj\/cut\/coul\/long/lj\/cut/g' system.in.settings # sed -i 's/kspace_style/#kspace_style/g' system.in.init # # This will override the pair_style and pair_coeff commands in the # system.in.init and system.in.settings files (created by moltemplate): run.in.npt000066400000000000000000000024121505070741300371240ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSUA_united_atom_2008/propane# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" include "system.in.charges" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- thermo 500 thermo_style custom step temp etotal press vol minimize 6.0e-5 1.0e-6 500 400000 write_data system_after_min.data # -- simulation protocol -- reset_timestep 0 timestep 1.0 dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz element velocity all create 200.0 4928459 rot yes mom yes dist gaussian fix fxnpt all npt temp 200.0 200.0 100.0 iso 1.0 1.0 1000.0 neigh_modify delay 5 every 1 check yes run 100000 write_data system_after_npt.data run.in.nvt000066400000000000000000000023251505070741300371350ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/legacy_force_field_examples/force_field_OPLSUA_united_atom_2008/propane# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- #read_data "system.data" read_data "system_after_npt.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" include "system.in.charges" # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- reset_timestep 0 timestep 2.0 thermo 500 thermo_style custom step temp etotal press dump 1 all custom 2000 traj_nvt.lammpstrj id mol type x y z ix iy iz element type dump_modify 1 element "C" "C" velocity all create 200.0 4928459 rot yes mom yes dist gaussian fix fxnvt all nvt temp 200.0 200.0 100.0 neigh_modify delay 5 every 1 check yes run 1000000 write_data system_after_nvt.data moltemplate-2.22.4/examples/coarse_grained/000077500000000000000000000000001505070741300207115ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/000077500000000000000000000000001505070741300226565ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/000077500000000000000000000000001505070741300246505ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/000077500000000000000000000000001505070741300264105ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/000077500000000000000000000000001505070741300312245ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/README.md000066400000000000000000000013761505070741300325120ustar00rootroot000000000000003bp2p DNA model =============== The moltemplate examples in this directory all use the "3bp2p" model (3 base-pairs per 2 beads) which has an explicit double-helical shape. This coarse-graind DNA model has been [parameterized](simple_dna_example/moltemplate_files/deriving_force_field_parameters) and [tested](simple_dna_example#features). It should be noted that there are much simpler coarse-graind DNA models available with similar mechanical properties. ### Prerequisites LAMMPS must be compiled with the "MOLECULE" AND "EXTRA-MOLECULE" packages enabled. If LAMMPS generates the following error: "dihedral_style spherical: Unknown dihedral style", then you must follow [these instructions](https://docs.lammps.org/Build_package.html), and recompile LAMMPS. confined_viral_DNA/000077500000000000000000000000001505070741300346115ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particlesREADME.md000066400000000000000000000164061505070741300360770ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNAconfined DNA example ========== ### Images **LAMMPS** ## Description This is an example demonstrating how to confine a polymer (eg. DNA) within an arbitrary shaped box (eg. the mature HIV viral capsid, shown in grey). Initially the polymer is confined to a rectangular box (shown enlarged above) which is small enough to fit within the desired container (the viral capsid). The final two images show the initial and final conformation of the DNA polymer (before and after simulated relaxation using LAMMPS). This example uses the ["3bp2p"](../simple_dna_example) coarse-grained DNA model. ## Overview #### Step1 Initially, the conformation of the polymer is created with [ndmansfield](https://github.com/jewettaij/ndmansfield) (a random self-avoiding-curve generator), and then smoothed with [interpolate_curve.py](../../../../../../../doc/doc_interpolate_curve.md), and then re-scaled so that the spacing between points along the curve matches the desired spacing between monomers in the polymer. (These commands can be entered into a terminal running BASH.) ```shell NMONOMERS=3058; # number of monomers B=0.996 # physical length per monomer Nx=11; Ny=11; Nz=11 # number of lattice sites # Generate a lattice polymer shape (integer coordinates) # Note: You can download the "ndmansfield" source code here: # https://github.com/jewettaij/ndmansfield ./ndmansfield -box $Nx $Ny $Nz -seed 0 -tstart 1 -tsave 1000000 -tstop 1000000 > curve_lattice.txt # Interpolate and rescale the coordinates: SCALE=`echo "($NMONOMERS*$B)/($Nx*$Ny*$Nz-1)" | bc -l` #physical curve length / #lattice sites interpolate_curve.py $NMONOMERS $SCALE < curve_lattice.txt > curve_smooth.txt ``` #### Step2 Then the [genpoly_lt.py](../../../../../../../doc/doc_genpoly_lt.md), tool is used to create a moltemplate file ("dna_polymer.lt") which defines a polymer which lies along the curve created in step 1 (see above). ```shell # Create a moltemplate file ("dna_polymer.lt") for a polymer with this shape genpoly_lt.py -helix 102.7797 \ -polymer-name 'DNAPolymer' \ -monomer-name 'DNAMonomer' \ -inherits 'DNAForceField' \ -header 'import "dna_monomer.lt"' \ -bond Backbone a a \ -bond Backbone b b \ -dihedral MajorGroove b b a a 0 1 1 2 \ -dihedral Torsion a a b b 1 0 0 1 \ -padding 20,20,20 \ < curve_smooth.txt > dna_polymer.lt ``` Finally moltemplate is invoked to create a LAMMPS data file and input script containing the polymer (as well as the box that it is contained within). ```shell moltemplate.sh system.lt ``` (Note: The "system.lt" file contains a link to "dna_polymer.lt".) For a detailed step-by-step explanation of this process (with an abundance of crufty comments), see these two files: ["STEP_1_generate_coords.sh"](STEP_1_generate_coords.sh) and ["STEP_2_generate_LAMMPS_files.sh"](STEP_2_generate_LAMMPS_files.sh). Some of the particles in the simulation form the walls of the container (the viral capsid shell). The are immobilized by excluding them from the group of atoms that is supplied to the integrator. (For details, see "run.in.min", and pay attention to the "group" and "fix nve/limit" commands.) ## Prerequisites LAMMPS must be compiled with the "MOLECULE" AND "EXTRA-MOLECULE" packages enabled. If you receive this error message (or something similar): "dihedral_style spherical: Unknown dihedral style", then you must follow [these instructions](https://docs.lammps.org/Build_package.html), and recompile LAMMPS. ## Details This example uses the "3bp2p" DNA model described [here](../simple_dna_example). The force field parameters were tuned to reproduce realistic geometry and mechanical properties of DNA, including a major/minor groove, helicity, length, persistence length, and torsional persistence length. ## Polymer Melts Note: In this example, there was only 1 polymer, but you can create a system with multiple polymers (of various lengths) confined in the same box by running the "genpoly_lt.py" script with the "-cuts" argument in step 2. This is a useful way to generate polymer melts. However if the polymers in your simulation are long, then their conformation is likely to be kinetically trapped due to entanglement. In that case, you must use one of the following methods below to relax the polymer to its equilibrium conformation. ## Warning: This is not a realistic model of DNA in the HIV virus ### Soft potentials needed to escape kinetic traps It is impossible to equilibrate a long confined polymer using this method. The duration of this simulation is insufficient for a polymer of this length to reach a realistic equilibrium conformation. In this example, the DNA is expected to have a liquid-crystal-like equilibrium conformation, with most of the DNA polymers aligned parallel to each other. But in this short simulation, the DNA remains bent and entangled with itself, In order to reach a plausible equilibrium conformation, it is necessary to allow the polymer to pass through itself. In LAMMPS the later can be done using any of the following pair styles: https://docs.lammps.org/pair_fep_soft.html https://docs.lammps.org/pair_table.html https://docs.lammps.org/pair_soft.html https://docs.lammps.org/pair_gauss.html http://moltemplate.org/lammps_code/pair_lj_charmm_coul_charmm_inter.html (Search for "soft-core". Note: This feature requires you to recompile LAMMPS.) ### This model of HIV DNA lacks proteins or RNA HIV is a retrovirus. During the process of infection, the RNA genome is converted into DNA in a process called reverse-transcription. During this time, some of the RNA will be degraded and will exit the virus. This process is believed to occur inside the conical-shaped capsid shell. (shown as grey spheres in the figure). Some RNA may remain after the process is finished. However RNA was not included in these simulations. In the real HIV virus, the mature capsid is filled with nucleocapsid and integrase proteins (among others) which are attracted to DNA and RNA. These proteins will dramatically affect the conformation of the DNA and RNA within the capsid, but they were also not included in this example. I realize this is a complicated example. Hopefully in spite of that, this example is useful. Andrew, 2020-12-30 README_visualize.txt000066400000000000000000000054431505070741300404100ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc box -shiftcenterrel {-0.5 -0.5 -0.5} pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) STEP_1_generate_coords.sh000077500000000000000000000155071505070741300413760ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA# This is a simulation of a polymer inside a container (a virus). # We need to generate file containing points distributed uniformly along # the length of a random curve. This curve should have the correct length # and contain a number of monomers which depends on the resolution of the # DNA polymer model we are using. # (Later we will use "genpoly_lt.py" to generate a polymer by placing # a monomer at every one of these points along the curve.) # # For simplicity, initially we confine the curve to a rectangular region # circumscribed within a sphere whose size approximately matches the virus size. # Step 1a) # Since we will be approximating the shape of the curve as a lattice polymer, # we first need to figure out how big to make the lattice. R=24.0 # Assume the container can be approximated by a sphere of this radius. NMONOMERS=3058 # The number of monomers in the polymer. (In this example # the polymer is a coarse-grained model of DNA. Each "monomer" # represents 3 base-pairs of DNA and has length 0.996nm.) B=0.996 # The physical distance between consecutive "monomers" along the chain # L = the physical length of the polymer = B * NMONOMERS. Calculate using awk: L=`awk -v n="$NMONOMERS" -v b="$B" 'BEGIN{print n*b}'` # Let us imagine an Nx*Ny*Nz lattice fitting inside the container. Let "delta" # refer to the physical separation between the points in this lattice. The # self-avoiding polymer must visit every site in this Nx*Ny*Nz lattice. The # length of the polymer, L (which is NMONOMERS*B), satisfies this constraint: # 1) delta * Nx * Ny * Nz = L = NMONOMERS*B # Suppose it is a cubical lattice (Nx=Ny=Nz) # 2) Suppose we want it to fit within the sphere of radius R. In that case: # --> R=delta*sqrt((Nx/2)**2+(Ny/2)**2+(Nz/2)**2) = delta * (Nx/2) * sqrt(3) # Solving for Nx and delta in terms of R and L yeilds: # --> delta = sqrt(R**3/L) * 2**(3/2) / (3)**(3/4) # --> Nx = ceil( (L / delta)**(1/3) ) # # In this case, this yields: # Nx=11 # Ny=11 # Nz=11 # More generally, we can use awk to calculate the formula above: Nx=`awk -v R="$R" -v L="$L" 'BEGIN{delta=sqrt(R^3.0/L)*2^(3.0/2)/(3)^(3.0/4); Nx=(L/delta)^(1.0/3); if (Nx != int(Nx)) Nx=int(Nx)+1; print Nx}'` Ny=$Nx Nz=$Ny # Step 1b) # Generate a random self-avoiding polymer in a lattice of size Nx * Ny * Nz. # If the "ndmansfield" program we need has not been downloaded and compiled yet, # do it now. if [ ! -f ndmansfield ]; then # Check the prerequisites: if [ ! -f ndmansfield ] && ! which git; then # If "ndmansfield" was not installed then we will need git to install it. # ("ndmansfield" is a random curve generator useful for polymer simulations) echo 'Error: You must install git before running this script.' >&2 exit 1 fi # Download the source code for "ndmansfield" git clone https://github.com/jewettaij/ndmansfield ndmansfield_src # Compile it cd ndmansfield_src/src/ source setup_gcc.sh make clean make # Optional: Move the "ndmansfield" binary to the place where it will be used. mv -f ndmansfield ../../ make clean cd ../../ fi # Step 1c) # Now run "ndmansfield" to generate a random compact self-avoiding curve if [ -z "$RANDOM_SEED" ]; then RANDOM_SEED=0 # If RANDOM_SEED was not defined, pick a default value fi ./ndmansfield -box $Nx $Ny $Nz -cyclic no -seed $RANDOM_SEED \ -tsave 1000000 -tstop 3000000 \ > ndmansfield_traj.raw # We just need to run the lattice simulation long enough to get a reasonably # random polymer conformation. (You can check if we ran it long enough # by watching the messages from ndmansfield sent to stderr. When it's random, # the number of bonds in each direction: x,y,z should be approximately equal, # especially for large lattices with Nx > 20. # The trajectory file created by ndmansfield is a 3-column ASCII file c # containing the coordinates of the polymer at different moments in "time". # Note: The number of lattice sites is Ntot = Nx*Ny*Nz # Each frame of this file has Ntot lines containing coordinates and 1 blank line # (separator). We want to extract the last frame of this trajectory using: Ntot=$(( Nx*Ny*Nz )) tail -n ${Ntot} ndmansfield_traj.raw > coords_lattice.raw # Step 1d) # Interpolate the coordinates to obtain a smoother curve. # Also rescale these coordinates (multiply them by a constant). What is that # constant? The physical length of the polymer should be NMONOMERS*B # Hence, the scaling factor should be (NMONOMERS*B)/(Nx*Ny*Nz) SCALE=`awk -v Nx="$Nx" -v Ny="$Ny" -v Nz="$Nz" -v L="$L" -v B="$B" 'BEGIN{print L/(Nx*Ny*Nz-1)}'` # Optional: Center the coordinates around the origin (0,0,0): recenter_coords.py 0 0 0 < coords_lattice.raw > coords_lattice_centered.raw # Then interpolate and rescale them: interpolate_curve.py $NMONOMERS $SCALE \ < coords_lattice_centered.raw \ > moltemplate_files/init_crds_polymer_backbone.raw # The final curve (moltemplate_files/init_crds_polymer_backbone.raw) # should contain one point at every location where each monomer should go. # Documentation for "interpolate_curve.py" can be found here: # https://github.com/jewettaij/moltemplate/blob/master/doc/doc_interpolate_curve.md # NOTE: This is an extremely small, tight lattice. This is not a realistic # conformation of DNA, but we can relax the shape of the DNA later. # discard temporary files: rm -f ndmansfield_traj.raw coords_lattice.raw coords_lattice_centered.raw # Step 1e) # This is a simulation of DNA inside a container. # The container is made from a collection of immobile particles through which # the polymer cannot pass (in this case, the capsid wall of a virus). # It is convenient to copy the coordinates of those immobile particles # into the same directory with the other moltemplate files. Later we will # create another file (in moltemplate format) describing those particles. cp capsid_locations.txt moltemplate_files/coords_wall.raw # Note: If you are simulating the behavior of a bulk polymer melt # (without a container), this step is not relevant to you. # Note: Estimate the final polymer density and spacing: # After the polymer is allowed to expand to fill up the full container # the distance between nearest-neighbor polymer strands should # a = sqrt(volume / (sin(pi/3)*L)) <-- assumes hexagonal packing # where L is the physical length of the polymer in nm, L=NMONOMERS*B # and volume is the volume of the container where it will be confined # (or the volume of the whole simulation box, if there is no container). # In this example, initially, the polymer is only occupying a # cube-shaped subvolume of the sphere (which itself is only occupying # a subvolume of the actual container). Consequently we expect the # initial density to be somewhat higher. STEP_2_generate_LAMMPS_files.sh000077500000000000000000000064161505070741300422600ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA# Generate the LAMMPS input script and data files necessary to run LAMMPS. cd moltemplate_files # Use the "genpoly_lt.py" to generate a moltemplate file (.LT file) # describing the polymer you want to simulate. You must specify the # name of the moltemplate object which will be used as the monomer subunit # in the final polymer (eg. "DNAMonomer"), as well as any bonds (or angles # or dihedrals) linking one monomer to the next monomer, as well as the # helical twist angle (if applicable). All of the details regarding # the behaviour of the polymer are contained in the "dnamonomer.lt" file # which defines the "DNAMonomer" object, as well as a link to the file # which defines "DNAForceField" (which DNAMonomer uses). For details, see: # https://github.com/jewettaij/moltemplate/blob/master/doc/doc_genpoly_lt.md genpoly_lt.py -helix 102.7797 \ -bond Backbone a a \ -bond Backbone b b \ -dihedral MajorGroove b b a a 0 1 1 2 \ -dihedral Torsion a a b b 1 0 0 1 \ -polymer-name 'DNAPolymer' \ -inherits 'DNAForceField' \ -monomer-name 'DNAMonomer.scale(1,0.8,0.8)' \ -header 'import "dna_monomer.lt"' \ -padding 20,20,20 \ < init_crds_polymer_backbone.raw > dna_polymer.lt # (Note: The "-helix" parameter represents the twist-per-monomer (Δφ) at the # start of the simulation. Example "genpoly_lt.py -helix 102.857 ...") # Now create the "wall". (The container in which the polymer resides.) # The shape of this wall is determined by the "coords_wall.raw" file. # For each line in the "coords_wall.raw" file, create a "WallBead" # and put it at that X,Y,Z location using the "new move" command. # Save all these commands in the "boundary.lt". Example contents: # import "wall_particle.lt" #(defines "WallParticle") # wall_particles[0] = new WallParticle.move(-9.04656, 37.9741, -9.94262) # wall_particles[1] = new WallParticle.move(3.20814, -21.8542, 20.1384) # wall_particles[2] = new WallParticle.move(22.1283, 15.6168, 16.7046) # wall_particles[3] = new WallParticle.move(17.4089, 11.6577, -21.1946) # : : : # (Awk provides an easy way to do make this file.) echo 'import "wall_particle.lt" #(defines "WallParticle")' > wall.lt awk '{print "wall_particles["(NR-1)"]=new WallParticle.move("$1","$2","$3")\n"}' < coords_wall.raw >> wall.lt # (Moltemplate will read this file and put WallParticles at these locations.) # Finally, run moltemplate (on "system.lt"). # ("system.lt" contains a reference to all the .LT files we created above.) moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data vmd_commands.tcl ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: Delete other temporary files: rm -f wall.lt coords_wall.raw dna_polymer.lt init_crds_polymer_backbone.raw cd ../ STEP_3_run_LAMMPS.sh000077500000000000000000000014071505070741300401040ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min # This just performs a minimization. # (You might want to run more simulations later using different protocols.) # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 8 lmp_mpi -i run.in.min # (assuming you have 8 processors available) capsid_locations.txt000066400000000000000000001026451505070741300407000ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA-9.04656 37.9741 -9.94262 3.20814 -21.8542 20.1384 22.1283 15.6168 16.7046 17.4089 11.6577 -21.1946 -13.0355 33.927 28.8483 -16.2412 -29.0086 -7.90278 5.23263 -34.379 14.4765 17.9064 -15.1309 18.418 20.7111 10.0044 -16.8564 12.6395 24.9351 -20.3808 22.248 9.48774 18.5518 13.5611 -9.64871 23.807 -11.811 -30.5809 5.00004 23.567 -0.521494 14.9584 5.14085 -27.0577 18.3026 -28.9412 20.8527 -10.7801 -10.6188 -0.676635 -27.9553 -13.4034 24.2477 -22.976 -17.8853 -11.568 12.4496 5.5372 13.06 36.8924 11.7386 35.4699 11.0846 -6.71722 36.1907 -14.1466 -28.6882 10.4043 -9.65743 -21.1259 -10.4787 8.07207 -1.75172 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3j3q_1vu4_A_biomt.pdb > NEW_FILE.pdb # It requires a PDB file for the capsid containing BIOMT records. # This will generate the "pdb_protein_center_locations.txt" file. # (I discarded the NEW_FILE.pdb file in this case. 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Es=*T_v㟔A{1 QZRBAQwa(E<"ڈYRe9EY<}#zc-hI3Fqa.;}}!DXΜ.]GHV %Lr~ $"r{ar2 NeB9PYSnJ'Q@FE\ A2㥐'`\E6aP<Bja},-9Wɷ([})_.AW4 !r#Q Ts|XnWrc"W)!1AQaq0@P`?,P~< k+yIM%mmLP">7l?w\ |`pV4!E/3xm񆂯CG-BJ=]z2wSa0*h.*& tD2so&v8HӼG eQ <2D7VC:Ɯ_"pZ Gh2}5AQqTK8Q+*hEL@6;u2t_p#xWifE4_f?*"~MBߗIYH|d4gYÐCofmѣJLK9q#o2(<=ȣv䭤2 j>z) )@s##,-%RIT 7#80aA W޲]Z4VI5X' {3xWQ#uxp(CE4pG ?XGԙ1 QȸΣ`TPpsK"{xMaBW+a^"G/RTHkR_>HS~nb@çqieҺZT5?M7qu"u.`ĄCgbzWXdFbv8&Ѝ=8=h*'dП0|qJ(X!PS9IJH85x6*I(]k,5ku\?uK%\5^S\` !V9y3n'Ɗ&/Q!>8ms/5DRlO.")>LN@88iD])p87=a9}آ Ospxp|_<CKƃ9q"ЛniQTv' hƇx ׮h|RmQ7R}'8 Fn^ ?MBrᯰDrاLfQQ&O'l]|/$ٷƦS`78NysńЎ. s6'G2;PAQe:nNxw@͸PaL> b`Ц/,qh !4+#c|q`GҜbTrm&:6vѾ|x(PEcfVSٮ55USֺˡ O)8t/Z3o9l@af:3/ o&,_8%AUmtuo.@X;Mx )\[ѬF )Hb x:[eq(UN 8ۼ!{͑g|wq[3LG1l93x'91{u9.F\ab>GP|)l6<&v !>znk禎CЈgT=e^.tPo*5цA*^4mN&Wx)}LG?8K/i1LVpc⸤`gc1pu}l;DfRx AR8Z_ 8Rz~L:Ô*zE@}.t*םu>楆A8g7 c[;MF,4=@iNc6xFӸg|}3J₼b!N(hSÚюCf=*OKw㼳( :a `a%Hr>svkU| fBk: ~jN#2yQt%$Ӝuz!mtBΉb]w_8$hz,NiBB_^8>n*TTD'8A;A\zR8W W!% $)oY `&m#ߗ/>L:ƀ5¢^Xi4! /Ru]k^P^LyTud]qZ7Os rQĄdOjh:ʇ3|]L2`@(G!3A+bF>lovQ@16юZ7XU s lxV.fI88b>G,40]דpL!_Q/:? w^pB image/svg+xml rightarrow.svg000066400000000000000000000036041505070741300407720ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA/images image/svg+xml moltemplate_files/000077500000000000000000000000001505070741300403165ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNAderiving_force_field_parameters/000077500000000000000000000000001505070741300466715ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA/moltemplate_filesderiving_force_field_parameters/README_STEP1_choose_initial_params.txt000066400000000000000000000061121505070741300557170ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA/moltemplate_filesTo generate a reduced-atom (a.k.a. "coarse-grained") model of DNA, we chose a subset of the atoms in real DNA where we would place coarse-grained beads. In particular, for this model, we chose to place coarse-grained beads at the locations of the C3' atoms in the backbones of real DNA, at EVERY THIRD BASE PAIR. Then we added bonds (and also angle and dihedral interactions) to these beads and chose their parameters (eg. spring stiffnesses) so that the resulting simulated polymer had the same structure (and behavior) of real DNA. To do this, the force-field parameters for the coarse grained DNA model were chosen to reproduce the geometry and shape heterogeneity found in structures of DNA found in the PDB database (at https://www.rcsb.org). It was not feasible (or advisable) to measure these distances and angles for every structure in the PDB database. Instead, a (hopefully) unbiased subset of PDB files containing DNA structures were selected using the procedure explained here: https://github.com/jewettaij/dlpdb/blob/master/examples/dna_example/README_STEP_1_prepare_pdb_files.sh --- UGLY DETAILS: --- Then these files were processed to discarding overhangs, end-caps, and molecules which were not DNA. (This process was semi-automated. The resulting PDB files were inspected visually and (occasionally) discarded.) (Then, the order of the bases in the PDB file was changed ("interleaved") so that the double-stranded DNA is treated as a single polymer (instead of 2 polymers), and the residue-ID/SeqNum numbers increase along the length of that (double stranded) polymer.) --------------------- Then the distrubution of distances and angles (between various combinations of atoms from different bases) was calculated using the procedure outlined here: https://github.com/jewettaij/dlpdb/blob/master/examples/dna_example/statistics_keeping_every_3rd_base_pair/calc_distances_angles.sh These distributions were fit to the normal distribution (by calculating the average and standard deviations of these measured quantities). An initial guess for the force-field parameters was made in order to reproduce the observed distribution of measured quantities. For example, it was assumed that the distribution between a given pair of bonded beades (eg. "r"), is given by a Boltzmann distribution: P(r) = A * exp(-0.5*k*(r-r0)^2 / (kB*T)) Matching these with the measured distribution of lengths from the PDB files yeilds: r0 = average distance between that pair of atoms in the pdb file, and k = kB*T / σ^2, where "σ" is the observed standard deviation, and "T" is the temperature of the simulation we plan to run. This was repeated for every bond type, (and angle type, and dihedral type) which existed in the coarse grained model. This crude approach provides a reasonable first guess for the force-field parameters, but it ignores the effects of constraints and other nearby atoms on these measured distances and angles. So we will have to refine these parameters later to compensate for these other effects. There is a picture of the resulting coarse-grained DNA model here: https://github.com/jewettaij/dlpdb deriving_force_field_parameters/README_STEP2_refinement.txt000066400000000000000000000070571505070741300535310ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA/moltemplate_files# The procedure described in README_STEP1 generates a crude initial guess # for the force-field parameters of the simulation a biomolecule. After # this guess, it is necessary to refine the choice of force field parameters. # We did this iteratively by running simulations, measuring the distances # and angles, adjusting the parameters, running more simulations, etc... # # At each iteration, a long simulation was run. # After each simulation the distances and angles between the corresponding # beads in the coarse grained model were measured (and modeled by a normal # distribution "θ0_sim", "σsim"). Then the force-field parameters were # adjusted (using the procedure described below), and the cycle was repeated. # The goal is to iterate until: # θ0_sim=θ0_target and σsim = σtarget (+/- some tolerance) ############### ITERATION PROCEDURE #################### # "θ0" represents the target average "θ" (angle) parameter # If the target θ0 is two degrees larger than the measured θ0 # (for example) then we increase the theta0 parameter by that amount. # Average angle and distance parameters corrected using: θ0_new = θ0_old + (θ0_target - θ0_sim) # The normal relationship between the Hooke's law constant # Utheta = (k/2)*(θ-θ0)^2 is: # k_param = kB*T/σ^2 # (Careful. LAMMPS uses this convention instead: K*(θ-θ0)^2) # If the fluctuations in theta that we measured in our latest # simulation were 10% larger (x1.10) larger than the target, # then we increase the k_param by the square of that ratio (1.10^2) k_new = k_old * (σsim/σtarget)^2 ############################################################################## # The procedure above works well for distances and angles, however we did not # follow for dihedral angles. While this procedure generates DNA with the # correct shape, it does not generate DNA with the correct mechanical properties # (ie. stiffness). Apparently, DNA is crystallized under conditions which # make it more straight than would be in liquid water under physiological # conditions. Consequently the DNA models generated this way are too stiff. # To deal with this, we chose dihedral angle stiffness parameters # (and angle stiffness parameters) which reproduced the measured # persistence length and torsional persistence length of double-stranded DNA. # (50nm and 111nm, respectively). This was usually done by hand, iteratively. # # If interested, you can follow the process of how this was done by reading # the "dna_forcefield_more_comments.lt" file (located in this directory). # Again, at each iteration a separate simulation was run (using force field # parameters derived from the previous iteration). This file contains those # force field parameters as well as the distances, angles, and persistence # lengths measured after each simulation. # # After 4 iterations, the resulting measured mechanical properties were: # | this model | experimenal | # ---------------------------------------------------------------------------- # persistence length: | 48.7101 nm | 50 nm | # torsional persistence length: | 109.9752 nm | 110 nm | # helical twist angle between monomers (3bp): | 102.7797 deg | see below | # -> helical twist angle between base-pairs: | 34.2599 deg | 34.3 deg | # distance along the axis between monomers (3bp):| 0.98293 nm | see below | # -> distance along the axis between base-pairs: | 0.32764 nm | 0.332 nm | ############################################################################## deriving_force_field_parameters/dna_forcefield_more_comments.lt000066400000000000000000000605711505070741300551160ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA/moltemplate_files# "DNAForceField" is a moltemplate object containing only force-field # information, atomic masses, and bond rules. # (Molecules are defined elsewhere and inherit the properties of DNAForceField.) DNAForceField { # Choosing the particle masses: write_once("Data Masses") { @atom:A 2553.29 @atom:B 2553.29 } # Why? Molecular motion at small length scales is Brownian (not ballistic). # Consequently, particle masses do not matter. We can choose the # them to be anything we like as long as the physical processes we are # interested in occur at zoomed-out timescales where the motion of each # particle appears random (diffusive, brownian). For convenience # all masses are chosen to insure that a timestep (Δt) of 1.0 is numerically # stable. This makes it much easier to combine radically different kinds # of coarse-grained molecules together in the same simulation later on. # For numerical stability, all oscillations in the simulation should not # occur faster than once every 12 timesteps. Let's define Nperiod=12. # The mass, m, is determined by assuming that the timestep width, Δt=1, and # sqrt(k_max/m) = 2π/(Nperiod*Δt) and solving for m # --> m = (k_max*(Nperiod**2)/((2*pi)**2)) # (For harmonic forces, k is the largest spring constant. More generally # k_max should be an upper bound for the second derivative of the energy with # respect to position, d^2U(r)/dr^2, which is accessible at this temperature. # This depends on the force-field you are using and the temperature. # In this case: I set k_max ≈ 650 kcal/mol / nm^2 (when temperature≈300K). # Here there are 2 types of particles in this DNA backbone: "A" and "B". # They correspond to the DNA backbone for the two opposite chains. I gave # them different atom type names to make it easy to distinguish them visually # Note: All masses are in units of Δt^2*(energy_units)/(distance_units^2) # Now choose the forces acting on these particles write_once("In Settings") { # Repulsion between the DNA is dominated by electrostatics # Each base-pair has a net charge of -2e (-e per nucleic acid) due # to the phosphate in the backbone. There's a nice picture here: #http://www.mit.edu/~kardar/teaching/projects/dna_packing_website/electro.html # COMMENTING OUT THE ORIGINAL MODEL: # All particles have charge. Each particle corresponds to 3 bases # qi=qj=3 # i j ke*qi*qj/eps_r cutoff #pair_coeff @atom:A @atom:A yukawa 3.7357167978727794 7.001 #pair_coeff @atom:B @atom:B yukawa 3.7357167978727794 7.001 # NEW MODEL: # To speed up simulation: Ignore all pairwise/nonbomded forces involving # B-strand particles. Merge all the charge onto the A strand # qi=qj=6 (A-strand) # i j ke*qi*qj/eps_r cutoff pair_coeff @atom:A @atom:A yukawa 14.94286719149112 7.001 # qi=qj=0 (B-strand reverse strand) pair_coeff @atom:B @atom:B yukawa 0.00000000000000 7.001 # where ke = 8.9875517873681764e09 J*m*C^-2 = 1/4*π*eps_0 # and qi = qj = -e = -1.6021766208e-19 C # and 1 J = (1/4184)*1kcal ("thermochemical calorie") # 1 kcal = 6.0221409e+23 kcal/mole # 1 J = 1.4393262e+20 kcal/mole # and eps_r ~= is the relative dielectric permitivity = 80.0 for water # and 1 m = 1.0e9 nm # In units of (kcal/mole)*nm*e^-2, ke*qi*qj/eps_r = 0.415079644208 # =8.9875517873681764e09*(6.0221409e+23/4184)*1e09*(1.6021766208e-19**2)/80 # HOWEVER, IN THIS POLYMER MODEL, EACH ATOM REPRESENTS 3 NUCLEIC ACIDS. # SO ITS CHARGE SHOULD BE -3e not -e. Hence ke*qi*qj/eps_r is 9 times larger # ke*qi*qj/eps_r = 3.7357167978727794 # (Double check: I should get something like 0.71*kB*T, since # kB*T = 0.001987207*300kcal/mole, and 0.71 is the Bjerrum length in water) #https://en.wikipedia.org/wiki/Coulomb's_law } write_once("In Settings") { # To increase the simulation speed, only calculate # interactions between atoms in one of the two strands: group gGhostStrand type @atom:B group gHardStrand type @atom:A neigh_modify exclude group gGhostStrand all } # Determining the force-field from statistics: # Bond spring-constants are estimated using the approximation for # the distribution of bond-distances for a 1-dimensional spring. # P(|x-x0|) = A * exp(-0.5*((x-x0)/σ)^2) # (Here "A" is a normalization constant which we ignore, # and "σ" is the standard-deviation of the spring-length, which we can # measure independently. One could do this by running an all-atom # simulation. However, here I measure the statistics for these distances # from the structures present in the PDB-database.) # # In a simulation at thermal equilibrium, this should satisfy the # Boltzmann distribution. For a spring in 1-dimension, this is: # # P(|x-x0|) = A * exp(-0.5*k*(x-x0)^2 / (kB*T)) # # where # k = the spring constant used in the simulation # kB*T = 1.0 in reduced units (units lj) # (kB = boltzmanns_constant=0.001987207 in units of(kcal/mole)*(Kelvin^-1)) # # Setting the two distributions equal to each-other implies k/kB*T = (1/σ)^2 # which gives us a very crude estimate for "k" used in the simulation: # # k = kB*T / σ^2 (Note: LAMMPS uses K instead of k, where K=k/2) # # I match the harmonic spring constants for angles and dihedrals the same way. # # (For a spring in 2-D, P(|r-r0|) = A*|r-r0| * exp(-0.5*k*|r-r0|^2 / (kB*T)) # in 3-D, P(|r-r0|) = A*|r-r0|^2*exp(-0.5*k*|r-r0|^2 / (kB*T)) # assuming there are no other constraints on the spring's motion and it can # rotate freely. I am inclined to ignore these prefactors of |r-r0| and # |r-r0|^2, because they typically do not effect the distribution very much. # (And, usually there are other bonds or forces which prevent the orientation # of the spring from changing much, relative to the rest of the molecule.) # 2-body (bonded) interactions: # # Ubond(r) = (k/2)*(r-0)^2 # however LAMMPS uses this formula instead: # = K * (r-0)^2 (K=k/2) # # http://lammps.sandia.gov/doc/bond_harmonic.html # # The corresponding command is: # # bond_coeff bondType bondstylename K r0 # write_once("In Settings") { # @bond:BasePair is the bondlength between particles # in opposite strands #---------- iteration 0 (initial guess) ----------- #ITER0: μ_PDB = 1.47854, σ_PDB = 0.0313502, # x0_iter0 = 1.47854, K_iter0 ≈ 0.5*kB*T/σ^2 = 303.28696 # Average distance between base pairs is 1.47854, σ=0.0313498,K≈0.5*kB*T/σ^2 # #bond_coeff @bond:BasePair harmonic 303.28696 1.47854 # #---------- iteration 1 (first correction) ----------- # Measure the average and std-dev from the previous simulation: # μ_sim_iter0 = 1.47808, σ_sim_iter0 = 0.0311033 #ITER1: x0_iter1 = x0_iter0 + (μ_PDB - μ_sim_iter0) = 1.4790 #ITER1: K_iter1 = K_iter0 * (σ_sim_iter0 / σ_PDB)^2 = 298.52861 # #bond_coeff @bond:BasePair harmonic 298.52861 1.4790 # #---------- iteration 2 (second correction) ----------- # TOO LAZY TO UPDATE THE BOND PARAMETERS (THEY BARELY CHANGE, ANYWAY) # HERE I AM USING THE SAME PARAMETERS FROM THE PREVIOUS ITERATION. # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: μ_sim_iter1 = , σ_sim_iter1 = # IGNORE: ITER2: x0_iter2 = x0_iter1 + (μ_PDB - μ_sim_iter1) = # IGNORE: ITER2: K_iter2 = K_iter1 * (σ_sim_iter1 / σ_PDB)^2 = # #bond_coeff @bond:BasePair harmonic 298.52861 1.4790 # #---------- iteration 3 (third correction) ----------- # TOO LAZY TO UPDATE THE BOND PARAMETERS (THEY BARELY CHANGE, ANYWAY) # HERE I AM USING THE SAME PARAMETERS FROM THE PREVIOUS ITERATION. # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: μ_sim_iter2 = , σ_sim_iter2 = # IGNORE: ITER3: x0_iter3 = x0_iter2 + (μ_PDB - μ_sim_iter2) = # IGNORE: ITER3: K_iter3 = K_iter2 * (σ_sim_iter2 / σ_PDB)^2 = # #bond_coeff @bond:BasePair harmonic 298.52861 1.4790 # #---------- iteration 4 (fourth correction) ----------- # Measure the average and std-dev from the previous simulation: # μ_sim_iter3 = 1.47585, σ_sim_iter3 = 0.0304349 #ITER4: x0_iter4 = x0_iter3 + (μ_PDB - μ_sim_iter3) = 1.48169 #ITER4: K_iter4 = K_iter3 * (σ_sim_iter3 / σ_PDB)^2 = 281.3514 bond_coeff @bond:BasePair harmonic 281.3514 1.48169 # @bond:Backbone is the bondlength between successive particles # belonging to the same strand. #---------- iteration 0 (initial guess) ----------- #ITER0: μ_PDB = 1.64388, σ_PDB = 0.0462906, # x0_iter0 = 1.64388, K_iter0 ≈ 0.5*kB*T/σ^2 = 139.10692 # #bond_coeff @bond:Backbone harmonic 139.10692 1.64103 # #---------- iteration 1 (first correction) ----------- # Measure the average and std-dev from the previous simulation: # μ_sim_iter0 = 1.64535, σ_sim_iter0 = 0.0462189 # ITER1: x0_iter1 = x0_iter0 + (μ_PDB - μ_sim_iter0) = 1.63671 # ITER1: K_iter1 = K_iter0 * (σ_sim_iter0 / σ_PDB)^2 = 138.6763 # #bond_coeff @bond:Backbone harmonic 138.6763 1.63671 # #---------- iteration 2 (second correction) ----------- # TOO LAZY TO UPDATE THE BOND PARAMETERS (THEY BARELY CHANGE, ANYWAY) # HERE I AM USING THE SAME PARAMETERS FROM THE PREVIOUS ITERATION. # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: μ_sim_iter1 = , σ_sim_iter1 = # IGNORE: ITER2: x0_iter2 = x0_iter1 + (μ_PDB - μ_sim_iter1) = # IGNORE: ITER2: K_iter2 = K_iter1 * (σ_sim_iter1 / σ_PDB)^2 = # #bond_coeff @bond:Backbone harmonic 138.6763 1.63671 # #---------- iteration 3 (third correction) ----------- # TOO LAZY TO UPDATE THE BOND PARAMETERS (THEY BARELY CHANGE, ANYWAY) # USING THE SAME PARAMETERS AS THE PREVIOUS ITERATION # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: μ_sim_iter2 = , σ_sim_iter2 = # IGNORE: ITER3: x0_iter3 = x0_iter2 + (μ_PDB - μ_sim_iter2) = # IGNORE: ITER3: K_iter3 = K_iter2 * (σ_sim_iter2 / σ_PDB)^2 = # #bond_coeff @bond:Backbone harmonic 138.6763 1.63671 # #---------- iteration 4 (fourth correction) ----------- # Measure the average and std-dev from the previous simulation: # μ_sim_iter3 = 1.64256, σ_sim_iter3 = 0.0453809 #ITER4: x0_iter4 = x0_iter3 + (μ_PDB - μ_sim_iter3) = 1.63803 #ITER4: K_iter4 = K_iter3 * (σ_sim_iter3 / σ_PDB)^2 = 133.2793 bond_coeff @bond:Backbone harmonic 133.2793 1.63803 } # 3-body angular interactions are USUALLY handled in LAMMPS by adding # lines to the "Data Angles" section, and defining an angle_coeff. # However in this particular implementation, we are using # "dihedral_style spherical" which couples the 3-body interactions # AND the 4-body torsion angle interactions together in the same interaction. # For "dihedral_style spherical", the forumula for the energy used depends on # both the 3-body bond angles (θ1, θ2) and the torsion angle (φ). # # __@------------------>@ # /| / \ `\ # / θ1 θ2_ .`\ # / <-' `--->`\ # / . `\ # / . `\ # / . `\_ # / . φ _@ # / . _/| # @ .-' # # The general formula for the energy is an expansion. First I'll show the # general formula, and then, later I'll show the specific formula we want. # # General formula below: # E(φ,θ1,θ2) = # \sum_{i=1}^N C_i * Φ_i(φ) * Θ_{1i}(θ1) * Θ_{2i}(θ2) # Where: # Φ_{i}(φ) = u_i - \mathrm{cos}((φ - a_i)*K_i) \\ # Θ_{1i}(θ1) = v_i - \mathrm{cos}((θ1 - b_i)*L_i) \\ # Θ_{2i}(θ2) = w_i - \mathrm{cos}((θ2 - c_i)*M_i) # # In general, the LAMMPS command is: # # dihedral_coeff @dihedral:TYPE_NAME spherical n & # C_1 K_1 a_1 u_1 L_1 b_1 v_1 M_1 c_1 w_1 & # C_2 K_2 a_2 u_2 L_2 b_2 v_2 M_2 c_2 w_2 & # : : : : : : : : : : # C_n K_n a_n u_n L_n b_n v_n M_n c_n w_n & # # However, in this model, we use the simpler equation with only 3 terms: # # E(φ,θ1,θ2) = # C1*(1-cos(θ1-θ10)) + # C2*(1-cos(θ2-θ20)) + # C3*(1-cos(φ-φ0)) * sin(θ1-θ10) * sin(θ2-θ20) # # The last term (which depends on the torsion-angle, φ) is multiplied by # sin(θ1) * sin(θ2) in order to avoid the singularity which would # otherwise occur as either θ1 or θ2 approaches 0 or 180 degrees. # # And consequently, the lammps command we should use has the following form: # # dihedral_coeff @dihedral:TYPE_NAME spherical 3 & # C1 0 0 0 1 θ10 0 0 0 0 & # C2 0 0 0 0 0 0 1 θ20 0 & # C3 1 φ0 1 1 90.0 0 1 90.0 0 write_once("In Settings") { # @dihedral:MajorGroove # # The @dihedral:MajorGroove interaction (defined below) essentially controls # how easy it is to bend the DNA perpendicular to its axis, which determines # its persistence length. For this dihedral interaction, we don't need # add 3-body angle terms, since these are handled by @dihedral:Torsion. # # In contrast, the @dihedral:Torsion interaction essentially # controls the helical pitch and torsional-persistence-length. # #---------- Iteration_0 (initial guess) ----------- # For the dihedral angle (φb), during ITERATION 0, we assume that: # Probability(φb) ≈ exp(-U(φb) / kB*T) where: # U(φb) = C3*(1 - cos(φb-φb0))*sin(θ1)*sin(θ2) # ≈ C3*(1/2)(φb-φb0)^2 # From the PDB files, the observed distribution of φb angles is: # Probability(θ) ≈ exp(-σ*(1/2)*(φb-μ)^2) where # equating the two expressions for Probability(φb) (converting deg->rad) # ==> φb0 = μ and C3 ≈ kB*T/(σ*π/180)^2 / Ctheta # where Ctheta=sin(θ10)*sin(θ20), Converting degrees->radians again: # C3 ≈ (kB*T/(σ*π/180)^2)/(sin(θ10*π/180) * sin(θ20*π/180)) # φb: μ_PDB = φb0 = 81.1037, σ_PDB = 6.17175 (in degrees) # θ10 = θ20 = 66.1769 (averaged measurements from many PDB files) # ==> C3 ≈ 60.932639 # #dihedral_coeff @dihedral:MajorGroove spherical 1 & # 60.932639 1 81.1037 1 1 90 0 1 90 0 # #---------- Iteration_1 (first correction) ----------- # Measure the persistence length, Lb from the previous simulation # φb0: μ_sim_iter0=81.229, Lb_sim_iter0=90.08601, Lb_target=50.0 #ITER1: φb0_iter1 = φb0_iter0 + (μ_PDB - μ_sim_iter0) = 80.9225 #ITER1: C3_iter1 = C3_iter0 * (Lb_target / Lb_sim_iter0) = 37.3503 # #dihedral_coeff @dihedral:MajorGroove spherical 1 & # 37.3503 1 80.9225 1 1 90 0 1 90 0 # #---------- Iteration_2 (second correction) ----------- # Measure the persistence length, Lb from the previous simulation # φb0: μ_sim_iter1=81.1588, Lb_sim_iter1=79.12049, Lb_target=50.0 #ITER2: φb0_iter2 = φb0_iter1 + (μ_PDB - μ_sim_iter1) = 80.8674 #ITER2: C3_iter2 = C3_iter1 * (Lb_target / Lb_sim_iter1) = 23.60343 # #dihedral_coeff @dihedral:MajorGroove spherical 1 & # 23.60343 1 80.8674 1 1 90 0 1 90 0 # #---------- Iteration_3 (third correction) ----------- # Measure the persistence length, Lb from the previous simulation # φb0: μ_sim_iter2=81.2021, Lb_sim_iter2=57.36967, Lb_target=50.0 #ITER3: φb0_iter3 = φb0_iter2 + (μ_PDB - μ_sim_iter2) = 80.7690 #ITER3: C3_iter3 = C3_iter2 * (Lb_target / Lb_sim_iter2) = 20.5713 # #dihedral_coeff @dihedral:MajorGroove spherical 1 & # 21.0 1 80.7690 1 1 90 0 1 90 0 # #---------- Iteration_4 (fourth correction) ----------- # Measure the persistence length, Lb from the previous simulation # φb0: μ_sim_iter3=81.1807, Lb_sim_iter3=50.72943, Lb_target=50.0 #ITER4: φb0_iter4 = φb0_iter3 + (μ_PDB - μ_sim_iter3) = 80.6920 #ITER4: C3_iter4 = C3_iter3 * (Lb_target / Lb_sim_iter3) = 20.8 dihedral_coeff @dihedral:MajorGroove spherical 1 & 20.8 1 80.6920 1 1 90 0 1 90 0 # @dihedral:Torsion # # In contrast, the @dihedral:Torsion interaction # essentially controls helical pitch and torsional-persistence-length. #---------- Iteration_0 (initial guess) ----------- # For Iteration_0, assume that: # Probability(θ) ~= exp(-U(θ)/kB*T), where: # U(θ) = C*(1 - cos(θ-θ0)) ≈ C*(1/2)*(θ-θ0)^2 # (independent of everything else) # equating the two expressions for Probability(θ) (converting deg->rad) # ==> θ0 = μ and C ≈ kB*T/(σ*π/180)^2 # (units: kB*T = 0.001987207*300 kcal/mole = 0.5961621 kcal/mole) # θ1: μ_PDB = 66.6748, σ_PDB = 4.11554 (in degrees) # ==> C1 = 115.54628 # θ2: μ_PDB = 39.1161, σ_PDB = 5.53557 (in degrees) # ==> C2 = 63.86824 # For the dihedral angle (φt), during ITERATION 0, we assume that: # Probability(φt) ≈ exp(-U(φt) / kB*T) where: # U(φt) = C3*(1 - cos(φt-φt0))*sin(θ1)*sin(θ2) # ≈ C3*(1/2)(φt-φt0)^2*sin(θ10)*sin(θ20) # equating the two expressions for Probability(φt) (converting deg->rad) # ==> φt0 = μ and C3 ≈ kB*T/(σ*π/180)^2 / Ctheta # where Ctheta=sin(θ10)*sin(θ20), Converting degrees->radians again: # C3 ≈ (kB*T/(σ*π/180)^2)/(sin(θ10*π/180)*sin(θ20*π/180)) # φt: μ_PDB = φt0 = -63.7919, σ_PDB = 2.17443 (in degrees) # θ10 = 66.6748, θ20 = 39.1161 (averaged measurements from PDB files) # ==> C3 = 714.4815 # #dihedral_coeff @dihedral:Torsion spherical 2 & # 115.54628 0 0.0 0 1 66.6748 1 0 0.00000 0 & # 63.86824 0 0.0 0 0 0.00000 0 1 39.1161 1 & # 714.4815 1 -63.7919 1 1 90 0 1 90 0 # #---------- Iteration_1 (first correction) ----------- # FOR ITERATION 1, I UPDATED THE PARAMETERS BY HAND. # NOTICED THAT THE TORSIONAL PERSISTENCE LENGTH WAS FAR TOO SMALL, # SO I DOUBLED C1, C2, C3. AT THE TIME I JUSTIFIED THIS CHOICE IN # ORDER TO COMPENSATE FOR THE FACT THAT I ONLY APPLY THIS DIHEDRAL # INTERACTION TO ATOMS ON THE + SIDE OF EACH WRUNG OF THE DNA LADDER. # (There is also a - side. Future iterations will be handled rigorously.) # φt0: μ_sim_iter0=NOT_MEASURED, Lt_sim_iter0=NOT_MEASURED, Lt_target=111.0 # #dihedral_coeff @dihedral:Torsion spherical 3 & # 231.0926 0 0.000 0 1 69.0 1 0 0.00 0 & # 127.7365 0 0.000 0 0 0.00 0 1 40.0 1 & # 1428.963 1 -63.0 1 1 90.0 0 1 90.0 0 # #---------- Iteration_2 (second correction) ----------- # SETTINGS FOR θ01 AND θ02 WILL BE CHOSEN MANUALLY, NOT USING METHOD BELOW # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: θ01: μ_sim_iter1 = , σ_sim_iter1 = # IGNORE: ITER2: θ01_iter2 = θ01_iter1 + (μ_PDB - μ_sim_iter1) = # IGNORE: ITER2: C1_iter2 = C1_iter1 * (σ_sim_iter1 / σ_PDB)^2 = # IGNORE: θ02: μ_sim_iter1 = , σ_sim_iter1 = # IGNORE: ITER2: θ02_iter2 = θ02_iter1 + (μ_PDB - μ_sim_iter1) = # IGNORE: ITER2: C2_iter2 = C2_iter1 * (σ_sim_iter1 / σ_PDB)^2 = # Measure the torsional persistence length, Lt from the previous simulation # SETTINGS FOR φt WILL BE CHOSEN AUTOMATICALLY USING THE METHOD BELOW: # φt0: μ_sim_iter1=-63.166, Lt_sim_iter1=149.35593, Lt_target=111.0 #ITER2: φt0_iter2 = φt0_iter1 + (μ_PDB - μ_sim_iter1) = NOT_UPDATED #ITER2: C3_iter2 = C_iter1 * (Lt_target / Lt_sim_iter1) = 1061.9926 # #dihedral_coeff @dihedral:Torsion spherical 3 & # 231.0926 0 0.000 0 1 70.0 1 0 0.00 0 & # 127.7364 0 0.000 0 0 0.00 0 1 41.0 1 & # 1061.9926 1 -62.0 1 1 90.0 0 1 90.0 0 # #---------- Iteration_3 (third correction) ----------- # SETTINGS FOR θ01 AND θ02 WILL BE CHOSEN MANUALLY, NOT USING METHOD BELOW # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: θ01: μ_sim_iter1 = , σ_sim_iter1 = # IGNORE: ITER3: θ01_iter3 = θ01_iter2 + (μ_PDB - μ_sim_iter2) = # IGNORE: ITER3: C1_iter3 = C1_iter2 * (σ_sim_iter2 / σ_PDB)^2 = # IGNORE: θ02: μ_sim_iter2 = , σ_sim_iter2 = # IGNORE: ITER3: θ02_iter3 = θ02_iter2 + (μ_PDB - μ_sim_iter2) = # IGNORE: ITER3: C2_iter3 = C2_iter2 * (σ_sim_iter2 / σ_PDB)^2 = # IGNORE: Measure the torsional persistence length, Lt from previous sim # IGNORE: φt0: μ_sim_iter2=-62.4373, Lt_sim_iter2=142.3311, Lt_target=111.0 # IGNORE: ITER3: φt0_iter3 = φt0_iter2 + (μ_PDB - μ_sim_iter2) = # IGNORE: ITER3: C_iter3 = C_iter2 * (Lt_target / Lt_sim_iter2) = 828.2180 # CHOOSING C_iter3 MANUALLY. # #dihedral_coeff @dihedral:Torsion spherical 3 & # 210.0 0 0.000 0 1 70.0 1 0 0.00 0 & # 105.0 0 0.000 0 0 0.00 0 1 41.0 1 & # 105.0 1 -62.0 1 1 90.0 0 1 90.0 0 # #---------- Iteration_4 (fourth correction) ----------- # Measure the average and std-dev from the previous simulation: # θ01: μ_sim_iter3 = 70.0779, σ_sim_iter3 = 3.42895 # IGNORE: ITER4: θ01_iter4 = θ01_iter3 + (μ_PDB - μ_sim_iter3) =SET_BY_HAND # IGNORE: ITER4: C1_iter4 = C1_iter3 * (σ_sim_iter3 / σ_PDB)^2 = SEE_BELOW # θ02: μ_sim_iter3 = 41.196, σ_sim_iter3 = 4.34968 # IGNORE: ITER4: θ02_iter4 = θ02_iter3 + (μ_PDB - μ_sim_iter3) =SET_BY_HAND # IGNORE: ITER4: C2_iter4 = C2_iter3 * (σ_sim_iter3 / σ_PDB)^2 = SEE_BELOW # Measure the torsional persistence length, Lt from the previous simulation # φt0: μ_sim_iter3=-63.4017, Lt_sim_iter3=126.3709, Lt_target=111.0 #ITER4: φt0_iter4 = φt0_iter3 + (μ_PDB - μ_sim_iter3) = SET_BY_HAND #ITER4: C_iter4 = C_iter3 * (Lt_target / Lt_sim_iter3) = SET_BY_HAND(90.0) # USING THE FOLLOWING PROCEDURE TO UPDATE C1, C2, C3: # C1 = 2*C, C2 = C, C3 = C dihedral_coeff @dihedral:Torsion spherical 3 & 180.000 0 0.000 0 1 70.0 1 0 0.00 0 & 90.0 0 0.000 0 0 0.00 0 1 41.0 1 & 90.0 1 -62.0 1 1 90.0 0 1 90.0 0 } # LAMMPS supports a large number of force-field styles. We must select # which ones we need. This information belongs in the "In Init" section. # (Hybrid styles used for portability. These choices can be overridden later.) write_once("In Init") { # (Hybrid force fields were not necessary but are used for portability.) units lj # <-- temperature has units of energy, kB=1 atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid spherical pair_style hybrid yukawa \$\{debye_length\} 7.001 pair_modify shift yes # If charges are needed, (assuming biopolymers), try one of: #dielectric 80.0 #pair_style hybrid lj/cut/coul/debye 1.0 4.0 # or (for short distances, below a couple nm) #pair_style hybrid lj/charmm/coul/charmm/implicit 0.9 1.1 pair_modify mix arithmetic special_bonds lj 0.0 0.0 0.0 } } # DNAForceField dna_forcefield.lt000066400000000000000000000204701505070741300436060ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA/moltemplate_files# "DNAForceField" is a moltemplate object containing only force-field # information, atomic masses, and bond rules. # (Molecules are defined elsewhere and inherit these properties.) DNAForceField { # Choosing the particle masses: write_once("Data Masses") { @atom:A 2553.29 @atom:B 2553.29 } # Note: These masses were chosen in order to insure that a simulation # using a timestep (Δt) of 1.0 is numerically stable. Using a # universal timestep such as 1.0 will make it easier in the future # to combine this DNA later with other coarse grained molecules. # (See "dna_forcefield_more_comments.lt", located in the # "deriving_force_field_parameters" subdirectory, for details.) # Note: All masses are in units of Δt^2*(energy_units)/(distance_units^2) # Now choose the forces acting on these particles write_once("In Settings") { # Repulsion between the DNA is dominated by electrostatics # Each base-pair has a net charge of -2e (-e per nucleic acid) due # to the phosphate in the backbone. There's a nice picture here: #http://www.mit.edu/~kardar/teaching/projects/dna_packing_website/electro.html # To speed up simulation: Ignore all pairwise/nonbomded forces involving # B-strand particles. Merge all the charge onto the A strand # qi=qj=6 (A-strand) # i j ke*qi*qj/eps_r cutoff pair_coeff @atom:A @atom:A yukawa 14.943 7.001 # qi=qj=0 (B-strand reverse strand) pair_coeff @atom:B @atom:B yukawa 0.000 7.001 # where ke = 8.9875517873681764e09 J*m*C^-2 = 1/4*π*eps_0 # and qi = qj = -e = -1.6021766208e-19 C # and 1 J = (1/4184)*1kcal ("thermochemical calorie") # 1 kcal = 6.0221409e+23 kcal/mole # 1 J = 1.4393262e+20 kcal/mole # and eps_r ~= is the relative dielectric permitivity = 80.0 for water # (Note: eps_r can vary by 15% at biologically relevant temperatures.) # and 1 m = 1.0e9 nm # In units of (kcal/mole)*nm*e^-2, ke*qi*qj/eps_r = 0.415079644208 # =8.9875517873681764e09*(6.0221409e+23/4184)*1e09*(1.6021766208e-19**2)/80 # HOWEVER, IN THIS POLYMER MODEL, EACH ATOM REPRESENTS 3 NUCLEIC ACIDS # So its charge should be -3e (or -6e and 0) --> ke*qi*qj/eps_r is # ke*qi*qj/eps_r = 3.7357167978727794 (-3e) # ke*qi*qj/eps_r = 14.942867191491118 (-6e) # (Double check: I should get something like 0.71*kB*T, since # kB*T = 0.001987207*300kcal/mole, and 0.71 is the Bjerrum length in water) #https://en.wikipedia.org/wiki/Coulomb's_law } write_once("In Settings") { # To increase the simulation speed, only calculate # interactions between atoms in one of the two strands: group gGhostStrand type @atom:B group gHardStrand type @atom:A neigh_modify exclude group gGhostStrand all } # 2-body (bonded) interactions: # # Ubond(r) = (k/2)*(r-0)^2 # however LAMMPS uses this formula instead: # = K * (r-0)^2 (K=k/2) # # http://lammps.sandia.gov/doc/bond_harmonic.html # # The corresponding command is: # # bond_coeff bondType bondstylename K r0 # write_once("In Settings") { # @bond:BasePair is the bondlength between particles # in opposite strands bond_coeff @bond:BasePair harmonic 280 1.482 # @bond:Backbone is the bondlength between successive particles # belonging to the same strand. bond_coeff @bond:Backbone harmonic 135 1.637 } # 3-body angular interactions are USUALLY handled in LAMMPS by adding # lines to the "Data Angles" section, and defining an angle_coeff. # However in this particular implementation, we are using # "dihedral_style spherical" which couples the 3-body interactions # AND the 4-body torsion angle interactions together in the same interaction. # For "dihedral_style spherical", the forumula for the energy used depends on # both the 3-body bond angles (θ1, θ2) and the torsion angle (φ). # # __@------------------>@ # /| / \ `\ # / θ1 θ2_ .`\ # / <-' `--->`\ # / . `\ # / . `\ # / . `\_ # / . φ _@ # / . _/| # @ .-' # # The general formula for the energy is an expansion. First I'll show the # general formula, and then, later I'll show the specific formula we want. # # General formula below: # E(φ,θ1,θ2) = # \sum_{i=1}^N C_i * Φ_i(φ) * Θ_{1i}(θ1) * Θ_{2i}(θ2) # Where: # Φ_{i}(φ) = u_i - \mathrm{cos}((φ - a_i)*K_i) \\ # Θ_{1i}(θ1) = v_i - \mathrm{cos}((θ1 - b_i)*L_i) \\ # Θ_{2i}(θ2) = w_i - \mathrm{cos}((θ2 - c_i)*M_i) # # In general, the LAMMPS command is: # # dihedral_coeff @dihedral:TYPE_NAME spherical n & # C_1 K_1 a_1 u_1 L_1 b_1 v_1 M_1 c_1 w_1 & # C_2 K_2 a_2 u_2 L_2 b_2 v_2 M_2 c_2 w_2 & # : : : : : : : : : : # C_n K_n a_n u_n L_n b_n v_n M_n c_n w_n & # # However, in this model, we use the simpler equation with only 3 terms: # # E(φ,θ1,θ2) = # C1*(1-cos(θ1-θ10)) + # C2*(1-cos(θ2-θ20)) + # C3*(1-cos(φ-φ0)) * sin(θ1-θ10) * sin(θ2-θ20) # # The last term (which depends on the torsion-angle, φ) is multiplied by # sin(θ1) * sin(θ2) in order to avoid the singularity which would # otherwise occur as either θ1 or θ2 approaches 0 or 180 degrees. # # And consequently, the lammps command we should use has the following form: # # dihedral_coeff @dihedral:TYPE_NAME spherical 3 & # C1 0 0 0 1 θ10 0 0 0 0 & # C2 0 0 0 0 0 0 1 θ20 0 & # C3 1 φ0 1 1 90.0 0 1 90.0 0 write_once("In Settings") { # @dihedral:MajorGroove # # The @dihedral:MajorGroove interaction (defined below) essentially controls # how easy it is to bend the DNA perpendicular to its axis, which determines # its persistence length. For this dihedral interaction, we don't need # add 3-body angle terms, since these are handled by @dihedral:Torsion. # # In contrast, the @dihedral:Torsion interaction essentially # controls the helical pitch and torsional-persistence-length. dihedral_coeff @dihedral:MajorGroove spherical 1 & 20.8 1 80.7 1 1 90 0 1 90 0 # @dihedral:Torsion # # In contrast, the @dihedral:Torsion interaction # essentially controls helical pitch and torsional-persistence-length. dihedral_coeff @dihedral:Torsion spherical 3 & 180.000 0 0.000 0 1 70.0 1 0 0.00 0 & 90.0 0 0.000 0 0 0.00 0 1 41.0 1 & 90.0 1 -62.0 1 1 90.0 0 1 90.0 0 } # LAMMPS supports a large number of force-field styles. We must select # which ones we need. This information belongs in the "In Init" section. # (Hybrid styles used for portability. These choices can be overridden later.) write_once("In Init") { # (Hybrid force fields were not necessary but are used for portability.) units lj # <-- temperature has units of energy, kB=1 atom_style full bond_style hybrid harmonic angle_style none dihedral_style hybrid spherical pair_style hybrid yukawa \$\{debye_length\} 7.001 pair_modify shift yes # If charges are needed, (assuming biopolymers), try one of: #dielectric 80.0 #pair_style hybrid lj/cut/coul/debye 1.0 4.0 # or (for short distances, below a couple nm) #pair_style hybrid lj/charmm/coul/charmm/implicit 0.9 1.1 pair_modify mix arithmetic special_bonds lj 0.0 0.0 0.0 } } # DNAForceField dna_monomer.lt000066400000000000000000000014301505070741300431530ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA/moltemplate_files# Monomers are simply "dumbell" shaped molecules consiting of two particles. # # # -@A- # | # -@B- # # # Eventually we will link multiple monomers together to form a # ladder-shaped polymer: # # # -@A--@A--@A--@A--@A--@A-- # ... | | | | | | . . . # -@B--@B--@B--@B--@B--@B-- # import "dna_forcefield.lt" # defines "DNAForceField" DNAMonomer inherits DNAForceField { # atom-id(name) mol-id atom-type charge x y z write("Data Atoms") { $atom:a $mol @atom:A 0.0 0.000 -0.74000 0.0000000 $atom:b $mol @atom:B 0.0 0.000 0.74000 0.0000000 } write("Data Bonds") { $bond:bp @bond:BasePair $atom:a $atom:b } } system.lt000066400000000000000000000013601505070741300422030ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA/moltemplate_filesimport "dna_polymer.lt" # <-- Defines the polymer model used for DNA dnapolymer = new DNAPolymer import "wall.lt" # <-- Defines the walls of the container # The wall particles and DNA requires use different pair styles, so we must # use a "hybrid" pair style: https://lammps.sandia.gov/doc/pair_hybrid.html write_once("In Init") { pair_style hybrid lj/cut 7.001 yukawa \$\{debye_length\} 7.001 } # What kind of boundary conditions are we using? write_once("Data Boundary") { -40.0 40.0 xlo xhi -60.0 60.0 ylo yhi -40.0 40.0 zlo zhi } write_once("In Init") { boundary s s s # <-- periodicity in x y z directions } # "f" stands for "fixed" # "p" stands for "periodic" # "s" stands for "shrink-wrapped" (non-periodic) wall.lt000066400000000000000000002677401505070741300416360ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA/moltemplate_filesimport "wall_particle.lt" #(defines "WallParticle") wall_particles[0]=new WallParticle.move(-9.04656,37.9741,-9.94262) wall_particles[1]=new WallParticle.move(3.20814,-21.8542,20.1384) wall_particles[2]=new WallParticle.move(22.1283,15.6168,16.7046) wall_particles[3]=new WallParticle.move(17.4089,11.6577,-21.1946) wall_particles[4]=new WallParticle.move(-13.0355,33.927,28.8483) wall_particles[5]=new WallParticle.move(-16.2412,-29.0086,-7.90278) wall_particles[6]=new WallParticle.move(5.23263,-34.379,14.4765) wall_particles[7]=new WallParticle.move(17.9064,-15.1309,18.418) wall_particles[8]=new WallParticle.move(20.7111,10.0044,-16.8564) wall_particles[9]=new WallParticle.move(12.6395,24.9351,-20.3808) wall_particles[10]=new WallParticle.move(22.248,9.48774,18.5518) wall_particles[11]=new WallParticle.move(13.5611,-9.64871,23.807) wall_particles[12]=new WallParticle.move(-11.811,-30.5809,5.00004) wall_particles[13]=new WallParticle.move(23.567,-0.521494,14.9584) wall_particles[14]=new WallParticle.move(5.14085,-27.0577,18.3026) wall_particles[15]=new WallParticle.move(-28.9412,20.8527,-10.7801) wall_particles[16]=new WallParticle.move(-10.6188,-0.676635,-27.9553) wall_particles[17]=new WallParticle.move(-13.4034,24.2477,-22.976) wall_particles[18]=new WallParticle.move(-17.8853,-11.568,12.4496) wall_particles[19]=new WallParticle.move(5.5372,13.06,36.8924) wall_particles[20]=new WallParticle.move(11.7386,35.4699,11.0846) wall_particles[21]=new WallParticle.move(-6.71722,36.1907,-14.1466) wall_particles[22]=new WallParticle.move(-28.6882,10.4043,-9.65743) wall_particles[23]=new WallParticle.move(-21.1259,-10.4787,8.07207) wall_particles[24]=new WallParticle.move(-1.75172,0.125608,30.2562) wall_particles[25]=new WallParticle.move(1.01881,8.75458,34.7175) wall_particles[26]=new WallParticle.move(2.56059,27.6638,-24.6351) wall_particles[27]=new WallParticle.move(-31.7338,13.0229,-3.11031) wall_particles[28]=new WallParticle.move(-22.3974,4.64949,-17.6685) wall_particles[29]=new WallParticle.move(-21.8113,-12.4126,1.54043) wall_particles[30]=new WallParticle.move(-24.8935,9.56974,-15.6191) wall_particles[31]=new WallParticle.move(-21.9957,31.1934,-11.3569) wall_particles[32]=new WallParticle.move(11.6528,34.4014,17.6975) wall_particles[33]=new WallParticle.move(-31.5345,35.612,17.3405) wall_particles[34]=new WallParticle.move(29.6385,-20.1069,-12.0455) wall_particles[35]=new WallParticle.move(-28.3554,37.2934,21.9994) wall_particles[36]=new WallParticle.move(19.9514,-4.46714,-21.68) wall_particles[37]=new WallParticle.move(28.1444,-36.8128,-7.57905) wall_particles[38]=new WallParticle.move(-17.2771,38.8231,-5.53875) wall_particles[39]=new WallParticle.move(23.956,-19.6814,-23.6551) wall_particles[40]=new WallParticle.move(-3.15309,42.5289,2.0782) wall_particles[41]=new WallParticle.move(16.4503,-50.2183,-0.320856) wall_particles[42]=new WallParticle.move(18.6234,-41.9206,-22.4818) wall_particles[43]=new WallParticle.move(-8.84797,43.504,7.95814) wall_particles[44]=new WallParticle.move(24.8681,-11.7387,-18.8283) wall_particles[45]=new WallParticle.move(12.442,5.50827,-28.1175) wall_particles[46]=new WallParticle.move(-8.5984,-18.8639,-25.5968) wall_particles[47]=new WallParticle.move(1.02594,-28.815,-28.9792) wall_particles[48]=new WallParticle.move(3.94351,-38.7978,11.2734) wall_particles[49]=new WallParticle.move(4.98166,40.2394,4.08678) wall_particles[50]=new WallParticle.move(-5.02866,-45.3307,-20.0849) wall_particles[51]=new WallParticle.move(-31.0882,12.4168,11.6963) wall_particles[52]=new WallParticle.move(24.2372,-42.8881,4.30892) wall_particles[53]=new WallParticle.move(12.4277,32.8103,-15.8169) wall_particles[54]=new WallParticle.move(-6.09634,-34.7916,-23.925) wall_particles[55]=new WallParticle.move(25.5262,0.439727,8.90524) wall_particles[56]=new WallParticle.move(17.8431,-42.9579,8.40283) wall_particles[57]=new WallParticle.move(-25.8413,42.5724,16.3017) wall_particles[58]=new WallParticle.move(-14.4293,-30.1864,-14.5076) wall_particles[59]=new WallParticle.move(12.2044,-53.3571,-12.242) wall_particles[60]=new WallParticle.move(-11.8509,36.8256,-11.0347) wall_particles[61]=new WallParticle.move(-22.861,38.0822,-4.31037) wall_particles[62]=new WallParticle.move(4.99524,-42.0067,-26.7759) wall_particles[63]=new WallParticle.move(24.4029,-8.88967,12.8287) wall_particles[64]=new WallParticle.move(14.1975,-52.1455,-14.7754) wall_particles[65]=new WallParticle.move(-18.341,2.55085,21.6491) wall_particles[66]=new WallParticle.move(-33.8492,30.534,-0.963929) wall_particles[67]=new WallParticle.move(18.715,27.6855,-2.03599) wall_particles[68]=new WallParticle.move(-34.0125,34.6843,4.34188) wall_particles[69]=new WallParticle.move(16.9947,24.3677,26.333) wall_particles[70]=new WallParticle.move(12.003,-32.9883,-28.5271) wall_particles[71]=new WallParticle.move(2.98025,-3.44475,28.817) wall_particles[72]=new WallParticle.move(-17.0709,43.6215,3.35789) wall_particles[73]=new WallParticle.move(28.2769,-36.5053,-13.2276) wall_particles[74]=new WallParticle.move(-7.16812,-42.8625,-19.5658) wall_particles[75]=new WallParticle.move(-2.55487,33.7659,29.8696) wall_particles[76]=new WallParticle.move(-14.4499,2.01821,-25.4991) wall_particles[77]=new WallParticle.move(13.0023,-47.3673,-20.8277) wall_particles[78]=new WallParticle.move(28.9154,-31.819,-3.04242) wall_particles[79]=new WallParticle.move(7.43756,-1.40044,28.6782) wall_particles[80]=new WallParticle.move(14.4861,25.9362,31.5268) wall_particles[81]=new WallParticle.move(-2.29652,-5.45357,27.9357) wall_particles[82]=new WallParticle.move(-8.22533,26.1428,-24.8574) wall_particles[83]=new WallParticle.move(18.6262,27.0283,1.12295) wall_particles[84]=new WallParticle.move(-12.098,-28.2139,6.43915) wall_particles[85]=new WallParticle.move(-21.1405,25.7879,27.847) wall_particles[86]=new WallParticle.move(-20.7068,-3.32825,-18.379) wall_particles[87]=new WallParticle.move(11.9658,-4.46451,26.7751) wall_particles[88]=new WallParticle.move(-30.2766,7.55747,-2.02469) wall_particles[89]=new WallParticle.move(16.4953,-40.7745,10.3488) wall_particles[90]=new WallParticle.move(7.45886,26.2867,36.3941) wall_particles[91]=new WallParticle.move(-30.8372,21.0124,-7.74597) wall_particles[92]=new WallParticle.move(-11.3824,35.2013,-13.2958) wall_particles[93]=new WallParticle.move(9.23713,37.7469,3.552) wall_particles[94]=new WallParticle.move(-11.5003,16.564,-28.5199) wall_particles[95]=new WallParticle.move(-28.3656,5.03501,-6.09627) wall_particles[96]=new WallParticle.move(-1.61732,0.434631,-31.1765) wall_particles[97]=new WallParticle.move(13.4803,28.9192,30.1316) wall_particles[98]=new WallParticle.move(-9.59086,-30.0415,-22.6193) wall_particles[99]=new WallParticle.move(15.8109,31.9465,2.24778) wall_particles[100]=new WallParticle.move(12.8269,-14.9755,21.7292) wall_particles[101]=new WallParticle.move(-8.37482,-35.6521,5.90322) wall_particles[102]=new WallParticle.move(10.0682,21.7128,-24.7006) wall_particles[103]=new WallParticle.move(22.7787,16.2334,10.2671) wall_particles[104]=new WallParticle.move(-13.9699,-33.3269,-4.24548) wall_particles[105]=new WallParticle.move(-12.1736,13.4193,-27.4771) wall_particles[106]=new WallParticle.move(23.9733,-6.31315,13.9475) wall_particles[107]=new WallParticle.move(10.3876,-24.335,18.312) wall_particles[108]=new WallParticle.move(9.26242,-51.4163,-17.0249) wall_particles[109]=new WallParticle.move(-28.1091,39.0602,19.993) wall_particles[110]=new WallParticle.move(-4.15444,40.1172,20.3713) wall_particles[111]=new WallParticle.move(-19.8309,-17.548,-0.610315) wall_particles[112]=new WallParticle.move(-8.07539,-44.9599,-14.1253) wall_particles[113]=new WallParticle.move(19.5043,-20.2571,15.8369) wall_particles[114]=new WallParticle.move(22.7656,-37.8423,-22.3274) wall_particles[115]=new WallParticle.move(-20.0794,2.05852,19.1689) wall_particles[116]=new WallParticle.move(3.71163,-14.1088,23.9445) wall_particles[117]=new WallParticle.move(-9.10115,41.8742,-1.50426) wall_particles[118]=new WallParticle.move(-1.01321,37.1048,-14.7165) wall_particles[119]=new WallParticle.move(10.0406,32.9302,29.4283) wall_particles[120]=new WallParticle.move(-14.4601,-31.0228,-2.91192) wall_particles[121]=new WallParticle.move(25.9393,-16.054,7.49977) wall_particles[122]=new WallParticle.move(-6.78385,-47.1861,-1.5195) wall_particles[123]=new WallParticle.move(-7.69628,5.29473,-29.7877) wall_particles[124]=new WallParticle.move(-12.6502,-35.3754,-1.77184) wall_particles[125]=new WallParticle.move(11.8297,-27.4509,17.1803) wall_particles[126]=new WallParticle.move(22.0741,-7.02357,16.6779) wall_particles[127]=new WallParticle.move(-9.46468,-36.6691,2.76096) wall_particles[128]=new WallParticle.move(9.70046,-15.0214,22.856) wall_particles[129]=new WallParticle.move(22.7201,16.9707,6.93963) wall_particles[130]=new WallParticle.move(12.1294,19.1892,-23.8431) wall_particles[131]=new WallParticle.move(-30.7048,8.78223,7.5373) wall_particles[132]=new WallParticle.move(15.4199,9.1009,-24.7754) wall_particles[133]=new WallParticle.move(1.83177,0.659254,-31.2391) wall_particles[134]=new WallParticle.move(-10.9004,-27.2555,-21.6918) wall_particles[135]=new WallParticle.move(-5.79328,26.2536,-25.893) wall_particles[136]=new WallParticle.move(-14.1431,33.3869,-13.7331) wall_particles[137]=new WallParticle.move(-28.0359,2.61758,-3.73967) wall_particles[138]=new WallParticle.move(-17.5693,-13.7227,11.2343) wall_particles[139]=new WallParticle.move(-29.3239,7.15713,-5.06405) wall_particles[140]=new WallParticle.move(-13.1006,-2.68319,23.5663) wall_particles[141]=new WallParticle.move(9.9626,27.4659,34.5017) wall_particles[142]=new WallParticle.move(-34.2973,24.7986,14.3987) wall_particles[143]=new WallParticle.move(-14.1722,-26.6729,4.31397) wall_particles[144]=new WallParticle.move(10.147,-7.18301,26.4126) wall_particles[145]=new WallParticle.move(-21.2376,-5.99961,-16.4301) wall_particles[146]=new WallParticle.move(2.42881,3.35903,32.5898) wall_particles[147]=new WallParticle.move(-34.8061,30.2184,12.4925) wall_particles[148]=new WallParticle.move(17.5202,29.2681,3.44733) wall_particles[149]=new WallParticle.move(-8.20626,28.4005,-22.495) wall_particles[150]=new WallParticle.move(27.9664,-36.1921,-16.5054) wall_particles[151]=new WallParticle.move(12.4066,-48.7595,3.54144) wall_particles[152]=new WallParticle.move(-4.61455,36.7907,26.1618) wall_particles[153]=new WallParticle.move(0.232764,-47.8867,-21.387) wall_particles[154]=new WallParticle.move(26.0462,-8.18688,9.94425) wall_particles[155]=new WallParticle.move(30.0159,-22.5118,-10.5347) wall_particles[156]=new WallParticle.move(16.3232,25.7448,-15.6014) wall_particles[157]=new WallParticle.move(10.3792,-50.2662,1.4504) wall_particles[158]=new WallParticle.move(22.2907,-33.7674,-25.2363) wall_particles[159]=new WallParticle.move(19.9755,20.4964,19.7377) wall_particles[160]=new WallParticle.move(7.41595,7.88177,-29.3696) wall_particles[161]=new WallParticle.move(-0.67475,41.5339,-2.77902) wall_particles[162]=new WallParticle.move(29.4845,-26.1156,-3.03466) wall_particles[163]=new WallParticle.move(8.19757,-53.6206,-8.84886) wall_particles[164]=new WallParticle.move(-35.0034,25.8528,-2.20611) wall_particles[165]=new WallParticle.move(19.6213,22.9824,-8.41801) wall_particles[166]=new WallParticle.move(14.3902,-51.4219,-1.67448) wall_particles[167]=new WallParticle.move(28.6005,-33.1524,-17.6985) wall_particles[168]=new WallParticle.move(-0.261984,41.9933,6.80959) wall_particles[169]=new WallParticle.move(17.3187,-44.7484,-21.2355) wall_particles[170]=new WallParticle.move(-29.2087,15.2214,-10.6371) wall_particles[171]=new WallParticle.move(11.8286,-2.57658,-28.6934) wall_particles[172]=new WallParticle.move(-6.37161,-26.7101,-26.1394) wall_particles[173]=new WallParticle.move(18.8612,22.9833,21.8711) wall_particles[174]=new WallParticle.move(4.98155,27.9704,36.0083) wall_particles[175]=new WallParticle.move(14.9329,-48.9264,2.5701) wall_particles[176]=new WallParticle.move(-21.6137,7.32687,21.6721) wall_particles[177]=new WallParticle.move(-19.8163,35.8545,-8.72882) wall_particles[178]=new WallParticle.move(27.1174,-39.967,-8.76548) wall_particles[179]=new WallParticle.move(-8.97513,42.9198,1.50042) wall_particles[180]=new WallParticle.move(-31.7698,30.6736,20.3465) wall_particles[181]=new WallParticle.move(7.53783,38.2183,11.2686) wall_particles[182]=new WallParticle.move(-19.1324,-1.11651,18.4134) wall_particles[183]=new WallParticle.move(10.5843,-27.5101,-29.8715) wall_particles[184]=new WallParticle.move(11.0554,10.8062,-27.7553) wall_particles[185]=new WallParticle.move(-2.2594,-2.267,-30.7795) wall_particles[186]=new WallParticle.move(-9.96745,-44.0095,-4.97518) wall_particles[187]=new WallParticle.move(-16.9714,-13.7099,-18.9759) wall_particles[188]=new WallParticle.move(-7.21894,-45.0362,-0.0096389) wall_particles[189]=new WallParticle.move(-12.0072,40.5509,21.6943) wall_particles[190]=new WallParticle.move(24.5461,9.30375,1.59941) wall_particles[191]=new WallParticle.move(-7.70645,-31.3065,8.77405) wall_particles[192]=new WallParticle.move(15.7877,-2.18307,24.9131) wall_particles[193]=new WallParticle.move(24.1169,11.9265,-3.50634) wall_particles[194]=new WallParticle.move(8.41341,21.1274,-26.5995) wall_particles[195]=new WallParticle.move(-23.1077,-10.0366,-3.58921) wall_particles[196]=new WallParticle.move(-18.4891,24.5454,29.4818) wall_particles[197]=new WallParticle.move(12.4066,0.0392335,27.1521) wall_particles[198]=new WallParticle.move(-18.4274,-17.1529,-14.6026) wall_particles[199]=new WallParticle.move(10.9887,11.9591,34.823) wall_particles[200]=new WallParticle.move(14.8205,30.5791,17.3905) wall_particles[201]=new WallParticle.move(1.65947,36.9284,-15.4394) wall_particles[202]=new WallParticle.move(-21.6952,13.229,-18.7242) wall_particles[203]=new WallParticle.move(14.1129,34.7211,-5.93692) wall_particles[204]=new WallParticle.move(-20.4438,23.8554,-17.0638) wall_particles[205]=new WallParticle.move(-34.419,34.7911,9.98871) wall_particles[206]=new WallParticle.move(-10.6148,-11.5841,20.5571) wall_particles[207]=new WallParticle.move(-28.4079,2.40143,-1.16971) wall_particles[208]=new WallParticle.move(5.27617,25.4337,-25.1152) wall_particles[209]=new WallParticle.move(13.399,32.1051,21.7017) wall_particles[210]=new WallParticle.move(26.4566,-1.01706,-8.82179) wall_particles[211]=new WallParticle.move(22.5788,-45.8165,-14.343) wall_particles[212]=new WallParticle.move(20.0138,-46.1847,3.87953) wall_particles[213]=new WallParticle.move(-7.70738,-40.2085,-20.8158) wall_particles[214]=new WallParticle.move(-0.0525495,16.1067,-32.3219) wall_particles[215]=new WallParticle.move(14.7843,30.3897,-15.2761) wall_particles[216]=new WallParticle.move(0.0656478,-49.981,-15.9158) wall_particles[217]=new WallParticle.move(12.516,-8.00656,-28.2929) wall_particles[218]=new WallParticle.move(-33.0268,29.1703,17.5551) wall_particles[219]=new WallParticle.move(-0.825112,-50.6089,-13.248) wall_particles[220]=new WallParticle.move(20.3272,-43.2506,7.58876) wall_particles[221]=new WallParticle.move(12.9891,-13.9351,-29.0375) wall_particles[222]=new WallParticle.move(4.12128,-36.9422,-28.5865) wall_particles[223]=new WallParticle.move(8.72592,-42.0044,9.77005) wall_particles[224]=new WallParticle.move(-21.9908,14.4174,24.9699) wall_particles[225]=new WallParticle.move(28.2528,-6.33418,-5.9596) wall_particles[226]=new WallParticle.move(-5.60482,-11.3107,23.2552) wall_particles[227]=new WallParticle.move(-24.8042,-5.62394,-4.45942) wall_particles[228]=new WallParticle.move(-22.1576,21.2399,-17.0002) wall_particles[229]=new WallParticle.move(7.40447,39.374,-7.12626) wall_particles[230]=new WallParticle.move(-19.9099,43.2369,17.545) wall_particles[231]=new WallParticle.move(-0.0582885,11.9057,35.9585) wall_particles[232]=new WallParticle.move(-20.1764,-5.29464,14.6603) wall_particles[233]=new WallParticle.move(-13.17,-8.75906,-24.3376) wall_particles[234]=new WallParticle.move(-16.4775,-25.0761,-0.409697) wall_particles[235]=new WallParticle.move(-24.6435,19.4998,24.4383) wall_particles[236]=new WallParticle.move(4.61199,-8.9005,26.5333) wall_particles[237]=new WallParticle.move(-17.0761,-21.8642,3.8469) wall_particles[238]=new WallParticle.move(-23.7166,-1.16107,-13.9001) wall_particles[239]=new WallParticle.move(-3.56147,29.4681,-22.8579) wall_particles[240]=new WallParticle.move(18.6177,26.8007,7.29849) wall_particles[241]=new WallParticle.move(-15.019,13.5067,-25.566) wall_particles[242]=new WallParticle.move(26.0473,3.8688,-5.30175) wall_particles[243]=new WallParticle.move(20.923,-9.21764,17.8701) wall_particles[244]=new WallParticle.move(-1.16988,-32.7291,13.2002) wall_particles[245]=new WallParticle.move(-14.1082,-22.5599,-19.7961) wall_particles[246]=new WallParticle.move(-12.6794,38.8495,24.6417) wall_particles[247]=new WallParticle.move(18.2553,17.4147,-17.7173) wall_particles[248]=new WallParticle.move(21.4849,0.833794,19.0074) wall_particles[249]=new WallParticle.move(7.5138,-16.8895,22.4541) wall_particles[250]=new WallParticle.move(-0.128889,-50.8676,-2.84927) wall_particles[251]=new WallParticle.move(8.94408,-38.9064,-27.2588) wall_particles[252]=new WallParticle.move(14.6726,-35.5797,13.1132) wall_particles[253]=new WallParticle.move(0.994901,-48.626,2.27293) wall_particles[254]=new WallParticle.move(-10.6425,-24.7656,-22.8175) wall_particles[255]=new WallParticle.move(-14.2121,44.7351,11.7703) wall_particles[256]=new WallParticle.move(-10.6652,17.0189,33.4843) wall_particles[257]=new WallParticle.move(4.66327,22.0674,38.1371) wall_particles[258]=new WallParticle.move(11.9142,30.9516,30.7582) wall_particles[259]=new WallParticle.move(6.05031,23.3252,-26.5699) wall_particles[260]=new WallParticle.move(-33.8529,30.9164,14.8312) wall_particles[261]=new WallParticle.move(24.4498,10.5135,9.35073) wall_particles[262]=new WallParticle.move(21.4342,-28.4873,-26.776) wall_particles[263]=new WallParticle.move(5.44405,-48.026,3.95491) wall_particles[264]=new WallParticle.move(24.3639,-45.3491,-3.81789) wall_particles[265]=new WallParticle.move(27.1115,-39.1283,-11.9838) wall_particles[266]=new WallParticle.move(-23.2001,26.0238,-13.6999) wall_particles[267]=new WallParticle.move(24.939,-41.2387,-16.6649) wall_particles[268]=new WallParticle.move(9.52578,-37.9823,13.1538) wall_particles[269]=new WallParticle.move(23.4915,-30.7128,9.27901) wall_particles[270]=new WallParticle.move(-11.3516,-1.8929,25.8638) wall_particles[271]=new WallParticle.move(10.7958,32.9879,26.8037) wall_particles[272]=new WallParticle.move(7.9773,-35.1489,14.5615) wall_particles[273]=new WallParticle.move(-25.5993,-0.132058,9.15113) wall_particles[274]=new WallParticle.move(-32.0252,38.4519,6.55316) wall_particles[275]=new WallParticle.move(-8.85369,15.9808,-30.4673) wall_particles[276]=new WallParticle.move(11.8698,35.7384,-0.73144) wall_particles[277]=new WallParticle.move(-15.6631,26.2502,-19.1891) wall_particles[278]=new WallParticle.move(1.40112,34.5563,-18.1033) wall_particles[279]=new WallParticle.move(-21.6815,7.33311,-18.6585) wall_particles[280]=new WallParticle.move(14.9968,10.0425,31.2773) wall_particles[281]=new WallParticle.move(18.1126,25.5297,16.8285) wall_particles[282]=new WallParticle.move(17.6922,13.3865,28.7368) wall_particles[283]=new WallParticle.move(-19.7573,-11.3952,-15.7436) wall_particles[284]=new WallParticle.move(-20.9674,-15.3824,-2.0979) wall_particles[285]=new WallParticle.move(-4.96269,-13.6981,21.85) wall_particles[286]=new WallParticle.move(23.8069,14.0049,1.92839) wall_particles[287]=new WallParticle.move(-8.53154,11.0573,-29.8499) wall_particles[288]=new WallParticle.move(-2.2723,-22.3424,18.6604) wall_particles[289]=new WallParticle.move(19.4176,-4.33763,21.0152) wall_particles[290]=new WallParticle.move(12.9709,-17.2896,20.618) wall_particles[291]=new WallParticle.move(26.0797,3.47843,0.776945) wall_particles[292]=new WallParticle.move(-13.3008,-17.027,-22.3442) wall_particles[293]=new WallParticle.move(-10.3551,-40.3775,-1.17668) wall_particles[294]=new WallParticle.move(-7.29298,-47.2198,-8.96222) wall_particles[295]=new WallParticle.move(14.342,13.8881,-24.4687) wall_particles[296]=new WallParticle.move(-10.3099,-13.5846,-25.8625) wall_particles[297]=new WallParticle.move(-2.90814,-32.6226,-27.0566) wall_particles[298]=new WallParticle.move(-20.161,37.4805,-6.65234) wall_particles[299]=new WallParticle.move(-29.7615,34.4328,22.6477) wall_particles[300]=new WallParticle.move(4.04031,-31.5882,15.8069) wall_particles[301]=new WallParticle.move(-16.4876,-26.5769,-10.1701) wall_particles[302]=new WallParticle.move(22.1555,9.75471,-13.7784) wall_particles[303]=new WallParticle.move(20.4577,-14.8636,16.2634) wall_particles[304]=new WallParticle.move(21.4626,14.9302,19.7792) wall_particles[305]=new WallParticle.move(6.51108,-22.1269,19.8424) wall_particles[306]=new WallParticle.move(-10.0739,35.1249,28.0728) wall_particles[307]=new WallParticle.move(16.0891,14.5881,-22.4658) wall_particles[308]=new WallParticle.move(25.8173,-29.887,-23.6557) wall_particles[309]=new WallParticle.move(7.40087,38.7192,7.89902) wall_particles[310]=new WallParticle.move(-36.91,27.5603,1.7479) wall_particles[311]=new WallParticle.move(-7.24677,-21.9508,-26.4015) wall_particles[312]=new WallParticle.move(-11.6173,44.3472,6.43555) wall_particles[313]=new WallParticle.move(1.95605,-40.638,9.37688) wall_particles[314]=new WallParticle.move(-28.1065,13.0889,-11.8501) wall_particles[315]=new WallParticle.move(-6.6751,37.8012,-10.8824) wall_particles[316]=new WallParticle.move(-3.58229,-2.28314,28.8876) wall_particles[317]=new WallParticle.move(-22.4874,-8.38191,5.82225) wall_particles[318]=new WallParticle.move(-16.5773,-10.0855,15.3227) wall_particles[319]=new WallParticle.move(26.763,-2.10934,3.82347) wall_particles[320]=new WallParticle.move(9.74116,36.9953,13.0288) wall_particles[321]=new WallParticle.move(7.80059,26.1456,-23.1147) wall_particles[322]=new WallParticle.move(-18.1443,4.96223,-22.1645) wall_particles[323]=new WallParticle.move(-18.6311,-20.5488,-1.58567) wall_particles[324]=new WallParticle.move(-14.0062,-30.1339,0.522679) wall_particles[325]=new WallParticle.move(-25.5504,14.3128,21.7275) wall_particles[326]=new WallParticle.move(17.0953,28.3002,12.5701) wall_particles[327]=new WallParticle.move(15.7185,14.7889,32.9994) wall_particles[328]=new WallParticle.move(-21.3211,1.42002,-18.5294) wall_particles[329]=new WallParticle.move(-0.523001,33.2313,-19.6506) wall_particles[330]=new WallParticle.move(14.2739,-10.8077,-27.7972) wall_particles[331]=new WallParticle.move(20.4632,22.2189,-2.05223) wall_particles[332]=new WallParticle.move(-2.56433,31.2806,32.2339) wall_particles[333]=new WallParticle.move(11.662,35.1084,-14.3813) wall_particles[334]=new WallParticle.move(20.6795,-17.3259,15.3007) wall_particles[335]=new WallParticle.move(-25.6911,37.5088,23.8344) wall_particles[336]=new WallParticle.move(1.08403,39.7091,17.3621) wall_particles[337]=new WallParticle.move(23.634,-11.9055,13.6378) wall_particles[338]=new WallParticle.move(22.3588,-27.847,11.0115) wall_particles[339]=new WallParticle.move(27.5907,-8.98994,-11.0615) wall_particles[340]=new WallParticle.move(10.7155,-46.6487,5.80155) wall_particles[341]=new WallParticle.move(5.45842,-12.4498,-30.4044) wall_particles[342]=new WallParticle.move(-3.41003,41.3321,17.8023) wall_particles[343]=new WallParticle.move(-31.5988,17.0832,15.3102) wall_particles[344]=new WallParticle.move(-27.0962,23.5019,23.0951) wall_particles[345]=new WallParticle.move(-30.3301,37.5868,1.79134) wall_particles[346]=new WallParticle.move(21.4263,-48.8159,-10.509) wall_particles[347]=new WallParticle.move(-31.8288,18.3985,-6.40375) wall_particles[348]=new WallParticle.move(28.8973,-9.42768,-4.61863) wall_particles[349]=new WallParticle.move(-18.4895,9.74791,26.1269) wall_particles[350]=new WallParticle.move(20.9577,-12.4689,-23.9718) wall_particles[351]=new WallParticle.move(26.757,-5.1535,5.13149) wall_particles[352]=new WallParticle.move(4.02072,-6.79687,-30.6311) wall_particles[353]=new WallParticle.move(-3.2014,22.7391,36.2396) wall_particles[354]=new WallParticle.move(-3.77314,-42.006,-24.2462) wall_particles[355]=new WallParticle.move(-20.1929,16.6341,26.9041) wall_particles[356]=new WallParticle.move(10.1148,7.00276,32.4189) wall_particles[357]=new WallParticle.move(16.6639,27.4495,22.0345) wall_particles[358]=new WallParticle.move(7.38759,33.8915,-17.8923) wall_particles[359]=new WallParticle.move(-18.1612,9.8941,-22.4237) wall_particles[360]=new WallParticle.move(-23.2132,23.8595,26.0542) wall_particles[361]=new WallParticle.move(-0.469613,-17.7113,21.4197) wall_particles[362]=new WallParticle.move(20.227,11.7449,23.397) wall_particles[363]=new WallParticle.move(-18.8855,-20.5747,-4.29733) wall_particles[364]=new WallParticle.move(4.40012,40.194,6.673) wall_particles[365]=new WallParticle.move(2.42824,30.2997,-22.7112) wall_particles[366]=new WallParticle.move(-4.40115,8.77278,33.9587) wall_particles[367]=new WallParticle.move(-23.0042,44.501,12.7124) wall_particles[368]=new WallParticle.move(4.69205,39.93,-5.09859) wall_particles[369]=new WallParticle.move(-24.7891,21.3203,-15.0089) wall_particles[370]=new WallParticle.move(-26.2725,-1.85843,-0.300538) wall_particles[371]=new WallParticle.move(-13.7416,-14.9385,15.4197) wall_particles[372]=new WallParticle.move(0.676793,11.5435,-32.2223) wall_particles[373]=new WallParticle.move(-5.33861,-16.5594,-28.0977) wall_particles[374]=new WallParticle.move(-10.6083,-42.6746,-10.654) wall_particles[375]=new WallParticle.move(-16.7852,44.7599,6.48313) wall_particles[376]=new WallParticle.move(-2.35585,13.3381,35.9929) wall_particles[377]=new WallParticle.move(2.38154,-26.3845,18.243) wall_particles[378]=new WallParticle.move(15.5071,-7.6397,23.5038) wall_particles[379]=new WallParticle.move(20.4337,17.8008,-12.1019) wall_particles[380]=new WallParticle.move(-3.69571,7.88766,-31.229) wall_particles[381]=new WallParticle.move(-13.7365,-11.1795,-23.2033) wall_particles[382]=new WallParticle.move(-4.54542,-35.1578,9.15622) wall_particles[383]=new WallParticle.move(17.1822,-20.363,17.7832) wall_particles[384]=new WallParticle.move(25.4471,5.58883,6.18438) wall_particles[385]=new WallParticle.move(-27.9741,3.97451,8.11884) wall_particles[386]=new WallParticle.move(-4.0558,-47.3637,-17.6928) wall_particles[387]=new WallParticle.move(12.677,-45.3238,7.50227) wall_particles[388]=new WallParticle.move(12.1678,-38.531,-27.0128) wall_particles[389]=new WallParticle.move(-8.65017,7.91301,31.4628) wall_particles[390]=new WallParticle.move(-14.6424,43.3935,2.35772) wall_particles[391]=new WallParticle.move(-33.7507,15.3774,1.49049) wall_particles[392]=new WallParticle.move(26.1815,-40.4859,0.526915) wall_particles[393]=new WallParticle.move(27.3078,-2.19652,0.84157) wall_particles[394]=new WallParticle.move(-37.342,23.2799,4.58387) wall_particles[395]=new WallParticle.move(13.5182,34.7583,-11.7198) wall_particles[396]=new WallParticle.move(-4.41532,-37.5881,-24.8836) wall_particles[397]=new WallParticle.move(-30.2769,8.26165,4.39663) wall_particles[398]=new WallParticle.move(9.71482,-44.0909,-24.4537) wall_particles[399]=new WallParticle.move(25.974,-32.8434,5.62053) wall_particles[400]=new WallParticle.move(-21.0274,11.1374,24.6346) wall_particles[401]=new WallParticle.move(1.10421,19.0529,-31.4748) wall_particles[402]=new WallParticle.move(29.9061,-25.3494,-12.2924) wall_particles[403]=new WallParticle.move(3.23911,-51.1913,-16.171) wall_particles[404]=new WallParticle.move(17.7171,25.7094,-12.8022) wall_particles[405]=new WallParticle.move(7.6839,-49.821,-19.6455) wall_particles[406]=new WallParticle.move(17.1097,-51.7394,-13.3311) wall_particles[407]=new WallParticle.move(7.3043,-46.4349,6.25301) wall_particles[408]=new WallParticle.move(0.841376,-51.7894,-10.7197) wall_particles[409]=new WallParticle.move(-20.7512,28.5789,27.6334) wall_particles[410]=new WallParticle.move(19.2862,23.436,15.7667) wall_particles[411]=new WallParticle.move(-27.6756,42.6569,6.92806) wall_particles[412]=new WallParticle.move(-34.223,20.2261,-2.89563) wall_particles[413]=new WallParticle.move(27.4882,-27.7578,-20.2186) wall_particles[414]=new WallParticle.move(26.5275,-27.1484,5.81653) wall_particles[415]=new WallParticle.move(14.9644,-15.5393,-28.428) wall_particles[416]=new WallParticle.move(-11.9437,39.952,-5.20224) wall_particles[417]=new WallParticle.move(24.8665,-32.8717,-24.4741) wall_particles[418]=new WallParticle.move(2.16889,26.3015,36.8571) wall_particles[419]=new WallParticle.move(-32.0725,35.3639,1.4385) wall_particles[420]=new WallParticle.move(23.4746,-22.3205,-24.6463) wall_particles[421]=new WallParticle.move(-26.1043,2.20022,10.1612) wall_particles[422]=new WallParticle.move(-1.88654,-43.5828,5.53894) wall_particles[423]=new WallParticle.move(17.427,-35.7255,12.2269) wall_particles[424]=new WallParticle.move(5.56436,9.3154,-30.1369) wall_particles[425]=new WallParticle.move(-5.80874,-10.6881,-28.6227) wall_particles[426]=new WallParticle.move(12.4315,-23.0026,18.4962) wall_particles[427]=new WallParticle.move(23.9552,9.96438,-7.87179) wall_particles[428]=new WallParticle.move(-17.1773,-21.6376,-13.5727) wall_particles[429]=new WallParticle.move(-0.501818,-39.5574,9.23269) wall_particles[430]=new WallParticle.move(22.0817,12.2197,-12.6521) wall_particles[431]=new WallParticle.move(-3.84765,13.6566,-32.2535) wall_particles[432]=new WallParticle.move(-2.64986,-27.29,15.4434) wall_particles[433]=new WallParticle.move(19.931,6.21341,23.1233) wall_particles[434]=new WallParticle.move(17.8142,7.61928,27.0382) wall_particles[435]=new WallParticle.move(-17.3072,-24.5937,-8.68566) wall_particles[436]=new WallParticle.move(-22.3441,-10.8586,-6.86718) wall_particles[437]=new WallParticle.move(-5.71325,-18.9145,18.7581) wall_particles[438]=new WallParticle.move(-3.26614,34.1172,-17.9793) wall_particles[439]=new WallParticle.move(-24.254,4.71907,-14.7755) wall_particles[440]=new WallParticle.move(14.3069,20.3659,33.6581) wall_particles[441]=new WallParticle.move(15.2485,31.1131,11.4317) wall_particles[442]=new WallParticle.move(-12.3325,19.2611,-26.9118) wall_particles[443]=new WallParticle.move(-7.90671,-5.31927,25.5635) wall_particles[444]=new WallParticle.move(1.39093,39.6581,-9.93877) wall_particles[445]=new WallParticle.move(-25.4182,15.4668,-15.3965) wall_particles[446]=new WallParticle.move(-0.0893875,4.57812,33.0696) wall_particles[447]=new WallParticle.move(-16.9816,44.6383,12.6235) wall_particles[448]=new WallParticle.move(-23.0946,-6.13389,7.08703) wall_particles[449]=new WallParticle.move(20.4445,17.2093,20.7551) wall_particles[450]=new WallParticle.move(26.8216,1.10207,-0.352999) wall_particles[451]=new WallParticle.move(19.7248,25.2417,-3.35398) wall_particles[452]=new WallParticle.move(-1.43179,-48.3318,-18.3253) wall_particles[453]=new WallParticle.move(-25.3693,25.4901,25.3361) wall_particles[454]=new WallParticle.move(4.63524,-46.7363,-23.4652) wall_particles[455]=new WallParticle.move(2.46187,-25.7283,-29.7136) wall_particles[456]=new WallParticle.move(3.97964,-15.4439,-30.4339) wall_particles[457]=new WallParticle.move(15.7388,-51.9437,-4.72686) wall_particles[458]=new WallParticle.move(6.50572,-52.3213,-2.94155) wall_particles[459]=new WallParticle.move(-24.9106,44.0279,7.74302) wall_particles[460]=new WallParticle.move(-8.30269,15.788,34.2178) wall_particles[461]=new WallParticle.move(-12.2142,41.3781,-2.96837) wall_particles[462]=new WallParticle.move(14.397,-28.1938,16.2258) wall_particles[463]=new WallParticle.move(25.3782,-19.1877,8.53668) wall_particles[464]=new WallParticle.move(3.65847,-9.45793,-30.2353) wall_particles[465]=new WallParticle.move(28.9853,-12.0956,-6.588) wall_particles[466]=new WallParticle.move(23.5238,-35.375,8.9293) wall_particles[467]=new WallParticle.move(27.8297,-21.3747,3.59527) wall_particles[468]=new WallParticle.move(25.8462,-42.66,-4.97422) wall_particles[469]=new WallParticle.move(-26.5511,10.4026,18.1737) wall_particles[470]=new WallParticle.move(10.3707,-53.3936,-6.64851) wall_particles[471]=new WallParticle.move(28.7639,-14.4211,-11.1413) wall_particles[472]=new WallParticle.move(20.0244,1.5165,-21.2535) wall_particles[473]=new WallParticle.move(27.6108,-5.91639,-9.28413) wall_particles[474]=new WallParticle.move(3.4285,-48.663,-21.3933) wall_particles[475]=new WallParticle.move(24.1292,-0.803723,-14.9302) wall_particles[476]=new WallParticle.move(-5.48067,29.7883,33.0547) wall_particles[477]=new WallParticle.move(8.98654,-3.42078,-29.6301) wall_particles[478]=new WallParticle.move(16.3936,-2.22159,-24.75) wall_particles[479]=new WallParticle.move(-24.803,41.5784,2.30146) wall_particles[480]=new WallParticle.move(6.9202,37.7356,16.9658) wall_particles[481]=new WallParticle.move(-0.0497475,-18.0895,-29.8884) wall_particles[482]=new WallParticle.move(9.32832,36.8511,-13.7743) wall_particles[483]=new WallParticle.move(-3.91325,-49.0872,-13.0646) wall_particles[484]=new WallParticle.move(7.11362,-49.9385,1.5831) wall_particles[485]=new WallParticle.move(21.9609,-32.696,10.5312) wall_particles[486]=new WallParticle.move(22.8909,-16.6916,12.7751) wall_particles[487]=new WallParticle.move(16.2288,22.9406,-17.3027) wall_particles[488]=new WallParticle.move(-26.7551,6.50374,14.3616) wall_particles[489]=new WallParticle.move(6.9355,-36.1026,-28.3407) wall_particles[490]=new WallParticle.move(-6.18101,43.0808,6.81854) wall_particles[491]=new WallParticle.move(25.6392,-38.5437,4.78513) wall_particles[492]=new WallParticle.move(29.0634,-23.5023,-0.777761) wall_particles[493]=new WallParticle.move(14.1089,-40.2149,-25.736) wall_particles[494]=new WallParticle.move(-15.2911,6.10447,26.2269) wall_particles[495]=new WallParticle.move(-3.65526,-50.2458,-7.4199) wall_particles[496]=new WallParticle.move(-36.593,25.0481,-0.0511049) wall_particles[497]=new WallParticle.move(4.07432,40.0308,-2.80376) wall_particles[498]=new WallParticle.move(28.1401,-18.2083,2.47402) wall_particles[499]=new WallParticle.move(26.4417,-22.0296,6.53103) wall_particles[500]=new WallParticle.move(19.0236,-50.927,-9.48333) wall_particles[501]=new WallParticle.move(-23.8274,28.5871,-11.4409) wall_particles[502]=new WallParticle.move(30.2709,-22.9672,-7.17964) wall_particles[503]=new WallParticle.move(12.4494,-30.3317,-29.141) wall_particles[504]=new WallParticle.move(18.9786,-38.5139,10.6995) wall_particles[505]=new WallParticle.move(21.7332,17.9067,15.0016) wall_particles[506]=new WallParticle.move(25.4959,-41.052,-14.0211) wall_particles[507]=new WallParticle.move(18.055,-37.467,-26.0422) wall_particles[508]=new WallParticle.move(-33.6933,21.3865,14.0661) wall_particles[509]=new WallParticle.move(10.0533,-22.6846,-30.0056) wall_particles[510]=new WallParticle.move(25.3374,1.86322,-10.0871) wall_particles[511]=new WallParticle.move(-20.5361,-2.80537,15.7859) wall_particles[512]=new WallParticle.move(20.7409,21.5162,10.1245) wall_particles[513]=new WallParticle.move(28.7689,-19.7493,-15.2279) wall_particles[514]=new WallParticle.move(19.3192,20.0319,-13.6827) wall_particles[515]=new WallParticle.move(7.41576,-6.66902,-29.815) wall_particles[516]=new WallParticle.move(7.21228,17.0688,38.0953) wall_particles[517]=new WallParticle.move(28.7218,-33.6947,-8.50789) wall_particles[518]=new WallParticle.move(23.6936,-45.7968,-0.683404) wall_particles[519]=new WallParticle.move(7.07609,38.8981,-1.36921) wall_particles[520]=new WallParticle.move(29.4017,-14.3981,-5.15278) wall_particles[521]=new WallParticle.move(29.2719,-29.3991,-1.90083) wall_particles[522]=new WallParticle.move(-24.7385,35.7443,-5.22075) wall_particles[523]=new WallParticle.move(-3.43705,26.1162,35.5892) wall_particles[524]=new WallParticle.move(5.09838,-51.082,-0.237604) wall_particles[525]=new WallParticle.move(-15.7557,-1.37148,22.1151) wall_particles[526]=new WallParticle.move(-5.27886,-40.3405,-23.2632) wall_particles[527]=new WallParticle.move(19.3904,22.6279,-11.7101) wall_particles[528]=new WallParticle.move(-36.3569,22.3685,9.13134) wall_particles[529]=new WallParticle.move(29.2227,-31.1579,-6.36273) wall_particles[530]=new WallParticle.move(16.1539,-25.5686,16.3643) wall_particles[531]=new WallParticle.move(-37.0059,22.4617,1.36718) wall_particles[532]=new WallParticle.move(-7.43717,38.2593,24.9255) wall_particles[533]=new WallParticle.move(-13.3509,24.4272,32.0139) wall_particles[534]=new WallParticle.move(-32.5172,14.8764,-1.71601) wall_particles[535]=new WallParticle.move(4.99595,-52.3598,-14.238) wall_particles[536]=new WallParticle.move(-17.0898,40.7594,-2.84775) wall_particles[537]=new WallParticle.move(22.0581,-40.8184,8.14801) wall_particles[538]=new WallParticle.move(20.2705,-49.5791,-4.08364) wall_particles[539]=new WallParticle.move(-25.43,3.61255,13.3109) wall_particles[540]=new WallParticle.move(-33.7234,17.3428,10.8621) wall_particles[541]=new WallParticle.move(-8.2036,-46.4988,-5.65893) wall_particles[542]=new WallParticle.move(-8.80928,-10.7135,-27.0394) wall_particles[543]=new WallParticle.move(17.2989,9.0852,-22.1982) wall_particles[544]=new WallParticle.move(25.3708,6.55433,-0.652804) wall_particles[545]=new WallParticle.move(11.0186,-20.1324,19.9569) wall_particles[546]=new WallParticle.move(-9.36026,-43.2768,-1.85228) wall_particles[547]=new WallParticle.move(-15.5694,-16.9435,-19.7557) wall_particles[548]=new WallParticle.move(-7.11428,13.8554,-31.106) wall_particles[549]=new WallParticle.move(24.5609,11.5228,-0.0163795) wall_particles[550]=new WallParticle.move(18.5566,-1.69856,22.9732) wall_particles[551]=new WallParticle.move(-4.20299,-24.1349,16.6285) wall_particles[552]=new WallParticle.move(-18.3975,-14.3039,-16.7704) wall_particles[553]=new WallParticle.move(16.7515,10.0956,29.0994) wall_particles[554]=new WallParticle.move(-6.95853,-15.6895,19.9877) wall_particles[555]=new WallParticle.move(-22.1477,-12.2847,-1.10387) wall_particles[556]=new WallParticle.move(-23.2574,10.3474,-17.3358) wall_particles[557]=new WallParticle.move(-10.6909,10.4297,-28.4105) wall_particles[558]=new WallParticle.move(16.7074,28.3927,15.2141) wall_particles[559]=new WallParticle.move(14.0504,12.3727,33.5345) wall_particles[560]=new WallParticle.move(-9.40261,-14.4956,19.4895) wall_particles[561]=new WallParticle.move(-33.9868,35.8288,6.90343) wall_particles[562]=new WallParticle.move(-17.8814,23.7284,-19.3619) wall_particles[563]=new WallParticle.move(14.2016,34.4574,-2.62011) wall_particles[564]=new WallParticle.move(13.1938,31.5472,25.1192) wall_particles[565]=new WallParticle.move(-8.33201,-2.90746,26.8409) wall_particles[566]=new WallParticle.move(-29.4309,5.41504,-0.0895817) wall_particles[567]=new WallParticle.move(-17.6571,41.296,21.4111) wall_particles[568]=new WallParticle.move(-17.93,30.2933,28.2515) wall_particles[569]=new WallParticle.move(23.7331,-19.2664,10.9159) wall_particles[570]=new WallParticle.move(24.1517,-28.213,-24.9821) wall_particles[571]=new WallParticle.move(16.7998,-47.1135,4.61811) wall_particles[572]=new WallParticle.move(2.29891,-34.1717,-28.7235) wall_particles[573]=new WallParticle.move(-23.6754,33.2736,25.8271) wall_particles[574]=new WallParticle.move(19.3647,25.7364,-6.701) wall_particles[575]=new WallParticle.move(-6.37304,42.3799,16.2857) wall_particles[576]=new WallParticle.move(-28.3828,26.7669,-9.19392) wall_particles[577]=new WallParticle.move(-14.1931,2.96625,25.7508) wall_particles[578]=new WallParticle.move(6.6288,-23.1638,-30.0558) wall_particles[579]=new WallParticle.move(-22.6209,-1.13269,13.9793) wall_particles[580]=new WallParticle.move(-29.3202,25.1142,21.151) wall_particles[581]=new WallParticle.move(12.1403,-24.5381,-29.631) wall_particles[582]=new WallParticle.move(-34.1655,16.0689,7.88933) wall_particles[583]=new WallParticle.move(-0.280226,-40.0358,-26.859) wall_particles[584]=new WallParticle.move(-13.3295,-37.4866,-11.3179) wall_particles[585]=new WallParticle.move(16.0151,3.2679,-25.331) wall_particles[586]=new WallParticle.move(1.65148,6.24931,-31.5034) wall_particles[587]=new WallParticle.move(3.4497,-43.4546,7.79917) wall_particles[588]=new WallParticle.move(24.3024,11.0314,6.04923) wall_particles[589]=new WallParticle.move(14.7706,22.4003,-19.8685) wall_particles[590]=new WallParticle.move(-12.786,-32.186,2.04893) wall_particles[591]=new WallParticle.move(-13.7525,31.1325,29.976) wall_particles[592]=new WallParticle.move(6.40832,-29.8192,17.0318) wall_particles[593]=new WallParticle.move(24.3239,8.2496,11.1169) wall_particles[594]=new WallParticle.move(-15.0175,-5.89441,-23.7004) wall_particles[595]=new WallParticle.move(-6.01575,2.53051,-30.4677) wall_particles[596]=new WallParticle.move(14.94,32.9143,-10.1837) wall_particles[597]=new WallParticle.move(-19.333,18.7735,-20.6133) wall_particles[598]=new WallParticle.move(7.90957,5.32499,32.7532) wall_particles[599]=new WallParticle.move(-16.4253,10.5352,-24.4109) wall_particles[600]=new WallParticle.move(11.3013,2.53781,29.4819) wall_particles[601]=new WallParticle.move(-17.4699,-9.07866,-19.6259) wall_particles[602]=new WallParticle.move(-24.6628,-2.98638,-9.48808) wall_particles[603]=new WallParticle.move(-12.1027,-20.0976,13.3848) wall_particles[604]=new WallParticle.move(-13.7117,-7.64234,20.2092) wall_particles[605]=new WallParticle.move(12.6839,22.606,34.636) wall_particles[606]=new WallParticle.move(-29.6599,9.72136,-7.23771) wall_particles[607]=new WallParticle.move(-25.912,-0.925776,-8.10528) wall_particles[608]=new WallParticle.move(-14.0946,-18.5421,12.3792) wall_particles[609]=new WallParticle.move(13.946,33.812,3.20715) wall_particles[610]=new WallParticle.move(-11.4712,30.7628,-18.3955) wall_particles[611]=new WallParticle.move(7.32185,38.9392,1.94287) wall_particles[612]=new WallParticle.move(-4.73959,-21.5,-28.0246) wall_particles[613]=new WallParticle.move(20.6848,-48.2746,-13.1633) wall_particles[614]=new WallParticle.move(28.32,-23.9486,2.36176) wall_particles[615]=new WallParticle.move(22.0907,19.5086,1.91648) wall_particles[616]=new WallParticle.move(21.9342,18.5264,11.5863) wall_particles[617]=new WallParticle.move(-25.9891,28.8979,25.4599) wall_particles[618]=new WallParticle.move(-27.763,15.8863,19.8171) wall_particles[619]=new WallParticle.move(22.4944,-17.1419,-24.4578) wall_particles[620]=new WallParticle.move(-5.61677,-47.3503,-14.8359) wall_particles[621]=new WallParticle.move(16.9471,-52.4225,-10.3351) wall_particles[622]=new WallParticle.move(25.0659,-25.2217,-23.7873) wall_particles[623]=new WallParticle.move(25.0159,-14.0692,-20.0159) wall_particles[624]=new WallParticle.move(18.9043,-1.41519,-22.4449) wall_particles[625]=new WallParticle.move(8.1009,-52.6584,-14.372) wall_particles[626]=new WallParticle.move(28.4634,-30.0295,1.34424) wall_particles[627]=new WallParticle.move(8.5382,-33.1983,-28.8647) wall_particles[628]=new WallParticle.move(14.6273,-49.1984,-18.3899) wall_particles[629]=new WallParticle.move(-30.4024,38.3934,17.8831) wall_particles[630]=new WallParticle.move(18.3787,-12.5182,-26.193) wall_particles[631]=new WallParticle.move(-5.76736,20.7225,35.8034) wall_particles[632]=new WallParticle.move(-1.69185,-14.7483,22.5012) wall_particles[633]=new WallParticle.move(-20.5659,-16.1614,-5.42729) wall_particles[634]=new WallParticle.move(-19.7839,-18.4684,-6.69114) wall_particles[635]=new WallParticle.move(19.1348,14.1958,25.5642) wall_particles[636]=new WallParticle.move(18.1452,25.1528,20.1474) wall_particles[637]=new WallParticle.move(13.0646,7.41604,30.8702) wall_particles[638]=new WallParticle.move(-19.4769,7.14615,-21.2064) wall_particles[639]=new WallParticle.move(4.45667,32.9594,-19.1529) wall_particles[640]=new WallParticle.move(-16.1565,28.8421,-17.2188) wall_particles[641]=new WallParticle.move(-5.33279,23.8549,-28.1124) wall_particles[642]=new WallParticle.move(-10.9701,-16.2153,16.9832) wall_particles[643]=new WallParticle.move(-31.1283,40.2912,9.36759) wall_particles[644]=new WallParticle.move(-23.7574,-1.78929,11.2935) wall_particles[645]=new WallParticle.move(23.4431,-25.0328,10.4718) wall_particles[646]=new WallParticle.move(-23.2392,43.914,15.9698) wall_particles[647]=new WallParticle.move(-6.47635,6.42589,32.1068) wall_particles[648]=new WallParticle.move(10.6523,14.1719,36.2656) wall_particles[649]=new WallParticle.move(-8.45872,-16.4491,-26.256) wall_particles[650]=new WallParticle.move(1.98293,14.6228,-31.9665) wall_particles[651]=new WallParticle.move(24.4845,-43.3773,1.53651) wall_particles[652]=new WallParticle.move(-8.6372,-45.3789,-11.4643) wall_particles[653]=new WallParticle.move(-6.41875,-37.2009,6.81125) wall_particles[654]=new WallParticle.move(-12.3423,-14.2105,-24.0526) wall_particles[655]=new WallParticle.move(25.9318,2.97023,3.87409) wall_particles[656]=new WallParticle.move(15.8068,-17.457,19.1126) wall_particles[657]=new WallParticle.move(17.8738,-7.16351,21.36) wall_particles[658]=new WallParticle.move(0.976259,-23.2104,19.3989) wall_particles[659]=new WallParticle.move(-6.90009,7.96564,-30.255) wall_particles[660]=new WallParticle.move(21.0992,17.6318,-8.81183) wall_particles[661]=new WallParticle.move(13.8201,-18.4947,-29.3552) wall_particles[662]=new WallParticle.move(2.39004,16.8423,37.7438) wall_particles[663]=new WallParticle.move(27.6621,-35.028,0.557707) wall_particles[664]=new WallParticle.move(-32.8222,13.1919,3.0579) wall_particles[665]=new WallParticle.move(27.5994,-29.9589,-21.2138) wall_particles[666]=new WallParticle.move(7.87758,-28.5672,-30.0764) wall_particles[667]=new WallParticle.move(-4.09063,19.138,-31.4807) wall_particles[668]=new WallParticle.move(-28.582,4.0162,5.49842) wall_particles[669]=new WallParticle.move(-6.47985,42.8777,13.2032) wall_particles[670]=new WallParticle.move(28.0677,-13.3816,2.92415) wall_particles[671]=new WallParticle.move(5.92348,-25.7744,-30.1534) wall_particles[672]=new WallParticle.move(29.2435,-15.0352,-1.78185) wall_particles[673]=new WallParticle.move(18.064,-15.0693,-26.7732) wall_particles[674]=new WallParticle.move(-25.4176,23.5296,-13.321) wall_particles[675]=new WallParticle.move(-25.174,39.5922,-0.420683) wall_particles[676]=new WallParticle.move(1.76004,-50.3083,-0.162656) wall_particles[677]=new WallParticle.move(20.3135,20.4612,16.9978) wall_particles[678]=new WallParticle.move(-29.9213,31.4593,-5.30269) wall_particles[679]=new WallParticle.move(27.3012,-7.51897,3.98729) wall_particles[680]=new WallParticle.move(17.2475,-39.9305,-24.7956) wall_particles[681]=new WallParticle.move(-13.2443,7.14066,28.3144) wall_particles[682]=new WallParticle.move(16.3376,-35.0239,-27.3965) wall_particles[683]=new WallParticle.move(22.3779,19.4617,5.30277) wall_particles[684]=new WallParticle.move(26.993,-12.0084,-16.121) wall_particles[685]=new WallParticle.move(20.9924,-40.8054,-21.3592) wall_particles[686]=new WallParticle.move(5.92341,36.1006,26.4381) wall_particles[687]=new WallParticle.move(1.24111,38.8076,20.7344) wall_particles[688]=new WallParticle.move(8.0781,2.18408,-30.3146) wall_particles[689]=new WallParticle.move(-32.0548,11.7229,8.7711) wall_particles[690]=new WallParticle.move(29.7701,-20.5294,-5.84351) wall_particles[691]=new WallParticle.move(15.735,-5.29684,-25.9747) wall_particles[692]=new WallParticle.move(26.8261,-4.02407,-10.9907) wall_particles[693]=new WallParticle.move(-8.75103,22.0016,34.5976) wall_particles[694]=new WallParticle.move(17.9509,19.9518,-16.5419) wall_particles[695]=new WallParticle.move(19.1556,-25.4239,14.746) wall_particles[696]=new WallParticle.move(-22.8884,6.0062,18.7188) wall_particles[697]=new WallParticle.move(-12.7455,12.2044,31.2701) wall_particles[698]=new WallParticle.move(-3.4589,-18.3772,-28.8027) wall_particles[699]=new WallParticle.move(-0.949099,30.0038,33.7586) wall_particles[700]=new WallParticle.move(-31.6833,23.2147,-6.39035) wall_particles[701]=new WallParticle.move(-14.386,10.3234,28.9557) wall_particles[702]=new WallParticle.move(28.1418,-35.1636,-2.09917) wall_particles[703]=new WallParticle.move(3.16875,-44.3931,-25.3203) wall_particles[704]=new WallParticle.move(-7.63368,12.3888,33.9785) wall_particles[705]=new WallParticle.move(-19.0911,12.8822,-21.0281) wall_particles[706]=new WallParticle.move(7.41214,35.9498,-15.4924) wall_particles[707]=new WallParticle.move(-14.985,7.4832,-25.5078) wall_particles[708]=new WallParticle.move(14.1154,17.0353,34.6109) wall_particles[709]=new WallParticle.move(-17.7892,-23.668,-5.28133) wall_particles[710]=new WallParticle.move(19.5067,8.5042,24.2426) wall_particles[711]=new WallParticle.move(-2.55583,-19.7487,19.5531) wall_particles[712]=new WallParticle.move(-21.1599,-13.766,-7.75554) wall_particles[713]=new WallParticle.move(-20.1023,45.0172,10.8569) wall_particles[714]=new WallParticle.move(-1.23464,7.79774,34.0487) wall_particles[715]=new WallParticle.move(-22.5717,-4.99686,10.3654) wall_particles[716]=new WallParticle.move(13.7179,11.1452,-25.8618) wall_particles[717]=new WallParticle.move(-9.66987,-7.18257,23.3055) wall_particles[718]=new WallParticle.move(-25.3594,-4.03004,2.24787) wall_particles[719]=new WallParticle.move(-26.4962,18.5422,-14.2016) wall_particles[720]=new WallParticle.move(1.65463,39.993,-6.63582) wall_particles[721]=new WallParticle.move(-3.49413,-45.2786,3.36127) wall_particles[722]=new WallParticle.move(-4.03128,-13.6026,-29.1513) wall_particles[723]=new WallParticle.move(2.4693,8.91758,-31.3982) wall_particles[724]=new WallParticle.move(-2.28148,10.8367,-32.0539) wall_particles[725]=new WallParticle.move(20.7609,15.1282,-14.076) wall_particles[726]=new WallParticle.move(19.1096,3.07962,23.6603) wall_particles[727]=new WallParticle.move(0.28511,-28.4078,16.4221) wall_particles[728]=new WallParticle.move(24.6262,9.62686,-4.58868) wall_particles[729]=new WallParticle.move(15.519,-23.1794,17.6279) wall_particles[730]=new WallParticle.move(-1.65292,-36.5733,10.1999) wall_particles[731]=new WallParticle.move(-17.2423,-19.0831,-15.9043) wall_particles[732]=new WallParticle.move(-16.4036,11.935,28.0164) wall_particles[733]=new WallParticle.move(19.2081,23.9425,12.147) wall_particles[734]=new WallParticle.move(-23.4205,40.663,21.3556) wall_particles[735]=new WallParticle.move(21.8258,-38.2213,9.27707) wall_particles[736]=new WallParticle.move(29.9191,-28.6886,-7.87876) wall_particles[737]=new WallParticle.move(-33.3845,13.8431,6.39193) wall_particles[738]=new WallParticle.move(10.071,32.4921,-17.9772) wall_particles[739]=new WallParticle.move(3.81456,-1.10988,-30.8594) wall_particles[740]=new WallParticle.move(2.94951,-40.0171,-27.6136) wall_particles[741]=new WallParticle.move(27.6069,-32.4544,2.72929) wall_particles[742]=new WallParticle.move(-8.89,25.2877,33.7303) wall_particles[743]=new WallParticle.move(-16.9859,35.6095,-10.7069) wall_particles[744]=new WallParticle.move(1.9263,40.6154,11.7556) wall_particles[745]=new WallParticle.move(-31.0388,33.8722,20.1788) wall_particles[746]=new WallParticle.move(22.6742,-22.3295,11.656) wall_particles[747]=new WallParticle.move(-15.7652,1.09462,23.2986) wall_particles[748]=new WallParticle.move(-3.61847,42.5129,11.0202) wall_particles[749]=new WallParticle.move(26.1303,-19.4859,-20.9679) wall_particles[750]=new WallParticle.move(-11.5677,43.8262,3.48418) wall_particles[751]=new WallParticle.move(11.2001,-51.8025,-1.0795) wall_particles[752]=new WallParticle.move(-8.9481,42.6848,17.371) wall_particles[753]=new WallParticle.move(23.3973,4.21634,15.3591) wall_particles[754]=new WallParticle.move(-11.0462,-3.23542,-27.2481) wall_particles[755]=new WallParticle.move(-6.85017,-40.444,3.55579) wall_particles[756]=new WallParticle.move(22.4533,17.8737,-2.58199) wall_particles[757]=new WallParticle.move(5.45242,17.8195,-30.1793) wall_particles[758]=new WallParticle.move(-3.53286,-31.2885,12.6581) wall_particles[759]=new WallParticle.move(-15.9546,25.5921,30.3591) wall_particles[760]=new WallParticle.move(19.1888,-45.8647,-19.1934) wall_particles[761]=new WallParticle.move(-12.2915,-35.4695,-16.7751) wall_particles[762]=new WallParticle.move(9.81557,16.549,-27.2193) wall_particles[763]=new WallParticle.move(-1.77452,-8.01654,-30.0589) wall_particles[764]=new WallParticle.move(-31.4849,39.3011,12.451) wall_particles[765]=new WallParticle.move(-14.6928,-11.71,16.524) wall_particles[766]=new WallParticle.move(9.50137,37.9471,-5.22488) wall_particles[767]=new WallParticle.move(-21.1333,26.5243,-15.0268) wall_particles[768]=new WallParticle.move(-7.30455,1.96082,29.5776) wall_particles[769]=new WallParticle.move(8.67519,35.8604,22.097) wall_particles[770]=new WallParticle.move(27.671,-27.1946,3.37324) wall_particles[771]=new WallParticle.move(-27.4073,0.924098,4.42513) wall_particles[772]=new WallParticle.move(17.0202,3.015,25.8406) wall_particles[773]=new WallParticle.move(-20.5961,-13.4575,-10.2338) wall_particles[774]=new WallParticle.move(-22.2842,-6.5433,-13.8736) wall_particles[775]=new WallParticle.move(-8.07244,-24.4303,13.8193) wall_particles[776]=new WallParticle.move(17.4889,30.2385,-5.94212) wall_particles[777]=new WallParticle.move(-14.6019,18.5247,-25.2836) wall_particles[778]=new WallParticle.move(-7.35092,21.3818,-28.9229) wall_particles[779]=new WallParticle.move(-35.6437,32.1393,9.65972) wall_particles[780]=new WallParticle.move(-11.4192,-18.9581,-23.4638) wall_particles[781]=new WallParticle.move(7.05507,12.4057,-30.2004) wall_particles[782]=new WallParticle.move(1.56768,-44.3567,6.09007) wall_particles[783]=new WallParticle.move(-24.8751,33.4253,-7.60153) wall_particles[784]=new WallParticle.move(21.6165,6.80967,20.108) wall_particles[785]=new WallParticle.move(2.17244,-18.7986,21.3085) wall_particles[786]=new WallParticle.move(-15.6495,34.9813,27.4117) wall_particles[787]=new WallParticle.move(23.0625,11.8574,-9.4325) wall_particles[788]=new WallParticle.move(-2.62325,-41.3501,7.19359) wall_particles[789]=new WallParticle.move(-15.5533,-24.6828,-14.3613) wall_particles[790]=new WallParticle.move(24.1578,7.2423,-9.76462) wall_particles[791]=new WallParticle.move(16.8893,-12.6043,20.3138) wall_particles[792]=new WallParticle.move(15.188,31.6287,8.12007) wall_particles[793]=new WallParticle.move(16.1455,21.1468,31.0071) wall_particles[794]=new WallParticle.move(-24.7574,2.1076,-12.7307) wall_particles[795]=new WallParticle.move(-6.36046,32.7906,-18.6797) wall_particles[796]=new WallParticle.move(-1.00015,-10.5897,25.144) wall_particles[797]=new WallParticle.move(-19.489,-16.6732,2.57648) wall_particles[798]=new WallParticle.move(-18.0544,-22.0545,-10.9376) wall_particles[799]=new WallParticle.move(-17.7641,-1.03901,-21.4721) wall_particles[800]=new WallParticle.move(-24.9248,-4.14545,4.92753) wall_particles[801]=new WallParticle.move(25.3624,-36.9625,-20.4258) wall_particles[802]=new WallParticle.move(-2.94082,27.6145,-24.7203) wall_particles[803]=new WallParticle.move(-2.16784,2.37512,31.6607) wall_particles[804]=new WallParticle.move(-22.8137,15.4439,-17.6161) wall_particles[805]=new WallParticle.move(4.0461,38.8568,-11.7522) wall_particles[806]=new WallParticle.move(-4.71679,-6.54611,26.6465) wall_particles[807]=new WallParticle.move(-24.1279,-7.17876,1.04543) wall_particles[808]=new WallParticle.move(-29.2963,10.469,13.6775) wall_particles[809]=new WallParticle.move(14.131,-53.3182,-9.70733) wall_particles[810]=new WallParticle.move(-12.2622,-32.7626,-17.9348) wall_particles[811]=new WallParticle.move(-0.994744,40.4105,-5.85878) wall_particles[812]=new WallParticle.move(26.6256,-10.4511,7.80676) wall_particles[813]=new WallParticle.move(19.815,25.0407,2.59412) wall_particles[814]=new WallParticle.move(7.84845,14.1415,37.3438) wall_particles[815]=new WallParticle.move(5.81881,4.8232,-30.7315) wall_particles[816]=new WallParticle.move(3.2574,37.274,24.8545) wall_particles[817]=new WallParticle.move(0.0236623,34.8035,29.2224) wall_particles[818]=new WallParticle.move(-33.9779,23.1787,-3.79269) wall_particles[819]=new WallParticle.move(26.575,-24.6744,-21.4804) wall_particles[820]=new WallParticle.move(-29.3737,15.4421,17.3645) wall_particles[821]=new WallParticle.move(11.3847,-19.6235,-30.1382) wall_particles[822]=new WallParticle.move(27.8523,-37.7921,-4.36377) wall_particles[823]=new WallParticle.move(-1.41871,-12.78,-29.9473) wall_particles[824]=new WallParticle.move(20.8162,-36.5957,-24.5736) wall_particles[825]=new WallParticle.move(-7.62337,-29.6153,-24.6813) wall_particles[826]=new WallParticle.move(23.5535,7.57052,14.4974) wall_particles[827]=new WallParticle.move(9.72538,-30.0764,16.4629) wall_particles[828]=new WallParticle.move(-11.6643,-38.376,-3.04582) wall_particles[829]=new WallParticle.move(-13.8114,-2.93864,-25.0319) wall_particles[830]=new WallParticle.move(14.7003,19.5366,-21.6285) wall_particles[831]=new WallParticle.move(23.3414,14.1571,4.78649) wall_particles[832]=new WallParticle.move(-16.3426,28.8369,29.3048) wall_particles[833]=new WallParticle.move(-11.7866,-34.9235,1.11339) wall_particles[834]=new WallParticle.move(7.44257,33.2744,31.0321) wall_particles[835]=new WallParticle.move(25.4302,-24.4902,7.80712) wall_particles[836]=new WallParticle.move(-13.6397,-34.9348,-13.4264) wall_particles[837]=new WallParticle.move(3.49285,3.59801,-31.4568) wall_particles[838]=new WallParticle.move(14.6398,6.22826,-26.4802) wall_particles[839]=new WallParticle.move(-15.1826,-15.3626,12.9695) wall_particles[840]=new WallParticle.move(-26.8723,-0.42876,-4.94618) wall_particles[841]=new WallParticle.move(-14.2072,31.0889,-16.5121) wall_particles[842]=new WallParticle.move(11.5817,35.8747,1.80063) wall_particles[843]=new WallParticle.move(12.6673,25.6877,33.6078) wall_particles[844]=new WallParticle.move(-12.1051,-5.81425,22.4566) wall_particles[845]=new WallParticle.move(5.1202,30.8624,-20.8785) wall_particles[846]=new WallParticle.move(-23.6462,29.9635,26.6028) wall_particles[847]=new WallParticle.move(-19.682,-8.92699,-17.162) wall_particles[848]=new WallParticle.move(6.91612,-6.98791,27.2369) wall_particles[849]=new WallParticle.move(-15.6222,-23.7025,5.34947) wall_particles[850]=new WallParticle.move(-22.6228,20.5472,26.0056) wall_particles[851]=new WallParticle.move(-17.5153,21.4196,-21.3204) wall_particles[852]=new WallParticle.move(15.6256,32.934,-7.02588) wall_particles[853]=new WallParticle.move(-35.3059,26.9007,12.6813) wall_particles[854]=new WallParticle.move(4.55365,5.60425,33.3573) wall_particles[855]=new WallParticle.move(23.1075,4.17226,-14.3139) wall_particles[856]=new WallParticle.move(-6.65868,40.364,-5.26967) wall_particles[857]=new WallParticle.move(20.0777,24.7748,5.85442) wall_particles[858]=new WallParticle.move(-9.42322,-37.3111,-20.0518) wall_particles[859]=new WallParticle.move(-4.11774,-48.2869,-0.0145744) wall_particles[860]=new WallParticle.move(-35.6045,20.6225,0.2291) wall_particles[861]=new WallParticle.move(-28.7532,8.40962,12.4246) wall_particles[862]=new WallParticle.move(21.982,-4.5097,-18.7947) wall_particles[863]=new WallParticle.move(-25.7841,41.195,19.245) wall_particles[864]=new WallParticle.move(26.8938,-16.7589,-19.34) wall_particles[865]=new WallParticle.move(-13.0078,-26.9657,-18.8858) wall_particles[866]=new WallParticle.move(26.0506,-5.24572,8.43285) wall_particles[867]=new WallParticle.move(4.64403,39.072,13.0776) wall_particles[868]=new WallParticle.move(-15.1257,-32.1925,-8.86622) wall_particles[869]=new WallParticle.move(25.4916,-2.74107,10.2553) wall_particles[870]=new WallParticle.move(-28.3999,42.2822,14.1845) wall_particles[871]=new WallParticle.move(-30.8776,15.2864,-7.80285) wall_particles[872]=new WallParticle.move(-14.9953,42.0188,-1.01507) wall_particles[873]=new WallParticle.move(13.7831,-45.3142,-22.2085) wall_particles[874]=new WallParticle.move(-31.3165,29.0253,-5.54895) wall_particles[875]=new WallParticle.move(-30.1917,28.4981,21.7556) wall_particles[876]=new WallParticle.move(-22.5142,3.80991,17.6234) wall_particles[877]=new WallParticle.move(18.8844,-20.9319,-26.9721) wall_particles[878]=new WallParticle.move(20.6122,-22.5867,-26.2591) wall_particles[879]=new WallParticle.move(19.4819,-25.7896,-27.2516) wall_particles[880]=new WallParticle.move(-17.7348,-6.79512,16.292) wall_particles[881]=new WallParticle.move(-6.37206,27.0198,34.2318) wall_particles[882]=new WallParticle.move(-4.63513,11.2783,34.88) wall_particles[883]=new WallParticle.move(8.40721,-12.2168,24.375) wall_particles[884]=new WallParticle.move(-15.3378,16.1978,30.4038) wall_particles[885]=new WallParticle.move(7.30952,-39.3781,11.539) wall_particles[886]=new WallParticle.move(-15.9313,-28.8171,-5.06776) wall_particles[887]=new WallParticle.move(-29.4145,42.3467,9.78041) wall_particles[888]=new WallParticle.move(-35.66,32.046,4.48827) wall_particles[889]=new WallParticle.move(-11.1909,20.178,33.3793) wall_particles[890]=new WallParticle.move(-17.1773,15.2598,28.3588) wall_particles[891]=new WallParticle.move(19.3488,11.8156,-18.2276) wall_particles[892]=new WallParticle.move(26.9034,-1.0318,-5.80657) wall_particles[893]=new WallParticle.move(1.84115,41.284,8.4703) wall_particles[894]=new WallParticle.move(22.9868,13.3641,14.3436) wall_particles[895]=new WallParticle.move(-22.393,44.0691,6.81655) wall_particles[896]=new WallParticle.move(-0.600889,18.0299,37.2271) wall_particles[897]=new WallParticle.move(-2.12382,-47.8342,1.76307) wall_particles[898]=new WallParticle.move(-8.37749,30.8665,31.4575) wall_particles[899]=new WallParticle.move(21.4088,-47.1993,0.849013) wall_particles[900]=new WallParticle.move(-1.53065,37.2468,24.6827) wall_particles[901]=new WallParticle.move(24.1472,1.79906,-12.9941) wall_particles[902]=new WallParticle.move(-14.606,44.5245,8.58676) wall_particles[903]=new WallParticle.move(4.48579,-20.2843,-30.4709) wall_particles[904]=new WallParticle.move(16.5939,-9.95723,-26.5256) wall_particles[905]=new WallParticle.move(-8.1308,-24.9362,-25.3076) wall_particles[906]=new WallParticle.move(23.4925,-6.07762,-17.8082) wall_particles[907]=new WallParticle.move(28.7909,-12.7229,-0.34412) wall_particles[908]=new WallParticle.move(4.98275,30.5977,34.0895) wall_particles[909]=new WallParticle.move(-28.4351,12.3363,16.5279) wall_particles[910]=new WallParticle.move(-8.81055,32.7355,-17.789) wall_particles[911]=new WallParticle.move(14.0515,33.5314,6.58226) wall_particles[912]=new WallParticle.move(-15.0565,-20.0113,9.42002) wall_particles[913]=new WallParticle.move(-10.1104,21.9404,-26.9787) wall_particles[914]=new WallParticle.move(-30.8408,12.6777,-6.2546) wall_particles[915]=new WallParticle.move(-5.92789,42.9295,3.67445) wall_particles[916]=new WallParticle.move(10.3382,21.3808,36.4563) wall_particles[917]=new WallParticle.move(-16.2563,-5.69865,18.532) wall_particles[918]=new WallParticle.move(-10.6172,-18.5409,15.8011) wall_particles[919]=new WallParticle.move(-24.3535,-5.53499,-7.08961) wall_particles[920]=new WallParticle.move(-16.8641,-6.39023,-21.4529) wall_particles[921]=new WallParticle.move(13.2303,5.17884,29.436) wall_particles[922]=new WallParticle.move(-36.4424,25.2376,9.91517) wall_particles[923]=new WallParticle.move(9.06317,2.68383,31.2084) wall_particles[924]=new WallParticle.move(-18.699,15.8709,-22.2572) wall_particles[925]=new WallParticle.move(16.0219,30.9029,-12.3928) wall_particles[926]=new WallParticle.move(-13.4082,-37.4292,-8.36334) wall_particles[927]=new WallParticle.move(16.5241,17.4713,-20.5863) wall_particles[928]=new WallParticle.move(25.2598,5.73889,9.05369) wall_particles[929]=new WallParticle.move(-15.0151,41.9189,20.4298) wall_particles[930]=new WallParticle.move(-10.8902,29.885,31.378) wall_particles[931]=new WallParticle.move(-8.96721,-28.3663,9.92748) wall_particles[932]=new WallParticle.move(8.61919,-19.5502,20.7541) wall_particles[933]=new WallParticle.move(-9.02612,39.3671,-6.8352) wall_particles[934]=new WallParticle.move(18.273,22.3028,25.2298) wall_particles[935]=new WallParticle.move(-7.28951,39.9386,22.1017) wall_particles[936]=new WallParticle.move(11.4838,-42.8144,9.48803) wall_particles[937]=new WallParticle.move(-5.71396,-2.32378,-29.7108) wall_particles[938]=new WallParticle.move(-19.1822,30.9866,-13.3302) wall_particles[939]=new WallParticle.move(-11.6515,-40.2558,-12.0545) wall_particles[940]=new WallParticle.move(10.0748,-14.1848,-30.2251) wall_particles[941]=new WallParticle.move(24.423,-40.5557,6.21445) wall_particles[942]=new WallParticle.move(15.7502,-29.9216,-28.2902) wall_particles[943]=new WallParticle.move(19.8405,0.418234,21.9265) wall_particles[944]=new WallParticle.move(-0.826198,-42.241,-25.8057) wall_particles[945]=new WallParticle.move(13.7718,-52.9838,-7.10834) wall_particles[946]=new WallParticle.move(-3.02805,16.7345,36.3569) wall_particles[947]=new WallParticle.move(-36.4802,21.0899,6.11544) wall_particles[948]=new WallParticle.move(21.9052,-11.8256,15.8223) wall_particles[949]=new WallParticle.move(23.2674,-47.0903,-8.39863) wall_particles[950]=new WallParticle.move(22.788,-47.5321,-5.03476) wall_particles[951]=new WallParticle.move(21.4685,21.8741,7.28262) wall_particles[952]=new WallParticle.move(9.94009,-32.4824,15.3177) wall_particles[953]=new WallParticle.move(24.7148,-45.1149,-9.94986) wall_particles[954]=new WallParticle.move(28.5925,-22.2082,-16.549) wall_particles[955]=new WallParticle.move(6.02806,-17.2694,-30.3858) wall_particles[956]=new WallParticle.move(-15.5813,-19.4639,-19.0061) wall_particles[957]=new WallParticle.move(-1.05492,-34.3994,-27.7112) wall_particles[958]=new WallParticle.move(7.42827,31.5122,33.4738) wall_particles[959]=new WallParticle.move(9.94567,-53.3585,-11.6131) wall_particles[960]=new WallParticle.move(29.3198,-25.5372,-15.2395) wall_particles[961]=new WallParticle.move(0.760179,-30.8049,15.0567) wall_particles[962]=new WallParticle.move(-29.3173,6.21905,3.13433) wall_particles[963]=new WallParticle.move(-12.367,1.35576,26.6385) wall_particles[964]=new WallParticle.move(7.88712,28.8204,-21.1099) wall_particles[965]=new WallParticle.move(11.9966,35.1498,8.34555) wall_particles[966]=new WallParticle.move(-8.6415,34.9001,-15.3696) wall_particles[967]=new WallParticle.move(-26.0314,1.63991,-10.1827) wall_particles[968]=new WallParticle.move(-17.3048,-18.1329,7.59393) wall_particles[969]=new WallParticle.move(6.96725,0.52478,30.1029) wall_particles[970]=new WallParticle.move(-36.7714,26.9608,7.1304) wall_particles[971]=new WallParticle.move(17.4368,28.1567,-11.2992) wall_particles[972]=new WallParticle.move(-16.1647,15.7474,-24.4279) wall_particles[973]=new WallParticle.move(-22.5957,-8.65709,-8.20083) wall_particles[974]=new WallParticle.move(-7.74143,-19.719,17.1113) wall_particles[975]=new WallParticle.move(-19.3861,2.1488,-20.5396) wall_particles[976]=new WallParticle.move(-18.5457,-3.55098,-21.0444) wall_particles[977]=new WallParticle.move(-7.19449,-26.5273,12.2633) wall_particles[978]=new WallParticle.move(-10.6882,26.629,32.4574) wall_particles[979]=new WallParticle.move(23.5186,12.9403,11.4157) wall_particles[980]=new WallParticle.move(3.38984,23.0257,-28.453) wall_particles[981]=new WallParticle.move(-10.5514,-8.96862,-26.3778) wall_particles[982]=new WallParticle.move(-14.4121,-34.506,-7.558) wall_particles[983]=new WallParticle.move(-15.0609,43.5195,17.6548) wall_particles[984]=new WallParticle.move(25.0943,2.72674,10.0906) wall_particles[985]=new WallParticle.move(18.8177,6.19083,-21.0842) wall_particles[986]=new WallParticle.move(-6.98821,-5.32745,-29.0386) wall_particles[987]=new WallParticle.move(-10.4577,-40.674,-15.3777) wall_particles[988]=new WallParticle.move(-25.4625,7.38354,17.1378) wall_particles[989]=new WallParticle.move(2.93557,-31.4144,-28.7337) wall_particles[990]=new WallParticle.move(5.06021,18.9953,38.1312) wall_particles[991]=new WallParticle.move(12.1536,17.0221,36.3374) wall_particles[992]=new WallParticle.move(-19.4407,44.859,8.18972) wall_particles[993]=new WallParticle.move(12.2102,27.1622,-19.2429) wall_particles[994]=new WallParticle.move(20.2673,-27.972,13.133) wall_particles[995]=new WallParticle.move(0.16245,-9.72337,-30.0601) wall_particles[996]=new WallParticle.move(-3.876,39.8744,-7.26389) wall_particles[997]=new WallParticle.move(29.2717,-18.263,-0.433904) wall_particles[998]=new WallParticle.move(-10.09,37.696,25.8229) wall_particles[999]=new WallParticle.move(25.4118,-13.2957,8.67387) wall_particles[1000]=new WallParticle.move(28.5818,-11.8863,-9.85928) wall_particles[1001]=new WallParticle.move(-0.337022,41.9775,3.41522) wall_particles[1002]=new WallParticle.move(-14.8186,37.119,-9.31243) wall_particles[1003]=new WallParticle.move(-8.74015,-42.7191,-16.6125) wall_particles[1004]=new WallParticle.move(-8.67162,43.5542,11.3823) wall_particles[1005]=new WallParticle.move(-35.4284,18.0767,2.47146) wall_particles[1006]=new WallParticle.move(12.8559,0.576691,-28.1167) wall_particles[1007]=new WallParticle.move(29.1169,-34.1858,-11.0642) wall_particles[1008]=new WallParticle.move(8.48696,35.2488,25.2532) wall_particles[1009]=new WallParticle.move(-10.2202,3.13811,28.3534) wall_particles[1010]=new WallParticle.move(-20.6883,41.9724,20.199) wall_particles[1011]=new WallParticle.move(0.660204,-15.3674,-30.1362) wall_particles[1012]=new WallParticle.move(-18.4799,-15.3825,8.40766) wall_particles[1013]=new WallParticle.move(-27.2351,4.58361,-9.33044) wall_particles[1014]=new WallParticle.move(-18.7482,28.9693,-15.2196) wall_particles[1015]=new WallParticle.move(9.37038,37.639,-2.12188) wall_particles[1016]=new WallParticle.move(-17.9785,21.1295,29.3244) wall_particles[1017]=new WallParticle.move(18.1502,27.8642,-8.14901) wall_particles[1018]=new WallParticle.move(-36.462,30.41,6.98826) wall_particles[1019]=new WallParticle.move(3.65479,0.677955,30.76) wall_particles[1020]=new WallParticle.move(-20.7456,-10.7977,-12.5542) wall_particles[1021]=new WallParticle.move(16.2238,5.41871,27.922) wall_particles[1022]=new WallParticle.move(-6.50678,-22.8567,15.966) wall_particles[1023]=new WallParticle.move(-21.6677,-8.96553,-11.3833) wall_particles[1024]=new WallParticle.move(3.09344,20.1794,-30.3149) wall_particles[1025]=new WallParticle.move(23.0119,17.1806,0.766897) wall_particles[1026]=new WallParticle.move(-26.4364,29.316,-9.50872) wall_particles[1027]=new WallParticle.move(-4.28094,-28.1129,13.4129) wall_particles[1028]=new WallParticle.move(24.244,1.82382,13.3549) wall_particles[1029]=new WallParticle.move(-12.1202,43.7712,15.9912) wall_particles[1030]=new WallParticle.move(-9.18217,-38.7468,1.54325) wall_particles[1031]=new WallParticle.move(-9.53137,-6.10723,-27.7727) wall_particles[1032]=new WallParticle.move(20.554,6.9579,-18.7024) wall_particles[1033]=new WallParticle.move(-10.9111,-38.2489,-17.7006) wall_particles[1034]=new WallParticle.move(-5.25496,-8.06496,-29.2862) wall_particles[1035]=new WallParticle.move(-12.1886,-39.6334,-6.20357) wall_particles[1036]=new WallParticle.move(-22.7807,43.036,3.65968) wall_particles[1037]=new WallParticle.move(9.70181,19.0608,37.5367) wall_particles[1038]=new WallParticle.move(6.83816,37.317,20.2111) wall_particles[1039]=new WallParticle.move(-28.574,30.1843,24.0667) wall_particles[1040]=new WallParticle.move(27.4296,-10.8724,5.17606) wall_particles[1041]=new WallParticle.move(21.6515,-44.9014,4.96365) wall_particles[1042]=new WallParticle.move(17.4054,-48.5415,-18.0895) wall_particles[1043]=new WallParticle.move(-5.81688,-32.4835,-25.1158) wall_particles[1044]=new WallParticle.move(-27.3937,31.1333,-7.66075) wall_particles[1045]=new WallParticle.move(27.5236,-4.19302,-4.60638) wall_particles[1046]=new WallParticle.move(24.3557,-14.4619,11.4814) wall_particles[1047]=new WallParticle.move(0.517152,-45.0502,-24.802) wall_particles[1048]=new WallParticle.move(15.2491,0.678735,-25.9632) wall_particles[1049]=new WallParticle.move(13.3347,-40.7487,11.3824) wall_particles[1050]=new WallParticle.move(-29.8091,33.5147,-2.96246) wall_particles[1051]=new WallParticle.move(26.1662,-38.2809,-17.715) wall_particles[1052]=new WallParticle.move(22.607,-14.5484,-22.5131) wall_particles[1053]=new WallParticle.move(-25.1308,11.9337,20.8314) wall_particles[1054]=new WallParticle.move(10.4091,-1.6916,27.9559) wall_particles[1055]=new WallParticle.move(-15.7352,4.76199,-24.544) wall_particles[1056]=new WallParticle.move(-31.8852,19.6118,16.2725) wall_particles[1057]=new WallParticle.move(-11.0831,-26.6856,9.26036) wall_particles[1058]=new WallParticle.move(-12.3101,7.38393,-27.3883) wall_particles[1059]=new WallParticle.move(-10.8168,23.9928,-25.162) wall_particles[1060]=new WallParticle.move(0.927924,-6.11042,27.9917) wall_particles[1061]=new WallParticle.move(16.0616,23.9275,29.4586) wall_particles[1062]=new WallParticle.move(-25.9981,12.6389,-14.5293) wall_particles[1063]=new WallParticle.move(-22.9728,-9.44902,2.59432) wall_particles[1064]=new WallParticle.move(9.47958,37.2503,6.87542) wall_particles[1065]=new WallParticle.move(-0.98088,38.7457,-11.6122) wall_particles[1066]=new WallParticle.move(-17.3285,-2.62696,19.6895) wall_particles[1067]=new WallParticle.move(7.54884,23.1504,37.4577) wall_particles[1068]=new WallParticle.move(20.4753,-22.7476,14.0915) wall_particles[1069]=new WallParticle.move(-31.473,10.3602,-1.001) wall_particles[1070]=new WallParticle.move(27.9652,-32.9673,-20.3459) wall_particles[1071]=new WallParticle.move(7.12938,-0.842266,-30.3836) wall_particles[1072]=new WallParticle.move(-16.1259,19.6992,30.4077) wall_particles[1073]=new WallParticle.move(-10.1668,-32.8445,-20.5777) wall_particles[1074]=new WallParticle.move(20.0979,-17.9019,-26.2187) wall_particles[1075]=new WallParticle.move(23.2555,6.9159,-12.5383) wall_particles[1076]=new WallParticle.move(-3.34855,3.11588,-31.2205) wall_particles[1077]=new WallParticle.move(6.93777,-24.2987,18.8552) wall_particles[1078]=new WallParticle.move(24.7465,-3.01406,13.1634) wall_particles[1079]=new WallParticle.move(-7.44872,-0.380768,-29.5051) wall_particles[1080]=new WallParticle.move(-15.3787,-27.1644,-13.4413) wall_particles[1081]=new WallParticle.move(21.7471,11.7695,21.0296) wall_particles[1082]=new WallParticle.move(10.3034,24.665,-22.7907) wall_particles[1083]=new WallParticle.move(-9.43027,-32.1934,6.33272) wall_particles[1084]=new WallParticle.move(14.8844,-12.2779,22.0797) wall_particles[1085]=new WallParticle.move(14.6027,27.6094,-16.9897) wall_particles[1086]=new WallParticle.move(18.2445,-51.2184,-6.12536) wall_particles[1087]=new WallParticle.move(-1.3764,38.7739,21.7775) wall_particles[1088]=new WallParticle.move(-30.484,26.2297,-7.32268) wall_particles[1089]=new WallParticle.move(13.0517,-32.8507,14.4088) wall_particles[1090]=new WallParticle.move(26.6539,1.52285,-3.62451) wall_particles[1091]=new WallParticle.move(-30.7057,40.0746,15.0588) wall_particles[1092]=new WallParticle.move(-8.35745,33.3715,29.3746) wall_particles[1093]=new WallParticle.move(-35.6705,29.8517,1.98208) wall_particles[1094]=new WallParticle.move(-6.82628,-48.1426,-4.46454) wall_particles[1095]=new WallParticle.move(17.3182,-26.9791,-28.0412) wall_particles[1096]=new WallParticle.move(24.505,-44.0856,-13.0011) wall_particles[1097]=new WallParticle.move(13.2781,-5.54286,-27.9591) wall_particles[1098]=new WallParticle.move(-0.800679,27.432,35.7298) wall_particles[1099]=new WallParticle.move(-24.7047,44.6298,10.827) wall_particles[1100]=new WallParticle.move(1.65556,23.4793,37.1961) wall_particles[1101]=new WallParticle.move(9.16615,-52.7066,-3.67496) wall_particles[1102]=new WallParticle.move(23.2552,-8.93177,-19.8499) wall_particles[1103]=new WallParticle.move(1.60391,41.1523,-0.709169) wall_particles[1104]=new WallParticle.move(-27.1611,41.4226,4.71692) wall_particles[1105]=new WallParticle.move(17.4243,-6.92639,-24.7508) wall_particles[1106]=new WallParticle.move(-31.4278,10.4809,2.02097) wall_particles[1107]=new WallParticle.move(5.59874,34.5892,29.4582) wall_particles[1108]=new WallParticle.move(20.7199,22.3604,0.7318) wall_particles[1109]=new WallParticle.move(-0.721047,-51.634,-7.6034) wall_particles[1110]=new WallParticle.move(27.7474,-4.73173,-1.21209) wall_particles[1111]=new WallParticle.move(8.20596,-41.8808,-26.3085) wall_particles[1112]=new WallParticle.move(-28.3649,18.0588,-12.3065) wall_particles[1113]=new WallParticle.move(-10.7993,5.2319,-28.3509) wall_particles[1114]=new WallParticle.move(21.642,-44.5724,-17.5018) wall_particles[1115]=new WallParticle.move(18.6407,-30.69,13.0741) wall_particles[1116]=new WallParticle.move(2.01992,41.323,2.57753) wall_particles[1117]=new WallParticle.move(-19.6734,5.47985,22.5921) wall_particles[1118]=new WallParticle.move(-9.69182,11.0757,32.3863) wall_particles[1119]=new WallParticle.move(9.25628,-8.28583,-29.3735) wall_particles[1120]=new WallParticle.move(12.5858,-51.2233,-16.5956) wall_particles[1121]=new WallParticle.move(-29.1347,7.00086,9.18107) wall_particles[1122]=new WallParticle.move(20.6065,19.8342,-7.51945) wall_particles[1123]=new WallParticle.move(-22.1655,33.7101,-9.00225) wall_particles[1124]=new WallParticle.move(-37.3693,26.5941,4.59474) wall_particles[1125]=new WallParticle.move(25.6929,-3.76908,-13.9541) wall_particles[1126]=new WallParticle.move(19.0026,19.0938,26.4039) wall_particles[1127]=new WallParticle.move(-12.7477,14.9073,32.0307) wall_particles[1128]=new WallParticle.move(-27.4208,43.5086,11.9926) wall_particles[1129]=new WallParticle.move(-3.18699,42.5312,8.60148) wall_particles[1130]=new WallParticle.move(-28.132,32.9066,24.6169) wall_particles[1131]=new WallParticle.move(3.49353,-52.6962,-11.3188) wall_particles[1132]=new WallParticle.move(-1.67671,6.22937,-31.4072) wall_particles[1133]=new WallParticle.move(0.399966,-24.0261,-29.3401) wall_particles[1134]=new WallParticle.move(-6.154,17.9269,35.5175) wall_particles[1135]=new WallParticle.move(30.2931,-26.1682,-6.0206) wall_particles[1136]=new WallParticle.move(-10.6611,5.90604,29.6461) wall_particles[1137]=new WallParticle.move(2.76875,34.0331,30.8574) wall_particles[1138]=new WallParticle.move(-20.7616,35.047,26.1058) wall_particles[1139]=new WallParticle.move(12.3691,16.8647,-25.0528) wall_particles[1140]=new WallParticle.move(-18.0282,33.6402,27.2093) wall_particles[1141]=new WallParticle.move(18.0465,-49.8604,-15.0202) wall_particles[1142]=new WallParticle.move(-5.2423,-48.7676,-9.81878) wall_particles[1143]=new WallParticle.move(15.8151,-21.3611,-28.4792) wall_particles[1144]=new WallParticle.move(-4.13899,-49.9814,-4.80343) wall_particles[1145]=new WallParticle.move(21.7809,-9.82448,-22.1227) wall_particles[1146]=new WallParticle.move(3.46179,-36.5055,12.653) wall_particles[1147]=new WallParticle.move(17.5526,-31.8579,-27.5876) wall_particles[1148]=new WallParticle.move(7.97744,-46.6563,-22.986) wall_particles[1149]=new WallParticle.move(21.9574,1.56417,-18.4809) wall_particles[1150]=new WallParticle.move(1.95158,31.5556,32.8242) wall_particles[1151]=new WallParticle.move(19.8262,16.5405,24.0552) wall_particles[1152]=new WallParticle.move(21.1425,19.447,-4.15079) wall_particles[1153]=new WallParticle.move(30.1351,-28.5349,-11.3038) wall_particles[1154]=new WallParticle.move(-32.7971,17.5518,-3.74689) wall_particles[1155]=new WallParticle.move(26.4566,-34.8351,-22.2839) wall_particles[1156]=new WallParticle.move(14.376,-5.17107,25.4197) wall_particles[1157]=new WallParticle.move(-4.94864,-32.8058,10.3176) wall_particles[1158]=new WallParticle.move(7.90159,18.4624,-28.1581) wall_particles[1159]=new WallParticle.move(22.7744,14.9959,-4.42628) wall_particles[1160]=new WallParticle.move(-5.99545,-43.7501,2.87679) wall_particles[1161]=new WallParticle.move(-16.0381,-11.0052,-20.7036) wall_particles[1162]=new WallParticle.move(24.6733,8.62,4.77054) wall_particles[1163]=new WallParticle.move(-9.22612,41.0987,20.3639) wall_particles[1164]=new WallParticle.move(-0.456933,-4.90964,-30.7715) wall_particles[1165]=new WallParticle.move(8.96855,13.4139,-28.5953) wall_particles[1166]=new WallParticle.move(-3.27727,-26.8861,-27.7631) wall_particles[1167]=new WallParticle.move(-11.202,-41.9725,-7.40757) wall_particles[1168]=new WallParticle.move(-1.95778,-37.1514,-26.7077) wall_particles[1169]=new WallParticle.move(-27.324,0.0473684,0.965773) wall_particles[1170]=new WallParticle.move(-23.4046,2.06406,14.7193) wall_particles[1171]=new WallParticle.move(11.15,34.0269,20.2679) wall_particles[1172]=new WallParticle.move(-6.19625,-1.18097,28.6497) wall_particles[1173]=new WallParticle.move(0.384072,24.2417,-28.2076) wall_particles[1174]=new WallParticle.move(11.7518,36.8384,-7.16889) wall_particles[1175]=new WallParticle.move(-13.2853,-10.1969,19.0355) wall_particles[1176]=new WallParticle.move(-33.1401,36.3692,12.6526) wall_particles[1177]=new WallParticle.move(15.0116,30.1676,20.6727) wall_particles[1178]=new WallParticle.move(8.80452,9.33311,34.5586) wall_particles[1179]=new WallParticle.move(-15.2002,21.5635,-23.6439) wall_particles[1180]=new WallParticle.move(4.59954,37.6045,-14.2773) wall_particles[1181]=new WallParticle.move(-10.8053,-23.2044,12.2671) wall_particles[1182]=new WallParticle.move(-23.5216,-3.72575,-12.7781) wall_particles[1183]=new WallParticle.move(-19.5437,-16.6429,-11.3833) wall_particles[1184]=new WallParticle.move(15.1756,0.315538,25.5281) wall_particles[1185]=new WallParticle.move(19.8721,-6.76877,-22.5609) wall_particles[1186]=new WallParticle.move(-30.1053,39.5075,4.43114) wall_particles[1187]=new WallParticle.move(-6.51922,41.4904,-2.27827) wall_particles[1188]=new WallParticle.move(-23.1929,38.3025,23.5332) wall_particles[1189]=new WallParticle.move(29.5382,-20.7941,-2.50579) wall_particles[1190]=new WallParticle.move(-2.8157,-24.3775,-28.3755) wall_particles[1191]=new WallParticle.move(-3.30477,16.2435,-32.3924) wall_particles[1192]=new WallParticle.move(18.9379,-32.8573,12.2382) wall_particles[1193]=new WallParticle.move(7.93808,-11.3287,-30.2933) wall_particles[1194]=new WallParticle.move(18.3752,3.35342,-22.6773) wall_particles[1195]=new WallParticle.move(10.3026,29.6245,33.2479) wall_particles[1196]=new WallParticle.move(-16.7148,33.2591,-13.0125) wall_particles[1197]=new WallParticle.move(12.2996,-43.0584,-24.4832) wall_particles[1198]=new WallParticle.move(-22.8039,10.2558,22.7159) wall_particles[1199]=new WallParticle.move(7.0423,38.6803,-10.2351) wall_particles[1200]=new WallParticle.move(-21.1709,18.2153,-18.419) wall_particles[1201]=new WallParticle.move(-24.0391,-7.96538,-2.18511) wall_particles[1202]=new WallParticle.move(-3.5647,-9.50346,25.3441) wall_particles[1203]=new WallParticle.move(27.7931,-16.5785,-16.495) wall_particles[1204]=new WallParticle.move(-26.1855,-1.24016,6.01313) wall_particles[1205]=new WallParticle.move(-5.08673,3.4066,31.1485) wall_particles[1206]=new WallParticle.move(-16.9282,43.8685,15.7858) wall_particles[1207]=new WallParticle.move(-18.2785,-18.7014,4.83338) wall_particles[1208]=new WallParticle.move(1.14806,-8.39095,26.6653) wall_particles[1209]=new WallParticle.move(-27.006,20.9465,22.5802) wall_particles[1210]=new WallParticle.move(-19.3531,-19.3251,-9.90659) wall_particles[1211]=new WallParticle.move(17.7012,18.8333,29.2199) wall_particles[1212]=new WallParticle.move(16.9587,29.4317,6.02134) wall_particles[1213]=new WallParticle.move(-6.47366,30.2565,-21.3156) wall_particles[1214]=new WallParticle.move(-20.106,19.0227,27.6615) wall_particles[1215]=new WallParticle.move(-14.1701,-25.1309,-17.5615) wall_particles[1216]=new WallParticle.move(-5.67993,-40.335,6.02573) wall_particles[1217]=new WallParticle.move(18.528,-9.67556,20.1625) wall_particles[1218]=new WallParticle.move(25.1832,4.14702,-8.64734) wall_particles[1219]=new WallParticle.move(4.09397,-16.5465,22.7086) wall_particles[1220]=new WallParticle.move(22.1334,4.10292,18.1509) wall_particles[1221]=new WallParticle.move(22.3912,14.7183,-7.44485) wall_particles[1222]=new WallParticle.move(-15.6952,37.6247,25.1562) wall_particles[1223]=new WallParticle.move(28.7258,-9.57741,-1.54788) wall_particles[1224]=new WallParticle.move(1.59289,-20.9744,-29.8727) wall_particles[1225]=new WallParticle.move(5.27758,15.0544,-31.1226) wall_particles[1226]=new WallParticle.move(-12.3471,-21.7456,-21.9947) wall_particles[1227]=new WallParticle.move(2.82869,-47.0511,4.36432) wall_particles[1228]=new WallParticle.move(-3.4864,42.0623,-0.964618) wall_particles[1229]=new WallParticle.move(10.5441,8.22292,-28.3454) wall_particles[1230]=new WallParticle.move(-32.1944,33.3079,-0.95937) wall_particles[1231]=new WallParticle.move(4.50293,-52.9322,-5.80426) wall_particles[1232]=new WallParticle.move(9.96566,29.7211,-19.6788) wall_particles[1233]=new WallParticle.move(28.9726,-28.1669,-17.2062) wall_particles[1234]=new WallParticle.move(26.7473,-40.2177,-2.75385) wall_particles[1235]=new WallParticle.move(-1.56647,-29.6507,-28.3143) wall_particles[1236]=new WallParticle.move(5.05948,-50.2282,-19.0351) wall_particles[1237]=new WallParticle.move(-0.581771,41.5317,12.5307) wall_particles[1238]=new WallParticle.move(-1.43287,-46.3997,-22.7697) wall_particles[1239]=new WallParticle.move(26.2214,0.920471,5.71009) wall_particles[1240]=new WallParticle.move(20.8175,-31.3064,-26.8762) wall_particles[1241]=new WallParticle.move(-27.8306,37.5003,-0.654831) wall_particles[1242]=new WallParticle.move(-13.8699,21.659,31.8033) wall_particles[1243]=new WallParticle.move(6.67499,-44.1919,8.04255) wall_particles[1244]=new WallParticle.move(27.1064,-9.12015,-14.2796) wall_particles[1245]=new WallParticle.move(13.7253,-35.7369,-27.6337) wall_particles[1246]=new WallParticle.move(-2.53678,-50.2913,-2.29387) wall_particles[1247]=new WallParticle.move(9.56259,37.8136,-10.967) wall_particles[1248]=new WallParticle.move(-19.7529,41.476,-0.979032) wall_particles[1249]=new WallParticle.move(-19.7276,42.6988,1.90166) wall_particles[1250]=new WallParticle.move(0.151827,36.3015,26.3815) wall_particles[1251]=new WallParticle.move(15.8464,-45.2794,7.03714) wall_particles[1252]=new WallParticle.move(-32.2848,15.2931,12.3418) wall_particles[1253]=new WallParticle.move(9.68677,-47.8749,-21.4385) wall_particles[1254]=new WallParticle.move(15.3837,-24.2194,-28.5932) wall_particles[1255]=new WallParticle.move(29.6882,-30.9383,-12.4385) wall_particles[1256]=new WallParticle.move(-0.837577,21.2906,36.9588) wall_particles[1257]=new WallParticle.move(-8.60779,-34.6915,-21.7386) wall_particles[1258]=new WallParticle.move(-30.4429,21.0136,19.1612) wall_particles[1259]=new WallParticle.move(22.8517,-1.71006,-17.316) wall_particles[1260]=new WallParticle.move(2.30163,-4.07149,-31.1463) wall_particles[1261]=new WallParticle.move(-5.40584,34.6435,28.5939) wall_particles[1262]=new WallParticle.move(27.351,-21.8596,-19.3333) wall_particles[1263]=new WallParticle.move(-1.65284,21.1059,-30.8377) wall_particles[1264]=new WallParticle.move(-0.500452,31.179,-22.3361) wall_particles[1265]=new WallParticle.move(-22.0186,-1.42187,-16.8729) wall_particles[1266]=new WallParticle.move(17.4885,15.6365,30.1772) wall_particles[1267]=new WallParticle.move(18.8162,26.1726,10.5657) wall_particles[1268]=new WallParticle.move(-24.0225,15.9799,24.0837) wall_particles[1269]=new WallParticle.move(-15.2095,-27.2558,1.74305) wall_particles[1270]=new WallParticle.move(-17.2795,-22.6621,0.62835) wall_particles[1271]=new WallParticle.move(5.70517,-11.6941,25.0136) wall_particles[1272]=new WallParticle.move(2.41175,14.0889,37.0568) wall_particles[1273]=new WallParticle.move(9.33537,36.6748,16.2533) wall_particles[1274]=new WallParticle.move(20.92,-4.66827,18.7969) wall_particles[1275]=new WallParticle.move(-27.9587,23.6182,-10.9839) wall_particles[1276]=new WallParticle.move(-25.8897,-2.58781,-3.61974) wall_particles[1277]=new WallParticle.move(-8.29843,-10.181,22.3559) wall_particles[1278]=new WallParticle.move(-3.60601,38.8913,-9.72605) wall_particles[1279]=new WallParticle.move(0.138804,26.5319,-25.9419) wall_particles[1280]=new WallParticle.move(-14.5789,-22.2496,8.0191) wall_particles[1281]=new WallParticle.move(-32.7506,26.1406,17.1334) wall_particles[1282]=new WallParticle.move(-28.4987,19.1133,20.3995) wall_particles[1283]=new WallParticle.move(0.408046,-13.4983,23.8562) wall_particles[1284]=new WallParticle.move(14.2963,29.596,26.9258) wall_particles[1285]=new WallParticle.move(-6.83755,18.6045,-30.5822) wall_particles[1286]=new WallParticle.move(-11.0001,29.0267,-20.3373) wall_particles[1287]=new WallParticle.move(15.8538,32.6006,-0.974683) wall_particles[1288]=new WallParticle.move(-3.77303,35.8346,-15.7561) wall_particles[1289]=new WallParticle.move(13.6529,33.0494,12.5289) wall_particles[1290]=new WallParticle.move(-19.9547,-13.4262,7.12887) wall_particles[1291]=new WallParticle.move(-27.2568,7.30004,-10.6923) wall_particles[1292]=new WallParticle.move(-17.402,39.0154,23.8784) wall_particles[1293]=new WallParticle.move(25.7518,6.35207,-3.40673) wall_particles[1294]=new WallParticle.move(6.50739,10.1202,35.6287) wall_particles[1295]=new WallParticle.move(-20.1113,-9.77552,10.7947) wall_particles[1296]=new WallParticle.move(22.1179,-42.2968,-18.6329) wall_particles[1297]=new WallParticle.move(15.4194,-31.0397,14.6205) wall_particles[1298]=new WallParticle.move(3.81889,38.9535,15.6485) wall_particles[1299]=new WallParticle.move(1.32046,-52.2419,-5.58372) wall_particles[1300]=new WallParticle.move(4.06852,37.6966,22.0545) wall_particles[1301]=new WallParticle.move(-35.5817,18.0707,5.24986) wall_particles[1302]=new WallParticle.move(-0.694607,41.0289,15.7682) wall_particles[1303]=new WallParticle.move(-22.8301,40.0117,-1.75776) wall_particles[1304]=new WallParticle.move(-25.4655,34.6654,25.0827) wall_particles[1305]=new WallParticle.move(-33.1486,34.2618,14.6274) wall_particles[1306]=new WallParticle.move(-33.4106,28.8537,-3.08482) wall_particles[1307]=new WallParticle.move(-3.86734,-44.6856,-22.3993) wall_particles[1308]=new WallParticle.move(25.0153,-35.908,6.75494) wall_particles[1309]=new WallParticle.move(25.6044,-30.2621,6.7286) wall_particles[1310]=new WallParticle.move(21.9334,4.10816,-17.3043) wall_particles[1311]=new WallParticle.move(-11.1556,44.3519,13.4457) wall_particles[1312]=new WallParticle.move(-13.4673,-29.6058,-17.0401) wall_particles[1313]=new WallParticle.move(27.9216,-6.82895,0.621529) wall_particles[1314]=new WallParticle.move(11.1452,2.4544,-29.2417) wall_particles[1315]=new WallParticle.move(29.3314,-17.1689,-7.09251) wall_particles[1316]=new WallParticle.move(25.6004,-6.17341,-15.1594) wall_particles[1317]=new WallParticle.move(-16.7063,-25.849,-3.83979) wall_particles[1318]=new WallParticle.move(10.3239,-9.58342,25.0398) wall_particles[1319]=new WallParticle.move(22.9079,9.91682,15.5497) wall_particles[1320]=new WallParticle.move(19.6975,14.5502,-16.6532) wall_particles[1321]=new WallParticle.move(-12.3452,2.25199,-27.2782) wall_particles[1322]=new WallParticle.move(-14.3649,-32.7702,-12.2195) wall_particles[1323]=new WallParticle.move(0.212966,-35.6971,11.8724) wall_particles[1324]=new WallParticle.move(21.3898,-1.25246,17.8223) wall_particles[1325]=new WallParticle.move(1.60444,-0.340365,29.9985) wall_particles[1326]=new WallParticle.move(15.9662,27.2886,25.1383) wall_particles[1327]=new WallParticle.move(17.5767,30.7066,-3.34239) wall_particles[1328]=new WallParticle.move(-13.5531,26.9161,-20.6084) wall_particles[1329]=new WallParticle.move(-31.0238,24.492,19.3625) wall_particles[1330]=new WallParticle.move(-12.278,-23.639,10.0218) wall_particles[1331]=new WallParticle.move(5.39388,-4.16705,28.2461) wall_particles[1332]=new WallParticle.move(-15.2245,-0.805772,-24.0142) wall_particles[1333]=new WallParticle.move(27.4148,-15.4012,4.35229) wall_particles[1334]=new WallParticle.move(-20.1879,37.444,24.7581) wall_particles[1335]=new WallParticle.move(-21.0923,-6.92087,11.7092) wall_particles[1336]=new WallParticle.move(4.08459,7.91355,34.5653) wall_particles[1337]=new WallParticle.move(13.5811,32.8097,15.9364) wall_particles[1338]=new WallParticle.move(-2.47031,22.8808,-29.4421) wall_particles[1339]=new WallParticle.move(-25.6008,6.85034,-13.6396) wall_particles[1340]=new WallParticle.move(-20.1968,-14.4712,3.9216) wall_particles[1341]=new WallParticle.move(25.9954,-42.713,-7.83511) wall_particles[1342]=new WallParticle.move(27.9227,-13.7764,-14.389) wall_particles[1343]=new WallParticle.move(12.7076,-38.2208,12.8208) wall_particles[1344]=new WallParticle.move(-18.2892,7.39505,24.9143) wall_particles[1345]=new WallParticle.move(29.3941,-17.4782,-10.0377) wall_particles[1346]=new WallParticle.move(9.42173,-17.0898,-30.2072) wall_particles[1347]=new WallParticle.move(12.098,36.7367,-9.42492) wall_particles[1348]=new WallParticle.move(19.3954,-49.1621,-1.06181) wall_particles[1349]=new WallParticle.move(-14.7741,38.9049,-6.43039) wall_particles[1350]=new WallParticle.move(26.8929,-38.092,1.72056) wall_particles[1351]=new WallParticle.move(-34.7248,20.8278,11.5453) wall_particles[1352]=new WallParticle.move(29.2989,-30.5849,-15.5622) wall_particles[1353]=new WallParticle.move(-27.3424,35.7767,-2.74799) wall_particles[1354]=new WallParticle.move(6.4246,-31.4048,-29.3117) wall_particles[1355]=new WallParticle.move(5.00664,-53.3943,-8.61416) wall_particle.lt000066400000000000000000000022601505070741300435010ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA/moltemplate_files WallParticle { # Define the particles which will make up the "wall". # atomID molID atomType charge x y z write("Data Atoms") { $atom:w $mol:. @atom:W 0.0 0.0 0.0 0.0 } # Specify the forces exerted by the wall on other particles: write_once("In Settings") { # i j epsilon sigma cutoff (=sigma*2^1/6) pair_coeff @atom:W @atom:../* lj/cut 0.5961621 3.0 3.37 #note: eps=kB*T } # (note that: 0.5961621 = kB*T = 0.001987207*300 in kcal/mole) # Immobilize the particles in the wall write_once("In Settings") { group gWall type @atom:W neigh_modify exclude group gWall gWall } # the mass of this particle does not matter (since it is immobile) write_once("Data Masses") { @atom:W 1.0 } write_once("In Init") { # wall particlues use the "lj/cut" pair style. # if other particles in the simulation use different pair styles, # we specify this in the "system.lt" file. pair_style lj/cut 7.001 } # optional: create a file with information to display it in VMD write_once("vmd_commands.tcl") { set sel [atomselect top "type @{atom:W}"] \$sel set radius 4.0 \$sel set name W } } run.in.min000066400000000000000000000052631505070741300365350ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA# -- Init Section -- # The forces between DNA strands depend on the salt concentration, # so we must specify the salt concentration beforehand. # We do this indirectly by specifying the Debye length. Do this now. variable debye_length equal 1.0 # Now specify the force field styles and atom styles: include "system.in.init" # -- Atom Definition Section -- # atom geometry and topology: read_data "system.data" # -- Settings Section -- # force field parameters: include "system.in.settings" # -- Run Section -- timestep 1.0 # By definition. Masses should be adjusted accordingly. dump 1 all custom 100 traj.lammpstrj id mol type x y z fx fy fz # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # kB*T = 0.001987207*300 kcal/mole = 0.5961621 # kB*Tstart kB*Tstop tdamp randomseed fix fxlan all langevin 0.5961621 0.596162 2000.0 123456 # Note: LOWER BOUND for tdamp: # tdamp must be >> than the innertial t_m ~= sqrt( m / d^U/dr ) # (which for our force field is about 15. It should be ~= Nperiod # which I picked to be 30). Check "forcefield.lt" or "system.data" # to find the mass. # UPPER BOUND for tdamp: # To maximize sampling efficiency, make tdamp as large as you can, # just make sure it does not exceed the timescales you really care # about (such as the time needed for the chromosome to "fold"). # Keep it perhaps an order of magnitude or so shorter than that. # NOTE: AT SHORT TIMESCALES, THE DNA WILL NOT APPEAR TO MOVE REALISTICALLY # IT MAY APPEAR TO BE DRAMATICALLY UNDERDAMPLED (BALLISTIC). # DO NOT USE THESE SETTINGS FOR MAKING SHORT MOVIES OF DNA MOTION. # (For that, reduce "tdamp" until the DNA motion appears Brownian.) # Some of the particles are immobile (the particles in group gWall) # Create a new group called gMobile (all particles not in group gWall) group gMobile subtract all gWall #fix fxnve gMobile nve fix fxnve gMobile nve/limit 0.05 # (nve/limit improves numerical stability) # Make sure the particles remain allocated evenly over the processors. # (roughly the same number of particles assigned to ever processor) fix fxbal gMobile balance 20000 1.03 shift xyz 20 1.03 # (See http://lammps.sandia.gov/doc/fix_langevin.html) thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 100 # time interval for printing out "thermo" data thermo_modify norm yes #(optional, makes energy numbers easier to understand) run 100000000 write_data system_after_nvt.data moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/images/000077500000000000000000000000001505070741300324715ustar00rootroot00000000000000twist_motor_3bp2p_LLR.jpg000066400000000000000000000244571505070741300372410ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/imagesJFIFvvExifII*V^(1 f2ti)[)[GIMP 2.10.202020:10:26 20:30:07X JFIFC    $.' 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This makes sense. # Under optimal conditions only depends on the number # of timesteps, N, not m. # So, for convenience, choose m so that timescales are convenient. # ################################### # Recap: # σ = in nm (varies, but near unity) # ε = in kcal/mole (neary unity but varies depending on interaction) # kB = 1 #(exactly, equivalent to "units lj", which we are using) # T = 0.5961621 (0.001987207*300 in kcal/mole) # dt = 1 # m = depends on dt and particle type (see below) # m = (d^2 U(r)/dr^2) * (dt*Nperiod/2*pi)^2 # tdamp ~= t = N * dt # N~=simulation length # (solve for t_D. Check that it should be << t) # # In the past I used to set m=1 for convenience. # However, when multiple different kinds of particles and interactions are # present, I think it makes more sense to make dt a constant, and choose # the particle mass accordingly to maintain the same oscillation frequency. # (We are not trying to get microscopic dynamics correct, only the # thermodynamics, so we set all these frequencies to 1/Nperiod*dt) # Recall that: # dt = sqrt( m / (d^2 U(r)/dr^2) ) * (2*pi / Nperiod) # (Nperiod >> 1, dimensionless. Typically, I set Nperiod = 10 or 20) # Check the force-field for the maximum value of (d^2U(r)/dr^2) # which are accessible to the particle at the given temperature. # (For the specific case of U(r) ~= 1/r^n, then # dt~=sqrt(σ*σ*m/kB*T) / Nperiod, but our case is more general) # # # # ------------ t_D (the diffusion timescale) ---------- # Useful to check what is t_D. # t_D = timescale over which diffusion displaces particles by # a distance (squared) of σ^2. It is given by σ^2= D*t_D # (reminder: D = tdamp*(kB*T/m)) # <--> t_D = σ*σ / D # # (The goal is to maximize , not keep t_D = 1) # # t_D should be << N*dt. Make sure that this is so. If not increase N # # recall that # D = (kB*T / m) * tdamp README_visualize.txt000066400000000000000000000054431505070741300405720ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5} pbc box -shiftcenterrel {-0.5 -0.5 -0.5} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) STEP_1_generate_initial_path.sh000077500000000000000000000017071505070741300427310ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example#!/usr/bin/env bash # The following lines of BASH script generate a 3-column coordinate file # ($DEST_FILE) containing the coordinates for a circular ring of points. # Later we will use "genpoly_lt.py" to generate a polymer by placing # a monomer at every one of these points. # This can be done more easily using moltemplate's .move() and .rot() commands. # But in this example, I wanted to show how to create a polymer that # follows the shape of a general curve. DEST_FILE="moltemplate_files/init_crds_polymer_backbone.raw" rm -f "$DEST_FILE" N_MONOMERS=250 L_MONOMER=0.98293 #<--relaxed distance between monomers along the polymer axis PI=3.141592653589793 R_CIRCLE=`echo "$L_MONOMER*$N_MONOMERS/(2*$PI)" | bc -l` for ((i=0; i<$N_MONOMERS; i++)); do XCOORD=`echo "$R_CIRCLE*c(($i+0.5)*2*$PI/$N_MONOMERS)" | bc -l` YCOORD=`echo "$R_CIRCLE*s(($i+0.5)*2*$PI/$N_MONOMERS)" | bc -l` ZCOORD=0.0 echo "$XCOORD $YCOORD $ZCOORD" >> "$DEST_FILE" done STEP_2_generate_LAMMPS_files.sh000077500000000000000000000047721505070741300424450ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example# Use these commands to generate the LAMMPS input script and data file # Create LAMMPS input files this way: cd moltemplate_files # NOTE: It would be much simpler to create the polymer in this example by # adding some .move() and .rot() commands directly into the "system.lt" file. # But instead, I wanted to demonstrate how to use the "genpoly_lt.py" tool # to create a polymer that follows the shape of an arbitrary curve. # # I use the "genpoly_lt.py" to generate a moltemplate file (.LT file) # describing the polymer you want to simulate. You must specify the # name of the moltemplate object which will be used as the monomer subunit # in the final polymer (eg. "DNAMonomer"), as well as any bonds (or angles # or dihedrals) linking one monomer to the next monomer, as well as the # helical twist angle (if applicable). All of the details regarding # the behaviour of the polymer are contained in the "dnamonomer.lt" file # which defines the "DNAMonomer" object, as well as a link to the file # which defines "DNAForceField" (which DNAMonomer uses). For details, see: # https://github.com/jewettaij/moltemplate/blob/master/doc/doc_genpoly_lt.md genpoly_lt.py -helix 102.7797 \ -bond Backbone a a \ -bond Backbone b b \ -dihedral MajorGroove b b a a 0 1 1 2 \ -dihedral Torsion a a b b 1 0 0 1 \ -polymer-name 'DNAPolymer' \ -inherits 'DNAForceField' \ -monomer-name 'DNAMonomer' \ -header 'import "dna_monomer.lt"' \ -padding 20,20,20 \ < init_crds_polymer_backbone.raw > dna_polymer.lt # (Note: The "-helix" parameter represents the twist-per-monomer (Δφ) at the # start of the simulation. Example "genpoly_lt.py -helix 102.857 ...") # Then run moltemplate on "system.lt". # (Note: "system.lt" contains a reference to the polymer file we created.) moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: Delete other temporary files: rm -f dna_polymer.lt init_crds_polymer_backbone.raw cd ../ STEP_3_run_sim.sh000077500000000000000000000012501505070741300400610ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min lmp_mpi -i run.in # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 8 lmp_mpi -i run.in.nvt # (assuming you have 8 processors available) measure_persistence_length/000077500000000000000000000000001505070741300424015ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_exampleREADME.txt000066400000000000000000000014711505070741300441020ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_persistence_lengthThis directory contains the analysis scripts and instructions that would be needed to measure the persistence length of the DNA polymer (as well as other geometrical properties you might be interested in). First copy the ../moltemplate_files and ../run* scripts into this directory: cp -r ../moltemplate_files . cp ../run*.in . Then run the following scripts: ./STEP_1_generate_initial_path.sh ./STEP_2_generate_LAMMPS_files.sh ./STEP_3_run_sim.sh # <- this file needs editing to match your environment ./STEP_4_measure_distances_and_angles.sh # (optional) ./STEP_5_measure_persistence_length.sh The persistence length should be printed to the terminal (...in monomers, not in nm. To convert to nm, measure the length-per-monomer by running the scripts in the "measure_torsional_persistence_length" directory.) STEP_1_generate_initial_path.sh000077500000000000000000000012401505070741300503270ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_persistence_length#!/usr/bin/env bash DEST_FILE="moltemplate_files/init_crds_polymer_backbone.raw" rm -f "$DEST_FILE" NMONOMERS=32 LMONOMER=1.0 #<-relaxed distance between monomers along the polymer axis (nm). # (This is just a guess. We will have to run some simulations at # the desired temperature to learn what the actual length is.) PI=3.141592653589793 RCIRCLE=`echo "$LMONOMER*$NMONOMERS/(2*$PI)" | bc -l` for ((i=0; i<$NMONOMERS; i++)); do XCOORD=`echo "$RCIRCLE*c(($i+0.5)*2*$PI/$NMONOMERS)" | bc -l` YCOORD=`echo "$RCIRCLE*s(($i+0.5)*2*$PI/$NMONOMERS)" | bc -l` ZCOORD=0.0 echo "$XCOORD $YCOORD $ZCOORD" >> "$DEST_FILE" done STEP_2_generate_LAMMPS_files.sh000077500000000000000000000032121505070741300500370ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_persistence_length# Use these commands to generate the LAMMPS input script and data file # Create LAMMPS input files this way: cd moltemplate_files # Then create a "system.lt" with these coordinates # The "-helix 0.0" parameter represents the twist-per-monomer (Δφ) at the # start of the simulation. It is proportional to the "supercoil-density" (σ) # The formula for the twist-per-monomer which is: # Δφ = 360*σ*(B/10.5) (in degrees) # where B is the number of base pairs per monomer, and 10.5 is the # natural period of DNA twist in the relaxed state in base-pairs. # Example: # genpoly_lt.py -helix 102.857 (calculated using the formula above) genpoly_lt.py -helix 102.7797 \ -bond Backbone a a \ -bond Backbone b b \ -dihedral MajorGroove b b a a 0 1 1 2 \ -dihedral Torsion a a b b 1 0 0 1 \ -polymer-name 'Polymer' \ -inherits 'DNAForceField' \ -monomer-name 'DNAMonomer.scale(1,1,1)' \ -header 'import "dnamonomer.lt"' \ -box 20,20,20 \ < init_crds_polymer_backbone.raw > polymer.lt # Run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ STEP_3_run_sim.sh000077500000000000000000000012261505070741300454720ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_persistence_length# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.nvt # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 8 lmp_mpi -i run.in.nvt # (assuming you have 8 processors available) STEP_4_measure_distances_and_angles.sh000077500000000000000000000104501505070741300516670ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_persistence_length#!/usr/bin/env bash # We need to make sure "dlpdb" is installed. (It has some useful commands # for extracting distances and angles from multicolumn numeric text files.) # If not, get it from pypi: if ! type coords2distances.py > /dev/null; then DOWNLOADED_DLPDB="true" echo "installing dlpdb" >&2 python -m venv venv source venv/bin/activate pip install dlpdb fi TSTART=10000000 # How many verlet iterations of simulation do we throw away? dump2data.py -raw -tstart $TSTART < traj.lammpstrj > traj_t=${TSTART}-.raw ./merge_lines_periodic.py -p 2 0 2 < traj_t=${TSTART}-.raw | awk '{if (NF==6) print $0}' | coords2distances.py > stats_distances_Backbone_.dat ./merge_lines_periodic.py -p 2 1 3 < traj_t=${TSTART}-.raw | awk '{if (NF==6) print $0}'| coords2distances.py >> stats_distances_Backbone_.dat ./calc_stddev.awk stats_distances_Backbone_.dat > stats_distances_Backbone_ave_stddev.dat ./merge_lines_periodic.py -p 2 0 1 < traj_t=${TSTART}-.raw | awk '{if (NF==6) print $0}' | coords2distances.py > stats_distances_BasePair_.dat ./calc_stddev.awk stats_distances_BasePair_.dat > stats_distances_BasePair_ave_stddev.dat # acute angles pointing in the forward direction (diction of increasing index) ./merge_lines_periodic.py -p 2 0 1 3 < traj_t=${TSTART}-.raw | awk '{if (NF==9) print $0}' | coords2angles.py > stats_angles_BasePairAcute_.dat # ############ # acute angles pointing in the reverse direction (diction of decreasing index) # COMMENTING OUT: #./merge_lines_periodic.py -p 2 0 2 3 < traj_t=${TSTART}-.raw | awk '{if (NF==9) print $0}' | coords2angles.py >> stats_angles_BasePairAcute_.dat # ############ # WHY: # ############ # Ideally a model of double-stranded DNA (dsDNA) would be symmetric. It would # that look identical when viewed down the axis from either direction. (dsDNA # is symmetric because two DNA strands in dsDNA point in opposite directions.) # In this model we are using a (slightly) asymmetric force-field. # When the force-field not symmetric, it means that in principle a user might # be able to detect that the DNA polymer looks slightly different viewing it # along one direction compared to the reverse direction. Why did we do this? # The various angle and dihedral constraints overlap and are somewhat redundant. # So in this particular model, we decided to omit some of them # in order to reduce the computational cost of the force calculation. # The force field we are using only directly applies a force to some of these # acute angles (the forward acute angles) and not others (reverse acute angles). # Since we use the results of these measurements to tune those force-field # parameters, we prefer to only measure those acute angles we can control. # So, I commented out the code that measures the reverse acute angles above. # Now, calculate the standard deviation of these angle measurements. ./calc_stddev.awk stats_angles_BasePairAcute_.dat > stats_angles_BasePairAcute_ave_stddev.dat ./merge_lines_periodic.py -p 2 1 0 2 < traj_t=${TSTART}-.raw | awk '{if (NF==9) print $0}' | coords2angles.py > stats_angles_BasePairObtuse_.dat ./merge_lines_periodic.py -p 2 1 3 2 < traj_t=${TSTART}-.raw | awk '{if (NF==9) print $0}' | coords2angles.py >> stats_angles_BasePairObtuse_.dat ./calc_stddev.awk stats_angles_BasePairObtuse_.dat > stats_angles_BasePairObtuse_ave_stddev.dat ./merge_lines_periodic.py -p 2 1 0 2 3 < traj_t=${TSTART}-.raw | awk '{if (NF==12) print $0}' | coords2dihedrals.py 225.0 > stats_dihedrals_BasePair_.dat ./merge_lines_periodic.py -p 2 0 1 3 2 < traj_t=${TSTART}-.raw | awk '{if (NF==12) print $0}' | coords2dihedrals.py 225.0 >> stats_dihedrals_BasePair_.dat ./calc_stddev.awk stats_dihedrals_BasePair_.dat > stats_dihedrals_BasePair_ave_stddev.dat ./merge_lines_periodic.py -p 2 1 3 2 4 < traj_t=${TSTART}-.raw | awk '{if (NF==12) print $0}' | coords2dihedrals.py 225.0 > stats_dihedrals_MajorGroove_.dat ./calc_stddev.awk stats_dihedrals_MajorGroove_.dat > stats_dihedrals_MajorGroove_ave_stddev.dat ./merge_lines_periodic.py -p 2 2 0 1 3 < traj_t=${TSTART}-.raw | awk '{if (NF==12) print $0}' | coords2dihedrals.py 60 > stats_dihedrals_torsion_.dat ./calc_stddev.awk stats_dihedrals_torsion_.dat > stats_dihedrals_torsion_ave_stddev.dat ### CLEANUP (uninstall dlpdb) if [ -n "$DOWNLOADED_DLPDB" ]; then echo "uninstalling dlpdb" >&2 deactivate rm -rf venv fi STEP_5_measure_persistence_length.sh000077500000000000000000000067451505070741300514410ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_persistence_length#!/usr/bin/env bash #dump2data.py -raw -tstart 1 < traj.lammpstrj | ./raw2blockaverage.py 2 \ # > traj_center-of-mass_trace.raw # # "-tstart 1" skips the first frame. # The simulation might need more than one dump interval of time before # equilibrating. In that case, use a larger -tstart value. TSTART=10000000 # How many verlet iterations of simulation do we throw away? # Old method: Find the center-of-mass position of the atoms in each base, and # assume that the polymer axis lies along the displacement vector # connecting one center-of-mass position with the next one. # THIS DOES NOT WORK, because the center-of-mass is not very # close to the center of the polymer axis. #dump2data.py -raw -tstart ${TSTART} < traj.lammpstrj | ./raw2blockaverage.py 2 \ # > traj_center-of-mass_trace.raw #./raw2subtractlines.py -norm < traj_center-of-mass_trace.raw \ # > traj_polymer_axis_directions.raw # New method: Assume that the polymer axis is perpendicular to the direction # of the "bond" connecting two bases in opposite strands. (I.E. # each "rung" of the "ladder" that represents the DNA helix.) # Hence we take the cross-product between successive "rungs" as # an approximation for the polymer axis direction at that location. dump2data.py -raw -tstart ${TSTART} < traj.lammpstrj | ./merge_lines_periodic.py 0 1 -p 2 | awk '{if (NF==6) {x1=$1;y1=$2;z1=$3;x2=$4;y2=$5;z2=$6; print x2-x1" "y2-y1" "z2-z1} else print ""}' | ./merge_lines_periodic.py 0 1 -p 1 | awk '{if (NF==6) {x1=$1;y1=$2;z1=$3;x2=$4;y2=$5;z2=$6; x=y1*z2-y2*z1; y=z1*x2-z2*x1; z=x1*y2-x2*y1; r=sqrt(x*x+y*y+z*z); print x/r" "y/r" "z/r} else print ""}' > traj_polymer_axis_directions.raw # Download and the source code for the "ndautocrr_src" program # we will be using to calculate the correlation length of the polymer: if [ ! -d "ndautocrr_src" ]; then git clone https://github.com/jewettaij/ndautocrr ndautocrr_src fi # Compile this code: rm -f "ndautocrr" # <- delete any old verions of this binary cd ndautocrr_src/src/ source setup_gcc.sh make clean make mv ndautocrr ../../ cd ../../ # Now run "ndautocrr" to calculate the auto-correlation function of the # orientations of the polymer stored in "traj_polymer_axis_directions.raw". ./ndautocrr -L 16 -avezero \ < traj_polymer_axis_directions.raw \ > correlation_axis_orientation.dat # The "ndautocrr" program above estimates the correlation length by estimating # the area under the curve. This is error-prone due to the large amount of # noise at large separation lengths. # For a more accurate estimate, examine the correlation function # a short distance away, preferably at an integer number of periods (10.5bp) # Try n=7 (Since 7*3 =21 ~= 2*10.5) # b=3*0.337 (where 3 is the number of base pairs per "monomers") # We expect the correlation function to decay according to: # C(n) = exp(-n/N) (where N is the correlation length in units of monomers) # solving for N = -i/log(C(i)) N=7 echo "#--------------------------------------------" >&2 echo " more accurate estimate of persistence length (IN MONOMERS, not in nm):" >&2 awk "BEGIN{n=$N; b=1} {if ((NF==2) && (\$1==n)) {C_n=\$2; print b*(-n/log(C_n))}}" < correlation_axis_orientation.dat > stats_torsional_persistence_length_in_monomers_N=$N.dat cat stats_torsional_persistence_length_in_monomers_N=$N.dat >&2 echo "#--------------------------------------------" >&2 calc_stddev.awk000077500000000000000000000002121505070741300453560ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_persistence_length#!/usr/bin/awk -f BEGIN{sum=0; sumsqd=0; n=0} {sum+=$1; sumsqd+=$1*$1; n++} END{print sum/n" "sqrt((sumsqd/n-(sum/n)*(sum/n))*(n/(n-1)))} merge_lines_periodic.py000077500000000000000000000251371505070741300471350ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_persistence_length#!/usr/bin/env python3 import sys, math g_filename = __file__.split('/')[-1] g_module_name = g_filename g_program_name = g_filename if g_filename.rfind('.py') != -1: g_module_name = g_filename[:g_filename.rfind('.py')] g_date_str = '2020-1-19' g_version_str = '0.3.0' usage_example = g_program_name + """ merge_lines_periodic.py i1 i2 i3... \ [-p natoms_per_monomer] \ [-s nskip] [-d delim_atom] [-D delim_monomer] \ < crds_input.raw \ > multiple_atom_crds_per_line.dat Explanation: This script splits a text file into equally sized "blocks" (aka "monomers") and pastes the text text from different lines in each block into the same line (with optional delimeters). The i1 i2 i3,... indices select the lines in each block (of atom coordinates in each monomer) that you want to merge together. Indexing begins at 0, not 1. (The first line in a block has i=0) -Negative numbers correspond to atoms in the previous block(monomer). -Numbers larger than natoms_per_monomer lie in the next block(monomer). If any of these indices lie out of range, then the entire list of lines in this block is ignored. -The -p argument indicates the number of lines in each block (aka "monomer") If the -p argument is skipped, then it is assumed to be infinity. (In other words, it is equal to the number of lines in the polymer conformation.) -The -s nskip argument allows you to skip over lines at the begining of the file. (NOTE: Comments and lines beginning with comments are ignored already, so don't include them in the nskip argument.) -The -d and -D delimeters allow you to change the string which separates text belonging to different atoms(lines), and different monomers (blocks). By default, they are " " and "\\n", respectively. -Blank lines (if present) in the input file are interpreted as delimeters separating different "polymer conformations". When encountered, each "polymer conformation" is processed separately, with the output for different polymer conformations delimted by blank lines. """ class InputError(Exception): """ A generic exception object containing a string for error reporting. (Raising this exception implies that the caller has provided a faulty input file or argument.) """ def __init__(self, err_msg): self.err_msg = err_msg def __str__(self): return self.err_msg def __repr__(self): return str(self) def EscCharStrToChar(s_in, escape='\\'): """ EscCharStrToChar() replaces any escape sequences in a string with their 1-character equivalents. """ assert(len(escape) > 0) out_lstr = [] escaped_state = False for c in s_in: if escaped_state: if (c == 'n'): out_lstr.append('\n') elif (c == 't'): out_lstr.append('\t') elif (c == 'r'): out_lstr.append('\r') elif (c == 'f'): out_lstr.append('\f') elif (c == '\''): out_lstr.append('\'') elif (c == '\"'): out_lstr.append('\"') elif c in escape: out_lstr.append(c) else: out_lstr.append(escape+c) # <- keep both characters escaped_state = False else: if c in escape: escaped_state = True else: out_lstr.append(c) return ''.join(out_lstr) def SafelyEncodeString(in_str, quotes='\'\"', delimiters=' \t\r\f\n', escape='\\', comment_char='#'): """ SafelyEncodeString(in_str) scans through the input string (in_str), and returns a new string in which problematic characters (like newlines, tabs, quotes, etc), are replaced by their two-character backslashed equivalents (like '\n', '\t', '\'', '\"', etc). The escape character is the backslash by default, but it too can be overridden to create custom escape sequences (but this does not effect the encoding for characters like '\n', '\t'). """ assert(len(escape) > 0) out_lstr = [] use_outer_quotes = False for c in in_str: if (c == '\n'): c = '\\n' elif (c == '\t'): c = '\\t' elif (c == '\r'): c = '\\r' elif (c == '\f'): c = '\\f' elif c in quotes: c = escape[0]+c elif c in escape: c = c+c elif c in delimiters: use_outer_quotes = True # hmm... that's all that comes to mind. Did I leave anything out? out_lstr.append(c) if use_outer_quotes: out_lstr = ['\"'] + out_lstr + ['\"'] return ''.join(out_lstr) def ProcessSnapshot(lines, out_file, offsets, period, nskip, delimeter_atom, delimeter_monomer): offsets_min = min(offsets) offsets_max = max(offsets) if period == 0: num_monomers = 1 else: num_monomers = math.floor((len(lines)-nskip)/period) for I in range(0, num_monomers): # If any of the entries will be missing, then ignore the whole list # of atoms (lines) for this monomer (block). if (I*period + offsets_min < nskip): continue if (I*period + offsets_max >= len(lines)): continue for J in range(0, len(offsets)): j = offsets[J] i = (I*period + nskip) + j if (nskip <= i) and (i < len(lines)): out_file.write(lines[i]) if J+1 < len(offsets): out_file.write(delimeter_atom) else: out_file.write(delimeter_monomer) g_period = 0 g_nskip = 0 g_delimeter_atom = ' ' g_delimeter_monomer = '\n' g_delimeter_snapshot = '\n' g_offsets = [] ####### Main Code Below: ####### sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ') if sys.version < '3': sys.stderr.write(' (python version < 3)\n') else: sys.stderr.write('\n') try: argv = [arg for arg in sys.argv] # Loop over the remaining arguments not processed yet. # These arguments are specific to the lttree.py program # and are not understood by ttree.py: i = 1 while i < len(argv): #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') if ((argv[i].lower() == '-?') or (argv[i].lower() == '--?') or (argv[i].lower() == '-help') or (argv[i].lower() == '-help')): if i+1 >= len(argv): sys.stdout.write("\n Usage:\n\n"+usage_example+'\n') sys.exit(0) elif argv[i].lower() == '-p': if i+1 >= len(argv): raise InputError('Error: '+argv[i]+' flag should be followed by a number.\n') g_period = int(argv[i+1]) sys.stderr.write(' period = '+str(g_period)+'\n') del(argv[i:i+2]) elif argv[i].lower() == '-s': if i+1 >= len(argv): raise InputError('Error: '+argv[i]+' flag should be followed by a number.\n') g_nskip = float(argv[i+1]) sys.stderr.write(' skip first '+str(g_nskip)+' non-comment lines\n') del(argv[i:i+2]) elif argv[i].lower() == '-d': if i+1 >= len(argv): raise InputError('Error: '+argv[i]+' flag should be followed by a string.\n') g_delimeter_atom = EscCharStrToChar(argv[i+1]) sys.stderr.write(' delimeter_atom = \"'+SafelyEncodeString(g_delimeter_atom)+'\"\n') del(argv[i:i+2]) elif argv[i].lower() == '-D': if i+1 >= len(argv): raise InputError('Error: '+argv[i]+' flag should be followed by string.\n') g_delimeter_atom = EscCharStrToChar(argv[i+1]) sys.stderr.write(' delimeter_monomer = \"'+SafelyEncodeString(g_delimeter_monomer)+'\"\n') del(argv[i:i+2]) elif argv[i][0] == '-': # Note: It could be a negative integer, so check for # that before printing an error message if not argv[i][1:].isdigit(): raise InputError('Error('+g_program_name+'):\n' 'Unrecogized command line argument \"'+argv[i]+'\"\n') i += 1 else: i += 1 if len(argv) == 1: raise InputError("Error: Expected a list of integers.\n\n"+ "Usage: \n\n"+ " "+usage_example+"\n") g_offsets = [int(arg) for arg in argv[1:]] # --- Now (finally) read the lines in the standard input ---- n_snapshots = 0 lines = [] in_file = sys.stdin for line_orig in in_file: ic = line_orig.find('#') if ic != -1: line = line_orig[:ic] else: line = line_orig.rstrip('\n') # Blank lines in a trajectory file usually signal the end of the # coordinates for that snapshot in the trajectory, and the beginning # of the next snapshot. if len(line_orig.strip()) == 0: if n_snapshots > 0: sys.stdout.write(g_delimeter_snapshot) if len(lines) > 0: ProcessSnapshot(lines, sys.stdout, g_offsets, g_period, g_nskip, g_delimeter_atom, g_delimeter_monomer) n_snapshots += 1 # Clear the lines buffer to begin reading the new snapshot del lines[:] else: if len(line.strip()) > 0: lines.append(line) if len(lines) > 0: if n_snapshots > 0: sys.stdout.write(g_delimeter_snapshot) # After reading all of the lines in the file, deal with any lines # left over since reading the last frame ProcessSnapshot(lines, sys.stdout, g_offsets, g_period, g_nskip, g_delimeter_atom, g_delimeter_monomer) except (ValueError, InputError) as err: sys.stderr.write('\n\n'+str(err)+'\n') sys.exit(-1) raw2blockaverage.py000077500000000000000000000055271505070741300462100ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_persistence_length#!/usr/bin/env python3 err_msg = """ Typical Usage: raw2blockaverage.py N [scale_inv] < coordinate_file Coordinates read from the file coordinate_file are averaged in blocks of size N, and printed to the standard output, followed by a blank line. Excluding blank lines, the number of lines in the output equals the number of lines in the input divided by N. If blank lines are present, then the coordinates read from the file are assumed to represent independent snapshots from a trajectory (animation). In this case, the block-averaging is done repeatedly for each frame in the animation, and a new trajectory file is written (containing blank line delimters between frames). The optional "scale_inv" argument allows you to divide the all of resulting averaged coordinates by the number scale_inv. (Typically, N and scale_inv, if present, are equal to each other.) Example: raw2blockaverage.py 2 < coords.raw > coords_ave2.raw raw2blockaverage.py 3 3 < coords.raw > coords_ave3_normalized.raw """ import sys from math import * #import numpy as np def ProcessStructure(x_id, n_ave, scale): D = len(x_id[0]) n_orig = len(x_id) for i in range(0, n_orig/n_ave): xave_d = [0.0 for d in range(0, D)] for j in range(0, n_ave): for d in range(0, D): xave_d[d] += x_id[n_ave*i + j][d] for d in range(0, D): xave_d[d] *= scale/float(n_ave) sys.stdout.write(str(xave_d[0])) for d in range(1, D): sys.stdout.write(' '+str(xave_d[d])) sys.stdout.write('\n') # Parse the argument list: if len(sys.argv) <= 1: sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") exit(1) n_ave = int(sys.argv[1]) scale = 1.0 if len(sys.argv) > 2: scale = 1.0 / float(sys.argv[2]) # Now read the input file: x_id = [] count_structs = 0 is_new_structure = True interpret_blank_lines_as_new_structures = True in_file = sys.stdin for line_orig in in_file: ic = line_orig.find('#') if ic != -1: line = line_orig[:ic] else: line = line_orig.rstrip('\n') tokens = line.strip().split() if len(tokens) == 0: if (interpret_blank_lines_as_new_structures and (len(x_id) > 0)): # blank (or comment) lines signal the next frame of animation ProcessStructure(x_id, n_ave, scale) sys.stdout.write('\n') x_id = [] count_structs += 1 #sys.stderr.write('done\n') is_new_structure = True continue # skip blank lines or comments elif is_new_structure: is_new_structure = False # x_d contains the coordinates read from the # most recent line in the current frame x_d = map(float, tokens) x_id.append(x_d) if len(x_id) > 0: ProcessStructure(x_id, n_ave, scale) raw2subtractlines.py000077500000000000000000000062011505070741300464330ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_persistence_length#!/usr/bin/env python3 err_msg = """ Typical Usage: raw2subtractlines.py [-norm] < coordinate_file Coordinates read from one line of the file are subtracted from coordinates from the next line of the file (if it contains coordinates) and printed to the standard output. Blank lines in the input file are copied to the standard out. Each block of N lines of text containing M columns in the input file produces a block of N-1 lines of text (containing M columns) in the output file. The optional "-norm" argument allows you to normalize the resulting vectors after they have been subtracted. Examples: raw2subtractlines.py < coord_bead_chain.raw > coords_bond_vector.raw raw2subtractlines.py -norm < coord_bead_chain.raw > coords_bond_direction.raw """ import sys from math import * #import numpy as np def ProcessStructure(x_id, normalize=False): D = len(x_id[0]) N = len(x_id) for i in range(0, N-1): for d in range(0, D): x_diff = [x_id[i+1][d] - x_id[i][d] for d in range(0,D)] if (normalize): x_diff_len = 0.0 for d in range(0, D): x_diff_len += x_diff[d] * x_diff[d] x_diff_len = sqrt(x_diff_len) for d in range(0, D): x_diff[d] /= x_diff_len sys.stdout.write(str(x_diff[0])) for d in range(1, D): sys.stdout.write(' ' + str(x_diff[d])) sys.stdout.write('\n') # Parse the argument list: if (len(sys.argv) > 2): sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") exit(1) if ((len(sys.argv) == 2) and ((sys.argv[1] == '-h') or (sys.argv[1] == '-?') or (sys.argv[1] == '--help'))): sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") exit(1) normalize = False if (len(sys.argv) == 2): if ((sys.argv[1] == '-n') or (sys.argv[1] == '-norm') or (sys.argv[1] == '-normalize')): normalize = True else: sys.stderr.write("Error: Unrecognized command line argument:\n" " \""+sys.argv[1]+"\"\n") exit(1) # Now read the input file: x_id = [] count_structs = 0 is_new_structure = True interpret_blank_lines_as_new_structures = True in_file = sys.stdin for line_orig in in_file: ic = line_orig.find('#') if ic != -1: line = line_orig[:ic] else: line = line_orig.rstrip('\n') tokens = line.strip().split() if len(tokens) == 0: if (interpret_blank_lines_as_new_structures and (len(x_id) > 0)): # blank (or comment) lines signal the next frame of animation ProcessStructure(x_id, normalize) sys.stdout.write('\n') x_id = [] count_structs += 1 #sys.stderr.write('done\n') is_new_structure = True continue # skip blank lines or comments elif is_new_structure: is_new_structure = False # x_d contains the coordinates read from the # most recent line in the current frame x_d = list(map(float, tokens)) x_id.append(x_d) if len(x_id) > 0: ProcessStructure(x_id, normalize) measure_torsional_persistence_length/000077500000000000000000000000001505070741300444735ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_exampleREADME.txt000066400000000000000000000011451505070741300461720ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_torsional_persistence_lengthThis directory contains the analysis scripts and instructions that would be needed to measure the torsional persistence length of the DNA polymer First copy the ../moltemplate_files directory into this directory: cp -r ../moltemplate_files . Then run the following scripts: ./STEP_1_generate_initial_path.sh ./STEP_2_generate_LAMMPS_files.sh ./STEP_3_run_sim.sh # <- this file needs editing to match your environment ./STEP_4_measure_torsional_persistence_length.sh The torsional persistence length should be printed to the terminal, as well as other measurements (length-per-bp, twist-per-bp, etc...). STEP_1_generate_initial_path.sh000077500000000000000000000010361505070741300524240ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_torsional_persistence_length#!/usr/bin/env bash DEST_FILE="moltemplate_files/init_crds_polymer_backbone.raw" rm -f "$DEST_FILE" NMONOMERS=32 LMONOMER=1.0 #<-relaxed distance between monomers along the polymer axis (nm). # (This is just a guess. We will have to run some simulations at # the desired temperature to learn what the actual length is.) for ((i=0; i<$NMONOMERS; i++)); do XCOORD=0.0 YCOORD=0.0 ZCOORD=`echo "$LMONOMER*($i+0.5-0.5*$NMONOMERS)" | bc -l` echo "$XCOORD $YCOORD $ZCOORD" >> "$DEST_FILE" done STEP_2_generate_LAMMPS_files.sh000077500000000000000000000032121505070741300521310ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_torsional_persistence_length# Use these commands to generate the LAMMPS input script and data file # Create LAMMPS input files this way: cd moltemplate_files # Then create a "system.lt" with these coordinates # The "-helix 0.0" parameter represents the twist-per-monomer (Δφ) at the # start of the simulation. It is proportional to the "supercoil-density" (σ) # The formula for the twist-per-monomer which is: # Δφ = 360*σ*(B/10.5) (in degrees) # where B is the number of base pairs per monomer, and 10.5 is the # natural period of DNA twist in the relaxed state in base-pairs. # Example: # genpoly_lt.py -helix 102.857 (calculated using the formula above) genpoly_lt.py -helix 102.7797 \ -bond Backbone a a \ -bond Backbone b b \ -dihedral MajorGroove b b a a 0 1 1 2 \ -dihedral Torsion a a b b 1 0 0 1 \ -polymer-name 'Polymer' \ -inherits 'DNAForceField' \ -monomer-name 'DNAMonomer.scale(1,1,1)' \ -header 'import "dnamonomer.lt"' \ -box 20,20,20 \ < init_crds_polymer_backbone.raw > polymer.lt # Run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ STEP_3_run_sim.sh000077500000000000000000000012261505070741300475640ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_torsional_persistence_length# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.nvt # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 8 lmp_mpi -i run.in.nvt # (assuming you have 8 processors available) STEP_4_measure_torsional_persistence_length.sh000077500000000000000000000167651505070741300556270ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_torsional_persistence_length#!/usr/bin/env bash #dump2data.py -raw -tstart 1 < traj.lammpstrj | ./raw2blockaverage.py 2 \ # > traj_center-of-mass_trace.raw # # "-tstart 1" skips the first frame. # The simulation might need more than one dump interval of time before # equilibrating. In that case, use a larger -tstart value. N=7 # separation between monomers used to estimate torsional persist length. NPARTICLES_PER_MONOMER=2 NBP_PER_MONOMER=3 TSTART=10000000 # How many verlet iterations of simulation do we throw away? dump2data.py -raw -tstart $TSTART < traj.lammpstrj > traj.raw ./merge_lines_periodic.py -p $NPARTICLES_PER_MONOMER 0 1 < traj.raw | awk '{if (NF==6) {dx=$4-$1; dy=$5-$2; dz=0.0; r=sqrt(dx*dx+dy*dy+dz*dz); print dx/r" "dy/r" "dz/r} else {print ""}}' > traj_basepair_axis.raw awk 'BEGIN{pi=3.141592653589793} {if (NF==3) {angle=atan2($2,$1)*180.0/pi; print angle} else {print ""}}' < traj_basepair_axis.raw > traj_basepair_angle.dat ANGLE_AT_REST=102.857142 # = NBP_PER_MONOMER * 360/10.5 # guess can be within +/-90 degrees of truth awk "BEGIN{preva=0; prevNF=0} {if (NF==0) {preva=0; prevNF=0; print ""} else {a=\$1; if (a0) {da=a-preva; if (da-$ANGLE_AT_REST<-180.0) {da=da+360} if (da-$ANGLE_AT_REST>180.0) {da=da-360} print da}} preva=a; prevNF=NF}" < traj_basepair_angle.dat > traj_basepair_delta_angle.dat # Now obtain a more accurate estimate of the average helical pitch of the chain # per monomer. (This helical pitch angle will be weakly effected by the finite # temperature of the chain. It might also be effected by the fact that we have # confined the chain to a thin tube. Hopefully the tube will not effect it much) ANGLE_AT_REST=`awk '{if (NF>0) {sum=sum+$1; n++}} END{printf("%.11g\n",sum/n)}' < traj_basepair_delta_angle.dat` ANGLE_PER_BP=`awk "BEGIN{print $ANGLE_AT_REST/$NBP_PER_MONOMER}"` echo "helical rotation per base pair (monomer=${NBP_PER_MONOMER}bp) = $ANGLE_PER_BP" >&2 #awk "{if (NF==0) {print ""} else {a=\$1-$ANGLE_AT_REST; print a}}" < traj_basepair_delta_angle.dat > traj_basepair_delta_angle_minus_expected.dat awk "BEGIN{print 0.0} {if (NF==0) {print ""; print 0.0; sum=0.0} else {a=\$1-$ANGLE_AT_REST; sum+=a; print sum}}" < traj_basepair_delta_angle.dat > traj_basepair_angle_minus_expected.dat # Calculate the difference in angle between monomer i and monomer i+N # Sum over all pairs with this separation length. # (Play around with different N to see what works best. No need to check all N) # Return the standard deviation of this number. (The average should be zero.) CALC_STDDEV_ANGLE_SRC=$(cat < calc_stddev_angle.py python calc_stddev_angle.py $N < traj_basepair_angle_minus_expected.dat \ | awk '{print $1}' > stats_fluctuation_in_angle_in_degrees_N=$N.dat rm -f calc_stddev_angle.py awk '{print $1*(3.141592653589793/180.0)}' < stats_fluctuation_in_angle_in_degrees_N=$N.dat > stats_fluctuation_in_angle_in_radians_N=$N.dat SIGMA_DELTA_ANGLE=`cat stats_fluctuation_in_angle_in_radians_N=$N.dat` # For reasons I don't understand, the temperature of the simulation # is often not what we requested it to be. The force-field parameters # were assigned assuming the simulation temperature would be 300Kelvin. # The (torsional) persistence lengths are inversely temperature dependent. # If the actual temperature was different, we need to rescale the # temperature by this temperature difference. T_SIM=`awk -v TSTART=$TSTART 'function isnum(x){return(x==x+0)} {if ((NF==8) && isnum($1) && isnum($2) && isnum($3) && isnum($4) && isnum($5) && isnum($6) && isnum($7) && isnum($8) && ($1>TSTART)) {sum+=$2; n+=1}} END{print sum/n}' < log.lammps` T_TARGET=`echo "0.001987207*300" | bc` SCALE_BY_TEMP=`echo "$T_SIM $T_TARGET" | awk '{print($1/$2)}'` # Persistence length C: # I am using the definition of "C" provided by Marko PhysRevE 2007, equation 7 # (That equation describes energy-per-unit-length of a twisted chain, not # total energy of a chain of length L. So I multiply Marko's formula by L # to get the total twist energy of a chain of length L twisted (uniformly) # by angle "delta_angle". Don't worry about the assumption that the chain # is being twisted uniformly. You can can split the energy into components # due to uniform twisting which only depend on the difference between the # angle at the two ends of the chain, and local fluctuations about that # uniform twist angle. For details, see equation 7 of: # Rangle et. al, J. Phys. Chem. B, (2008), Vol. 112, No. 42, p. 13359 # # U(delta_angle) = (1/2)*(kB*T*C/L)*(delta_angle)^2 <--definition of "C" # L = the length of the polymer (constrained not to bend) # Probability(delta_angle) ~ exp(-(C/(2*L))*(delta_angle)^2) # ~ exp(-(1/2)*(delta_angle/sigma)^2) # Since "sigma" = standard_deviation_in_delta_angle, # Solving for C: # C = L/(sigma**2) CALC_C_SRC=$(cat < calc_C.py python calc_C.py $SIGMA_DELTA_ANGLE $N > stats_torsional_persistence_length_in_monomers_N=$N.dat echo "fluctuations_in_angle(N=$N) = $SIGMA_DELTA_ANGLE" >&2 # Chain length statistics (used to calculate axial length per monomer) awk 'BEGIN{prevNF=0; xp=0; yp=0; zp=0} {if (NF==0) {if (prevNF!=0) {print sqrt((xb-xa)^2+(yb-ya)^2+(zb-za)^2)} prevNF=0} else {if (prevNF==0) {xa=$1; ya=$2; za=$3} xb=$1; yb=$2; zb=$3} prevNF=NF}' < traj.raw > stats_chain_lengths.dat CHAIN_LENGTH_NM=`awk 'BEGIN{s=0;n=0} {if (NF!=0){s+=$1; n++}} END{print s/n}'&2 python calc_C.py $SIGMA_DELTA_ANGLE $CHAIN_LENGTH_NM_PER_N_MONOMERS > stats_torsional_persistence_length_in_nm_N=$N.dat rm -f calc_C.py # As a sanity check, calculate the fluctuations in angle between successive # "monomers" (by setting L=b), and then compare this with the fluctuations # in successive "basepair" dihedral angles. (Again, each "basepair" in the model # corresponds to several base-pairs in real double-stranded DNA; usually 3.) #echo ' Angle fluctuations between successive \"monomers\":' #awk '{C=$1; L=1.0108; kB=0.001987207; T=300; print sqrt(L/C)*180/3.141592653589793}' < stats_torsional_persistence_length_in_nm_N=$N.dat echo ' The torsional persistence length of the polymer in nm is stored in this file:' echo ' stats_torsional_persistence_length_in_nm_N=$N.dat' cat stats_torsional_persistence_length_in_nm_N=$N.dat confinement_hard_rounded_cylinder_R=0.65.in000066400000000000000000000045611505070741300546340ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_torsional_persistence_length########################################################## # Now define "rSphereL", and "rSphereR" two spherical regions # # sphere_center radius # x0 y0 z0 rc0 # | | | | # \|/ \|/ \|/ \|/ # V V V V region rSphereL sphere 0 0 -550.0 11.65 side in region rSphereR sphere 0 0 550.0 11.65 side in # The value of the rc0 parameter does not matter very much as long as it is big. # (see below) # This sets the parameter "rc0" equal to 11.65 # The "11.65" means we assume no particle will ever be further than 11.65 # from the central axis of the cylinder (if it is in the cylindrical region) # or the center of the spheres (if it is in one of the spherical end-caps). # However it is not the location of the wall. # Particles will experience an inward pushing force earlier than this(see below) # cylinder_center radius # x,y,z? x0 y0 rc0 zlo zhi # | | | | | | # \|/ \|/ \|/ \|/ \|/ \|/ # V V V V V V region rCyl cylinder z 0.0 0.0 11.65 -550.0 550.0 side in region rRod union 3 rSphereL rCyl rSphereR # Now apply an inward force applied to every particle which lies outside # a spherical region (of radius rc0-rc) # The energy of each particle (due to that force) is: # # Uexternal(r) = k*(rsurf-rc)^2 # where "rsurf" = the distance from the particle to the surface = rc0 - r # = k*((rc0-rc) - r)^2 # # k ignore rc # | | | # \|/ \|/ \|/ # V V V fix fxWall all wall/region rRod harmonic 10.0 0.0 11.0 # Uexternal(r) = k*((rc0-rc) - r)^2 (if (rc0-rc) < r < rc0, 0 otherwise) # # Note that rc0-rc = 0.65 # rc0-rc = the "inner" sphere radius # For (a very confusing) explanation of these commands go here: # http://lammps.sandia.gov/doc/fix_wall_region.html # http://lammps.sandia.gov/doc/region.html # (I had to figure things out by reading the source code, fix_wall_region.cpp) confinement_hard_rounded_cylinder_R=0.75.in000066400000000000000000000045601505070741300546340ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_torsional_persistence_length########################################################## # Now define "rSphereL", and "rSphereR" two spherical regions # # sphere_center radius # x0 y0 z0 rc0 # | | | | # \|/ \|/ \|/ \|/ # V V V V region rSphereL sphere 0 0 -550.0 11.65 side in region rSphereR sphere 0 0 550.0 11.65 side in # The value of the rc0 parameter does not matter very much as long as it is big. # (see below) # This sets the parameter "rc0" equal to 11.65 # The "11.65" means we assume no particle will ever be further than 11.65 # from the central axis of the cylinder (if it is in the cylindrical region) # or the center of the spheres (if it is in one of the spherical end-caps). # However it is not the location of the wall. # Particles will experience an inward pushing force earlier than this(see below) # cylinder_center radius # x,y,z? x0 y0 rc0 zlo zhi # | | | | | | # \|/ \|/ \|/ \|/ \|/ \|/ # V V V V V V region rCyl cylinder z 0.0 0.0 11.75 -550.0 550.0 side in region rRod union 3 rSphereL rCyl rSphereR # Now apply an inward force applied to every particle which lies outside # a spherical region (of radius rc0-rc) # The energy of each particle (due to that force) is: # # Uexternal(r) = k*(rsurf-rc)^2 # where "rsurf" = the distance from the particle to the surface = rc0 - r # = k*((rc0-rc) - r)^2 # # k ignore rc # | | | # \|/ \|/ \|/ # V V V fix fxWall all wall/region rRod harmonic 5.0 0.0 11.0 # Uexternal(r) = k*((rc0-rc) - r)^2 (if (rc0-rc) < r < rc0, 0 otherwise) # # Note that rc0-rc = 0.75 # rc0-rc = the "inner" sphere radius # For (a very confusing) explanation of these commands go here: # http://lammps.sandia.gov/doc/fix_wall_region.html # http://lammps.sandia.gov/doc/region.html # (I had to figure things out by reading the source code, fix_wall_region.cpp) confinement_hard_rounded_cylinder_R=0.8.in000066400000000000000000000045521505070741300545510ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_torsional_persistence_length########################################################## # Now define "rSphereL", and "rSphereR" two spherical regions # # sphere_center radius # x0 y0 z0 rc0 # | | | | # \|/ \|/ \|/ \|/ # V V V V region rSphereL sphere 0 0 -550.0 11.8 side in region rSphereR sphere 0 0 550.0 11.8 side in # The value of the rc0 parameter does not matter very much as long as it is big. # (see below) # This sets the parameter "rc0" equal to 11.8 # The "11.8" means we assume no particle will ever be further than 11.8 # from the central axis of the cylinder (if it is in the cylindrical region) # or the center of the spheres (if it is in one of the spherical end-caps). # However it is not the location of the wall. # Particles will experience an inward pushing force earlier than this(see below) # cylinder_center radius # x,y,z? x0 y0 rc0 zlo zhi # | | | | | | # \|/ \|/ \|/ \|/ \|/ \|/ # V V V V V V region rCyl cylinder z 0.0 0.0 11.8 -550.0 550.0 side in region rRod union 3 rSphereL rCyl rSphereR # Now apply an inward force applied to every particle which lies outside # a spherical region (of radius rc0-rc) # The energy of each particle (due to that force) is: # # Uexternal(r) = k*(rsurf-rc)^2 # where "rsurf" = the distance from the particle to the surface = rc0 - r # = k*((rc0-rc) - r)^2 # # k ignore rc # | | | # \|/ \|/ \|/ # V V V fix fxWall all wall/region rRod harmonic 10.0 0.0 11.0 # Uexternal(r) = k*((rc0-rc) - r)^2 (if (rc0-rc) < r < rc0, 0 otherwise) # # Note that rc0-rc = 0.8 # rc0-rc = the "inner" sphere radius # For (a very confusing) explanation of these commands go here: # http://lammps.sandia.gov/doc/fix_wall_region.html # http://lammps.sandia.gov/doc/region.html # (I had to figure things out by reading the source code, fix_wall_region.cpp) confinement_hard_rounded_cylinder_R=1.in000066400000000000000000000045521505070741300544040ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_torsional_persistence_length########################################################## # Now define "rSphereL", and "rSphereR" two spherical regions # # sphere_center radius # x0 y0 z0 rc0 # | | | | # \|/ \|/ \|/ \|/ # V V V V region rSphereL sphere 0 0 -550.0 12.0 side in region rSphereR sphere 0 0 550.0 12.0 side in # The value of the rc0 parameter does not matter very much as long as it is big. # (see below) # This sets the parameter "rc0" equal to 12.0 # The "12.0" means we assume no particle will ever be further than 12.0 # from the central axis of the cylinder (if it is in the cylindrical region) # or the center of the spheres (if it is in one of the spherical end-caps). # However it is not the location of the wall. # Particles will experience an inward pushing force earlier than this(see below) # cylinder_center radius # x,y,z? x0 y0 rc0 zlo zhi # | | | | | | # \|/ \|/ \|/ \|/ \|/ \|/ # V V V V V V region rCyl cylinder z 0.0 0.0 12.0 -550.0 550.0 side in region rRod union 3 rSphereL rCyl rSphereR # Now apply an inward force applied to every particle which lies outside # a spherical region (of radius rc0-rc) # The energy of each particle (due to that force) is: # # Uexternal(r) = k*(rsurf-rc)^2 # where "rsurf" = the distance from the particle to the surface = rc0 - r # = k*((rc0-rc) - r)^2 # # k ignore rc # | | | # \|/ \|/ \|/ # V V V fix fxWall all wall/region rRod harmonic 10.0 0.0 11.0 # Uexternal(r) = k*((rc0-rc) - r)^2 (if (rc0-rc) < r < rc0, 0 otherwise) # # Note that rc0-rc = 1.0 # rc0-rc = the "inner" sphere radius # For (a very confusing) explanation of these commands go here: # http://lammps.sandia.gov/doc/fix_wall_region.html # http://lammps.sandia.gov/doc/region.html # (I had to figure things out by reading the source code, fix_wall_region.cpp) confinement_hard_sphere.in000066400000000000000000000061361505070741300517020ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_torsional_persistence_length########################################################## # Now define "rSphere", a spherical region (used by LAMMPS fix wall/region) # # sphere_center radius # x0 y0 z0 rc0 # | | | | # \|/ \|/ \|/ \|/ # V V V V region rSphere sphere 0 0 0 200.0 side in # This sets the parameter "rc0" equal to 200.0. # The "200.0" means we assume no particle will ever be further than 200.0 # from the center of the sphere. # Now apply an inward force applied to every particle which lies outside # a spherical region (of radius rc0-rc) # The energy of each particle (due to that force) is: # # Uexternal(r) = k*(rsurf-rc)^2 # where "rsurf" = the distance from the particle to the surface = rc0 - r # = k*((rc0-rc) - r)^2 # # k ignore rc # | | | # \|/ \|/ \|/ # V V V fix fxWall all wall/region rSphere harmonic 10.0 0.0 166.57664563113605 # Uexternal(r) = k*((rc0-rc) - r)^2 (if (rc0-rc) < r < rc0, 0 otherwise) # # Note that rc0-rc = 33.42335436886394 # rc0-rc = the "inner" sphere radius # Choose it to give the desired particle density. # I chose it to emulate the packing density of # chromatin in an interphase nucleus # For (a very confusing) explanation of these commands go here: # http://lammps.sandia.gov/doc/fix_wall_region.html # http://lammps.sandia.gov/doc/region.html # (I had to figure things out by reading the source code, fix_wall_region.cpp) # NOTES: ########################################################## ######## How big should the (inner) sphere be ? ######### ########################################################## # Choose the inner-sphere size # N = 32768.0 # Make a sphere 9 times bigger than necessary to hold this polymer (11.11% occ) # (This mimics the interphase nucleus which is filled by chromatin 5%-25%) # R = pow(8*N / (4.0*pi/3.0), (1.0/3.0)) # = 41.29219266374878 # This assumes the volume of each monomer is 1.0 (1x1x1). # This is not quite right. # If you want to get really, fancy, then try to estimate the average volume # per monomer. Take into account their spherical shape and packing density. # Assume the monomers arrange themselves in a way which optimizes the packing # density ("fcc" packing). This is not quite true, but it's more accurate # than assuming each particle occupies a cubic volume of 1*1*1. # # monomer_volume=(pi/8.0) #=vol of sphere of diameter 1 (same size as monomer) # fcc_density=pi/sqrt(18) #=occupied volume fraction in hard sphere fcc packing # # R = pow((monomer_volume/fcc_density)*9*N / (4.0*pi/3.0), (1.0/3.0)) # = 33.42335436886394 # ########################################################## ######## Note: "R" is the same thing as "rc0-rc" ######### ########################################################## confinement_soft_sphere.in000066400000000000000000000062641505070741300517410ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_torsional_persistence_length########################################################## # Now define "rSphere", a spherical region (used by LAMMPS fix wall/region) # # sphere_center radius # x0 y0 z0 rc0 # | | | | # \|/ \|/ \|/ \|/ # V V V V region rSphere sphere 0 0 0 200.0 side in # This sets the parameter "rc0" equal to 200.0. # The "200.0" means we assume no particle will ever be further than 200.0 # from the center of the sphere. If you want Uexternal(r) = k*r^2, # (proportional to r^2), then make sure that "rc0" equals the "rc" parameter. # ("rc" is the 3rd argument in the "fix wall/region" command below.) # Now apply an inward force applied to every particle. # The energy of each particle (due to that force) is: # # Uexternal(r) = k*(rsurf-rc)^2 # where "rsurf" = the distance from the particle to the surface = (rc0-r) # = k*((rc0-rc) - r)^2 (if (rc0-rc) < r < rc0, 0 otherwise) # # k ignore rc # | | | # \|/ \|/ \|/ # V V V fix fxWall all wall/region rSphere harmonic 1.0e-3 0.0 200.0 # Try playing with the "k" value. # In the specific case when rc0 = rc, this simplifies to: # # Uexternal(r) = k * r^2 (0 < r < rc0) # # This is like a simple spring (rest-length 0) that pulls every particle inward. # The force is non-zero everywhere except at r=0 # (and also r>rc0. However rc0 is very big, so I ignore this possibility.) # For (a very confusing) explanation of these commands go here: # http://lammps.sandia.gov/doc/fix_wall_region.html # http://lammps.sandia.gov/doc/region.html # (I had to figure things out by reading the source code, fix_wall_region.cpp) # NOTES: # This applies an inward force applied to every particle # The energy of this interaction is Uexternal(r) = k*r^2 (r multiple_atom_crds_per_line.dat Explanation: This script splits a text file into equally sized "blocks" (aka "monomers") and pastes the text text from different lines in each block into the same line (with optional delimeters). The i1 i2 i3,... indices select the lines in each block (of atom coordinates in each monomer) that you want to merge together. Indexing begins at 0, not 1. (The first line in a block has i=0) -Negative numbers correspond to atoms in the previous block(monomer). -Numbers larger than natoms_per_monomer lie in the next block(monomer). If any of these indices lie out of range, then the entire list of lines in this block is ignored. -The -p argument indicates the number of lines in each block (aka "monomer") If the -p argument is skipped, then it is assumed to be infinity. (In other words, it is equal to the number of lines in the polymer conformation.) -The -s nskip argument allows you to skip over lines at the begining of the file. (NOTE: Comments and lines beginning with comments are ignored already, so don't include them in the nskip argument.) -The -d and -D delimeters allow you to change the string which separates text belonging to different atoms(lines), and different monomers (blocks). By default, they are " " and "\\n", respectively. -Blank lines (if present) in the input file are interpreted as delimeters separating different "polymer conformations". When encountered, each "polymer conformation" is processed separately, with the output for different polymer conformations delimted by blank lines. """ class InputError(Exception): """ A generic exception object containing a string for error reporting. (Raising this exception implies that the caller has provided a faulty input file or argument.) """ def __init__(self, err_msg): self.err_msg = err_msg def __str__(self): return self.err_msg def __repr__(self): return str(self) def EscCharStrToChar(s_in, escape='\\'): """ EscCharStrToChar() replaces any escape sequences in a string with their 1-character equivalents. """ assert(len(escape) > 0) out_lstr = [] escaped_state = False for c in s_in: if escaped_state: if (c == 'n'): out_lstr.append('\n') elif (c == 't'): out_lstr.append('\t') elif (c == 'r'): out_lstr.append('\r') elif (c == 'f'): out_lstr.append('\f') elif (c == '\''): out_lstr.append('\'') elif (c == '\"'): out_lstr.append('\"') elif c in escape: out_lstr.append(c) else: out_lstr.append(escape+c) # <- keep both characters escaped_state = False else: if c in escape: escaped_state = True else: out_lstr.append(c) return ''.join(out_lstr) def SafelyEncodeString(in_str, quotes='\'\"', delimiters=' \t\r\f\n', escape='\\', comment_char='#'): """ SafelyEncodeString(in_str) scans through the input string (in_str), and returns a new string in which problematic characters (like newlines, tabs, quotes, etc), are replaced by their two-character backslashed equivalents (like '\n', '\t', '\'', '\"', etc). The escape character is the backslash by default, but it too can be overridden to create custom escape sequences (but this does not effect the encoding for characters like '\n', '\t'). """ assert(len(escape) > 0) out_lstr = [] use_outer_quotes = False for c in in_str: if (c == '\n'): c = '\\n' elif (c == '\t'): c = '\\t' elif (c == '\r'): c = '\\r' elif (c == '\f'): c = '\\f' elif c in quotes: c = escape[0]+c elif c in escape: c = c+c elif c in delimiters: use_outer_quotes = True # hmm... that's all that comes to mind. Did I leave anything out? out_lstr.append(c) if use_outer_quotes: out_lstr = ['\"'] + out_lstr + ['\"'] return ''.join(out_lstr) def ProcessSnapshot(lines, out_file, offsets, period, nskip, delimeter_atom, delimeter_monomer): offsets_min = min(offsets) offsets_max = max(offsets) if period == 0: num_monomers = 1 else: num_monomers = math.floor((len(lines)-nskip)/period) for I in range(0, num_monomers): # If any of the entries will be missing, then ignore the whole list # of atoms (lines) for this monomer (block). if (I*period + offsets_min < nskip): continue if (I*period + offsets_max >= len(lines)): continue for J in range(0, len(offsets)): j = offsets[J] i = (I*period + nskip) + j if (nskip <= i) and (i < len(lines)): out_file.write(lines[i]) if J+1 < len(offsets): out_file.write(delimeter_atom) else: out_file.write(delimeter_monomer) g_period = 0 g_nskip = 0 g_delimeter_atom = ' ' g_delimeter_monomer = '\n' g_delimeter_snapshot = '\n' g_offsets = [] ####### Main Code Below: ####### sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ') if sys.version < '3': sys.stderr.write(' (python version < 3)\n') else: sys.stderr.write('\n') try: argv = [arg for arg in sys.argv] # Loop over the remaining arguments not processed yet. # These arguments are specific to the lttree.py program # and are not understood by ttree.py: i = 1 while i < len(argv): #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') if ((argv[i].lower() == '-?') or (argv[i].lower() == '--?') or (argv[i].lower() == '-help') or (argv[i].lower() == '-help')): if i+1 >= len(argv): sys.stdout.write("\n Usage:\n\n"+usage_example+'\n') sys.exit(0) elif argv[i].lower() == '-p': if i+1 >= len(argv): raise InputError('Error: '+argv[i]+' flag should be followed by a number.\n') g_period = int(argv[i+1]) sys.stderr.write(' period = '+str(g_period)+'\n') del(argv[i:i+2]) elif argv[i].lower() == '-s': if i+1 >= len(argv): raise InputError('Error: '+argv[i]+' flag should be followed by a number.\n') g_nskip = float(argv[i+1]) sys.stderr.write(' skip first '+str(g_nskip)+' non-comment lines\n') del(argv[i:i+2]) elif argv[i].lower() == '-d': if i+1 >= len(argv): raise InputError('Error: '+argv[i]+' flag should be followed by a string.\n') g_delimeter_atom = EscCharStrToChar(argv[i+1]) sys.stderr.write(' delimeter_atom = \"'+SafelyEncodeString(g_delimeter_atom)+'\"\n') del(argv[i:i+2]) elif argv[i].lower() == '-D': if i+1 >= len(argv): raise InputError('Error: '+argv[i]+' flag should be followed by string.\n') g_delimeter_atom = EscCharStrToChar(argv[i+1]) sys.stderr.write(' delimeter_monomer = \"'+SafelyEncodeString(g_delimeter_monomer)+'\"\n') del(argv[i:i+2]) elif argv[i][0] == '-': # Note: It could be a negative integer, so check for # that before printing an error message if not argv[i][1:].isdigit(): raise InputError('Error('+g_program_name+'):\n' 'Unrecogized command line argument \"'+argv[i]+'\"\n') i += 1 else: i += 1 if len(argv) == 1: raise InputError("Error: Expected a list of integers.\n\n"+ "Usage: \n\n"+ " "+usage_example+"\n") g_offsets = [int(arg) for arg in argv[1:]] # --- Now (finally) read the lines in the standard input ---- n_snapshots = 0 lines = [] in_file = sys.stdin for line_orig in in_file: ic = line_orig.find('#') if ic != -1: line = line_orig[:ic] else: line = line_orig.rstrip('\n') # Blank lines in a trajectory file usually signal the end of the # coordinates for that snapshot in the trajectory, and the beginning # of the next snapshot. if len(line_orig.strip()) == 0: if n_snapshots > 0: sys.stdout.write(g_delimeter_snapshot) if len(lines) > 0: ProcessSnapshot(lines, sys.stdout, g_offsets, g_period, g_nskip, g_delimeter_atom, g_delimeter_monomer) n_snapshots += 1 # Clear the lines buffer to begin reading the new snapshot del lines[:] else: if len(line.strip()) > 0: lines.append(line) if len(lines) > 0: if n_snapshots > 0: sys.stdout.write(g_delimeter_snapshot) # After reading all of the lines in the file, deal with any lines # left over since reading the last frame ProcessSnapshot(lines, sys.stdout, g_offsets, g_period, g_nskip, g_delimeter_atom, g_delimeter_monomer) except (ValueError, InputError) as err: sys.stderr.write('\n\n'+str(err)+'\n') sys.exit(-1) raw2blockaverage.py000077500000000000000000000055271505070741300503020ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_torsional_persistence_length#!/usr/bin/env python3 err_msg = """ Typical Usage: raw2blockaverage.py N [scale_inv] < coordinate_file Coordinates read from the file coordinate_file are averaged in blocks of size N, and printed to the standard output, followed by a blank line. Excluding blank lines, the number of lines in the output equals the number of lines in the input divided by N. If blank lines are present, then the coordinates read from the file are assumed to represent independent snapshots from a trajectory (animation). In this case, the block-averaging is done repeatedly for each frame in the animation, and a new trajectory file is written (containing blank line delimters between frames). The optional "scale_inv" argument allows you to divide the all of resulting averaged coordinates by the number scale_inv. (Typically, N and scale_inv, if present, are equal to each other.) Example: raw2blockaverage.py 2 < coords.raw > coords_ave2.raw raw2blockaverage.py 3 3 < coords.raw > coords_ave3_normalized.raw """ import sys from math import * #import numpy as np def ProcessStructure(x_id, n_ave, scale): D = len(x_id[0]) n_orig = len(x_id) for i in range(0, n_orig/n_ave): xave_d = [0.0 for d in range(0, D)] for j in range(0, n_ave): for d in range(0, D): xave_d[d] += x_id[n_ave*i + j][d] for d in range(0, D): xave_d[d] *= scale/float(n_ave) sys.stdout.write(str(xave_d[0])) for d in range(1, D): sys.stdout.write(' '+str(xave_d[d])) sys.stdout.write('\n') # Parse the argument list: if len(sys.argv) <= 1: sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") exit(1) n_ave = int(sys.argv[1]) scale = 1.0 if len(sys.argv) > 2: scale = 1.0 / float(sys.argv[2]) # Now read the input file: x_id = [] count_structs = 0 is_new_structure = True interpret_blank_lines_as_new_structures = True in_file = sys.stdin for line_orig in in_file: ic = line_orig.find('#') if ic != -1: line = line_orig[:ic] else: line = line_orig.rstrip('\n') tokens = line.strip().split() if len(tokens) == 0: if (interpret_blank_lines_as_new_structures and (len(x_id) > 0)): # blank (or comment) lines signal the next frame of animation ProcessStructure(x_id, n_ave, scale) sys.stdout.write('\n') x_id = [] count_structs += 1 #sys.stderr.write('done\n') is_new_structure = True continue # skip blank lines or comments elif is_new_structure: is_new_structure = False # x_d contains the coordinates read from the # most recent line in the current frame x_d = map(float, tokens) x_id.append(x_d) if len(x_id) > 0: ProcessStructure(x_id, n_ave, scale) raw2subtractlines.py000077500000000000000000000062011505070741300505250ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_torsional_persistence_length#!/usr/bin/env python3 err_msg = """ Typical Usage: raw2subtractlines.py [-norm] < coordinate_file Coordinates read from one line of the file are subtracted from coordinates from the next line of the file (if it contains coordinates) and printed to the standard output. Blank lines in the input file are copied to the standard out. Each block of N lines of text containing M columns in the input file produces a block of N-1 lines of text (containing M columns) in the output file. The optional "-norm" argument allows you to normalize the resulting vectors after they have been subtracted. Examples: raw2subtractlines.py < coord_bead_chain.raw > coords_bond_vector.raw raw2subtractlines.py -norm < coord_bead_chain.raw > coords_bond_direction.raw """ import sys from math import * #import numpy as np def ProcessStructure(x_id, normalize=False): D = len(x_id[0]) N = len(x_id) for i in range(0, N-1): for d in range(0, D): x_diff = [x_id[i+1][d] - x_id[i][d] for d in range(0,D)] if (normalize): x_diff_len = 0.0 for d in range(0, D): x_diff_len += x_diff[d] * x_diff[d] x_diff_len = sqrt(x_diff_len) for d in range(0, D): x_diff[d] /= x_diff_len sys.stdout.write(str(x_diff[0])) for d in range(1, D): sys.stdout.write(' ' + str(x_diff[d])) sys.stdout.write('\n') # Parse the argument list: if (len(sys.argv) > 2): sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") exit(1) if ((len(sys.argv) == 2) and ((sys.argv[1] == '-h') or (sys.argv[1] == '-?') or (sys.argv[1] == '--help'))): sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") exit(1) normalize = False if (len(sys.argv) == 2): if ((sys.argv[1] == '-n') or (sys.argv[1] == '-norm') or (sys.argv[1] == '-normalize')): normalize = True else: sys.stderr.write("Error: Unrecognized command line argument:\n" " \""+sys.argv[1]+"\"\n") exit(1) # Now read the input file: x_id = [] count_structs = 0 is_new_structure = True interpret_blank_lines_as_new_structures = True in_file = sys.stdin for line_orig in in_file: ic = line_orig.find('#') if ic != -1: line = line_orig[:ic] else: line = line_orig.rstrip('\n') tokens = line.strip().split() if len(tokens) == 0: if (interpret_blank_lines_as_new_structures and (len(x_id) > 0)): # blank (or comment) lines signal the next frame of animation ProcessStructure(x_id, normalize) sys.stdout.write('\n') x_id = [] count_structs += 1 #sys.stderr.write('done\n') is_new_structure = True continue # skip blank lines or comments elif is_new_structure: is_new_structure = False # x_d contains the coordinates read from the # most recent line in the current frame x_d = list(map(float, tokens)) x_id.append(x_d) if len(x_id) > 0: ProcessStructure(x_id, normalize) run.in000066400000000000000000000051601505070741300456310ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_torsional_persistence_length# -- Init Section -- include system.in.init boundary f f p # -- Atom Definition Section -- #read_data system.data read_data system_after_min.data #change_box all x final -20 20 y final -20 20 z final -300 300 # -- Settings Section -- include system.in.settings include confinement_hard_rounded_cylinder_R=0.75.in #include system.in.twist # -- Run Section -- timestep 1.0 # By definition. Masses should be adjusted accordingly. dump 1 all custom 500000 traj.lammpstrj id mol type x y z ix iy iz # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # kB*T = 0.001987207*300 kcal/mole = 0.5961621 # kB*Tstart kB*Tstop tdamp randomseed fix fxlan all langevin 0.5961621 0.596162 200000.0 123456 # Note: tdamp must be >> than the innertial t_m ~= sqrt( m / d^U/dr ) # which for our force field is about 15 (It should be ~= Nperiod # which I picked to be 20). Check "forcefield.lt" or "system.data" # to find the mass. # To maximize sampling efficiency, make tdamp as large as you can, # just make sure it does not exceed the timescales you really care # about (such as the time needed for the chromosome to "fold"). # Keep it an order of magnitude or so shorter than that. fix fxnve all nve ########### # WARNING: DO NOT USE "fix recenter" in the presence of immobile objects # COMMENTING OUT: fix fxcen all recenter 0.0 0.0 0.0 # THE ONlY EXCPETION TO THIS: If the immobile object is completely smooth # with respect to motion in the x,y,z direction # In that case you can immobilize it in that # direction. # In this case, I have a smooth cylindrical barrier pointing in the Z direction. # So I turn off recentering in the x,y direction and center in the Z direction: fix fxcen all recenter NULL NULL 0.0 ########### # (See http://lammps.sandia.gov/doc/fix_langevin.html) thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 20000 # time interval for printing out "thermo" data #thermo_modify norm no thermo_modify norm yes #balance 1.05 rcb #balance 1.05 shift xyz 20 1.05 #run 10000 #balance 1.05 shift xyz 20 1.05 #run 10000 #balance 1.05 shift xyz 20 1.05 #run 20000 #balance 1.05 shift xyz 20 1.05 #run 50000 #balance 1.05 shift xyz 20 1.05 #run 100000 #write_data system_after_density_equil.data #balance 1.05 rcb #balance 1.05 shift xyz 20 1.05 run 1000000000 run.in.min000066400000000000000000000024771505070741300464230ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/measure_torsional_persistence_length# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # # ------------------------------- Initialization Section -------------------- include "system.in.init" boundary f f f # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- # Note: The minimization step is not necessary in this example. However # in general, it's always a good idea to minimize the system beforehand. # (The "fShakeSPCE" fix was defined in system.in.settings. # It is incompatible with "minimize", so we disable it first.) thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 5 dump 1 all custom 10000 traj_min.lammpstrj id mol type x y z ix iy iz min_style cg min_modify dmax 0.05 fix fxcenter all recenter 0.0 0.0 0.0 minimize 1.0e-4 1.0e-6 100000 400000 # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) write_data system_after_min.data moltemplate_files/000077500000000000000000000000001505070741300405005ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_examplederiving_force_field_parameters/000077500000000000000000000000001505070741300470535ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/moltemplate_filesderiving_force_field_parameters/README_STEP1_choose_initial_params.txt000066400000000000000000000060471505070741300561100ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/moltemplate_filesTo generate a reduced-atom (a.k.a. "coarse-grained") model of DNA, we chose a subset of the atoms in real DNA where we would place coarse-grained beads. In particular, for this model, we chose to place coarse-grained beads at the locations of the C3' atoms in the backbones of real DNA, at EVERY THIRD BASE PAIR. Then we added bonds (and also angle and dihedral interactions) to these beads and chose their parameters (eg. spring stiffnesses) so that the resulting simulated polymer had the same structure (and behavior) of real DNA. To do this, the force-field parameters for the coarse grained DNA model were chosen to reproduce the geometry and shape heterogeneity found in structures of DNA found in the PDB database (at https://www.rcsb.org). It was not feasible (or advisable) to measure these distances and angles for every structure in the PDB database. Instead, a (hopefully) unbiased subset of PDB files containing DNA structures were selected using the procedure explained here: https://github.com/jewettaij/dlpdb/blob/master/examples/dna_example --- UGLY DETAILS: --- Then these files were processed to discarding overhangs, end-caps, and molecules which were not DNA. (This process was semi-automated. The resulting PDB files were inspected visually and (occasionally) discarded.) (Then, the order of the bases in the PDB file was changed ("interleaved") so that the double-stranded DNA is treated as a single polymer (instead of 2 polymers), and the residue-ID/SeqNum numbers increase along the length of that (double stranded) polymer.) --------------------- Then the distrubution of distances and angles (between various combinations of atoms from different bases) was calculated using the procedure outlined here: https://github.com/jewettaij/dlpdb/blob/master/examples/dna_example/statistics_keeping_every_3rd_base_pair/calc_distances_angles.sh These distributions were fit to the normal distribution (by calculating the average and standard deviations of these measured quantities). An initial guess for the force-field parameters was made in order to reproduce the observed distribution of measured quantities. For example, it was assumed that the distribution between a given pair of bonded beades (eg. "r"), is given by a Boltzmann distribution: P(r) = A * exp(-0.5*k*(r-r0)^2 / (kB*T)) Matching these with the measured distribution of lengths from the PDB files yeilds: r0 = average distance between that pair of atoms in the pdb file, and k = kB*T / σ^2, where "σ" is the observed standard deviation, and "T" is the temperature of the simulation we plan to run. This was repeated for every bond type, (and angle type, and dihedral type) which existed in the coarse grained model. This crude approach provides a reasonable first guess for the force-field parameters, but it ignores the effects of constraints and other nearby atoms on these measured distances and angles. So we will have to refine these parameters later to compensate for these other effects. There is a picture of the resulting coarse-grained DNA model here: https://github.com/jewettaij/dlpdb deriving_force_field_parameters/README_STEP2_refinement.txt000066400000000000000000000070571505070741300537130ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/moltemplate_files# The procedure described in README_STEP1 generates a crude initial guess # for the force-field parameters of the simulation a biomolecule. After # this guess, it is necessary to refine the choice of force field parameters. # We did this iteratively by running simulations, measuring the distances # and angles, adjusting the parameters, running more simulations, etc... # # At each iteration, a long simulation was run. # After each simulation the distances and angles between the corresponding # beads in the coarse grained model were measured (and modeled by a normal # distribution "θ0_sim", "σsim"). Then the force-field parameters were # adjusted (using the procedure described below), and the cycle was repeated. # The goal is to iterate until: # θ0_sim=θ0_target and σsim = σtarget (+/- some tolerance) ############### ITERATION PROCEDURE #################### # "θ0" represents the target average "θ" (angle) parameter # If the target θ0 is two degrees larger than the measured θ0 # (for example) then we increase the theta0 parameter by that amount. # Average angle and distance parameters corrected using: θ0_new = θ0_old + (θ0_target - θ0_sim) # The normal relationship between the Hooke's law constant # Utheta = (k/2)*(θ-θ0)^2 is: # k_param = kB*T/σ^2 # (Careful. LAMMPS uses this convention instead: K*(θ-θ0)^2) # If the fluctuations in theta that we measured in our latest # simulation were 10% larger (x1.10) larger than the target, # then we increase the k_param by the square of that ratio (1.10^2) k_new = k_old * (σsim/σtarget)^2 ############################################################################## # The procedure above works well for distances and angles, however we did not # follow for dihedral angles. While this procedure generates DNA with the # correct shape, it does not generate DNA with the correct mechanical properties # (ie. stiffness). Apparently, DNA is crystallized under conditions which # make it more straight than would be in liquid water under physiological # conditions. Consequently the DNA models generated this way are too stiff. # To deal with this, we chose dihedral angle stiffness parameters # (and angle stiffness parameters) which reproduced the measured # persistence length and torsional persistence length of double-stranded DNA. # (50nm and 111nm, respectively). This was usually done by hand, iteratively. # # If interested, you can follow the process of how this was done by reading # the "dna_forcefield_more_comments.lt" file (located in this directory). # Again, at each iteration a separate simulation was run (using force field # parameters derived from the previous iteration). This file contains those # force field parameters as well as the distances, angles, and persistence # lengths measured after each simulation. # # After 4 iterations, the resulting measured mechanical properties were: # | this model | experimenal | # ---------------------------------------------------------------------------- # persistence length: | 48.7101 nm | 50 nm | # torsional persistence length: | 109.9752 nm | 110 nm | # helical twist angle between monomers (3bp): | 102.7797 deg | see below | # -> helical twist angle between base-pairs: | 34.2599 deg | 34.3 deg | # distance along the axis between monomers (3bp):| 0.98293 nm | see below | # -> distance along the axis between base-pairs: | 0.32764 nm | 0.332 nm | ############################################################################## deriving_force_field_parameters/dna_forcefield_more_comments.lt000066400000000000000000000605711505070741300553000ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/moltemplate_files# "DNAForceField" is a moltemplate object containing only force-field # information, atomic masses, and bond rules. # (Molecules are defined elsewhere and inherit the properties of DNAForceField.) DNAForceField { # Choosing the particle masses: write_once("Data Masses") { @atom:A 2553.29 @atom:B 2553.29 } # Why? Molecular motion at small length scales is Brownian (not ballistic). # Consequently, particle masses do not matter. We can choose the # them to be anything we like as long as the physical processes we are # interested in occur at zoomed-out timescales where the motion of each # particle appears random (diffusive, brownian). For convenience # all masses are chosen to insure that a timestep (Δt) of 1.0 is numerically # stable. This makes it much easier to combine radically different kinds # of coarse-grained molecules together in the same simulation later on. # For numerical stability, all oscillations in the simulation should not # occur faster than once every 12 timesteps. Let's define Nperiod=12. # The mass, m, is determined by assuming that the timestep width, Δt=1, and # sqrt(k_max/m) = 2π/(Nperiod*Δt) and solving for m # --> m = (k_max*(Nperiod**2)/((2*pi)**2)) # (For harmonic forces, k is the largest spring constant. More generally # k_max should be an upper bound for the second derivative of the energy with # respect to position, d^2U(r)/dr^2, which is accessible at this temperature. # This depends on the force-field you are using and the temperature. # In this case: I set k_max ≈ 650 kcal/mol / nm^2 (when temperature≈300K). # Here there are 2 types of particles in this DNA backbone: "A" and "B". # They correspond to the DNA backbone for the two opposite chains. I gave # them different atom type names to make it easy to distinguish them visually # Note: All masses are in units of Δt^2*(energy_units)/(distance_units^2) # Now choose the forces acting on these particles write_once("In Settings") { # Repulsion between the DNA is dominated by electrostatics # Each base-pair has a net charge of -2e (-e per nucleic acid) due # to the phosphate in the backbone. There's a nice picture here: #http://www.mit.edu/~kardar/teaching/projects/dna_packing_website/electro.html # COMMENTING OUT THE ORIGINAL MODEL: # All particles have charge. Each particle corresponds to 3 bases # qi=qj=3 # i j ke*qi*qj/eps_r cutoff #pair_coeff @atom:A @atom:A yukawa 3.7357167978727794 7.001 #pair_coeff @atom:B @atom:B yukawa 3.7357167978727794 7.001 # NEW MODEL: # To speed up simulation: Ignore all pairwise/nonbomded forces involving # B-strand particles. Merge all the charge onto the A strand # qi=qj=6 (A-strand) # i j ke*qi*qj/eps_r cutoff pair_coeff @atom:A @atom:A yukawa 14.94286719149112 7.001 # qi=qj=0 (B-strand reverse strand) pair_coeff @atom:B @atom:B yukawa 0.00000000000000 7.001 # where ke = 8.9875517873681764e09 J*m*C^-2 = 1/4*π*eps_0 # and qi = qj = -e = -1.6021766208e-19 C # and 1 J = (1/4184)*1kcal ("thermochemical calorie") # 1 kcal = 6.0221409e+23 kcal/mole # 1 J = 1.4393262e+20 kcal/mole # and eps_r ~= is the relative dielectric permitivity = 80.0 for water # and 1 m = 1.0e9 nm # In units of (kcal/mole)*nm*e^-2, ke*qi*qj/eps_r = 0.415079644208 # =8.9875517873681764e09*(6.0221409e+23/4184)*1e09*(1.6021766208e-19**2)/80 # HOWEVER, IN THIS POLYMER MODEL, EACH ATOM REPRESENTS 3 NUCLEIC ACIDS. # SO ITS CHARGE SHOULD BE -3e not -e. Hence ke*qi*qj/eps_r is 9 times larger # ke*qi*qj/eps_r = 3.7357167978727794 # (Double check: I should get something like 0.71*kB*T, since # kB*T = 0.001987207*300kcal/mole, and 0.71 is the Bjerrum length in water) #https://en.wikipedia.org/wiki/Coulomb's_law } write_once("In Settings") { # To increase the simulation speed, only calculate # interactions between atoms in one of the two strands: group gGhostStrand type @atom:B group gHardStrand type @atom:A neigh_modify exclude group gGhostStrand all } # Determining the force-field from statistics: # Bond spring-constants are estimated using the approximation for # the distribution of bond-distances for a 1-dimensional spring. # P(|x-x0|) = A * exp(-0.5*((x-x0)/σ)^2) # (Here "A" is a normalization constant which we ignore, # and "σ" is the standard-deviation of the spring-length, which we can # measure independently. One could do this by running an all-atom # simulation. However, here I measure the statistics for these distances # from the structures present in the PDB-database.) # # In a simulation at thermal equilibrium, this should satisfy the # Boltzmann distribution. For a spring in 1-dimension, this is: # # P(|x-x0|) = A * exp(-0.5*k*(x-x0)^2 / (kB*T)) # # where # k = the spring constant used in the simulation # kB*T = 1.0 in reduced units (units lj) # (kB = boltzmanns_constant=0.001987207 in units of(kcal/mole)*(Kelvin^-1)) # # Setting the two distributions equal to each-other implies k/kB*T = (1/σ)^2 # which gives us a very crude estimate for "k" used in the simulation: # # k = kB*T / σ^2 (Note: LAMMPS uses K instead of k, where K=k/2) # # I match the harmonic spring constants for angles and dihedrals the same way. # # (For a spring in 2-D, P(|r-r0|) = A*|r-r0| * exp(-0.5*k*|r-r0|^2 / (kB*T)) # in 3-D, P(|r-r0|) = A*|r-r0|^2*exp(-0.5*k*|r-r0|^2 / (kB*T)) # assuming there are no other constraints on the spring's motion and it can # rotate freely. I am inclined to ignore these prefactors of |r-r0| and # |r-r0|^2, because they typically do not effect the distribution very much. # (And, usually there are other bonds or forces which prevent the orientation # of the spring from changing much, relative to the rest of the molecule.) # 2-body (bonded) interactions: # # Ubond(r) = (k/2)*(r-0)^2 # however LAMMPS uses this formula instead: # = K * (r-0)^2 (K=k/2) # # http://lammps.sandia.gov/doc/bond_harmonic.html # # The corresponding command is: # # bond_coeff bondType bondstylename K r0 # write_once("In Settings") { # @bond:BasePair is the bondlength between particles # in opposite strands #---------- iteration 0 (initial guess) ----------- #ITER0: μ_PDB = 1.47854, σ_PDB = 0.0313502, # x0_iter0 = 1.47854, K_iter0 ≈ 0.5*kB*T/σ^2 = 303.28696 # Average distance between base pairs is 1.47854, σ=0.0313498,K≈0.5*kB*T/σ^2 # #bond_coeff @bond:BasePair harmonic 303.28696 1.47854 # #---------- iteration 1 (first correction) ----------- # Measure the average and std-dev from the previous simulation: # μ_sim_iter0 = 1.47808, σ_sim_iter0 = 0.0311033 #ITER1: x0_iter1 = x0_iter0 + (μ_PDB - μ_sim_iter0) = 1.4790 #ITER1: K_iter1 = K_iter0 * (σ_sim_iter0 / σ_PDB)^2 = 298.52861 # #bond_coeff @bond:BasePair harmonic 298.52861 1.4790 # #---------- iteration 2 (second correction) ----------- # TOO LAZY TO UPDATE THE BOND PARAMETERS (THEY BARELY CHANGE, ANYWAY) # HERE I AM USING THE SAME PARAMETERS FROM THE PREVIOUS ITERATION. # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: μ_sim_iter1 = , σ_sim_iter1 = # IGNORE: ITER2: x0_iter2 = x0_iter1 + (μ_PDB - μ_sim_iter1) = # IGNORE: ITER2: K_iter2 = K_iter1 * (σ_sim_iter1 / σ_PDB)^2 = # #bond_coeff @bond:BasePair harmonic 298.52861 1.4790 # #---------- iteration 3 (third correction) ----------- # TOO LAZY TO UPDATE THE BOND PARAMETERS (THEY BARELY CHANGE, ANYWAY) # HERE I AM USING THE SAME PARAMETERS FROM THE PREVIOUS ITERATION. # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: μ_sim_iter2 = , σ_sim_iter2 = # IGNORE: ITER3: x0_iter3 = x0_iter2 + (μ_PDB - μ_sim_iter2) = # IGNORE: ITER3: K_iter3 = K_iter2 * (σ_sim_iter2 / σ_PDB)^2 = # #bond_coeff @bond:BasePair harmonic 298.52861 1.4790 # #---------- iteration 4 (fourth correction) ----------- # Measure the average and std-dev from the previous simulation: # μ_sim_iter3 = 1.47585, σ_sim_iter3 = 0.0304349 #ITER4: x0_iter4 = x0_iter3 + (μ_PDB - μ_sim_iter3) = 1.48169 #ITER4: K_iter4 = K_iter3 * (σ_sim_iter3 / σ_PDB)^2 = 281.3514 bond_coeff @bond:BasePair harmonic 281.3514 1.48169 # @bond:Backbone is the bondlength between successive particles # belonging to the same strand. #---------- iteration 0 (initial guess) ----------- #ITER0: μ_PDB = 1.64388, σ_PDB = 0.0462906, # x0_iter0 = 1.64388, K_iter0 ≈ 0.5*kB*T/σ^2 = 139.10692 # #bond_coeff @bond:Backbone harmonic 139.10692 1.64103 # #---------- iteration 1 (first correction) ----------- # Measure the average and std-dev from the previous simulation: # μ_sim_iter0 = 1.64535, σ_sim_iter0 = 0.0462189 # ITER1: x0_iter1 = x0_iter0 + (μ_PDB - μ_sim_iter0) = 1.63671 # ITER1: K_iter1 = K_iter0 * (σ_sim_iter0 / σ_PDB)^2 = 138.6763 # #bond_coeff @bond:Backbone harmonic 138.6763 1.63671 # #---------- iteration 2 (second correction) ----------- # TOO LAZY TO UPDATE THE BOND PARAMETERS (THEY BARELY CHANGE, ANYWAY) # HERE I AM USING THE SAME PARAMETERS FROM THE PREVIOUS ITERATION. # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: μ_sim_iter1 = , σ_sim_iter1 = # IGNORE: ITER2: x0_iter2 = x0_iter1 + (μ_PDB - μ_sim_iter1) = # IGNORE: ITER2: K_iter2 = K_iter1 * (σ_sim_iter1 / σ_PDB)^2 = # #bond_coeff @bond:Backbone harmonic 138.6763 1.63671 # #---------- iteration 3 (third correction) ----------- # TOO LAZY TO UPDATE THE BOND PARAMETERS (THEY BARELY CHANGE, ANYWAY) # USING THE SAME PARAMETERS AS THE PREVIOUS ITERATION # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: μ_sim_iter2 = , σ_sim_iter2 = # IGNORE: ITER3: x0_iter3 = x0_iter2 + (μ_PDB - μ_sim_iter2) = # IGNORE: ITER3: K_iter3 = K_iter2 * (σ_sim_iter2 / σ_PDB)^2 = # #bond_coeff @bond:Backbone harmonic 138.6763 1.63671 # #---------- iteration 4 (fourth correction) ----------- # Measure the average and std-dev from the previous simulation: # μ_sim_iter3 = 1.64256, σ_sim_iter3 = 0.0453809 #ITER4: x0_iter4 = x0_iter3 + (μ_PDB - μ_sim_iter3) = 1.63803 #ITER4: K_iter4 = K_iter3 * (σ_sim_iter3 / σ_PDB)^2 = 133.2793 bond_coeff @bond:Backbone harmonic 133.2793 1.63803 } # 3-body angular interactions are USUALLY handled in LAMMPS by adding # lines to the "Data Angles" section, and defining an angle_coeff. # However in this particular implementation, we are using # "dihedral_style spherical" which couples the 3-body interactions # AND the 4-body torsion angle interactions together in the same interaction. # For "dihedral_style spherical", the forumula for the energy used depends on # both the 3-body bond angles (θ1, θ2) and the torsion angle (φ). # # __@------------------>@ # /| / \ `\ # / θ1 θ2_ .`\ # / <-' `--->`\ # / . `\ # / . `\ # / . `\_ # / . φ _@ # / . _/| # @ .-' # # The general formula for the energy is an expansion. First I'll show the # general formula, and then, later I'll show the specific formula we want. # # General formula below: # E(φ,θ1,θ2) = # \sum_{i=1}^N C_i * Φ_i(φ) * Θ_{1i}(θ1) * Θ_{2i}(θ2) # Where: # Φ_{i}(φ) = u_i - \mathrm{cos}((φ - a_i)*K_i) \\ # Θ_{1i}(θ1) = v_i - \mathrm{cos}((θ1 - b_i)*L_i) \\ # Θ_{2i}(θ2) = w_i - \mathrm{cos}((θ2 - c_i)*M_i) # # In general, the LAMMPS command is: # # dihedral_coeff @dihedral:TYPE_NAME spherical n & # C_1 K_1 a_1 u_1 L_1 b_1 v_1 M_1 c_1 w_1 & # C_2 K_2 a_2 u_2 L_2 b_2 v_2 M_2 c_2 w_2 & # : : : : : : : : : : # C_n K_n a_n u_n L_n b_n v_n M_n c_n w_n & # # However, in this model, we use the simpler equation with only 3 terms: # # E(φ,θ1,θ2) = # C1*(1-cos(θ1-θ10)) + # C2*(1-cos(θ2-θ20)) + # C3*(1-cos(φ-φ0)) * sin(θ1-θ10) * sin(θ2-θ20) # # The last term (which depends on the torsion-angle, φ) is multiplied by # sin(θ1) * sin(θ2) in order to avoid the singularity which would # otherwise occur as either θ1 or θ2 approaches 0 or 180 degrees. # # And consequently, the lammps command we should use has the following form: # # dihedral_coeff @dihedral:TYPE_NAME spherical 3 & # C1 0 0 0 1 θ10 0 0 0 0 & # C2 0 0 0 0 0 0 1 θ20 0 & # C3 1 φ0 1 1 90.0 0 1 90.0 0 write_once("In Settings") { # @dihedral:MajorGroove # # The @dihedral:MajorGroove interaction (defined below) essentially controls # how easy it is to bend the DNA perpendicular to its axis, which determines # its persistence length. For this dihedral interaction, we don't need # add 3-body angle terms, since these are handled by @dihedral:Torsion. # # In contrast, the @dihedral:Torsion interaction essentially # controls the helical pitch and torsional-persistence-length. # #---------- Iteration_0 (initial guess) ----------- # For the dihedral angle (φb), during ITERATION 0, we assume that: # Probability(φb) ≈ exp(-U(φb) / kB*T) where: # U(φb) = C3*(1 - cos(φb-φb0))*sin(θ1)*sin(θ2) # ≈ C3*(1/2)(φb-φb0)^2 # From the PDB files, the observed distribution of φb angles is: # Probability(θ) ≈ exp(-σ*(1/2)*(φb-μ)^2) where # equating the two expressions for Probability(φb) (converting deg->rad) # ==> φb0 = μ and C3 ≈ kB*T/(σ*π/180)^2 / Ctheta # where Ctheta=sin(θ10)*sin(θ20), Converting degrees->radians again: # C3 ≈ (kB*T/(σ*π/180)^2)/(sin(θ10*π/180) * sin(θ20*π/180)) # φb: μ_PDB = φb0 = 81.1037, σ_PDB = 6.17175 (in degrees) # θ10 = θ20 = 66.1769 (averaged measurements from many PDB files) # ==> C3 ≈ 60.932639 # #dihedral_coeff @dihedral:MajorGroove spherical 1 & # 60.932639 1 81.1037 1 1 90 0 1 90 0 # #---------- Iteration_1 (first correction) ----------- # Measure the persistence length, Lb from the previous simulation # φb0: μ_sim_iter0=81.229, Lb_sim_iter0=90.08601, Lb_target=50.0 #ITER1: φb0_iter1 = φb0_iter0 + (μ_PDB - μ_sim_iter0) = 80.9225 #ITER1: C3_iter1 = C3_iter0 * (Lb_target / Lb_sim_iter0) = 37.3503 # #dihedral_coeff @dihedral:MajorGroove spherical 1 & # 37.3503 1 80.9225 1 1 90 0 1 90 0 # #---------- Iteration_2 (second correction) ----------- # Measure the persistence length, Lb from the previous simulation # φb0: μ_sim_iter1=81.1588, Lb_sim_iter1=79.12049, Lb_target=50.0 #ITER2: φb0_iter2 = φb0_iter1 + (μ_PDB - μ_sim_iter1) = 80.8674 #ITER2: C3_iter2 = C3_iter1 * (Lb_target / Lb_sim_iter1) = 23.60343 # #dihedral_coeff @dihedral:MajorGroove spherical 1 & # 23.60343 1 80.8674 1 1 90 0 1 90 0 # #---------- Iteration_3 (third correction) ----------- # Measure the persistence length, Lb from the previous simulation # φb0: μ_sim_iter2=81.2021, Lb_sim_iter2=57.36967, Lb_target=50.0 #ITER3: φb0_iter3 = φb0_iter2 + (μ_PDB - μ_sim_iter2) = 80.7690 #ITER3: C3_iter3 = C3_iter2 * (Lb_target / Lb_sim_iter2) = 20.5713 # #dihedral_coeff @dihedral:MajorGroove spherical 1 & # 21.0 1 80.7690 1 1 90 0 1 90 0 # #---------- Iteration_4 (fourth correction) ----------- # Measure the persistence length, Lb from the previous simulation # φb0: μ_sim_iter3=81.1807, Lb_sim_iter3=50.72943, Lb_target=50.0 #ITER4: φb0_iter4 = φb0_iter3 + (μ_PDB - μ_sim_iter3) = 80.6920 #ITER4: C3_iter4 = C3_iter3 * (Lb_target / Lb_sim_iter3) = 20.8 dihedral_coeff @dihedral:MajorGroove spherical 1 & 20.8 1 80.6920 1 1 90 0 1 90 0 # @dihedral:Torsion # # In contrast, the @dihedral:Torsion interaction # essentially controls helical pitch and torsional-persistence-length. #---------- Iteration_0 (initial guess) ----------- # For Iteration_0, assume that: # Probability(θ) ~= exp(-U(θ)/kB*T), where: # U(θ) = C*(1 - cos(θ-θ0)) ≈ C*(1/2)*(θ-θ0)^2 # (independent of everything else) # equating the two expressions for Probability(θ) (converting deg->rad) # ==> θ0 = μ and C ≈ kB*T/(σ*π/180)^2 # (units: kB*T = 0.001987207*300 kcal/mole = 0.5961621 kcal/mole) # θ1: μ_PDB = 66.6748, σ_PDB = 4.11554 (in degrees) # ==> C1 = 115.54628 # θ2: μ_PDB = 39.1161, σ_PDB = 5.53557 (in degrees) # ==> C2 = 63.86824 # For the dihedral angle (φt), during ITERATION 0, we assume that: # Probability(φt) ≈ exp(-U(φt) / kB*T) where: # U(φt) = C3*(1 - cos(φt-φt0))*sin(θ1)*sin(θ2) # ≈ C3*(1/2)(φt-φt0)^2*sin(θ10)*sin(θ20) # equating the two expressions for Probability(φt) (converting deg->rad) # ==> φt0 = μ and C3 ≈ kB*T/(σ*π/180)^2 / Ctheta # where Ctheta=sin(θ10)*sin(θ20), Converting degrees->radians again: # C3 ≈ (kB*T/(σ*π/180)^2)/(sin(θ10*π/180)*sin(θ20*π/180)) # φt: μ_PDB = φt0 = -63.7919, σ_PDB = 2.17443 (in degrees) # θ10 = 66.6748, θ20 = 39.1161 (averaged measurements from PDB files) # ==> C3 = 714.4815 # #dihedral_coeff @dihedral:Torsion spherical 2 & # 115.54628 0 0.0 0 1 66.6748 1 0 0.00000 0 & # 63.86824 0 0.0 0 0 0.00000 0 1 39.1161 1 & # 714.4815 1 -63.7919 1 1 90 0 1 90 0 # #---------- Iteration_1 (first correction) ----------- # FOR ITERATION 1, I UPDATED THE PARAMETERS BY HAND. # NOTICED THAT THE TORSIONAL PERSISTENCE LENGTH WAS FAR TOO SMALL, # SO I DOUBLED C1, C2, C3. AT THE TIME I JUSTIFIED THIS CHOICE IN # ORDER TO COMPENSATE FOR THE FACT THAT I ONLY APPLY THIS DIHEDRAL # INTERACTION TO ATOMS ON THE + SIDE OF EACH WRUNG OF THE DNA LADDER. # (There is also a - side. Future iterations will be handled rigorously.) # φt0: μ_sim_iter0=NOT_MEASURED, Lt_sim_iter0=NOT_MEASURED, Lt_target=111.0 # #dihedral_coeff @dihedral:Torsion spherical 3 & # 231.0926 0 0.000 0 1 69.0 1 0 0.00 0 & # 127.7365 0 0.000 0 0 0.00 0 1 40.0 1 & # 1428.963 1 -63.0 1 1 90.0 0 1 90.0 0 # #---------- Iteration_2 (second correction) ----------- # SETTINGS FOR θ01 AND θ02 WILL BE CHOSEN MANUALLY, NOT USING METHOD BELOW # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: θ01: μ_sim_iter1 = , σ_sim_iter1 = # IGNORE: ITER2: θ01_iter2 = θ01_iter1 + (μ_PDB - μ_sim_iter1) = # IGNORE: ITER2: C1_iter2 = C1_iter1 * (σ_sim_iter1 / σ_PDB)^2 = # IGNORE: θ02: μ_sim_iter1 = , σ_sim_iter1 = # IGNORE: ITER2: θ02_iter2 = θ02_iter1 + (μ_PDB - μ_sim_iter1) = # IGNORE: ITER2: C2_iter2 = C2_iter1 * (σ_sim_iter1 / σ_PDB)^2 = # Measure the torsional persistence length, Lt from the previous simulation # SETTINGS FOR φt WILL BE CHOSEN AUTOMATICALLY USING THE METHOD BELOW: # φt0: μ_sim_iter1=-63.166, Lt_sim_iter1=149.35593, Lt_target=111.0 #ITER2: φt0_iter2 = φt0_iter1 + (μ_PDB - μ_sim_iter1) = NOT_UPDATED #ITER2: C3_iter2 = C_iter1 * (Lt_target / Lt_sim_iter1) = 1061.9926 # #dihedral_coeff @dihedral:Torsion spherical 3 & # 231.0926 0 0.000 0 1 70.0 1 0 0.00 0 & # 127.7364 0 0.000 0 0 0.00 0 1 41.0 1 & # 1061.9926 1 -62.0 1 1 90.0 0 1 90.0 0 # #---------- Iteration_3 (third correction) ----------- # SETTINGS FOR θ01 AND θ02 WILL BE CHOSEN MANUALLY, NOT USING METHOD BELOW # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: θ01: μ_sim_iter1 = , σ_sim_iter1 = # IGNORE: ITER3: θ01_iter3 = θ01_iter2 + (μ_PDB - μ_sim_iter2) = # IGNORE: ITER3: C1_iter3 = C1_iter2 * (σ_sim_iter2 / σ_PDB)^2 = # IGNORE: θ02: μ_sim_iter2 = , σ_sim_iter2 = # IGNORE: ITER3: θ02_iter3 = θ02_iter2 + (μ_PDB - μ_sim_iter2) = # IGNORE: ITER3: C2_iter3 = C2_iter2 * (σ_sim_iter2 / σ_PDB)^2 = # IGNORE: Measure the torsional persistence length, Lt from previous sim # IGNORE: φt0: μ_sim_iter2=-62.4373, Lt_sim_iter2=142.3311, Lt_target=111.0 # IGNORE: ITER3: φt0_iter3 = φt0_iter2 + (μ_PDB - μ_sim_iter2) = # IGNORE: ITER3: C_iter3 = C_iter2 * (Lt_target / Lt_sim_iter2) = 828.2180 # CHOOSING C_iter3 MANUALLY. # #dihedral_coeff @dihedral:Torsion spherical 3 & # 210.0 0 0.000 0 1 70.0 1 0 0.00 0 & # 105.0 0 0.000 0 0 0.00 0 1 41.0 1 & # 105.0 1 -62.0 1 1 90.0 0 1 90.0 0 # #---------- Iteration_4 (fourth correction) ----------- # Measure the average and std-dev from the previous simulation: # θ01: μ_sim_iter3 = 70.0779, σ_sim_iter3 = 3.42895 # IGNORE: ITER4: θ01_iter4 = θ01_iter3 + (μ_PDB - μ_sim_iter3) =SET_BY_HAND # IGNORE: ITER4: C1_iter4 = C1_iter3 * (σ_sim_iter3 / σ_PDB)^2 = SEE_BELOW # θ02: μ_sim_iter3 = 41.196, σ_sim_iter3 = 4.34968 # IGNORE: ITER4: θ02_iter4 = θ02_iter3 + (μ_PDB - μ_sim_iter3) =SET_BY_HAND # IGNORE: ITER4: C2_iter4 = C2_iter3 * (σ_sim_iter3 / σ_PDB)^2 = SEE_BELOW # Measure the torsional persistence length, Lt from the previous simulation # φt0: μ_sim_iter3=-63.4017, Lt_sim_iter3=126.3709, Lt_target=111.0 #ITER4: φt0_iter4 = φt0_iter3 + (μ_PDB - μ_sim_iter3) = SET_BY_HAND #ITER4: C_iter4 = C_iter3 * (Lt_target / Lt_sim_iter3) = SET_BY_HAND(90.0) # USING THE FOLLOWING PROCEDURE TO UPDATE C1, C2, C3: # C1 = 2*C, C2 = C, C3 = C dihedral_coeff @dihedral:Torsion spherical 3 & 180.000 0 0.000 0 1 70.0 1 0 0.00 0 & 90.0 0 0.000 0 0 0.00 0 1 41.0 1 & 90.0 1 -62.0 1 1 90.0 0 1 90.0 0 } # LAMMPS supports a large number of force-field styles. We must select # which ones we need. This information belongs in the "In Init" section. # (Hybrid styles used for portability. These choices can be overridden later.) write_once("In Init") { # (Hybrid force fields were not necessary but are used for portability.) units lj # <-- temperature has units of energy, kB=1 atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid spherical pair_style hybrid yukawa \$\{debye_length\} 7.001 pair_modify shift yes # If charges are needed, (assuming biopolymers), try one of: #dielectric 80.0 #pair_style hybrid lj/cut/coul/debye 1.0 4.0 # or (for short distances, below a couple nm) #pair_style hybrid lj/charmm/coul/charmm/implicit 0.9 1.1 pair_modify mix arithmetic special_bonds lj 0.0 0.0 0.0 } } # DNAForceField dna_forcefield.lt000066400000000000000000000204701505070741300437700ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/moltemplate_files# "DNAForceField" is a moltemplate object containing only force-field # information, atomic masses, and bond rules. # (Molecules are defined elsewhere and inherit these properties.) DNAForceField { # Choosing the particle masses: write_once("Data Masses") { @atom:A 2553.29 @atom:B 2553.29 } # Note: These masses were chosen in order to insure that a simulation # using a timestep (Δt) of 1.0 is numerically stable. Using a # universal timestep such as 1.0 will make it easier in the future # to combine this DNA later with other coarse grained molecules. # (See "dna_forcefield_more_comments.lt", located in the # "deriving_force_field_parameters" subdirectory, for details.) # Note: All masses are in units of Δt^2*(energy_units)/(distance_units^2) # Now choose the forces acting on these particles write_once("In Settings") { # Repulsion between the DNA is dominated by electrostatics # Each base-pair has a net charge of -2e (-e per nucleic acid) due # to the phosphate in the backbone. There's a nice picture here: #http://www.mit.edu/~kardar/teaching/projects/dna_packing_website/electro.html # To speed up simulation: Ignore all pairwise/nonbomded forces involving # B-strand particles. Merge all the charge onto the A strand # qi=qj=6 (A-strand) # i j ke*qi*qj/eps_r cutoff pair_coeff @atom:A @atom:A yukawa 14.943 7.001 # qi=qj=0 (B-strand reverse strand) pair_coeff @atom:B @atom:B yukawa 0.000 7.001 # where ke = 8.9875517873681764e09 J*m*C^-2 = 1/4*π*eps_0 # and qi = qj = -e = -1.6021766208e-19 C # and 1 J = (1/4184)*1kcal ("thermochemical calorie") # 1 kcal = 6.0221409e+23 kcal/mole # 1 J = 1.4393262e+20 kcal/mole # and eps_r ~= is the relative dielectric permitivity = 80.0 for water # (Note: eps_r can vary by 15% at biologically relevant temperatures.) # and 1 m = 1.0e9 nm # In units of (kcal/mole)*nm*e^-2, ke*qi*qj/eps_r = 0.415079644208 # =8.9875517873681764e09*(6.0221409e+23/4184)*1e09*(1.6021766208e-19**2)/80 # HOWEVER, IN THIS POLYMER MODEL, EACH ATOM REPRESENTS 3 NUCLEIC ACIDS # So its charge should be -3e (or -6e and 0) --> ke*qi*qj/eps_r is # ke*qi*qj/eps_r = 3.7357167978727794 (-3e) # ke*qi*qj/eps_r = 14.942867191491118 (-6e) # (Double check: I should get something like 0.71*kB*T, since # kB*T = 0.001987207*300kcal/mole, and 0.71 is the Bjerrum length in water) #https://en.wikipedia.org/wiki/Coulomb's_law } write_once("In Settings") { # To increase the simulation speed, only calculate # interactions between atoms in one of the two strands: group gGhostStrand type @atom:B group gHardStrand type @atom:A neigh_modify exclude group gGhostStrand all } # 2-body (bonded) interactions: # # Ubond(r) = (k/2)*(r-0)^2 # however LAMMPS uses this formula instead: # = K * (r-0)^2 (K=k/2) # # http://lammps.sandia.gov/doc/bond_harmonic.html # # The corresponding command is: # # bond_coeff bondType bondstylename K r0 # write_once("In Settings") { # @bond:BasePair is the bondlength between particles # in opposite strands bond_coeff @bond:BasePair harmonic 280 1.482 # @bond:Backbone is the bondlength between successive particles # belonging to the same strand. bond_coeff @bond:Backbone harmonic 135 1.637 } # 3-body angular interactions are USUALLY handled in LAMMPS by adding # lines to the "Data Angles" section, and defining an angle_coeff. # However in this particular implementation, we are using # "dihedral_style spherical" which couples the 3-body interactions # AND the 4-body torsion angle interactions together in the same interaction. # For "dihedral_style spherical", the forumula for the energy used depends on # both the 3-body bond angles (θ1, θ2) and the torsion angle (φ). # # __@------------------>@ # /| / \ `\ # / θ1 θ2_ .`\ # / <-' `--->`\ # / . `\ # / . `\ # / . `\_ # / . φ _@ # / . _/| # @ .-' # # The general formula for the energy is an expansion. First I'll show the # general formula, and then, later I'll show the specific formula we want. # # General formula below: # E(φ,θ1,θ2) = # \sum_{i=1}^N C_i * Φ_i(φ) * Θ_{1i}(θ1) * Θ_{2i}(θ2) # Where: # Φ_{i}(φ) = u_i - \mathrm{cos}((φ - a_i)*K_i) \\ # Θ_{1i}(θ1) = v_i - \mathrm{cos}((θ1 - b_i)*L_i) \\ # Θ_{2i}(θ2) = w_i - \mathrm{cos}((θ2 - c_i)*M_i) # # In general, the LAMMPS command is: # # dihedral_coeff @dihedral:TYPE_NAME spherical n & # C_1 K_1 a_1 u_1 L_1 b_1 v_1 M_1 c_1 w_1 & # C_2 K_2 a_2 u_2 L_2 b_2 v_2 M_2 c_2 w_2 & # : : : : : : : : : : # C_n K_n a_n u_n L_n b_n v_n M_n c_n w_n & # # However, in this model, we use the simpler equation with only 3 terms: # # E(φ,θ1,θ2) = # C1*(1-cos(θ1-θ10)) + # C2*(1-cos(θ2-θ20)) + # C3*(1-cos(φ-φ0)) * sin(θ1-θ10) * sin(θ2-θ20) # # The last term (which depends on the torsion-angle, φ) is multiplied by # sin(θ1) * sin(θ2) in order to avoid the singularity which would # otherwise occur as either θ1 or θ2 approaches 0 or 180 degrees. # # And consequently, the lammps command we should use has the following form: # # dihedral_coeff @dihedral:TYPE_NAME spherical 3 & # C1 0 0 0 1 θ10 0 0 0 0 & # C2 0 0 0 0 0 0 1 θ20 0 & # C3 1 φ0 1 1 90.0 0 1 90.0 0 write_once("In Settings") { # @dihedral:MajorGroove # # The @dihedral:MajorGroove interaction (defined below) essentially controls # how easy it is to bend the DNA perpendicular to its axis, which determines # its persistence length. For this dihedral interaction, we don't need # add 3-body angle terms, since these are handled by @dihedral:Torsion. # # In contrast, the @dihedral:Torsion interaction essentially # controls the helical pitch and torsional-persistence-length. dihedral_coeff @dihedral:MajorGroove spherical 1 & 20.8 1 80.7 1 1 90 0 1 90 0 # @dihedral:Torsion # # In contrast, the @dihedral:Torsion interaction # essentially controls helical pitch and torsional-persistence-length. dihedral_coeff @dihedral:Torsion spherical 3 & 180.000 0 0.000 0 1 70.0 1 0 0.00 0 & 90.0 0 0.000 0 0 0.00 0 1 41.0 1 & 90.0 1 -62.0 1 1 90.0 0 1 90.0 0 } # LAMMPS supports a large number of force-field styles. We must select # which ones we need. This information belongs in the "In Init" section. # (Hybrid styles used for portability. These choices can be overridden later.) write_once("In Init") { # (Hybrid force fields were not necessary but are used for portability.) units lj # <-- temperature has units of energy, kB=1 atom_style full bond_style hybrid harmonic angle_style none dihedral_style hybrid spherical pair_style hybrid yukawa \$\{debye_length\} 7.001 pair_modify shift yes # If charges are needed, (assuming biopolymers), try one of: #dielectric 80.0 #pair_style hybrid lj/cut/coul/debye 1.0 4.0 # or (for short distances, below a couple nm) #pair_style hybrid lj/charmm/coul/charmm/implicit 0.9 1.1 pair_modify mix arithmetic special_bonds lj 0.0 0.0 0.0 } } # DNAForceField dna_monomer.lt000066400000000000000000000014301505070741300433350ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/moltemplate_files# Monomers are simply "dumbell" shaped molecules consiting of two particles. # # # -@A- # | # -@B- # # # Eventually we will link multiple monomers together to form a # ladder-shaped polymer: # # # -@A--@A--@A--@A--@A--@A-- # ... | | | | | | . . . # -@B--@B--@B--@B--@B--@B-- # import "dna_forcefield.lt" # defines "DNAForceField" DNAMonomer inherits DNAForceField { # atom-id(name) mol-id atom-type charge x y z write("Data Atoms") { $atom:a $mol @atom:A 0.0 0.000 -0.74000 0.0000000 $atom:b $mol @atom:B 0.0 0.000 0.74000 0.0000000 } write("Data Bonds") { $bond:bp @bond:BasePair $atom:a $atom:b } } system.lt000066400000000000000000000005071505070741300423670ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example/moltemplate_filesimport "dna_polymer.lt" # <-- Defines "DNAPolymer" dna_polymer = new DNAPolymer # What kind of boundary conditions are we using? write_once("In Init") { boundary s s s # <-- periodicity in x y z directions } # "f" stands for "fixed" # "p" stands for "periodic" # "s" stands for "shrink-wrapped" (non-periodic) run.in000066400000000000000000000033421505070741300361310ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example# -- Init Section -- # The forces between DNA strands depend on the salt concentration, # so we must specify the salt concentration beforehand. # We do this indirectly by specifying the Debye length. Do this now. variable debye_length equal 1.0 # Now specify the force field styles and atom styles: include "system.in.init" # -- Atom Definition Section -- # atom geometry and topology: read_data "system.data" # -- Settings Section -- # force field parameters: include "system.in.settings" # -- Run Section -- timestep 1.0 # By definition. Masses should be adjusted accordingly. dump 1 all custom 10000 traj.lammpstrj id mol type x y z ix iy iz # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # kB*T = 0.001987207*300 kcal/mole = 0.5961621 # kB*Tstart kB*Tstop tdamp randomseed fix fxlan all langevin 0.5961621 0.596162 10000.0 123456 fix fxnve all nve # To make visualization easier, keep the average position centered at 0,0,0. # (This will prevent the polymer from drifting away.) fix fxcen all recenter 0.0 0.0 0.0 # Make sure the particles remain allocated evenly over the processors. # (roughly the same number of particles assigned to ever processor) fix fxbal all balance 50000 1.03 shift xyz 20 1.03 # (See http://lammps.sandia.gov/doc/fix_langevin.html) thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 5000 # time interval for printing out "thermo" data thermo_modify norm yes #(optional, makes energy numbers easier to understand) run 100000000 write_data system_after_nvt.data run.in.min000066400000000000000000000035241505070741300367150ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/simple_dna_example# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # # ------------------------------- Initialization Section -------------------- # The forces between DNA strands depend on the salt concentration, # so we must specify the salt concentration beforehand. # We do this indirectly by specifying the Debye length. Do this now. variable debye_length equal 1.0 # Now specify the force field styles and atom styles: include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # atom geometry and topology: read_data "system.data" # ------------------------------- Settings Section -------------------------- # force field parameters: include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- # Note: The minimization step is not necessary in this example. However # in general, it's always a good idea to minimize the system beforehand. thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 5 dump 1 all custom 10000 traj_min.lammpstrj id mol type x y z ix iy iz min_style cg min_modify dmax 0.05 # To make visualization easier, keep the average position centered at 0,0,0. # (This will prevent the polymer from drifting away.) fix fxcen all recenter 0.0 0.0 0.0 # Make sure the particles remain allocated evenly over the processors. # (roughly the same number of particles assigned to ever processor) fix fxbal all balance 500 1.03 shift xyz 20 1.03 # Now minimize the system minimize 1.0e-4 1.0e-6 100000 400000 # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) write_data system_after_min.data twist_motor_supercoiling/000077500000000000000000000000001505070741300363225ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particlesREADME.md000066400000000000000000000062561505070741300376120ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoilingTwist Motors acting on DNA ==================== This example demonstrates how to prepare a simulation of circular double-stranded (ds) DNA containing a "twist motor" (a machine that applies a torsional torque on the polymer). ![Twist motor](../images/twist_motor_3bp2p_LLR.jpg) → ![Twisted DNA polymer](https://i1.ytimg.com/vi/xU2QzDDmuyA/hqdefault.jpg) This example uses the "3bp2p" DNA model described [here](../simple_dna_example). In biology, machines like gyrase cause double stranded breaks allowing the polymer to pass through itself at times that would preferentially generate a negative supercoiling density throughout the DNA. These machines have the effect of twisting the DNA. In this example, "twist motors" are implemented in a much more simple way as rotary motors. There are two types of rotary motors implemented: 1) Motors that apply a constant torque to the polymer https://www.youtube.com/watch?v=tnhUKxsAaqw 2) Motors that twist at a constant rate https://www.youtube.com/watch?v=xU2QzDDmuyA ## Prerequisites LAMMPS must be compiled with the "MOLECULE" AND "EXTRA-MOLECULE" packages enabled. If LAMMPS generates the following error: "dihedral_style spherical: Unknown dihedral style", then you must follow [these instructions](https://docs.lammps.org/Build_package.html), and recompile LAMMPS. It also requires that the "fix twist" feature has been enabled in LAMMPS. (As of 2019-5-05, you must download "fix_twist.cpp" and "fix_twist.h" from https://github.com/jewettaij/lammps/tree/fix_twist/src/USER-MISC and copy those 2 files into the "src/" subdirectory of our LAMMPS folder, and re-compile LAMMPS. Hopefully in the future this won't be necessary.) After enabling the packages you need (and, if necessary copying the "fix_twist.cpp" and "fix_twist.h" files), you must (re)compile LAMMPS to enable the features that this example uses. If, when running LAMMPS, you receive this error message "Unknown dihedral style", "Unknown fix", or something similar, it means you did not successfully follow the instructions above. ## WARNING These files (originally uploaded on 2019-12-10) contain many comments (beginning with "#") which are probably misleading and no longer relevant. I will try to clean up these files over time. Please let me know if anything doesn't work. ## Instructions Instructions on how to build LAMMPS input files and run a short simulation are provided below The following file contain instructions explaining how to generate the curve that you want the DNA polymer to follow. (You can also run it as an executable.) ./STEP_1_generate_initial_path.sh The next file explains how to convert this curve into a moltemplate file, and how to run moltemplate on that file. (You can also run it as an executable.) ./STEP_2_generate_LAMMPS_files.sh Finally, to run the LAMMPS simulation follow the instructions in this file: STEP_3_run_sim.sh You will have to edit the file to specify the name of the LAMMPS binary you are using (for example, "lmp_ubuntu"), and the number of processors Note that the simulation was run without using a thermostat, so there is no random thermal motion in this simulation. (This can easily be switched on by editing the "run.in" file.)README_langevin_damping_discussion.txt000066400000000000000000000163761505070741300456620ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling# In the "run.in" file, I use these settings: # # kB*T kB*T tdamp seed fix fxlan all langevin 1.0 1.0 100.0 48279 # What "tdamp" parameter should we use? # # Recal "tdamp" is the time necessary for a particle to forget its former # velocity due to random thermal/viscous forces (interactings with a heat bath). # I sometimes complain about using large "tdamp" parameters. # However when the polymer moves diffusively (in other words, when the # movement that we care about occur on timescales much larger than tdamp), # THEN the system evolves at a rate which is inversely proportional to "tdamp". # Consequently, for my initial tests I usually use a pretty large tdamp value. # So we set the "tdamp" parameter to something similar to the save interval # (used in the "dump" command below), multiplied by the "timestep" size, # since there is no point in setting it to larger than this interval. # The point here is not to reproduce physically accurate dynamics # at short time intervals (which would require a very small tdamp # parameter, like "1.0"). The point is to search conformational space # efficiently at long, long timescapes. # Later, perhaps we can reduce tdamp to 10.0 or 1.0, to see if it makes # a difference (I can't imagine it does, but we can check this). # # # # # # # ################################################################ # NOTES to myself explaining the parameters I (might be) using ################################################################ ##################### DETAILS/SCRATCHWORK: #################### # # Choosing the parameters minimalist simulation of identical particles. # which interact repulsively according to U(r) ~ ε*(σ/r)^n # ("ε"<-->"epsilon", "σ"<-->"sigma") # Recall for diffusive motion: # # = D * t # D = kB*T / gamma (gamma = damping coeff w units force/velocity) # <==> # = t * tdamp*(kB*T/m) (tdamp = (gamma / m)^-1 = damping time) # <==> # D = tdamp*(kB*T/m) # ##### # # Check: This makes sense in terms of a random walk. # = N_s * b^2 (where N_s = number of steps, and b = the step size) # = (t / tdamp) * (v * tdamp)^2 ("v" = velocity, where m*v^2 ~ kB*T) # = t* v^2 * tdamp # = t * (kB*T/m)*tdamp (exploiting m*v^2 ~ kB*T) # (all this is ignoring dimensionless constants of order unity) # ##### Now introduce a simulation timestep "dt". # Let t = N * dt # # = D * N * dt # ##### What is "dt"? # # dt ~ w^(-1) = (k/m)^(-1/2) ("w" = harmonic oscillation frequency # "k" = second derivative of U(r) around r) # Let U(r) = ε * (σ/r)^a # # d^2 ε / σ \^(a+2) # k = --- U(r) = --- * |---| # dr^2 σ^2 \ r / # # Where "r" is the distance of closest approach (between two particles). # At thermal equilibrium, this should satisfy # # kB*T ~ U(r) = ε * (σ/r)^a # # / r \ / ε \^(1/a) # --> |---| = |----| # \ σ / \kB*T/ # # [ m / ε \^(a+2)/a ] ^ (1/2) # dt ~ (m/k)^(1/2) ~ [ σ^2 --- |----| ] # [ ε \kB*T/ ] # ##### Plug back into = D N dt # What we want to maximize is the distance traveled by diffusion # (relative to the particle diameter, "σ") # # _______D______ * N * ________________dt_________________ # ' ` ' ` # # 1 kB*T [ σ^2 m / ε \^(a+2)/a ] ^ (1/2) # ----- = --- ------ * tdamp * N * [ ------- |----| ] # σ^2 σ^2 m [ ε \kB*T/ ] # # Constraints: WLOG, set σ = 1 # ε = kB*T (otherwise, "σ" is meaningless) # # Express /σ^2 in terms of innertial time scale t_m = sqrt(m*σ^2 / kB*T) # Interpretation: # t_m = time for a particle of kinetic-energy energy kB*T and mass m to travel s # (ballistically) # # 1 tdamp # ----- = -------- * tdamp * N * [ t_m^2 ] ^ (1/2) = -------- * N # σ^2 t_m^2 t_m # # # If σ=1 and kB*T=1, # # = (tdamp/sqrt(m)) * N (subject to constraint that dt ~ sqrt(σ^2 m/ε)) # # # RANGE CONSTRAINTS: # # 1) dt must be << t_m (the innertial time) # This happens autmatically because both t_m and dt scale ~ sqrt(m) # # 2) tdamp can not exceed "t" # (otherwise the simulation is not behaving diffusively on timescale t) # # So we set tdamp ~= t = N * dt # This results in: # 1 1 1 kB*T 1 kB*T # ----- = --- D * t = --- D * N * dt = --- ---- tdamp N*dt = --- ---- (N*dt)^2 # σ^2 σ^2 σ^2 σ^2 m σ^2 m # # 1 # = ------ N^2 * dt^2 # t_m^2 # # However both t_m and dt are proportional to sqrt(m). # # ---> Hence, the result () does not depend on the choice of m. # (assuming dt is chosen optimally). This makes sense. # Under optimal conditions only depends on the number # of timesteps, N, not m. # So, for convenience, choose m so that timescales are convenient. # ################################### # Recap: # σ = in nm (varies, but near unity) # ε = in kcal/mole (neary unity but varies depending on interaction) # kB = 1 #(exactly, equivalent to "units lj", which we are using) # T = 0.5961621 (0.001987207*300 in kcal/mole) # dt = 1 # m = depends on dt and particle type (see below) # m = (d^2 U(r)/dr^2) * (dt*Nperiod/2*pi)^2 # tdamp ~= t = N * dt # N~=simulation length # (solve for t_D. Check that it should be << t) # # In the past I used to set m=1 for convenience. # However, when multiple different kinds of particles and interactions are # present, I think it makes more sense to make dt a constant, and choose # the particle mass accordingly to maintain the same oscillation frequency. # (We are not trying to get microscopic dynamics correct, only the # thermodynamics, so we set all these frequencies to 1/Nperiod*dt) # Recall that: # dt = sqrt( m / (d^2 U(r)/dr^2) ) * (2*pi / Nperiod) # (Nperiod >> 1, dimensionless. Typically, I set Nperiod = 10 or 20) # Check the force-field for the maximum value of (d^2U(r)/dr^2) # which are accessible to the particle at the given temperature. # (For the specific case of U(r) ~= 1/r^n, then # dt~=sqrt(σ*σ*m/kB*T) / Nperiod, but our case is more general) # # # # ------------ t_D (the diffusion timescale) ---------- # Useful to check what is t_D. # t_D = timescale over which diffusion displaces particles by # a distance (squared) of σ^2. It is given by σ^2= D*t_D # (reminder: D = tdamp*(kB*T/m)) # <--> t_D = σ*σ / D # # (The goal is to maximize , not keep t_D = 1) # # t_D should be << N*dt. Make sure that this is so. If not increase N # # recall that # D = (kB*T / m) * tdamp README_visualize.txt000066400000000000000000000061531505070741300421200ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system_after_min.data" You can also use "system.data" file, but the atoms near the twist motor might have the wrong type and color. Either file will work. Note that you need to minimize the system by running LAMMPS with "run.in.min" in order to create the "system_after_min.data" file used here.) topo readlammpsdata system_after_min.data full # "system.data" also works animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5} pbc box -shiftcenterrel {-0.5 -0.5 -0.5} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) STEP_1_generate_initial_path.sh000077500000000000000000000017071505070741300442600ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling#!/usr/bin/env bash # The following lines of BASH script generate a 3-column coordinate file # ($DEST_FILE) containing the coordinates for a circular ring of points. # Later we will use "genpoly_lt.py" to generate a polymer by placing # a monomer at every one of these points. # This can be done more easily using moltemplate's .move() and .rot() commands. # But in this example, I wanted to show how to create a polymer that # follows the shape of a general curve. DEST_FILE="moltemplate_files/init_crds_polymer_backbone.raw" rm -f "$DEST_FILE" N_MONOMERS=500 L_MONOMER=0.98293 #<--relaxed distance between monomers along the polymer axis PI=3.141592653589793 R_CIRCLE=`echo "$L_MONOMER*$N_MONOMERS/(2*$PI)" | bc -l` for ((i=0; i<$N_MONOMERS; i++)); do XCOORD=`echo "$R_CIRCLE*c(($i+0.5)*2*$PI/$N_MONOMERS)" | bc -l` YCOORD=`echo "$R_CIRCLE*s(($i+0.5)*2*$PI/$N_MONOMERS)" | bc -l` ZCOORD=0.0 echo "$XCOORD $YCOORD $ZCOORD" >> "$DEST_FILE" done STEP_2_generate_LAMMPS_files.sh000077500000000000000000000135351505070741300437710ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling# Use these commands to generate the LAMMPS input script and data file # Create LAMMPS input files this way: cd moltemplate_files # NOTE: It would be much simpler to create the polymer in this example by # adding some .move() and .rot() commands directly into the "system.lt" file. # But instead, I wanted to demonstrate how to use the "genpoly_lt.py" tool # to create a polymer that follows the shape of an arbitrary curve. # # I use the "genpoly_lt.py" to generate a moltemplate file (.LT file) # describing the polymer you want to simulate. You must specify the # name of the moltemplate object which will be used as the monomer subunit # in the final polymer (eg. "DNAMonomer"), as well as any bonds (or angles # or dihedrals) linking one monomer to the next monomer, as well as the # helical twist angle (if applicable). All of the details regarding # the behaviour of the polymer are contained in the "dnamonomer.lt" file # which defines the "DNAMonomer" object, as well as a link to the file # which defines "DNAForceField" (which DNAMonomer uses). For details, see: # https://github.com/jewettaij/moltemplate/blob/master/doc/doc_genpoly_lt.md genpoly_lt.py -circular yes \ -helix 102.7797 \ -bond Backbone a a \ -bond Backbone b b \ -dihedral MajorGroove b b a a 0 1 1 2 \ -dihedral Torsion a a b b 1 0 0 1 \ -polymer-name 'DNAPolymer' \ -inherits 'DNAForceField' \ -monomer-name 'DNAMonomer' \ -header 'import "dna_monomer.lt"' \ -padding 20,20,60 \ < init_crds_polymer_backbone.raw > dna_polymer.lt # (Note: The "-helix" parameter represents the twist-per-monomer (Δφ) at the # start of the simulation. Example "genpoly_lt.py -helix 102.857 ...") # Add twist motors. # If I only wanted to add a single twist motor, it would be easy to manually # add some extra lines to the "dna_polymer.lt" file. However here I wrote # this script to make it possible to put many, many twist motors along the # polymer. To do that, I created a new script named "genpoly_modify_lt.py" # which generates many modifications to a polymer at user-defined locations. # It's overkill for what we need in this example since we only use 1 motor. # "genpoly_modify_lt.py" needs to know the length of the polymer we created. # Count the number of non-blank, non-comment lines in the coordinate file: N_MONOMERS=`awk '{if ((NF>0) && (substr($1,1,1)!="#")) {n++}} END{print n}' < init_crds_polymer_backbone.raw` echo '' >> dna_polymer.lt echo 'import "dna_twist_motor.lt"' >> dna_polymer.lt echo '' >> dna_polymer.lt # Now run the script that makes (potentially) # many modifications to the polymer. # In our case it will modify the polymer to add a twist motor. # The position of that motor is in the file "mod_locations.txt" # (which currently only has one entry). For more details, see: # https://github.com/jewettaij/moltemplate/blob/master/doc/doc_genpoly_modify_lt.md genpoly_modify_lt.py \ -circular yes \ -polymer-name DNAPolymer \ -length $N_MONOMERS \ -locations mod_locations.txt \ -bond Motor a a 1 2 \ -bond Disable b b 1 2 \ -dihedral MajorGrooveML b b a a 0 1 1 2 \ -dihedral MajorGrooveMR a a b b 1 2 2 3 \ -dihedral Disable a a b b 2 1 1 2 \ -dihedral Disable b b a a 1 2 2 3 \ -dihedral Disable b a a b 1 1 2 2 \ -set-atoms 6 "system.in.types" "type" b b a a b b 0 1 1 2 2 3 Bm2 Bm Am Am Bm Bm2 \ -fix-nbody 4 "fix_twist_torque_5_kcal_per_radian.in" fxTw all twist torque b a a b 1 1 2 2 "5.0" \ -fix-nbody 4 "fix_twist_constant_rate.in" fxTw all twist constrain b a a b 1 1 2 2 "5.0 100 8640" \ >> dna_polymer.lt # NOTE: To force the motor to twist at a constant rate (instead of applying # a constant torque), use this instead. # # -fix-nbody 4 "fix_twist_rate_5.0_100_14400.in" fxTw all twist torque b a a b 1 1 2 2 "5.0 100 14400" # (WARNING: Simulation can become numerically unstable if twisted too far.) # ---------- OPTIONAL ------------------------------------- # --- Delete the bond interfering with the twist motor. --- echo '' >> dna_polymer.lt echo 'DNAPolymer {' >> dna_polymer.lt # Note: We already disabled this bond using "-bond Disable b b 1 2" # (by setting its spring constant to 0). However you actually have # to delete that bond if you want it not to appear in visualization # software tools like VMD (which was my goal). To delete the bond, # you have to know its $bond: name. Bonds generated by genpoly_lt.py # have names like "genp_bondi_j", where "j" indicates the monomer (from # mod_locations.txt) and "i" represents the bond-per-monomer (2 here). awk -v N=$N_MONOMERS '{print " delete genp_bond2_"1+($1+1)%N}' < mod_locations.txt >> dna_polymer.lt awk -v N=$N_MONOMERS '{print " delete gpm_bond2_"1+($1)%N}' < mod_locations.txt >> dna_polymer.lt echo '}' >> dna_polymer.lt # ---------- OPTIONAL ------------------------------------- # Then run moltemplate on "system.lt". # (Note: "system.lt" contains a reference to the polymer file we created.) moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* fix_twist*.in system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: Delete other temporary files: rm -f init_crds_polymer_backbone.raw rm -f dna_polymer.lt cd ../ STEP_3_run_sim.sh000077500000000000000000000012441505070741300414130ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min lmp_mpi -i run.in # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 8 lmp_mpi -i run.in # (assuming you have 8 processors available) moltemplate_files/000077500000000000000000000000001505070741300420275ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoilingderiving_force_field_parameters/000077500000000000000000000000001505070741300504025ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling/moltemplate_filesderiving_force_field_parameters/README_STEP1_choose_initial_params.txt000066400000000000000000000061121505070741300574300ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling/moltemplate_filesTo generate a reduced-atom (a.k.a. "coarse-grained") model of DNA, we chose a subset of the atoms in real DNA where we would place coarse-grained beads. In particular, for this model, we chose to place coarse-grained beads at the locations of the C3' atoms in the backbones of real DNA, at EVERY THIRD BASE PAIR. Then we added bonds (and also angle and dihedral interactions) to these beads and chose their parameters (eg. spring stiffnesses) so that the resulting simulated polymer had the same structure (and behavior) of real DNA. To do this, the force-field parameters for the coarse grained DNA model were chosen to reproduce the geometry and shape heterogeneity found in structures of DNA found in the PDB database (at https://www.rcsb.org). It was not feasible (or advisable) to measure these distances and angles for every structure in the PDB database. Instead, a (hopefully) unbiased subset of PDB files containing DNA structures were selected using the procedure explained here: https://github.com/jewettaij/dlpdb/blob/master/examples/dna_example/README_STEP_1_prepare_pdb_files.sh --- UGLY DETAILS: --- Then these files were processed to discarding overhangs, end-caps, and molecules which were not DNA. (This process was semi-automated. The resulting PDB files were inspected visually and (occasionally) discarded.) (Then, the order of the bases in the PDB file was changed ("interleaved") so that the double-stranded DNA is treated as a single polymer (instead of 2 polymers), and the residue-ID/SeqNum numbers increase along the length of that (double stranded) polymer.) --------------------- Then the distrubution of distances and angles (between various combinations of atoms from different bases) was calculated using the procedure outlined here: https://github.com/jewettaij/dlpdb/blob/master/examples/dna_example/statistics_keeping_every_3rd_base_pair/calc_distances_angles.sh These distributions were fit to the normal distribution (by calculating the average and standard deviations of these measured quantities). An initial guess for the force-field parameters was made in order to reproduce the observed distribution of measured quantities. For example, it was assumed that the distribution between a given pair of bonded beades (eg. "r"), is given by a Boltzmann distribution: P(r) = A * exp(-0.5*k*(r-r0)^2 / (kB*T)) Matching these with the measured distribution of lengths from the PDB files yeilds: r0 = average distance between that pair of atoms in the pdb file, and k = kB*T / σ^2, where "σ" is the observed standard deviation, and "T" is the temperature of the simulation we plan to run. This was repeated for every bond type, (and angle type, and dihedral type) which existed in the coarse grained model. This crude approach provides a reasonable first guess for the force-field parameters, but it ignores the effects of constraints and other nearby atoms on these measured distances and angles. So we will have to refine these parameters later to compensate for these other effects. There is a picture of the resulting coarse-grained DNA model here: https://github.com/jewettaij/dlpdb deriving_force_field_parameters/README_STEP2_refinement.txt000066400000000000000000000070571505070741300552420ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling/moltemplate_files# The procedure described in README_STEP1 generates a crude initial guess # for the force-field parameters of the simulation a biomolecule. After # this guess, it is necessary to refine the choice of force field parameters. # We did this iteratively by running simulations, measuring the distances # and angles, adjusting the parameters, running more simulations, etc... # # At each iteration, a long simulation was run. # After each simulation the distances and angles between the corresponding # beads in the coarse grained model were measured (and modeled by a normal # distribution "θ0_sim", "σsim"). Then the force-field parameters were # adjusted (using the procedure described below), and the cycle was repeated. # The goal is to iterate until: # θ0_sim=θ0_target and σsim = σtarget (+/- some tolerance) ############### ITERATION PROCEDURE #################### # "θ0" represents the target average "θ" (angle) parameter # If the target θ0 is two degrees larger than the measured θ0 # (for example) then we increase the theta0 parameter by that amount. # Average angle and distance parameters corrected using: θ0_new = θ0_old + (θ0_target - θ0_sim) # The normal relationship between the Hooke's law constant # Utheta = (k/2)*(θ-θ0)^2 is: # k_param = kB*T/σ^2 # (Careful. LAMMPS uses this convention instead: K*(θ-θ0)^2) # If the fluctuations in theta that we measured in our latest # simulation were 10% larger (x1.10) larger than the target, # then we increase the k_param by the square of that ratio (1.10^2) k_new = k_old * (σsim/σtarget)^2 ############################################################################## # The procedure above works well for distances and angles, however we did not # follow for dihedral angles. While this procedure generates DNA with the # correct shape, it does not generate DNA with the correct mechanical properties # (ie. stiffness). Apparently, DNA is crystallized under conditions which # make it more straight than would be in liquid water under physiological # conditions. Consequently the DNA models generated this way are too stiff. # To deal with this, we chose dihedral angle stiffness parameters # (and angle stiffness parameters) which reproduced the measured # persistence length and torsional persistence length of double-stranded DNA. # (50nm and 111nm, respectively). This was usually done by hand, iteratively. # # If interested, you can follow the process of how this was done by reading # the "dna_forcefield_more_comments.lt" file (located in this directory). # Again, at each iteration a separate simulation was run (using force field # parameters derived from the previous iteration). This file contains those # force field parameters as well as the distances, angles, and persistence # lengths measured after each simulation. # # After 4 iterations, the resulting measured mechanical properties were: # | this model | experimenal | # ---------------------------------------------------------------------------- # persistence length: | 48.7101 nm | 50 nm | # torsional persistence length: | 109.9752 nm | 110 nm | # helical twist angle between monomers (3bp): | 102.7797 deg | see below | # -> helical twist angle between base-pairs: | 34.2599 deg | 34.3 deg | # distance along the axis between monomers (3bp):| 0.98293 nm | see below | # -> distance along the axis between base-pairs: | 0.32764 nm | 0.332 nm | ############################################################################## deriving_force_field_parameters/dna_forcefield_more_comments.lt000066400000000000000000000605711505070741300566270ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling/moltemplate_files# "DNAForceField" is a moltemplate object containing only force-field # information, atomic masses, and bond rules. # (Molecules are defined elsewhere and inherit the properties of DNAForceField.) DNAForceField { # Choosing the particle masses: write_once("Data Masses") { @atom:A 2553.29 @atom:B 2553.29 } # Why? Molecular motion at small length scales is Brownian (not ballistic). # Consequently, particle masses do not matter. We can choose the # them to be anything we like as long as the physical processes we are # interested in occur at zoomed-out timescales where the motion of each # particle appears random (diffusive, brownian). For convenience # all masses are chosen to insure that a timestep (Δt) of 1.0 is numerically # stable. This makes it much easier to combine radically different kinds # of coarse-grained molecules together in the same simulation later on. # For numerical stability, all oscillations in the simulation should not # occur faster than once every 12 timesteps. Let's define Nperiod=12. # The mass, m, is determined by assuming that the timestep width, Δt=1, and # sqrt(k_max/m) = 2π/(Nperiod*Δt) and solving for m # --> m = (k_max*(Nperiod**2)/((2*pi)**2)) # (For harmonic forces, k is the largest spring constant. More generally # k_max should be an upper bound for the second derivative of the energy with # respect to position, d^2U(r)/dr^2, which is accessible at this temperature. # This depends on the force-field you are using and the temperature. # In this case: I set k_max ≈ 650 kcal/mol / nm^2 (when temperature≈300K). # Here there are 2 types of particles in this DNA backbone: "A" and "B". # They correspond to the DNA backbone for the two opposite chains. I gave # them different atom type names to make it easy to distinguish them visually # Note: All masses are in units of Δt^2*(energy_units)/(distance_units^2) # Now choose the forces acting on these particles write_once("In Settings") { # Repulsion between the DNA is dominated by electrostatics # Each base-pair has a net charge of -2e (-e per nucleic acid) due # to the phosphate in the backbone. There's a nice picture here: #http://www.mit.edu/~kardar/teaching/projects/dna_packing_website/electro.html # COMMENTING OUT THE ORIGINAL MODEL: # All particles have charge. Each particle corresponds to 3 bases # qi=qj=3 # i j ke*qi*qj/eps_r cutoff #pair_coeff @atom:A @atom:A yukawa 3.7357167978727794 7.001 #pair_coeff @atom:B @atom:B yukawa 3.7357167978727794 7.001 # NEW MODEL: # To speed up simulation: Ignore all pairwise/nonbomded forces involving # B-strand particles. Merge all the charge onto the A strand # qi=qj=6 (A-strand) # i j ke*qi*qj/eps_r cutoff pair_coeff @atom:A @atom:A yukawa 14.94286719149112 7.001 # qi=qj=0 (B-strand reverse strand) pair_coeff @atom:B @atom:B yukawa 0.00000000000000 7.001 # where ke = 8.9875517873681764e09 J*m*C^-2 = 1/4*π*eps_0 # and qi = qj = -e = -1.6021766208e-19 C # and 1 J = (1/4184)*1kcal ("thermochemical calorie") # 1 kcal = 6.0221409e+23 kcal/mole # 1 J = 1.4393262e+20 kcal/mole # and eps_r ~= is the relative dielectric permitivity = 80.0 for water # and 1 m = 1.0e9 nm # In units of (kcal/mole)*nm*e^-2, ke*qi*qj/eps_r = 0.415079644208 # =8.9875517873681764e09*(6.0221409e+23/4184)*1e09*(1.6021766208e-19**2)/80 # HOWEVER, IN THIS POLYMER MODEL, EACH ATOM REPRESENTS 3 NUCLEIC ACIDS. # SO ITS CHARGE SHOULD BE -3e not -e. Hence ke*qi*qj/eps_r is 9 times larger # ke*qi*qj/eps_r = 3.7357167978727794 # (Double check: I should get something like 0.71*kB*T, since # kB*T = 0.001987207*300kcal/mole, and 0.71 is the Bjerrum length in water) #https://en.wikipedia.org/wiki/Coulomb's_law } write_once("In Settings") { # To increase the simulation speed, only calculate # interactions between atoms in one of the two strands: group gGhostStrand type @atom:B group gHardStrand type @atom:A neigh_modify exclude group gGhostStrand all } # Determining the force-field from statistics: # Bond spring-constants are estimated using the approximation for # the distribution of bond-distances for a 1-dimensional spring. # P(|x-x0|) = A * exp(-0.5*((x-x0)/σ)^2) # (Here "A" is a normalization constant which we ignore, # and "σ" is the standard-deviation of the spring-length, which we can # measure independently. One could do this by running an all-atom # simulation. However, here I measure the statistics for these distances # from the structures present in the PDB-database.) # # In a simulation at thermal equilibrium, this should satisfy the # Boltzmann distribution. For a spring in 1-dimension, this is: # # P(|x-x0|) = A * exp(-0.5*k*(x-x0)^2 / (kB*T)) # # where # k = the spring constant used in the simulation # kB*T = 1.0 in reduced units (units lj) # (kB = boltzmanns_constant=0.001987207 in units of(kcal/mole)*(Kelvin^-1)) # # Setting the two distributions equal to each-other implies k/kB*T = (1/σ)^2 # which gives us a very crude estimate for "k" used in the simulation: # # k = kB*T / σ^2 (Note: LAMMPS uses K instead of k, where K=k/2) # # I match the harmonic spring constants for angles and dihedrals the same way. # # (For a spring in 2-D, P(|r-r0|) = A*|r-r0| * exp(-0.5*k*|r-r0|^2 / (kB*T)) # in 3-D, P(|r-r0|) = A*|r-r0|^2*exp(-0.5*k*|r-r0|^2 / (kB*T)) # assuming there are no other constraints on the spring's motion and it can # rotate freely. I am inclined to ignore these prefactors of |r-r0| and # |r-r0|^2, because they typically do not effect the distribution very much. # (And, usually there are other bonds or forces which prevent the orientation # of the spring from changing much, relative to the rest of the molecule.) # 2-body (bonded) interactions: # # Ubond(r) = (k/2)*(r-0)^2 # however LAMMPS uses this formula instead: # = K * (r-0)^2 (K=k/2) # # http://lammps.sandia.gov/doc/bond_harmonic.html # # The corresponding command is: # # bond_coeff bondType bondstylename K r0 # write_once("In Settings") { # @bond:BasePair is the bondlength between particles # in opposite strands #---------- iteration 0 (initial guess) ----------- #ITER0: μ_PDB = 1.47854, σ_PDB = 0.0313502, # x0_iter0 = 1.47854, K_iter0 ≈ 0.5*kB*T/σ^2 = 303.28696 # Average distance between base pairs is 1.47854, σ=0.0313498,K≈0.5*kB*T/σ^2 # #bond_coeff @bond:BasePair harmonic 303.28696 1.47854 # #---------- iteration 1 (first correction) ----------- # Measure the average and std-dev from the previous simulation: # μ_sim_iter0 = 1.47808, σ_sim_iter0 = 0.0311033 #ITER1: x0_iter1 = x0_iter0 + (μ_PDB - μ_sim_iter0) = 1.4790 #ITER1: K_iter1 = K_iter0 * (σ_sim_iter0 / σ_PDB)^2 = 298.52861 # #bond_coeff @bond:BasePair harmonic 298.52861 1.4790 # #---------- iteration 2 (second correction) ----------- # TOO LAZY TO UPDATE THE BOND PARAMETERS (THEY BARELY CHANGE, ANYWAY) # HERE I AM USING THE SAME PARAMETERS FROM THE PREVIOUS ITERATION. # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: μ_sim_iter1 = , σ_sim_iter1 = # IGNORE: ITER2: x0_iter2 = x0_iter1 + (μ_PDB - μ_sim_iter1) = # IGNORE: ITER2: K_iter2 = K_iter1 * (σ_sim_iter1 / σ_PDB)^2 = # #bond_coeff @bond:BasePair harmonic 298.52861 1.4790 # #---------- iteration 3 (third correction) ----------- # TOO LAZY TO UPDATE THE BOND PARAMETERS (THEY BARELY CHANGE, ANYWAY) # HERE I AM USING THE SAME PARAMETERS FROM THE PREVIOUS ITERATION. # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: μ_sim_iter2 = , σ_sim_iter2 = # IGNORE: ITER3: x0_iter3 = x0_iter2 + (μ_PDB - μ_sim_iter2) = # IGNORE: ITER3: K_iter3 = K_iter2 * (σ_sim_iter2 / σ_PDB)^2 = # #bond_coeff @bond:BasePair harmonic 298.52861 1.4790 # #---------- iteration 4 (fourth correction) ----------- # Measure the average and std-dev from the previous simulation: # μ_sim_iter3 = 1.47585, σ_sim_iter3 = 0.0304349 #ITER4: x0_iter4 = x0_iter3 + (μ_PDB - μ_sim_iter3) = 1.48169 #ITER4: K_iter4 = K_iter3 * (σ_sim_iter3 / σ_PDB)^2 = 281.3514 bond_coeff @bond:BasePair harmonic 281.3514 1.48169 # @bond:Backbone is the bondlength between successive particles # belonging to the same strand. #---------- iteration 0 (initial guess) ----------- #ITER0: μ_PDB = 1.64388, σ_PDB = 0.0462906, # x0_iter0 = 1.64388, K_iter0 ≈ 0.5*kB*T/σ^2 = 139.10692 # #bond_coeff @bond:Backbone harmonic 139.10692 1.64103 # #---------- iteration 1 (first correction) ----------- # Measure the average and std-dev from the previous simulation: # μ_sim_iter0 = 1.64535, σ_sim_iter0 = 0.0462189 # ITER1: x0_iter1 = x0_iter0 + (μ_PDB - μ_sim_iter0) = 1.63671 # ITER1: K_iter1 = K_iter0 * (σ_sim_iter0 / σ_PDB)^2 = 138.6763 # #bond_coeff @bond:Backbone harmonic 138.6763 1.63671 # #---------- iteration 2 (second correction) ----------- # TOO LAZY TO UPDATE THE BOND PARAMETERS (THEY BARELY CHANGE, ANYWAY) # HERE I AM USING THE SAME PARAMETERS FROM THE PREVIOUS ITERATION. # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: μ_sim_iter1 = , σ_sim_iter1 = # IGNORE: ITER2: x0_iter2 = x0_iter1 + (μ_PDB - μ_sim_iter1) = # IGNORE: ITER2: K_iter2 = K_iter1 * (σ_sim_iter1 / σ_PDB)^2 = # #bond_coeff @bond:Backbone harmonic 138.6763 1.63671 # #---------- iteration 3 (third correction) ----------- # TOO LAZY TO UPDATE THE BOND PARAMETERS (THEY BARELY CHANGE, ANYWAY) # USING THE SAME PARAMETERS AS THE PREVIOUS ITERATION # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: μ_sim_iter2 = , σ_sim_iter2 = # IGNORE: ITER3: x0_iter3 = x0_iter2 + (μ_PDB - μ_sim_iter2) = # IGNORE: ITER3: K_iter3 = K_iter2 * (σ_sim_iter2 / σ_PDB)^2 = # #bond_coeff @bond:Backbone harmonic 138.6763 1.63671 # #---------- iteration 4 (fourth correction) ----------- # Measure the average and std-dev from the previous simulation: # μ_sim_iter3 = 1.64256, σ_sim_iter3 = 0.0453809 #ITER4: x0_iter4 = x0_iter3 + (μ_PDB - μ_sim_iter3) = 1.63803 #ITER4: K_iter4 = K_iter3 * (σ_sim_iter3 / σ_PDB)^2 = 133.2793 bond_coeff @bond:Backbone harmonic 133.2793 1.63803 } # 3-body angular interactions are USUALLY handled in LAMMPS by adding # lines to the "Data Angles" section, and defining an angle_coeff. # However in this particular implementation, we are using # "dihedral_style spherical" which couples the 3-body interactions # AND the 4-body torsion angle interactions together in the same interaction. # For "dihedral_style spherical", the forumula for the energy used depends on # both the 3-body bond angles (θ1, θ2) and the torsion angle (φ). # # __@------------------>@ # /| / \ `\ # / θ1 θ2_ .`\ # / <-' `--->`\ # / . `\ # / . `\ # / . `\_ # / . φ _@ # / . _/| # @ .-' # # The general formula for the energy is an expansion. First I'll show the # general formula, and then, later I'll show the specific formula we want. # # General formula below: # E(φ,θ1,θ2) = # \sum_{i=1}^N C_i * Φ_i(φ) * Θ_{1i}(θ1) * Θ_{2i}(θ2) # Where: # Φ_{i}(φ) = u_i - \mathrm{cos}((φ - a_i)*K_i) \\ # Θ_{1i}(θ1) = v_i - \mathrm{cos}((θ1 - b_i)*L_i) \\ # Θ_{2i}(θ2) = w_i - \mathrm{cos}((θ2 - c_i)*M_i) # # In general, the LAMMPS command is: # # dihedral_coeff @dihedral:TYPE_NAME spherical n & # C_1 K_1 a_1 u_1 L_1 b_1 v_1 M_1 c_1 w_1 & # C_2 K_2 a_2 u_2 L_2 b_2 v_2 M_2 c_2 w_2 & # : : : : : : : : : : # C_n K_n a_n u_n L_n b_n v_n M_n c_n w_n & # # However, in this model, we use the simpler equation with only 3 terms: # # E(φ,θ1,θ2) = # C1*(1-cos(θ1-θ10)) + # C2*(1-cos(θ2-θ20)) + # C3*(1-cos(φ-φ0)) * sin(θ1-θ10) * sin(θ2-θ20) # # The last term (which depends on the torsion-angle, φ) is multiplied by # sin(θ1) * sin(θ2) in order to avoid the singularity which would # otherwise occur as either θ1 or θ2 approaches 0 or 180 degrees. # # And consequently, the lammps command we should use has the following form: # # dihedral_coeff @dihedral:TYPE_NAME spherical 3 & # C1 0 0 0 1 θ10 0 0 0 0 & # C2 0 0 0 0 0 0 1 θ20 0 & # C3 1 φ0 1 1 90.0 0 1 90.0 0 write_once("In Settings") { # @dihedral:MajorGroove # # The @dihedral:MajorGroove interaction (defined below) essentially controls # how easy it is to bend the DNA perpendicular to its axis, which determines # its persistence length. For this dihedral interaction, we don't need # add 3-body angle terms, since these are handled by @dihedral:Torsion. # # In contrast, the @dihedral:Torsion interaction essentially # controls the helical pitch and torsional-persistence-length. # #---------- Iteration_0 (initial guess) ----------- # For the dihedral angle (φb), during ITERATION 0, we assume that: # Probability(φb) ≈ exp(-U(φb) / kB*T) where: # U(φb) = C3*(1 - cos(φb-φb0))*sin(θ1)*sin(θ2) # ≈ C3*(1/2)(φb-φb0)^2 # From the PDB files, the observed distribution of φb angles is: # Probability(θ) ≈ exp(-σ*(1/2)*(φb-μ)^2) where # equating the two expressions for Probability(φb) (converting deg->rad) # ==> φb0 = μ and C3 ≈ kB*T/(σ*π/180)^2 / Ctheta # where Ctheta=sin(θ10)*sin(θ20), Converting degrees->radians again: # C3 ≈ (kB*T/(σ*π/180)^2)/(sin(θ10*π/180) * sin(θ20*π/180)) # φb: μ_PDB = φb0 = 81.1037, σ_PDB = 6.17175 (in degrees) # θ10 = θ20 = 66.1769 (averaged measurements from many PDB files) # ==> C3 ≈ 60.932639 # #dihedral_coeff @dihedral:MajorGroove spherical 1 & # 60.932639 1 81.1037 1 1 90 0 1 90 0 # #---------- Iteration_1 (first correction) ----------- # Measure the persistence length, Lb from the previous simulation # φb0: μ_sim_iter0=81.229, Lb_sim_iter0=90.08601, Lb_target=50.0 #ITER1: φb0_iter1 = φb0_iter0 + (μ_PDB - μ_sim_iter0) = 80.9225 #ITER1: C3_iter1 = C3_iter0 * (Lb_target / Lb_sim_iter0) = 37.3503 # #dihedral_coeff @dihedral:MajorGroove spherical 1 & # 37.3503 1 80.9225 1 1 90 0 1 90 0 # #---------- Iteration_2 (second correction) ----------- # Measure the persistence length, Lb from the previous simulation # φb0: μ_sim_iter1=81.1588, Lb_sim_iter1=79.12049, Lb_target=50.0 #ITER2: φb0_iter2 = φb0_iter1 + (μ_PDB - μ_sim_iter1) = 80.8674 #ITER2: C3_iter2 = C3_iter1 * (Lb_target / Lb_sim_iter1) = 23.60343 # #dihedral_coeff @dihedral:MajorGroove spherical 1 & # 23.60343 1 80.8674 1 1 90 0 1 90 0 # #---------- Iteration_3 (third correction) ----------- # Measure the persistence length, Lb from the previous simulation # φb0: μ_sim_iter2=81.2021, Lb_sim_iter2=57.36967, Lb_target=50.0 #ITER3: φb0_iter3 = φb0_iter2 + (μ_PDB - μ_sim_iter2) = 80.7690 #ITER3: C3_iter3 = C3_iter2 * (Lb_target / Lb_sim_iter2) = 20.5713 # #dihedral_coeff @dihedral:MajorGroove spherical 1 & # 21.0 1 80.7690 1 1 90 0 1 90 0 # #---------- Iteration_4 (fourth correction) ----------- # Measure the persistence length, Lb from the previous simulation # φb0: μ_sim_iter3=81.1807, Lb_sim_iter3=50.72943, Lb_target=50.0 #ITER4: φb0_iter4 = φb0_iter3 + (μ_PDB - μ_sim_iter3) = 80.6920 #ITER4: C3_iter4 = C3_iter3 * (Lb_target / Lb_sim_iter3) = 20.8 dihedral_coeff @dihedral:MajorGroove spherical 1 & 20.8 1 80.6920 1 1 90 0 1 90 0 # @dihedral:Torsion # # In contrast, the @dihedral:Torsion interaction # essentially controls helical pitch and torsional-persistence-length. #---------- Iteration_0 (initial guess) ----------- # For Iteration_0, assume that: # Probability(θ) ~= exp(-U(θ)/kB*T), where: # U(θ) = C*(1 - cos(θ-θ0)) ≈ C*(1/2)*(θ-θ0)^2 # (independent of everything else) # equating the two expressions for Probability(θ) (converting deg->rad) # ==> θ0 = μ and C ≈ kB*T/(σ*π/180)^2 # (units: kB*T = 0.001987207*300 kcal/mole = 0.5961621 kcal/mole) # θ1: μ_PDB = 66.6748, σ_PDB = 4.11554 (in degrees) # ==> C1 = 115.54628 # θ2: μ_PDB = 39.1161, σ_PDB = 5.53557 (in degrees) # ==> C2 = 63.86824 # For the dihedral angle (φt), during ITERATION 0, we assume that: # Probability(φt) ≈ exp(-U(φt) / kB*T) where: # U(φt) = C3*(1 - cos(φt-φt0))*sin(θ1)*sin(θ2) # ≈ C3*(1/2)(φt-φt0)^2*sin(θ10)*sin(θ20) # equating the two expressions for Probability(φt) (converting deg->rad) # ==> φt0 = μ and C3 ≈ kB*T/(σ*π/180)^2 / Ctheta # where Ctheta=sin(θ10)*sin(θ20), Converting degrees->radians again: # C3 ≈ (kB*T/(σ*π/180)^2)/(sin(θ10*π/180)*sin(θ20*π/180)) # φt: μ_PDB = φt0 = -63.7919, σ_PDB = 2.17443 (in degrees) # θ10 = 66.6748, θ20 = 39.1161 (averaged measurements from PDB files) # ==> C3 = 714.4815 # #dihedral_coeff @dihedral:Torsion spherical 2 & # 115.54628 0 0.0 0 1 66.6748 1 0 0.00000 0 & # 63.86824 0 0.0 0 0 0.00000 0 1 39.1161 1 & # 714.4815 1 -63.7919 1 1 90 0 1 90 0 # #---------- Iteration_1 (first correction) ----------- # FOR ITERATION 1, I UPDATED THE PARAMETERS BY HAND. # NOTICED THAT THE TORSIONAL PERSISTENCE LENGTH WAS FAR TOO SMALL, # SO I DOUBLED C1, C2, C3. AT THE TIME I JUSTIFIED THIS CHOICE IN # ORDER TO COMPENSATE FOR THE FACT THAT I ONLY APPLY THIS DIHEDRAL # INTERACTION TO ATOMS ON THE + SIDE OF EACH WRUNG OF THE DNA LADDER. # (There is also a - side. Future iterations will be handled rigorously.) # φt0: μ_sim_iter0=NOT_MEASURED, Lt_sim_iter0=NOT_MEASURED, Lt_target=111.0 # #dihedral_coeff @dihedral:Torsion spherical 3 & # 231.0926 0 0.000 0 1 69.0 1 0 0.00 0 & # 127.7365 0 0.000 0 0 0.00 0 1 40.0 1 & # 1428.963 1 -63.0 1 1 90.0 0 1 90.0 0 # #---------- Iteration_2 (second correction) ----------- # SETTINGS FOR θ01 AND θ02 WILL BE CHOSEN MANUALLY, NOT USING METHOD BELOW # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: θ01: μ_sim_iter1 = , σ_sim_iter1 = # IGNORE: ITER2: θ01_iter2 = θ01_iter1 + (μ_PDB - μ_sim_iter1) = # IGNORE: ITER2: C1_iter2 = C1_iter1 * (σ_sim_iter1 / σ_PDB)^2 = # IGNORE: θ02: μ_sim_iter1 = , σ_sim_iter1 = # IGNORE: ITER2: θ02_iter2 = θ02_iter1 + (μ_PDB - μ_sim_iter1) = # IGNORE: ITER2: C2_iter2 = C2_iter1 * (σ_sim_iter1 / σ_PDB)^2 = # Measure the torsional persistence length, Lt from the previous simulation # SETTINGS FOR φt WILL BE CHOSEN AUTOMATICALLY USING THE METHOD BELOW: # φt0: μ_sim_iter1=-63.166, Lt_sim_iter1=149.35593, Lt_target=111.0 #ITER2: φt0_iter2 = φt0_iter1 + (μ_PDB - μ_sim_iter1) = NOT_UPDATED #ITER2: C3_iter2 = C_iter1 * (Lt_target / Lt_sim_iter1) = 1061.9926 # #dihedral_coeff @dihedral:Torsion spherical 3 & # 231.0926 0 0.000 0 1 70.0 1 0 0.00 0 & # 127.7364 0 0.000 0 0 0.00 0 1 41.0 1 & # 1061.9926 1 -62.0 1 1 90.0 0 1 90.0 0 # #---------- Iteration_3 (third correction) ----------- # SETTINGS FOR θ01 AND θ02 WILL BE CHOSEN MANUALLY, NOT USING METHOD BELOW # IGNORE: Measure the average and std-dev from the previous simulation: # IGNORE: θ01: μ_sim_iter1 = , σ_sim_iter1 = # IGNORE: ITER3: θ01_iter3 = θ01_iter2 + (μ_PDB - μ_sim_iter2) = # IGNORE: ITER3: C1_iter3 = C1_iter2 * (σ_sim_iter2 / σ_PDB)^2 = # IGNORE: θ02: μ_sim_iter2 = , σ_sim_iter2 = # IGNORE: ITER3: θ02_iter3 = θ02_iter2 + (μ_PDB - μ_sim_iter2) = # IGNORE: ITER3: C2_iter3 = C2_iter2 * (σ_sim_iter2 / σ_PDB)^2 = # IGNORE: Measure the torsional persistence length, Lt from previous sim # IGNORE: φt0: μ_sim_iter2=-62.4373, Lt_sim_iter2=142.3311, Lt_target=111.0 # IGNORE: ITER3: φt0_iter3 = φt0_iter2 + (μ_PDB - μ_sim_iter2) = # IGNORE: ITER3: C_iter3 = C_iter2 * (Lt_target / Lt_sim_iter2) = 828.2180 # CHOOSING C_iter3 MANUALLY. # #dihedral_coeff @dihedral:Torsion spherical 3 & # 210.0 0 0.000 0 1 70.0 1 0 0.00 0 & # 105.0 0 0.000 0 0 0.00 0 1 41.0 1 & # 105.0 1 -62.0 1 1 90.0 0 1 90.0 0 # #---------- Iteration_4 (fourth correction) ----------- # Measure the average and std-dev from the previous simulation: # θ01: μ_sim_iter3 = 70.0779, σ_sim_iter3 = 3.42895 # IGNORE: ITER4: θ01_iter4 = θ01_iter3 + (μ_PDB - μ_sim_iter3) =SET_BY_HAND # IGNORE: ITER4: C1_iter4 = C1_iter3 * (σ_sim_iter3 / σ_PDB)^2 = SEE_BELOW # θ02: μ_sim_iter3 = 41.196, σ_sim_iter3 = 4.34968 # IGNORE: ITER4: θ02_iter4 = θ02_iter3 + (μ_PDB - μ_sim_iter3) =SET_BY_HAND # IGNORE: ITER4: C2_iter4 = C2_iter3 * (σ_sim_iter3 / σ_PDB)^2 = SEE_BELOW # Measure the torsional persistence length, Lt from the previous simulation # φt0: μ_sim_iter3=-63.4017, Lt_sim_iter3=126.3709, Lt_target=111.0 #ITER4: φt0_iter4 = φt0_iter3 + (μ_PDB - μ_sim_iter3) = SET_BY_HAND #ITER4: C_iter4 = C_iter3 * (Lt_target / Lt_sim_iter3) = SET_BY_HAND(90.0) # USING THE FOLLOWING PROCEDURE TO UPDATE C1, C2, C3: # C1 = 2*C, C2 = C, C3 = C dihedral_coeff @dihedral:Torsion spherical 3 & 180.000 0 0.000 0 1 70.0 1 0 0.00 0 & 90.0 0 0.000 0 0 0.00 0 1 41.0 1 & 90.0 1 -62.0 1 1 90.0 0 1 90.0 0 } # LAMMPS supports a large number of force-field styles. We must select # which ones we need. This information belongs in the "In Init" section. # (Hybrid styles used for portability. These choices can be overridden later.) write_once("In Init") { # (Hybrid force fields were not necessary but are used for portability.) units lj # <-- temperature has units of energy, kB=1 atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid spherical pair_style hybrid yukawa \$\{debye_length\} 7.001 pair_modify shift yes # If charges are needed, (assuming biopolymers), try one of: #dielectric 80.0 #pair_style hybrid lj/cut/coul/debye 1.0 4.0 # or (for short distances, below a couple nm) #pair_style hybrid lj/charmm/coul/charmm/implicit 0.9 1.1 pair_modify mix arithmetic special_bonds lj 0.0 0.0 0.0 } } # DNAForceField dna_forcefield.lt000066400000000000000000000204701505070741300453170ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling/moltemplate_files# "DNAForceField" is a moltemplate object containing only force-field # information, atomic masses, and bond rules. # (Molecules are defined elsewhere and inherit these properties.) DNAForceField { # Choosing the particle masses: write_once("Data Masses") { @atom:A 2553.29 @atom:B 2553.29 } # Note: These masses were chosen in order to insure that a simulation # using a timestep (Δt) of 1.0 is numerically stable. Using a # universal timestep such as 1.0 will make it easier in the future # to combine this DNA later with other coarse grained molecules. # (See "dna_forcefield_more_comments.lt", located in the # "deriving_force_field_parameters" subdirectory, for details.) # Note: All masses are in units of Δt^2*(energy_units)/(distance_units^2) # Now choose the forces acting on these particles write_once("In Settings") { # Repulsion between the DNA is dominated by electrostatics # Each base-pair has a net charge of -2e (-e per nucleic acid) due # to the phosphate in the backbone. There's a nice picture here: #http://www.mit.edu/~kardar/teaching/projects/dna_packing_website/electro.html # To speed up simulation: Ignore all pairwise/nonbomded forces involving # B-strand particles. Merge all the charge onto the A strand # qi=qj=6 (A-strand) # i j ke*qi*qj/eps_r cutoff pair_coeff @atom:A @atom:A yukawa 14.943 7.001 # qi=qj=0 (B-strand reverse strand) pair_coeff @atom:B @atom:B yukawa 0.000 7.001 # where ke = 8.9875517873681764e09 J*m*C^-2 = 1/4*π*eps_0 # and qi = qj = -e = -1.6021766208e-19 C # and 1 J = (1/4184)*1kcal ("thermochemical calorie") # 1 kcal = 6.0221409e+23 kcal/mole # 1 J = 1.4393262e+20 kcal/mole # and eps_r ~= is the relative dielectric permitivity = 80.0 for water # (Note: eps_r can vary by 15% at biologically relevant temperatures.) # and 1 m = 1.0e9 nm # In units of (kcal/mole)*nm*e^-2, ke*qi*qj/eps_r = 0.415079644208 # =8.9875517873681764e09*(6.0221409e+23/4184)*1e09*(1.6021766208e-19**2)/80 # HOWEVER, IN THIS POLYMER MODEL, EACH ATOM REPRESENTS 3 NUCLEIC ACIDS # So its charge should be -3e (or -6e and 0) --> ke*qi*qj/eps_r is # ke*qi*qj/eps_r = 3.7357167978727794 (-3e) # ke*qi*qj/eps_r = 14.942867191491118 (-6e) # (Double check: I should get something like 0.71*kB*T, since # kB*T = 0.001987207*300kcal/mole, and 0.71 is the Bjerrum length in water) #https://en.wikipedia.org/wiki/Coulomb's_law } write_once("In Settings") { # To increase the simulation speed, only calculate # interactions between atoms in one of the two strands: group gGhostStrand type @atom:B group gHardStrand type @atom:A neigh_modify exclude group gGhostStrand all } # 2-body (bonded) interactions: # # Ubond(r) = (k/2)*(r-0)^2 # however LAMMPS uses this formula instead: # = K * (r-0)^2 (K=k/2) # # http://lammps.sandia.gov/doc/bond_harmonic.html # # The corresponding command is: # # bond_coeff bondType bondstylename K r0 # write_once("In Settings") { # @bond:BasePair is the bondlength between particles # in opposite strands bond_coeff @bond:BasePair harmonic 280 1.482 # @bond:Backbone is the bondlength between successive particles # belonging to the same strand. bond_coeff @bond:Backbone harmonic 135 1.637 } # 3-body angular interactions are USUALLY handled in LAMMPS by adding # lines to the "Data Angles" section, and defining an angle_coeff. # However in this particular implementation, we are using # "dihedral_style spherical" which couples the 3-body interactions # AND the 4-body torsion angle interactions together in the same interaction. # For "dihedral_style spherical", the forumula for the energy used depends on # both the 3-body bond angles (θ1, θ2) and the torsion angle (φ). # # __@------------------>@ # /| / \ `\ # / θ1 θ2_ .`\ # / <-' `--->`\ # / . `\ # / . `\ # / . `\_ # / . φ _@ # / . _/| # @ .-' # # The general formula for the energy is an expansion. First I'll show the # general formula, and then, later I'll show the specific formula we want. # # General formula below: # E(φ,θ1,θ2) = # \sum_{i=1}^N C_i * Φ_i(φ) * Θ_{1i}(θ1) * Θ_{2i}(θ2) # Where: # Φ_{i}(φ) = u_i - \mathrm{cos}((φ - a_i)*K_i) \\ # Θ_{1i}(θ1) = v_i - \mathrm{cos}((θ1 - b_i)*L_i) \\ # Θ_{2i}(θ2) = w_i - \mathrm{cos}((θ2 - c_i)*M_i) # # In general, the LAMMPS command is: # # dihedral_coeff @dihedral:TYPE_NAME spherical n & # C_1 K_1 a_1 u_1 L_1 b_1 v_1 M_1 c_1 w_1 & # C_2 K_2 a_2 u_2 L_2 b_2 v_2 M_2 c_2 w_2 & # : : : : : : : : : : # C_n K_n a_n u_n L_n b_n v_n M_n c_n w_n & # # However, in this model, we use the simpler equation with only 3 terms: # # E(φ,θ1,θ2) = # C1*(1-cos(θ1-θ10)) + # C2*(1-cos(θ2-θ20)) + # C3*(1-cos(φ-φ0)) * sin(θ1-θ10) * sin(θ2-θ20) # # The last term (which depends on the torsion-angle, φ) is multiplied by # sin(θ1) * sin(θ2) in order to avoid the singularity which would # otherwise occur as either θ1 or θ2 approaches 0 or 180 degrees. # # And consequently, the lammps command we should use has the following form: # # dihedral_coeff @dihedral:TYPE_NAME spherical 3 & # C1 0 0 0 1 θ10 0 0 0 0 & # C2 0 0 0 0 0 0 1 θ20 0 & # C3 1 φ0 1 1 90.0 0 1 90.0 0 write_once("In Settings") { # @dihedral:MajorGroove # # The @dihedral:MajorGroove interaction (defined below) essentially controls # how easy it is to bend the DNA perpendicular to its axis, which determines # its persistence length. For this dihedral interaction, we don't need # add 3-body angle terms, since these are handled by @dihedral:Torsion. # # In contrast, the @dihedral:Torsion interaction essentially # controls the helical pitch and torsional-persistence-length. dihedral_coeff @dihedral:MajorGroove spherical 1 & 20.8 1 80.7 1 1 90 0 1 90 0 # @dihedral:Torsion # # In contrast, the @dihedral:Torsion interaction # essentially controls helical pitch and torsional-persistence-length. dihedral_coeff @dihedral:Torsion spherical 3 & 180.000 0 0.000 0 1 70.0 1 0 0.00 0 & 90.0 0 0.000 0 0 0.00 0 1 41.0 1 & 90.0 1 -62.0 1 1 90.0 0 1 90.0 0 } # LAMMPS supports a large number of force-field styles. We must select # which ones we need. This information belongs in the "In Init" section. # (Hybrid styles used for portability. These choices can be overridden later.) write_once("In Init") { # (Hybrid force fields were not necessary but are used for portability.) units lj # <-- temperature has units of energy, kB=1 atom_style full bond_style hybrid harmonic angle_style none dihedral_style hybrid spherical pair_style hybrid yukawa \$\{debye_length\} 7.001 pair_modify shift yes # If charges are needed, (assuming biopolymers), try one of: #dielectric 80.0 #pair_style hybrid lj/cut/coul/debye 1.0 4.0 # or (for short distances, below a couple nm) #pair_style hybrid lj/charmm/coul/charmm/implicit 0.9 1.1 pair_modify mix arithmetic special_bonds lj 0.0 0.0 0.0 } } # DNAForceField dna_monomer.lt000066400000000000000000000014301505070741300446640ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling/moltemplate_files# Monomers are simply "dumbell" shaped molecules consiting of two particles. # # # -@A- # | # -@B- # # # Eventually we will link multiple monomers together to form a # ladder-shaped polymer: # # # -@A--@A--@A--@A--@A--@A-- # ... | | | | | | . . . # -@B--@B--@B--@B--@B--@B-- # import "dna_forcefield.lt" # defines "DNAForceField" DNAMonomer inherits DNAForceField { # atom-id(name) mol-id atom-type charge x y z write("Data Atoms") { $atom:a $mol @atom:A 0.0 0.000 -0.74000 0.0000000 $atom:b $mol @atom:B 0.0 0.000 0.74000 0.0000000 } write("Data Bonds") { $bond:bp @bond:BasePair $atom:a $atom:b } } dna_twist_motor.lt000066400000000000000000000104321505070741300456040ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling/moltemplate_filesimport "dna_forcefield.lt" DNAForceField { # The twist motor modifies the DNA changing particles # of type A to Am and B to Bm at that location. # These particles have increased mass to compensate for the stiffer # springs that are attached to them. (See "dna_forcefield.lt") write_once("Data Masses") { @atom:Am 25938.22 @atom:Bm 25938.22 @atom:Bm2 25938.22 } # (Note: This will augment the existing "DNAForceField", not overwrite it.) # Add additional features to the existing "DNAForceField" namespace, such as # new atom types, bond types and dihedral types for motors that twist the DNA. write_once("In Settings") { # Twist motors replace existing bonded interactions on the polymer # (and also effect nearby bonded interactions as well). # We could delete these bonded interactions which are no longer needed. # However it is easier to change their type (without deleting them) # so that they no longer exert a force on their partner. # 1) Define a type of bond which behaves like a broken bond bond_coeff @bond:Disable harmonic 0 0.996 # 2) Define a type of dihedral which exerts no force on the 4 atoms dihedral_coeff @dihedral:Disable spherical 1 0 0 0 0 0 0 0 0 0 0 # Now define the interactions between nearby atoms which are modified # by the presence of a twist motor: # Define a short bond which is the axis of the twist motor: bond_coeff @bond:Motor harmonic 1000 0.996 # Define the angle and dihedral interactions on either side of this motor. # (Note: Here, we are using dihedral_style "spherical" which exerts both # 4-body dihedral AND 3-body angle forces on the atoms. For details: # https://lammps.sandia.gov/doc/dihedral_spherical.html ) dihedral_coeff @dihedral:MajorGrooveML spherical 3 & 4000.0 1 130.346 1 1 90.0 0 1 90.0 0 & 4000.0 0 0.0 0 1 66.6748 1 0 0.0 0 & 4000.0 0 0.0 0 0 0.0 0 1 90.0 1 # Note: 130.346 = 0.5*(180 + φb0) # 66.6748 = θ2 # (see "dna_forcefield.lt) dihedral_coeff @dihedral:MajorGrooveMR spherical 3 & 4000.0 1 158.308 1 1 90.0 0 1 90.0 0 & 4000.0 0 0.0 0 1 90.0 1 0 0.0 0 & 4000.0 0 0.0 0 0 0.0 0 1 39.1161 1 # Note: 158.308 = 0.5*(180+φminor) where φminor= 360-(φb + 2*φt)=136.616 # 39.1161 = θ10 # (see "dna_forcefield.lt) # When I introduce a single-stranded break in the chain ONLY for the # purpose of twisting it, I increase the bond-angle strengths in an # attempt compensate for the loss of stiffness (due to the breakage). # # NOTE: In this model, the DNA rotates around a bond that is pointing # parallel to the axis of the double-stranded DNA polymer. # Alternative approach (not used): # A more realistic coarse grained model might rotate around the original # unbroken peptide bond. The peptide bonds in each of the two strands # are not pointing along the axis of the polymer. Consequently as you # rotate around one of them, a sharp V-shaped bend will develop in the # polymer as a result of twisting. # I try to avoid that because sudden sharp bends in the DNA will cause the # DNA to bump into things much more often as you twist it, slowing down # the simulation significantly without effecting the final result.) # qi=qj=3 # i j ke*qi*qj/eps_r cutoff #pair_coeff @atom:A @atom:A yukawa 3.7357167978727794 7.001 #pair_coeff @atom:B @atom:B yukawa 3.7357167978727794 7.001 # NEW MODEL: # To speed up simulation: Ignore all pairwise/nonbomded forces involving # B-strand particles. Merge all the charge onto the A strand # qi=qj=6 (A-strand) # i j ke*qi*qj/eps_r cutoff pair_coeff @atom:A* @atom:A* yukawa 14.94286719149112 7.001 # qi=qj=0 (B-strand reverse strand) pair_coeff @atom:B* @atom:B* yukawa 0.00000000000000 7.001 } } # additions to "DNAForceField"mod_locations.txt000066400000000000000000000000031505070741300454130ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling/moltemplate_files16 system.lt000066400000000000000000000005071505070741300437160ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling/moltemplate_filesimport "dna_polymer.lt" # <-- Defines "DNAPolymer" dna_polymer = new DNAPolymer # What kind of boundary conditions are we using? write_once("In Init") { boundary s s s # <-- periodicity in x y z directions } # "f" stands for "fixed" # "p" stands for "periodic" # "s" stands for "shrink-wrapped" (non-periodic) run.in000066400000000000000000000050661505070741300374650ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling# PREREQUISITES: # # 1) You must copy the "fix_twist.cpp" and "fix_twist.h" files into # LAMMPS' src/ subdirectory and recompile LAMMPS. # # 2) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # # 3) You must minimize the system first by running LAMMPS using the # "run.in.min" input script file. (Example "lmp_ubuntu -i run.in.min") # # -- Init Section -- # The forces between DNA strands depend on the salt concentration, # so we must specify the salt concentration beforehand. # We do this indirectly by specifying the Debye length. Do this now. variable debye_length equal 1.0 # Now specify the force field styles and atom styles: include "system.in.init" # -- Atom Definition Section -- # atom geometry and topology: #read_data "system.data" #<-- this also works read_data "system_after_min.data" # -- Settings Section -- # force field parameters: include "system.in.settings" include "system.in.types" # load the twist motor settings (this will exert a constant torque) include "fix_twist_torque_5_kcal_per_radian.in" # Note: To force twisting to occur at a constant rate, use this file instead: # include "fix_twist_constant_rate.in" # -- Run Section -- timestep 1.0 # By definition. Masses should be adjusted accordingly. dump 1 all custom 200 traj.lammpstrj id mol type x y z ix iy iz # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # kB*T = 0.001987207*300 kcal/mole = 0.5961621 # kB*Tstart kB*Tstop tdamp randomseed # commenting out: #fix fxlan all langevin 0.5961621 0.596162 2000.0 123456 # for this demonstration, turn off the thermostat (makes prettier movies) fix fxlan all langevin 0.0 0.0 5000.0 123456 fix fxnve all nve # To make visualization easier, keep the average position centered at 0,0,0. # (This will prevent the polymer from drifting away.) fix fxcen all recenter 0.0 0.0 0.0 # Make sure the particles remain allocated evenly over the processors. # (roughly the same number of particles assigned to ever processor) fix fxbal all balance 50000 1.03 shift xyz 20 1.03 thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 100 # time interval for printing out "thermo" data thermo_modify norm yes #(optional, makes energy numbers easier to understand) run 100000 write_data system_after_equilibration.data run.in.min000066400000000000000000000040561505070741300402450ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/twist_motor_supercoiling# PREREQUISITES: # # 1) You must copy the "fix_twist.cpp" and "fix_twist.h" files into # LAMMPS' src/ subdirectory and recompile LAMMPS. # # 2) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # # ------------------------------- Initialization Section -------------------- # The forces between DNA strands depend on the salt concentration, # so we must specify the salt concentration beforehand. # We do this indirectly by specifying the Debye length. Do this now. variable debye_length equal 1.0 # Now specify the force field styles and atom styles: include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # atom geometry and topology: read_data "system.data" # ------------------------------- Settings Section -------------------------- # force field parameters: include "system.in.settings" include "system.in.types" include "fix_twist_torque_5_kcal_per_radian.in" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- # Note: The minimization step is not necessary in this example. However # in general, it's always a good idea to minimize the system beforehand. thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 5 dump 1 all custom 10000 traj_min.lammpstrj id mol type x y z ix iy iz min_style cg min_modify dmax 0.05 # To make visualization easier, keep the average position centered at 0,0,0. # (This will prevent the polymer from drifting away.) fix fxcen all recenter 0.0 0.0 0.0 # Make sure the particles remain allocated evenly over the processors. # (roughly the same number of particles assigned to ever processor) fix fxbal all balance 500 1.03 shift xyz 20 1.03 # Now minimize the system minimize 1.0e-7 1.0e-9 200000 500000 # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) write_data system_after_min.data moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/000077500000000000000000000000001505070741300271765ustar00rootroot00000000000000chromosome_metaphase_Naumova2013/000077500000000000000000000000001505070741300353155ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-PorodREADME.md000066400000000000000000000103021505070741300365700ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/chromosome_metaphase_Naumova2013Naumova 2013 metaphase chromatin model (out of date) ==================================================== This is an implementation of the "two-stage" model used by Maxim Imakaev in the Naumova et Al 2013 Science paper on metaphase chromatin. (Download the supplemental materials section and scroll down to the section: "Two-stage process: linear compaction - axial compression") ### Images -------------------------------------------------------------------------- ## WARNING: THIS IS NO LONGER AN UP-TO-DATE METAPHASE CHROMATIN MODEL This was a very early attempt to imagine a mechanical process that might explain limited structural data available at the time. Newer models (which are very different) have since been proposed. The purpose of this example is only to demonstrate one way to model a non-trival active process (the process described in that paper) ...using moltemplate. It is probably not an accurate model of chromatin. Furthermore, this is a low resolution model of chromatin. Each bead is larger than the persistence length of DNA. Nucleosomes and other DNA-binding proteins are not explicitly included in the model. Furthermore, the two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section. The 30-nm fiber model of DNA is a hypothetical model of DNA which has not been observed in most Eukaryotic cells (with a few examples). This is another reason to avoid this model. ### So please do not use this example as starting point for creating a new DNA model (I think it would be better to start from scratch.) -------------------------------------------------------------------------- ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) ### Why use moltemplate? Honestly, you don't need to use moltemplate to build this polymer. It is almost counter-productive to use moltemplate to build this kind of polymer because it is so simple. (The polymer has only 1 bead per atom. It just makes it more complicated to introduce all these extra files including [monomer.lt](moltemplate_files/monomer.lt), [condensin.lt](moltemplate_files/condensin.lt) and [system.lt](moltemplate_files/system.lt), especially considering that [system.lt](moltemplate_files/system.lt) is a complex file which is generated by a separate script.) However building the sytem using moltemplate may pay off if you replace each point-like monomer with a multi-atom molecule later on. (Right now, using moltemplate to build this system is sort of overkill. The other coarse-grained DNA models distributed with moltemplate do a better job showcasing why moltemplate is useful. ### Details Unlike that study, I did not use "softened" Lennard-Jones potentials (which allow the chains to pass through each other). #### 10-nm fiber model For the 10nm model, n=128000, L=200, U(alpha)=5*(1 - cos(alpha)) bond_length=1.0 (=10nm) sigma=1.0 (particle radius = 10nm) #### 30-nm fiber model "The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level." I interpret this to mean that, for the 30nm model, n=128000/4.25~=30117 (however I rounded up to 32768=2^15) L=200/4.25~=47 (however I rounded up to 51) U(alpha)=1.17647*(1 - cos(alpha)) (5/4.25=1.17647) To increase the volume by a factor o 4.25, I increase both the diameter of each bead (the "sigma" parameter), and the bond-lengths connecting them from 1.0 (corresponding to 10nm) to 4.25^(1/3)~=1.6198 (corresponding to 16.198nm). *It is also worth mentioning that since this paper was published, more papers have appeared that question the existence of the 30-nm chromatin fiber model in most Eurkaryotes.* README_NUCLEAR_VOLUME_FRACTION_ESTIMATE.txt000066400000000000000000000073701505070741300440420ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/chromosome_metaphase_Naumova2013--------------- The average diameter of a mammalian cell nucleus is is 6 micrometers (μm), which occupies about 10% of the total cell volume. (See "Molecular Biology of the Cell, Chapter 4, pages 191–234 (4th ed.)", by Bruce Alberts, Alexander Johnson, Julian Lewis, Martin Raff, Keith Roberts, Peter Walter, 2002) ... of that, 25% of it is occupied by the nucleolus http://en.wikipedia.org/wiki/Nucleolus ("citation needed") --------------- From the supplemental material for the original HiC paper (Lieberman-Aiden et al., Science 2009) Appendix 1. Estimate of the Volume Fraction of Chromatin in Human Cells In the simulations we sought to obtain an ensemble of structures that, in their statistical properties, resemble some of the features of chromatin arrangement in the cell. Below we demonstrate that chromatin occupies a significant fraction of cell volume, a property that we reproduced in simulations. Taking the nuclear diameter of a tissue culture cell to be 5-10um, and assuming close to a spherical shape we obtain the volume in the range 50-500 um^3, with a (geometric) mean of ~160 um^3. If we assume that the chromatin is built of DNA wrapped around nucleosomes, then we have 6x10^9bp/200bp=3x10^7 nucleosomes. Each may be approximated as a cylinder ~10nm in diameter and ~5nm in height, suggesting a volume of about 500nm3 each. The linker DNA after each nucleosome is about 50bps long, suggesting a volume of about 50*0.34nm*3.14*1nm^2=50nm^3. Thus the total volume of chromatin = 550x3x10^7 =16 um^3, or ~10% (3-23%) of the nuclear volume. This strikingly large volume fraction is itself a significant underestimate, since we ignored, among other things, all other DNA-bound proteins. Note that any further packing or localization of chromatin inside the nucleus will increase local density. ---- This next section mostly only justifies why they ---- ---- they did not stop the simulation when the globules ---- ---- were fully crumpled (ie with uniform density) ---- In our simulations, the radius of the final crumpled globule was R≈12.5 and the volume V≈8000 cubic units. The total volume of the 4000 monomers, 1 unit in diameters each, is V≈2000. This implies a volume fraction of about 25%, which is consistent with the volume fraction estimated above. ---- ---- Appendix 2. Monomer length in base pairs Each monomer of the chain corresponds to a fragment of chromatin that equals the Kuhn length of the chromatin fiber, i.e. approximately twice the persistence length of the fiber. Although the persistence length of the chromatin fiber is unknown it can be estimated using the following arguments. DNA is packed into nucleosomes, where 150 bps are wrapped around the histone core and do not contribute to flexibility of the fiber. The linker DNA of about 50 bps that connects consecutive nucleosomes is bendable, and is the source of flexibility in the fiber. Since the persistence length of double-stranded DNA is 150 bps, an equally flexible region of the nucleosomal DNA should contain 3 linkers, i.e. 3 consecutive nucleosomes packing about 600 bps of DNA. The excluded volume of the nucleosomes, nucleosome interactions, and other DNA-bound proteins can make the fiber less flexible or prohibit certain conformation and may tend to increase the persistence length of the fiber. Using this estimated lower bound estimate for the persistence length, we obtain the Kuhn length of the equivalent freely-jointed chain to be 6 nucleosomes, or ~ 1200bp. A simulated chain of 4000 monomers corresponds to 4.8Mb of packed DNA. The size of each monomer was chosen such that its volume is equal to (or slightly above) that of 6 nucleosomes (V=6 x 600 nm^3); thus the radius of the spherical monomer is R=10nm. The diameter of each globule shown in Figure 4 is about 200 nm. README_run.sh000077500000000000000000000002601505070741300374730ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/chromosome_metaphase_Naumova2013# Run lammps using the following 3 commands: # (assuming "lmp_mpi" is the name of your LAMMPS binary) lmp_mpi -i run.in.min lmp_mpi -i run.in.stage1 lmp_mpi -i run.in.stage2 README_setup.sh000077500000000000000000000041221505070741300400300ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/chromosome_metaphase_Naumova2013# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # First, rescale and interpolate the positions # where the monomers will be located. (This step is # not needed if the coords_orig.raw file already has correct coordinates.) ./interpolate_coords.py 32768 1.6198059 < coords_orig.raw > coords.raw # Then, build the "system.lt" file ./generate_system_lt.py 32768 51 < coords.raw > system.lt # 32768 is the number of monomers in the polymer # (which may be different from the number of coordinates # in the "coords_orig.raw" file) This number will vary # depending on how long you want the polymer to be. # The second argument "51" is the average interval between # condensin anchors (IE the "loop size" in monomers.) # Run moltemplate moltemplate.sh system.lt -a "@bond:stage1 1" \ -a "@bond:stage2 2" \ -a "@atom:Monomer/A 1" # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). # # We used the "-a" command to set the variable @bond:condensin to "2" # because we will refer to it later in the "run.in" LAMMPS input script. # (Of coarse, LAMMPS knows nothing about moltemplate variables, # so in that file we refer to it as dihedral type "1") mv -f system.in* system.data ../ # We also need the table of bond forces used during "stage 2". # (Like the system.data and the various input scripts, this file is needed by # LAMMPS, so we need to copy it to the directory where we will run the sim.) cp -f table_bonds_stage2.dat ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: # Remove the "system.lt" file created by "generate_system_lt.py" #rm -f system.lt cd ../ README_visualize.txt000066400000000000000000000116411505070741300411110ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/chromosome_metaphase_Naumova2013NOTE: VMD DOES NOT ALLOW YOU TO VISUALIZE SYSTEMS WITH MANY BONDS ATTACHED TO EACH ATOM. (IF IT DID, THE RESULTS WOULD BE UGLY ANWAY.) HOWEVER THIS MODEL ATTACHES APPROXIMATELY 60 BONDS TO EACH CONDENSIN ATOM. IN ORDER TO PULL THE CONDENSIN MONOMERS TOGETHER. YOU MUST DELETE THOSE BONDS (of type "1" or "2") FROM THE "system.data" FILE BEFORE YOU CARRY OUT THE COMMANDS BELOW. (...And backup your "system.data" file. You'll need all the bonds when you run the simulations.) -------------- COLORS --------------- In order to show how the polymer is distributed along the length of the cylinder, I recommend to select the Graphics->Graphical Representations menu option, and select "Index" from the "Coloring Method" pull-down menu. After doing this, you can switch from a red-white-blue scheme, to a rainbow ("jet") scheme, by selecting the Extensions->Tk Console menu option and loading the "vmd_colorscale_jet.tcl" file located in the "images" directory. ------------------------------------------- First, if you have not done so, download and install VMD: http://www.ks.uiuc.edu/Research/vmd/ http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=VMD ------- To view a lammps trajectory in VMD -------- The system coordinates are initialy stored in a LAMMPS' ".data" file. (If that file was built with moltemplate, it will be named "system.data".) The first step is to view that file. Then you should create a ".psf" file (The .psf file is necessary after you run the simulation for viewing trajectories.) 1) Build a PSF file for use in viewing with VMD a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf You will see a snapshot of the system on the screen. (presumably the initial conformation at t=0) 2) Later once you have run a simulation, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file (It usually has names like "traj.lammpstrj". It depends on how you saved it.) If necessary, for "file type" select: "LAMMPS Trajectory". (However VMD should recognize the file type by the file extension.) Load it. ##################### PERIODIC BOUNDARY CONDITIONS ##################### If you are only simulating a single molecule and you are not using periodic boundary conditions, then ignore everything below. ######################################################################## ---- A note on trajectory format: ----- If the trajectory is the standard LAMMPS format, (aka a "DUMP" file with a ".lammpstrj" extension), then it's a good idea when you run the simulation to tell LAMMPS you want to store the information needed for showing periodic boundary conditions. (Even if you are not using periodic boundaries. It never hurts to include a tiny bit of extra information.) To do that, I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 traj.lammpstrj id mol type x y z ix iy iz (Also: it's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. I think this is needed to wrap atom coordinates visually without breaking molecules in half. Again you don't need to worry about this if you are not using periodic boundaries.) 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5} pbc box -shiftcenterrel {-0.5 -0.5 -0.5} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. 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README_length_flexibility_details.txt000066400000000000000000000236321505070741300502000ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/chromosome_metaphase_Naumova2013/moltemplate_files---- Andrew's comments ---- The two-stage model at the end of Naumova et al Science 2013 uses the "30nm-fiber" model, whose details are (somewhat vaguely) described in the supplemental materials section. For the 10nm model, n=128000, L=200, U(alpha)=5*(1 - cos(alpha)) bond_length=1.0 (=10nm) sigma=1.0 (particle radius = 10nm) 30nm-fiber model details: "The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level." I interpret this to mean that, for the 30nm model, n=128000/4.25~=30117 L=200/4.25~=47 U(alpha)=1.17647*(1 - cos(alpha)) (5/4.25=1.17647) To increase the volume by a factor o 4.25, originally I thought I should increase the "sigma" parameter from 1.0 to 4.25^(1/3)~=1.6198. But I suspect that the bond-lengths between monomers should be fixed at 1.0. If that is the case, then, perhaps I should increase "sigma" from 1.0 to 4.25^(1/2)~=2.061552, and keep the bond-length fixed at 1.0 (which in the units used by thsi paper, corresponds to 10nm). (That would increase the volume of a cylinder of radius "sigma" and length="bond-length" by a factor of 4.25) bond_length=1.0 (10nm again) sigma=2.061552 (Yes, this is less than 3.0<-->30nm. See below.) --- Excerpts from the Supplemental section of Naumova et al Science 2013 --- From p. 18 of the supplemental materials section of Naumova et al Science 2013. (This section was probably written by Maxim Imakaev.) In vivo, the structure of the chromatin fiber can be complicated and many details remain unknown, particularly in metaphase. Given this uncertainty, we simulated chromatin as a homogeneous “beads-on-a-string” polymer fiber. We consider a 10nm fiber, as the pervasiveness of the 30nm fiber in vivo has become increasingly contested. In our simulations, 77Mb is represented by a densely-packed 10nm fiber of 128,000 monomers. Each monomer represents a 10nm-sized DNA-histone complex containing 3 nucleosomes (around 600bp). The fiber has a persistence length of 4 monomers (~2.4Kb), which is based on earlier estimates of 5-10 nucleosomes for interphase (14). Those estimates arise from the assumption that 5-10 linker DNA fragments, each of 20-40bp, can collectively provide flexibility equal to that of the 150bp persistence length of DNA. Binding of proteins to the linker DNA (e.g. histone H1) and interactions between neighboring nucleosomes can further constrain dynamics, requiring more linkers to provide the persistence length. Due to the tight packing of nucleosomes in metaphase, we use the upper limit of this range, i.e. 12 nucleosomes. For the consecutive loops on a scaffold model (the final folded state model with the best agreement with Hi-C data), we also performed simulations with a more flexible 10nm fiber, or with a 30nm fiber, and found similar results. The more flexible 10nm fiber was modeled by decreasing persistence length to 1.8 monomers. The 30nm-like fiber was modeled by increasing the volume of each monomer and the amount of DNA represented by each monomer by a factor of 4.25, while keeping other parameters the same at the monomer level. We note that a classic model of a 30nm fiber is much less dense than a compact metaphase chromosome. A textbook model of a 30nm fiber assumes packing of about 6 nucleosomes per 10nm of fiber length. This model predicts that only 28% of the volume of the fiber (a 30nm-diameter cylinder) is occupied by nucleosomes, assuming a nucleosome shell volume of 328 nm^3. This is much less than the estimated 30-50% density of nucleosomes in a metaphase chromosome, assuming a diameter of 600nm, a packing density of 50-70 Mb/um, and the same nucleosome volume. (See also (15), which gives an estimate of 0.14-0.18 pg/μm for DNA only, and would give about twice the density if DNA is counted with nucleosomes). As follows, these fibers would have to interdigitate, and fill in gaps within each other. We account for this overlap by assuming the effective diameter of the fiber to be less than 30nm. The effective diameter was chosen to make the volume of the fiber equal the total volume of all the nucleosomes. We accounted for topoisomerase II activity by allowing chromatin fibers to pass through each other, while still having excluded volume interactions. This was achieved by using a soft-core Lennard-Jones potential with 1kT energy cost for monomer overlap (see below). This allows for changes in the topological state of a chromosome that are known to occur during compaction in vivo. Our simulations of a two-step folding process show that Hi-C data for mitotic chromosomes is consistent with a linearly compressed array of consecutive chromatin loops. Whereas mechanisms for formation of consecutive chromatin loops have been proposed, the process of axial compression is less understood. Chromatid compression cannot be accomplished by increased chromatin-chromatin affinity alone, as this would lead to condensation into a globular geometry (14, 16, 17). However, mechanisms which locally compress the fiber of loop bases naturally allow for anisotropic compression into a shorter and thicker fiber, with the same width regardless of chromosome length (18). Differences in the duration or efficiency of the first and second stages of chromosomal condensation provide a natural mechanism for condensation-related proteins to separately affect mitotic chromosome length and width (19). We also note that the axis of loop-bases in our two-stage model does not necessarily form a continuous and rigid scaffold (Figure S26). As follows, we remain agnostic about the molecular details of the chromosomal scaffold, which might for example be formed by a network consisting of protein-protein and/or protein-DNA interactions (20). 1. Polymer simulations To perform Langevin dynamics polymer simulations we used OpenMM, a high-performance GPU-assisted molecular dynamics API (21, 22). To represent chromatin fibers as polymers, we used a sequence of spherical monomers of 1 unit of length in diameter. Here and below all distances are measured in monomer sizes, set to be 10nm unless specified otherwise. Neighboring monomers are connected by harmonic bonds, with a potential U = 100*(r - 1)^2 (here and below in units of kT). Polymer stiffness is modeled with a three point interaction term, with the potential U = 5*(1 - cos(alpha)), where alpha is the angle between neighboring bonds. All monomers interact via either a shifted Lennard-Jones (LJ) repulsive potential, or an attractive Lennard-Jones potential. At high densities in a confined volume, the details of the inter-monomer interactions become negligible due to screening (23), and we therefore used the computationally efficient shifted LJ potential. The shifted LJ potential allows for a short-range repulsion by truncating the LJ potential at its minimum and shifting the minimum to zero: U = 4 * (1/r^12 - 1/r^6) + 1, for r<2^(1/6); U=0 for r > 2^(1/6). The shifted LJ potential is one of the most computationally efficient repulsive potentials due to a very short cutoff radius. To allow chain passing, which represents activity of topoisomerase II, we softened the shifted LJ potential by truncating the interaction energy at Ecutoff = 1 kT. At energies more than 0.5 Ecutoff, the LJ potential was softened via: Usoftened = 0.5 * Ecutoff * (1 + tanh(2*U/Ecutoff - 1)). To avoid numerical 19instabilities in the calculation of U at r ~ 0, the interaction radius r was truncated at r=0.3 via: rtruncated = (r^10 + (0.3)^10)^0.1, which introduced negligible shift in a final softened potential. For an attractive LJ potential, we used: U = 4 * e * (1/r^12 - 1/r^6), with e = 0.46 kT, slightly below the theta-temperature. The attractive potential was similarly softened at 2 kT and cut off at r=2.5. Unless noted, we used a softened shifted LJ repulsive potential. Polymer models were visualized using Pymol and Rasmol. For images with loop bases highlighted, a base of each loop and 3 monomers surrounding it in each direction were labeled in red. SECTIONS 2-5 SKIPPED 6. Two-stage process: linear compaction - axial compression To simulate the two-stage process of metaphase chromosome folding, we used the 30nm fiber representation described above for its computational efficiency. Simulations were initialized from 30000 monomer fractal globule conformations; fractal globule is a model for interphase chromatin organization. First, random consecutive loops with L=100 monomers (see above) were introduced, and anchors of neighboring loops were brought together using harmonic springs with a potential U = k * (r – r0)2; r0=0.5. To avoid abrupt motion of the loop anchors, the force was gradually turned on over the first 300000 timesteps, with k linearly increasing in time from 0 to 10 kT. We used softened shifted repulsive LJ potential for inter-monomer interaction. Upon completion of linear compaction, axial compression was initiated. This involves following changes: the repulsive LJ force is replaced with an attractive LJ force for all monomers, and the chromosomal core of loop anchors is homogeneously compressed. To achieve the latter, all anchor pairs separated by less than 30 anchors were attracted via a potential U = step(d-3) * abs(d-3) * 10 kT, which implements a constant attractive force between two anchors if they are separated by a distance larger than 3. The interactions between neighboring loop anchors were kept throughout this process. To obtain the contact map from this simulation, 50 independent runs of 1.5e7 timesteps were performed, and 250 conformations were collected from the second half of each run. The contact map was calculated from all conformations of all runs at a 30-monomer resolution, and was further averaged over three 10000-monomer blocks along the diagonal of the heatmap. The latter was done to show contact map at a relevant length scale (0 to 25 Mb), and to achieve a better averaging of the contact map. calc_table.sh000077500000000000000000000003121505070741300434260ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/chromosome_metaphase_Naumova2013/moltemplate_files for ((i=0; i<60; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` 0 0; done echo 61 3.0 0 -5 for ((i=61; i<=4000; i++)); do echo "$((i+1)) " `echo "$i*0.05" | bc` `echo "($i-60)*0.5"|bc` -10; done condensin.lt000066400000000000000000000031011505070741300433360ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/chromosome_metaphase_Naumova2013/moltemplate_files# This file contains the definition of a molecule named "CondensinMonomer". # (This particular molecule contain only one atom, but that is up to you.) # Later, multiple CondensinMonomers can be connected together to build a molecule. CondensinMonomer { # atom-id mol-id(ignore) atom-type q x y z write("Data Atoms") { $atom:a $mol @atom:A 0.000 0.00000 0.00000 0.00000 } # (The x y z positions will be changed later with move commands # You can spedify charge and other properties by changing the atom_style.) # atom-type mass write_once("Data Masses") { @atom:A 1.0 } # pairwise interactions (between non-bonded atoms): # # U(r) = 4*eps*((r/sig)^12 - (r/sig)^6) # # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0 # # atom-type atom-type pair_style epsilon sigma write_once("In Settings") { # I usually use sigma = 2^(-(1/6)), with a cutoff of 1 #pair_coeff @atom:A @atom:A lj/cut 1.0 0.8908987181403393 1.0 # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0 # with a cutoff of 2^(1/6). Here we are trying to reproduce his results. # 10nm fiber #pair_coeff @atom:A @atom:A lj/cut 1.0 1.0 1.122462048309373 # 30nm fiber (4.25^(1/2)=2.0615528128088303) #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349 # 30nm fiber (4.25^(1/3)=1.6198059006387417) pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708 } } # CondensinMonomer coords_orig.raw000066400000000000000000031341771505070741300440660ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/chromosome_metaphase_Naumova2013/moltemplate_files-25.8563 0.5868639 -10.5686 -26.7104 0.5123159 -10.988 -26.6472 -0.3489721 -10.3989 -27.477 0.09032793 -9.96323 -27.5656 0.5432849 -9.07679 -26.9532 1.30193 -9.02479 -27.7767 1.68179 -8.50491 -28.3972 2.40457 -8.91213 -28.6132 3.17136 -9.43966 -29.5915 2.93084 -9.73989 -29.9486 2.90331 -8.78678 -29.5668 3.82558 -8.58056 -29.4603 4.69627 -9.07626 -29.3895 5.66981 -9.03451 -30.1683 5.95262 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-30.8725 -18.4167 2.63163 -30.0338 -18.7512 1.81601 -29.8788 -19.3065 1.39484 -28.9596 -19.4089 1.64554 -27.9775 -19.4681 2.59088 -27.7061 -19.6773 3.53325 -27.469 -19.8316 3.70637 -27.0416 -20.7882 3.97953 -26.526 -21.6369 4.00849 -25.6369 -22.0054 4.67819 -24.9864 -22.411 5.00228 -24.615 -23.2314 5.30182 -25.4954 -23.6215 5.18228 -25.8779 -24.57 4.65137 -26.3726 -25.2504 5.00133 -27.2703 -24.9781 5.68137 -27.0381 -25.6138 5.54698 -26.2542 -26.1818 4.80806 -26.1418 -26.771 4.78139 -25.1744 -27.0733 5.18275 -25.2179 -28.0197 5.64785 -26.1033 -28.3246 5.11108 -26.9582 -28.3317 generate_system_lt.py000077500000000000000000000213671505070741300453050ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/chromosome_metaphase_Naumova2013/moltemplate_files#!/usr/bin/env python3 err_msg = """ Usage: generate_system_lt.py n < monomer_coords.raw > system.lt Example: generate_system_lt.py 30118 47 < coords.raw > system.lt Explanation: ARGUMENTS: n = total length of the polymer (in monomers) L = the (average) length of each condensin interval (Poisson- distributed) This is also 1/probability that each monomer is a "condensin monomer". (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner, and 47 = 200/4.25. Note that 128000 and 200 are for the 10nm model. See the supplemental section of Naumova et al Science 2013, p 18.) """ import sys import random from math import * # Parse the argument list: if len(sys.argv) <= 2: sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") exit(1) N=int(sys.argv[1]) L=float(sys.argv[2]) if len(sys.argv) > 3: delta_x = float(sys.argv[3]) else: delta_x = 2.0 if len(sys.argv) > 4: x_offset = float(sys.argv[4]) else: x_offset = -((N-1.0)/2) * delta_x coords = [[0.0, 0.0, 0.0] for i in range(0,N)] lines = sys.stdin.readlines() if len(lines) != N: sys.stderr.write("Error: Number of lines in input file ("+str(len(lines))+")\n" " does not match first argument ("+str(N)+")\n") exit(1) for i in range(0, N): coords[i] = list(map(float, lines[i].split())) # Now calculate the box_boundaries: box_bounds_min = [0.0, 0.0, 0.0] box_bounds_max = [0.0, 0.0, 0.0] for i in range(0, N): for d in range(0, 3): if i == 0: box_bounds_min[d] = coords[i][d] box_bounds_max[d] = coords[i][d] else: if coords[i][d] > box_bounds_max[d]: box_bounds_max[d] = coords[i][d] if coords[i][d] < box_bounds_min[d]: box_bounds_min[d] = coords[i][d] # Now scale the box boundaries outward by 50% box_scale = 1.5 for d in range(0,3): box_bounds_cen = 0.5*(box_bounds_max[d] + box_bounds_min[d]) box_bounds_width = box_bounds_max[d] - box_bounds_min[d] box_bounds_min[d] = box_bounds_cen - 0.5*box_scale*box_bounds_width box_bounds_max[d] = box_bounds_cen + 0.5*box_scale*box_bounds_width # Now calculate the direction each molecule should be pointing at: direction_vects = [[0.0, 0.0, 0.0] for i in range(0,N)] for d in range(0, 3): direction_vects[0][d] = coords[1][d] - coords[0][d] direction_vects[N-1][d] = coords[N-1][d] - coords[N-2][d] for i in range(1, N-1): for d in range(0, 3): direction_vects[i][d] = coords[i+1][d] - coords[i-1][d] # Optional: normalize the direction vectors for i in range(1, N-1): direction_len = 0.0 for d in range(0, 3): direction_len += (direction_vects[i][d])**2 direction_len = sqrt(direction_len) for d in range(0, 3): direction_vects[i][d] /= direction_len # Now, begin writing the text for the system.lt file: sys.stdout.write( """ import "monomer.lt" # <-- defines "Monomer" import "condensin.lt" # <-- defines "CondensinMonomer" """ ) # Figure out which monomers are "Monomers" and which monomers are # "CondensinMonomers" ic = 0 # count the number of condensins added so far condensin_is_here = [False for i in range(0, N)] for i in range(0, N): #add_condensin_here = random.random() < (1.0 / L) add_condensin_here = random.random() < (1.0 / (L-2.0)) # We do not allow condensin at successive sites separated by less than 2 # subunits (the "L-2.0" above is to compensate for this) if (((i > 0) and condensin_is_here[i-1]) or ((i > 1) and condensin_is_here[i-2])): add_condensin_here = False if add_condensin_here: condensin_is_here[i] = True ic += 1 Nc = ic ic = 0 for i in range(0, N): if condensin_is_here[i]: sys.stdout.write("condensins["+str(ic)+"] = new CondensinMonomer.scale(0.5,0.8,0.8).rotvv(1,0,0,") ic+=1 else: sys.stdout.write("monomers["+str(i)+"] = new Monomer.scale(0.5,0.8,0.8).rotvv(1,0,0,") sys.stdout.write(str(direction_vects[i][0])+"," +str(direction_vects[i][1])+"," +str(direction_vects[i][2])+ ").move(" +str(coords[i][0])+"," +str(coords[i][1])+"," +str(coords[i][2])+")\n") #if condensin_is_here[i]: # if i < N-1: # sys.stdout.write("\n" # "#(override the dihedral angle for this monomer)\n" # "write(\"Data Dihedrals\") {\n" # " $dihedral:twistor"+str(i+1)+" @dihedral:CondensinMonomer/TWISTOR $atom:monomers["+str(i)+"]/t $atom:monomers["+str(i)+"]/c $atom:monomers["+str(i+1)+"]/c $atom:monomers["+str(i+1)+"]/t\n" # "}\n" # "\n") sys.stdout.write( """ # ---------------- simulation box ----------------- # Now define a box big enough to hold a polymer with this (initial) shape """ ) sys.stdout.write("write_once(\"Data Boundary\") {\n" +str(box_bounds_min[0])+" "+str(box_bounds_max[0])+" xlo xhi\n" +str(box_bounds_min[1])+" "+str(box_bounds_max[1])+" ylo yhi\n" +str(box_bounds_min[2])+" "+str(box_bounds_max[2])+" zlo zhi\n" "}\n\n\n") sys.stdout.write( """ # What kind of boundary conditions are we using? write_once("In Init") { boundary s s s # <-- boundary conditions in x y z directions #boundary p p p # <-- boundary conditions in x y z directions } # "p" stands for "periodic" # "s" stands for "shrink-wrapped" (non-periodic) # ---- Bonds ---- write_once("In Settings") { # 10nm model: #bond_coeff @bond:backbone harmonic 100.0 1.0 # 30nm fiber (4.25^(1/3)=1.6198059006387417) bond_coeff @bond:backbone harmonic 100.0 1.6198059006387417 } """ ) sys.stdout.write("write(\"Data Bonds\") {\n") # Old bond-loop was simple: #for i in range(0, N-1): # sys.stdout.write(" $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a $atom:monomers["+str(i+1)+"]/a\n") ic = 0 for i in range(0, N-1): #sys.stderr.write("i="+str(i)+", ic="+str(ic)+", Nc="+str(Nc)+"\n") # Figure out if the first atom in the bond pair # belongs to a regular Monomer or a CondensinMonomer if condensin_is_here[i]: sys.stdout.write(" $bond:b"+str(i+1)+" @bond:backbone $atom:condensins["+str(ic)+"]/a") ic+=1 else: sys.stdout.write(" $bond:b"+str(i+1)+" @bond:backbone $atom:monomers["+str(i)+"]/a") # Do the same thing for the second atom in the bond pair if condensin_is_here[i+1]: assert(ic coords.raw Example: interpolate_coords.py 30118 3.0 < coords_orig.raw > coords.raw # (Note: 30117 ~= 128000/4.25, but using 30118 makes interpolation cleaner. # See the supplemental section of Naumova et al Science 2013, p 18.) """ import sys from math import floor # Parse the argument list: if len(sys.argv) <= 1: sys.stderr.write("Error:\n\nTypical Usage:\n\n"+err_msg+"\n") exit(1) n_new = int(sys.argv[1]) if len(sys.argv) > 2: scale = float(sys.argv[2]) else: scale = 1.0 coords_orig = [] lines = sys.stdin.readlines() for line in lines: tokens = line.split() if (len(tokens) > 0): coords_orig.append(list(map(float, tokens))) g_dim = len(tokens) n_orig = len(coords_orig) if n_orig < 2: sys.stderr.write("Error:\n\nInput file contains less than two lines of coordinates\n") exit(1) if n_new < 2: sys.stderr.write("Error:\n\nOutput file will contain less than two lines of coordinates\n") exit(1) coords_new = [[0.0 for d in range(0, g_dim)] for i in range(0, n_new)] for i_new in range(0, n_new): I_orig = (i_new) * (float(n_orig-1) / float(n_new-1)) i_orig = int(floor(I_orig)) i_remainder = I_orig - i_orig if (i_new < n_new-1): for d in range(0, g_dim): coords_new[i_new][d] = scale*(coords_orig[i_orig][d] + i_remainder*(coords_orig[i_orig+1][d]- coords_orig[i_orig][d])) else: for d in range(0, g_dim): coords_new[i_new][d] = scale*coords_orig[n_orig-1][d] # print the coordates for d in range(0, g_dim-1): sys.stdout.write(str(coords_new[i_new][d]) + ' ') sys.stdout.write(str(coords_new[i_new][g_dim-1]) + "\n") monomer.lt000066400000000000000000000052431505070741300430430ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/chromosome_metaphase_Naumova2013/moltemplate_files# This file contains the definition of a molecule named "Monomer". # (This particular molecule contain only one atom, but that is up to you.) # Later, multiple monomers can be connected together to build a molecule. Monomer { # atom-id mol-id(ignore) atom-type q x y z write("Data Atoms") { $atom:a $mol @atom:A 0.000 0.00000 0.00000 0.00000 } # (The x y z positions will be changed later with move commands # You can spedify charge and other properties by changing the atom_style.) # atom-type mass write_once("Data Masses") { @atom:A 1.0 } # pairwise interactions (between non-bonded atoms): # # U(r) = 4*eps*((r/sig)^12 - (r/sig)^6) # # Note: when sigma=0.8908987181403393=2^(1/6), the minimia is at r=1.0 # # atom-type atom-type pair_style epsilon sigma rcutoff write_once("In Settings") { # I usually use sigma = 2^(-(1/6)), with a cutoff of 1 #pair_coeff @atom:A @atom:A lj/cut 1.0 0.8908987181403393 1.0 # In the 2013 Science (metaphase) paper, Imakaev used sigma=1.0 # with a cutoff of 2^(1/6). Here we are trying to reproduce his results. # 10nm fiber #pair_coeff @atom:A @atom:A lj/cut 1.0 1.0 1.122462048309373 # 30nm fiber (4.25^(1/2)=2.0615528128088303) #pair_coeff @atom:A @atom:A lj/cut 1.0 2.0615528128088303 2.314014792963349 # 30nm fiber (4.25^(1/3)=1.6198059006387417) pair_coeff @atom:A @atom:A lj/cut 1.0 1.6198059006387417 1.8181706490945708 } } # Monomer # -------------------------------------------------------------------- # # At some point we need to specify which force-field styles we want. # LAMMPS also allows you to customize the kinds of properties you want # each atom to have (the "atom_style"), such as charge, molecule-id, dipole etc. # I typically specify this here. Doing it this way means that all systems built # from "Monomers" (ie which import "monomer.lt") share these atom-styles # and force-field styles by default. You can override these settings later. write_once("In Init") { # Default styles for molecules built out of "Monomers" units lj atom_style full bond_style hybrid harmonic table linear 4001 angle_style hybrid cosine dihedral_style none # If you need angles, dihedrals and impropers, uncomment or replace: # angle_style hybrid harmonic # dihedral_style hybrid fourier pair_style hybrid lj/cut 2.5 # If you are using gpu acceleration uncomment these lines: # package gpu force/neigh 0 0 1.0 # pair_style hybrid lj/cut/gpu 4.0 pair_modify mix arithmetic special_bonds lj/coul 1 1 1 } table_bonds_stage2.dat000066400000000000000000002603261505070741300452460ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/chromosome_metaphase_Naumova2013/moltemplate_files# This table contains the bond potential between condensin-anchors # used by Imakaev in the Science 2013 (metaphase chromatin HiC) paper, # two-stage model, during stage 2. # # i r_i U(r_i) -dU/dr|r_i # where U(r) = step(d-3) * abs(d-3) * 10 STAGE2 N 4001 FP 0 0 EQ 0 1 0 0 0 2 .05 0 0 3 .10 0 0 4 .15 0 0 5 .20 0 0 6 .25 0 0 7 .30 0 0 8 .35 0 0 9 .40 0 0 10 .45 0 0 11 .50 0 0 12 .55 0 0 13 .60 0 0 14 .65 0 0 15 .70 0 0 16 .75 0 0 17 .80 0 0 18 .85 0 0 19 .90 0 0 20 .95 0 0 21 1.00 0 0 22 1.05 0 0 23 1.10 0 0 24 1.15 0 0 25 1.20 0 0 26 1.25 0 0 27 1.30 0 0 28 1.35 0 0 29 1.40 0 0 30 1.45 0 0 31 1.50 0 0 32 1.55 0 0 33 1.60 0 0 34 1.65 0 0 35 1.70 0 0 36 1.75 0 0 37 1.80 0 0 38 1.85 0 0 39 1.90 0 0 40 1.95 0 0 41 2.00 0 0 42 2.05 0 0 43 2.10 0 0 44 2.15 0 0 45 2.20 0 0 46 2.25 0 0 47 2.30 0 0 48 2.35 0 0 49 2.40 0 0 50 2.45 0 0 51 2.50 0 0 52 2.55 0 0 53 2.60 0 0 54 2.65 0 0 55 2.70 0 0 56 2.75 0 0 57 2.80 0 0 58 2.85 0 0 59 2.90 0 0 60 2.95 0 0 61 3.0 0 -5 62 3.05 .5 -10 63 3.10 1.0 -10 64 3.15 1.5 -10 65 3.20 2.0 -10 66 3.25 2.5 -10 67 3.30 3.0 -10 68 3.35 3.5 -10 69 3.40 4.0 -10 70 3.45 4.5 -10 71 3.50 5.0 -10 72 3.55 5.5 -10 73 3.60 6.0 -10 74 3.65 6.5 -10 75 3.70 7.0 -10 76 3.75 7.5 -10 77 3.80 8.0 -10 78 3.85 8.5 -10 79 3.90 9.0 -10 80 3.95 9.5 -10 81 4.00 10.0 -10 82 4.05 10.5 -10 83 4.10 11.0 -10 84 4.15 11.5 -10 85 4.20 12.0 -10 86 4.25 12.5 -10 87 4.30 13.0 -10 88 4.35 13.5 -10 89 4.40 14.0 -10 90 4.45 14.5 -10 91 4.50 15.0 -10 92 4.55 15.5 -10 93 4.60 16.0 -10 94 4.65 16.5 -10 95 4.70 17.0 -10 96 4.75 17.5 -10 97 4.80 18.0 -10 98 4.85 18.5 -10 99 4.90 19.0 -10 100 4.95 19.5 -10 101 5.00 20.0 -10 102 5.05 20.5 -10 103 5.10 21.0 -10 104 5.15 21.5 -10 105 5.20 22.0 -10 106 5.25 22.5 -10 107 5.30 23.0 -10 108 5.35 23.5 -10 109 5.40 24.0 -10 110 5.45 24.5 -10 111 5.50 25.0 -10 112 5.55 25.5 -10 113 5.60 26.0 -10 114 5.65 26.5 -10 115 5.70 27.0 -10 116 5.75 27.5 -10 117 5.80 28.0 -10 118 5.85 28.5 -10 119 5.90 29.0 -10 120 5.95 29.5 -10 121 6.00 30.0 -10 122 6.05 30.5 -10 123 6.10 31.0 -10 124 6.15 31.5 -10 125 6.20 32.0 -10 126 6.25 32.5 -10 127 6.30 33.0 -10 128 6.35 33.5 -10 129 6.40 34.0 -10 130 6.45 34.5 -10 131 6.50 35.0 -10 132 6.55 35.5 -10 133 6.60 36.0 -10 134 6.65 36.5 -10 135 6.70 37.0 -10 136 6.75 37.5 -10 137 6.80 38.0 -10 138 6.85 38.5 -10 139 6.90 39.0 -10 140 6.95 39.5 -10 141 7.00 40.0 -10 142 7.05 40.5 -10 143 7.10 41.0 -10 144 7.15 41.5 -10 145 7.20 42.0 -10 146 7.25 42.5 -10 147 7.30 43.0 -10 148 7.35 43.5 -10 149 7.40 44.0 -10 150 7.45 44.5 -10 151 7.50 45.0 -10 152 7.55 45.5 -10 153 7.60 46.0 -10 154 7.65 46.5 -10 155 7.70 47.0 -10 156 7.75 47.5 -10 157 7.80 48.0 -10 158 7.85 48.5 -10 159 7.90 49.0 -10 160 7.95 49.5 -10 161 8.00 50.0 -10 162 8.05 50.5 -10 163 8.10 51.0 -10 164 8.15 51.5 -10 165 8.20 52.0 -10 166 8.25 52.5 -10 167 8.30 53.0 -10 168 8.35 53.5 -10 169 8.40 54.0 -10 170 8.45 54.5 -10 171 8.50 55.0 -10 172 8.55 55.5 -10 173 8.60 56.0 -10 174 8.65 56.5 -10 175 8.70 57.0 -10 176 8.75 57.5 -10 177 8.80 58.0 -10 178 8.85 58.5 -10 179 8.90 59.0 -10 180 8.95 59.5 -10 181 9.00 60.0 -10 182 9.05 60.5 -10 183 9.10 61.0 -10 184 9.15 61.5 -10 185 9.20 62.0 -10 186 9.25 62.5 -10 187 9.30 63.0 -10 188 9.35 63.5 -10 189 9.40 64.0 -10 190 9.45 64.5 -10 191 9.50 65.0 -10 192 9.55 65.5 -10 193 9.60 66.0 -10 194 9.65 66.5 -10 195 9.70 67.0 -10 196 9.75 67.5 -10 197 9.80 68.0 -10 198 9.85 68.5 -10 199 9.90 69.0 -10 200 9.95 69.5 -10 201 10.00 70.0 -10 202 10.05 70.5 -10 203 10.10 71.0 -10 204 10.15 71.5 -10 205 10.20 72.0 -10 206 10.25 72.5 -10 207 10.30 73.0 -10 208 10.35 73.5 -10 209 10.40 74.0 -10 210 10.45 74.5 -10 211 10.50 75.0 -10 212 10.55 75.5 -10 213 10.60 76.0 -10 214 10.65 76.5 -10 215 10.70 77.0 -10 216 10.75 77.5 -10 217 10.80 78.0 -10 218 10.85 78.5 -10 219 10.90 79.0 -10 220 10.95 79.5 -10 221 11.00 80.0 -10 222 11.05 80.5 -10 223 11.10 81.0 -10 224 11.15 81.5 -10 225 11.20 82.0 -10 226 11.25 82.5 -10 227 11.30 83.0 -10 228 11.35 83.5 -10 229 11.40 84.0 -10 230 11.45 84.5 -10 231 11.50 85.0 -10 232 11.55 85.5 -10 233 11.60 86.0 -10 234 11.65 86.5 -10 235 11.70 87.0 -10 236 11.75 87.5 -10 237 11.80 88.0 -10 238 11.85 88.5 -10 239 11.90 89.0 -10 240 11.95 89.5 -10 241 12.00 90.0 -10 242 12.05 90.5 -10 243 12.10 91.0 -10 244 12.15 91.5 -10 245 12.20 92.0 -10 246 12.25 92.5 -10 247 12.30 93.0 -10 248 12.35 93.5 -10 249 12.40 94.0 -10 250 12.45 94.5 -10 251 12.50 95.0 -10 252 12.55 95.5 -10 253 12.60 96.0 -10 254 12.65 96.5 -10 255 12.70 97.0 -10 256 12.75 97.5 -10 257 12.80 98.0 -10 258 12.85 98.5 -10 259 12.90 99.0 -10 260 12.95 99.5 -10 261 13.00 100.0 -10 262 13.05 100.5 -10 263 13.10 101.0 -10 264 13.15 101.5 -10 265 13.20 102.0 -10 266 13.25 102.5 -10 267 13.30 103.0 -10 268 13.35 103.5 -10 269 13.40 104.0 -10 270 13.45 104.5 -10 271 13.50 105.0 -10 272 13.55 105.5 -10 273 13.60 106.0 -10 274 13.65 106.5 -10 275 13.70 107.0 -10 276 13.75 107.5 -10 277 13.80 108.0 -10 278 13.85 108.5 -10 279 13.90 109.0 -10 280 13.95 109.5 -10 281 14.00 110.0 -10 282 14.05 110.5 -10 283 14.10 111.0 -10 284 14.15 111.5 -10 285 14.20 112.0 -10 286 14.25 112.5 -10 287 14.30 113.0 -10 288 14.35 113.5 -10 289 14.40 114.0 -10 290 14.45 114.5 -10 291 14.50 115.0 -10 292 14.55 115.5 -10 293 14.60 116.0 -10 294 14.65 116.5 -10 295 14.70 117.0 -10 296 14.75 117.5 -10 297 14.80 118.0 -10 298 14.85 118.5 -10 299 14.90 119.0 -10 300 14.95 119.5 -10 301 15.00 120.0 -10 302 15.05 120.5 -10 303 15.10 121.0 -10 304 15.15 121.5 -10 305 15.20 122.0 -10 306 15.25 122.5 -10 307 15.30 123.0 -10 308 15.35 123.5 -10 309 15.40 124.0 -10 310 15.45 124.5 -10 311 15.50 125.0 -10 312 15.55 125.5 -10 313 15.60 126.0 -10 314 15.65 126.5 -10 315 15.70 127.0 -10 316 15.75 127.5 -10 317 15.80 128.0 -10 318 15.85 128.5 -10 319 15.90 129.0 -10 320 15.95 129.5 -10 321 16.00 130.0 -10 322 16.05 130.5 -10 323 16.10 131.0 -10 324 16.15 131.5 -10 325 16.20 132.0 -10 326 16.25 132.5 -10 327 16.30 133.0 -10 328 16.35 133.5 -10 329 16.40 134.0 -10 330 16.45 134.5 -10 331 16.50 135.0 -10 332 16.55 135.5 -10 333 16.60 136.0 -10 334 16.65 136.5 -10 335 16.70 137.0 -10 336 16.75 137.5 -10 337 16.80 138.0 -10 338 16.85 138.5 -10 339 16.90 139.0 -10 340 16.95 139.5 -10 341 17.00 140.0 -10 342 17.05 140.5 -10 343 17.10 141.0 -10 344 17.15 141.5 -10 345 17.20 142.0 -10 346 17.25 142.5 -10 347 17.30 143.0 -10 348 17.35 143.5 -10 349 17.40 144.0 -10 350 17.45 144.5 -10 351 17.50 145.0 -10 352 17.55 145.5 -10 353 17.60 146.0 -10 354 17.65 146.5 -10 355 17.70 147.0 -10 356 17.75 147.5 -10 357 17.80 148.0 -10 358 17.85 148.5 -10 359 17.90 149.0 -10 360 17.95 149.5 -10 361 18.00 150.0 -10 362 18.05 150.5 -10 363 18.10 151.0 -10 364 18.15 151.5 -10 365 18.20 152.0 -10 366 18.25 152.5 -10 367 18.30 153.0 -10 368 18.35 153.5 -10 369 18.40 154.0 -10 370 18.45 154.5 -10 371 18.50 155.0 -10 372 18.55 155.5 -10 373 18.60 156.0 -10 374 18.65 156.5 -10 375 18.70 157.0 -10 376 18.75 157.5 -10 377 18.80 158.0 -10 378 18.85 158.5 -10 379 18.90 159.0 -10 380 18.95 159.5 -10 381 19.00 160.0 -10 382 19.05 160.5 -10 383 19.10 161.0 -10 384 19.15 161.5 -10 385 19.20 162.0 -10 386 19.25 162.5 -10 387 19.30 163.0 -10 388 19.35 163.5 -10 389 19.40 164.0 -10 390 19.45 164.5 -10 391 19.50 165.0 -10 392 19.55 165.5 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3821 191.00 1880.0 -10 3822 191.05 1880.5 -10 3823 191.10 1881.0 -10 3824 191.15 1881.5 -10 3825 191.20 1882.0 -10 3826 191.25 1882.5 -10 3827 191.30 1883.0 -10 3828 191.35 1883.5 -10 3829 191.40 1884.0 -10 3830 191.45 1884.5 -10 3831 191.50 1885.0 -10 3832 191.55 1885.5 -10 3833 191.60 1886.0 -10 3834 191.65 1886.5 -10 3835 191.70 1887.0 -10 3836 191.75 1887.5 -10 3837 191.80 1888.0 -10 3838 191.85 1888.5 -10 3839 191.90 1889.0 -10 3840 191.95 1889.5 -10 3841 192.00 1890.0 -10 3842 192.05 1890.5 -10 3843 192.10 1891.0 -10 3844 192.15 1891.5 -10 3845 192.20 1892.0 -10 3846 192.25 1892.5 -10 3847 192.30 1893.0 -10 3848 192.35 1893.5 -10 3849 192.40 1894.0 -10 3850 192.45 1894.5 -10 3851 192.50 1895.0 -10 3852 192.55 1895.5 -10 3853 192.60 1896.0 -10 3854 192.65 1896.5 -10 3855 192.70 1897.0 -10 3856 192.75 1897.5 -10 3857 192.80 1898.0 -10 3858 192.85 1898.5 -10 3859 192.90 1899.0 -10 3860 192.95 1899.5 -10 3861 193.00 1900.0 -10 3862 193.05 1900.5 -10 3863 193.10 1901.0 -10 3864 193.15 1901.5 -10 3865 193.20 1902.0 -10 3866 193.25 1902.5 -10 3867 193.30 1903.0 -10 3868 193.35 1903.5 -10 3869 193.40 1904.0 -10 3870 193.45 1904.5 -10 3871 193.50 1905.0 -10 3872 193.55 1905.5 -10 3873 193.60 1906.0 -10 3874 193.65 1906.5 -10 3875 193.70 1907.0 -10 3876 193.75 1907.5 -10 3877 193.80 1908.0 -10 3878 193.85 1908.5 -10 3879 193.90 1909.0 -10 3880 193.95 1909.5 -10 3881 194.00 1910.0 -10 3882 194.05 1910.5 -10 3883 194.10 1911.0 -10 3884 194.15 1911.5 -10 3885 194.20 1912.0 -10 3886 194.25 1912.5 -10 3887 194.30 1913.0 -10 3888 194.35 1913.5 -10 3889 194.40 1914.0 -10 3890 194.45 1914.5 -10 3891 194.50 1915.0 -10 3892 194.55 1915.5 -10 3893 194.60 1916.0 -10 3894 194.65 1916.5 -10 3895 194.70 1917.0 -10 3896 194.75 1917.5 -10 3897 194.80 1918.0 -10 3898 194.85 1918.5 -10 3899 194.90 1919.0 -10 3900 194.95 1919.5 -10 3901 195.00 1920.0 -10 3902 195.05 1920.5 -10 3903 195.10 1921.0 -10 3904 195.15 1921.5 -10 3905 195.20 1922.0 -10 3906 195.25 1922.5 -10 3907 195.30 1923.0 -10 3908 195.35 1923.5 -10 3909 195.40 1924.0 -10 3910 195.45 1924.5 -10 3911 195.50 1925.0 -10 3912 195.55 1925.5 -10 3913 195.60 1926.0 -10 3914 195.65 1926.5 -10 3915 195.70 1927.0 -10 3916 195.75 1927.5 -10 3917 195.80 1928.0 -10 3918 195.85 1928.5 -10 3919 195.90 1929.0 -10 3920 195.95 1929.5 -10 3921 196.00 1930.0 -10 3922 196.05 1930.5 -10 3923 196.10 1931.0 -10 3924 196.15 1931.5 -10 3925 196.20 1932.0 -10 3926 196.25 1932.5 -10 3927 196.30 1933.0 -10 3928 196.35 1933.5 -10 3929 196.40 1934.0 -10 3930 196.45 1934.5 -10 3931 196.50 1935.0 -10 3932 196.55 1935.5 -10 3933 196.60 1936.0 -10 3934 196.65 1936.5 -10 3935 196.70 1937.0 -10 3936 196.75 1937.5 -10 3937 196.80 1938.0 -10 3938 196.85 1938.5 -10 3939 196.90 1939.0 -10 3940 196.95 1939.5 -10 3941 197.00 1940.0 -10 3942 197.05 1940.5 -10 3943 197.10 1941.0 -10 3944 197.15 1941.5 -10 3945 197.20 1942.0 -10 3946 197.25 1942.5 -10 3947 197.30 1943.0 -10 3948 197.35 1943.5 -10 3949 197.40 1944.0 -10 3950 197.45 1944.5 -10 3951 197.50 1945.0 -10 3952 197.55 1945.5 -10 3953 197.60 1946.0 -10 3954 197.65 1946.5 -10 3955 197.70 1947.0 -10 3956 197.75 1947.5 -10 3957 197.80 1948.0 -10 3958 197.85 1948.5 -10 3959 197.90 1949.0 -10 3960 197.95 1949.5 -10 3961 198.00 1950.0 -10 3962 198.05 1950.5 -10 3963 198.10 1951.0 -10 3964 198.15 1951.5 -10 3965 198.20 1952.0 -10 3966 198.25 1952.5 -10 3967 198.30 1953.0 -10 3968 198.35 1953.5 -10 3969 198.40 1954.0 -10 3970 198.45 1954.5 -10 3971 198.50 1955.0 -10 3972 198.55 1955.5 -10 3973 198.60 1956.0 -10 3974 198.65 1956.5 -10 3975 198.70 1957.0 -10 3976 198.75 1957.5 -10 3977 198.80 1958.0 -10 3978 198.85 1958.5 -10 3979 198.90 1959.0 -10 3980 198.95 1959.5 -10 3981 199.00 1960.0 -10 3982 199.05 1960.5 -10 3983 199.10 1961.0 -10 3984 199.15 1961.5 -10 3985 199.20 1962.0 -10 3986 199.25 1962.5 -10 3987 199.30 1963.0 -10 3988 199.35 1963.5 -10 3989 199.40 1964.0 -10 3990 199.45 1964.5 -10 3991 199.50 1965.0 -10 3992 199.55 1965.5 -10 3993 199.60 1966.0 -10 3994 199.65 1966.5 -10 3995 199.70 1967.0 -10 3996 199.75 1967.5 -10 3997 199.80 1968.0 -10 3998 199.85 1968.5 -10 3999 199.90 1969.0 -10 4000 199.95 1969.5 -10 4001 200.00 1970.0 -10 run.in.min000066400000000000000000000020741505070741300372360ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/chromosome_metaphase_Naumova2013######################################################### # Example how to run this file: # # 1) Choose a ransom seed (in this case 141203) # (or use `bash -c 'echo $RANDOM'`) # # 2) Then, from the shell, invoke LAMMPS to collapse the polymer: # # lmp_ubuntu_parallel -i run.in -var seed 141203 # ######################################################### # eg: # time mpirun -np 2 lmp_ubuntu_parallel -i run.in.min ######################################################### # -- Init Section -- include system.in.init # -- Atom Definition Section -- read_data system.data # -- Settings Section -- include system.in.settings # -- Run Section -- dump 1 all custom 10000 traj_min.lammpstrj id mol type x y z ix iy iz thermo_style custom step pe etotal vol epair ebond eangle edihed thermo_modify norm no #(report total energy not energy / num_atoms) thermo 100 #(time interval for printing out "thermo" data) # Now minimize the system: min_style quickmin min_modify dmax 0.05 minimize 1.0e-7 1.0e-8 30000 100000000 write_data system_after_min.data run.in.stage1000066400000000000000000000070051505070741300376360ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/chromosome_metaphase_Naumova2013# PREREQUISITES: You must run LAMMPS using "run.in.min" beforehand. # (This will create the "system_after_min0.data" file needed below.) ######################################################### # Run using: # # lmp_ubuntu_parallel -i run.in.stage1 # ######################################################### # GPUs: # To enable gpu acceleration, make sure settings.in.init includes this line: # package gpu force/neigh 0 0 1.0 (make sure it is not commented out.) # ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings" # files with "lj/cut/gpu" # -- Init Section -- include system.in.init # -- Atom Definition Section -- #read_data system.data read_data system_after_min.data # -- Settings Section -- include system.in.settings # -- Run Section -- # DON'T MINIMIZE FIRST UNLESS YOU CHOOSE THE CORRECT INITIAL KbondC FORMULA #thermo_style custom step pe etotal vol epair ebond eangle edihed #thermo_modify norm no #(report total energy not energy / num_atoms) #thermo 20 #(time interval for printing out "thermo" data) #min_style sd #min_modify dmax 0.05 #minimize 1.0e-7 1.0e-8 20000 1000000 #write_data system_after_min_t=0.data mass * 1.0 timestep 0.005 # "dt" dump 1 all custom 25000 traj_stage1.lammpstrj id mol type x y z ix iy iz reset_timestep 0 # --- run the simulation --- # set the velocity to zero velocity all create 0.0 123456 # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve" # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # Tstart Tstop tdamp randomseed fix fxlan all langevin 1.0 1.0 10.0 123456 # pstart pstop pdamp(time-units, 2000 iters usually) #fix fxnph all nph x -0.000 -0.000 1.0 fix fxnve all nve # (See http://lammps.sandia.gov/doc/fix_langevin.html) fix fxcenter all recenter 0.0 0.0 0.0 thermo_style custom step temp pe etotal press vol epair ebond eangle edihed thermo_modify norm no #(report total energy not energy / num_atoms) thermo 1000 #(time interval for printing out "thermo" data) #balance dynamic x 20 1.0 -out tmp.balance #balance x uniform variable nloop1 loop 300 label loop1 print "############### LOOP ${nloop1} ###############" # Now, change the bond-strength between condensin monomers. # From the Naumova et al Science 2013 paper (supp materials) # "Two-stage model: linear compaction + axial compression" # "First, random consecutive loops with L=100 monomers (see above) were # introduced, and anchors of neighboring loops were brought together # using harmonic springs with a potential U = k * (r – r0)2; r0=0.5. # To avoid abrupt motion of the loop anchors, the force was gradually # turned on over the first 300000 timesteps, with k linearly increasing # in time from 0 to 10 kT." # Do this by changing the parameters in the force-field for these # bonds. # # Formula used for "bond_style harmonic": # Ubond(r) = k*(r-r0)^2 # bondType style #bond_coeff 1 harmonic 0.1 0.5 variable time equal step variable KbondC equal $((v_time+1)*(10.0/300000.0)) print "timestep = ${time}, KbondC = ${KbondC}" file KbondC_vs_time.dat #bond_coeff 1 harmonic ${KbondC} 0.5 bond_coeff 1 harmonic ${KbondC} 0.5 run 1000 next nloop1 jump SELF loop1 write_data system_after_stage1.data run.in.stage2000066400000000000000000000055261505070741300376450ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/Kratky-Porod/chromosome_metaphase_Naumova2013# PREREQUISITES: You must run LAMMPS using "run.in.stage1" beforehand. # (This will create the "system_after_stage1.data" file.) ######################################################### # Run using: # # lmp_ubuntu_parallel -i run.in.stage2 # ######################################################### # eg: # time mpirun -np 2 lmp_ubuntu_parallel -i run.in -var seed 1 ######################################################### # GPUs: # To enable gpu acceleration, make sure settings.in.init includes this line: # package gpu force/neigh 0 0 1.0 (make sure it is not commented out.) # ...and replace "lj/cut" in the "settings.in.init" and "settings.in.settings" # files with "lj/cut/gpu" # -- Init Section -- include system.in.init # -- Atom Definition Section -- #read_data system.data read_data system_after_stage1.data # -- Settings Section -- include system.in.settings # -- Run Section -- mass * 1.0 timestep 0.005 # "dt" dump 1 all custom 50000 traj_stage2.lammpstrj id mol type x y z ix iy iz reset_timestep 300000 # --- run the simulation --- # set the velocity to zero velocity all create 0.0 123456 # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve" # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # Tstart Tstop tdamp randomseed fix fxlan all langevin 1.0 1.0 10.0 123456 # pstart pstop pdamp(time-units, 2000 iters usually) fix fxnve all nve # (See http://lammps.sandia.gov/doc/fix_langevin.html) fix fxcenter all recenter 0.0 0.0 0.0 thermo_style custom step temp pe etotal press vol epair ebond eangle edihed thermo_modify norm no #(report total energy not energy / num_atoms) thermo 1000 #(time interval for printing out "thermo" data) #balance dynamic x 20 1.0 -out tmp.balance #balance x uniform # atomTypes pairStyle epsilon sigma rcutoff # 10nm-fiber #pair_coeff 1 1 lj/cut 1.0 1.0 2.5 #pair_coeff 2 2 lj/cut 1.0 1.0 2.5 # 30nm fiber (4.25^(1/3)=1.6198059006387417) pair_coeff 1 1 lj/cut 1.0 1.6198059006387417 4.049514751596854 pair_coeff 2 2 lj/cut 1.0 1.6198059006387417 4.049514751596854 # During stage 2, add attractive forces between all pairs of non-consecutive # condensin anchors. These forces are stored in the table file below: # bondType bondStyle filename label bond_coeff 2 table table_bonds_stage2.dat STAGE2 # During stage 2, I assume the stage-1 bonds remain in place # (They have length 0.5. # After 300000 timesteps during stage 1, the "k" value should be 10.0.) # bondType bondStyle k r0 bond_coeff 1 harmonic 10.0 0.5 timestep 0.005 run 1700000 write_data system_after_stage2.data moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/README.txt000066400000000000000000000011351505070741300263460ustar00rootroot00000000000000This directory contains examples of coarse-grained double-stranded DNA models. None of the DNA polymers in this directory (or its subdirectories) can be separated into individual strands. If you want to simulate single-stranded DNA, DNA melting, bubles, junctions, or anything else that requires modeling the interaction between bases (in DNA or RNA), then look outside this directory. (Note: At some point, some of the examples in this directory may include both DNA and RNA. If so, any examples also containing RNA, either single or double-stranded, will be simple Kratky-Porod-like models only.) moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/000077500000000000000000000000001505070741300312545ustar00rootroot0000000000000042bp_3particles/000077500000000000000000000000001505070741300340755ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porodnucleoid_Ccrescentus_DNA_only/000077500000000000000000000000001505070741300417635ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particlesREADME.md000066400000000000000000000203741505070741300432500ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_onlyNucleoid model ========= ![Full size bacterial chromosome](images/nucleoid_Ccrescentus_4Mbp_400motors_final_conformation_LLR.jpg) ## Description This is an example demonstrating how to build a model of the conformation of an entire bacterial chromosome (a long circular polymer of DNA), 4Mbp in length using the coarse-grained "42bp3p" DNA model. (See details below.) ![DNA model](../../images/DNA_models_similar_to_Benedetti++Stasiak_NAR2014.jpg) This simulation was intended to mimic the process of DNA relaxation and supercoiling during the process of DNA replication in Caulobacter crescentus. ## Summary: Initially the circular polymer is stretched in a straight-line conformation connecting opposite ends of the (circular) polymer to opposite ends of a very long periodic box (to which they are attached). ![Initial conformation (not to scale)](images/initial_conformation_not_to_scale.jpg) Twist is applied to polymer to achieve a supercoiled conformation which mimics the degree of supercoiling measured in bacteria. In this simulation this is implemented using hundreds of small motors which exert a torque on the polymer similar to the torque presumably exerted by the combined effect replication, transcription, gyrase, and other DNA binding proteins. ![Twist motor](../../images/twist_motor_LLR.jpg) The tension is gradually relaxed by shortening the length of the simulation box until it equals the length of the bacterial cell. As the box shrinks and the tension in the polymer is reduced, plectonemic supercoils form, gradually getting longer and more numerous. ## Motivation This was intended to mimic the process of DNA relaxation after the ParABS system has pulled the two origins of replication to opposite poles of the cell. The continued replication of DNA increases the slack and gradually reduces the tension in the (initially streched) polymer. ![motivation for DNA contraction](images/motivation_DNA_replication_and_contraction.jpg) During this time, the DNA is supercoiled. The goal of these simulations is to produce a circular polymer which is supercoiled in a similar way to the supercoils seen in bacterial nucleoids. (This simulation neglects to consider many of the important biological processes which probably also greatly effect the shape of the DNA, such as DNA-binding proteins ("NAPs"), transcription, and topoisomerases.) ## Implementation ### DNA model (42bp3p) The earliest description of a DNA model similar to this one that I am aware of is provided in the appendix of this paper: F. Benedetti , J. Dorier, Y. Burnier, and A. Stasiak Nucleic Acids Research (2014) Vol. 42, No. 5, 2848-2855, doi:10.1093/nar/gkt1353 In this variant of the model, each monomer (consisting of 3 particles) represents 42 base pairs. (Hence the name "42bp3p") *(Note: The springs which controll the stiffness in the θB and φT directions in the picture above control the bending and torsional stiffness of the polymer. They are non-linear springs which become infinitely strong if the polymer is bent by 60 degrees or twisted by 180 degrees. This ensures that the polymer will maintain its twist and writhe even when large forces are applied.)* ### Initial conformation In this example, moltemplate is used to arrange a coarse grained DNA polymer into a circle which has been stretched along the X-axis (see below) ``` linkers linkers | | V V ~~~*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*~~~ | | ~~~*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*~~~ ``` Note that this is a periodic simulation. Linkers (bonds) were added that connect one end of the circle to the periodic image of the opposite end (on the other side of the periodic boundary). The length of the simulation box determines how stretched the polymer is. In this example, several simulations are necessary to create the final model: 1) First we must minimize the system (first half of "STEP_3") 2) Then we can un-stretch the circular DNA (second half of "STEP_3") by shortening the length of the simulation box. At the end of this simulation, the length of the box equals the length of a typical Caulobacter crescentus cell. 3) In the final simulation, the linkers are removed, and the system is allowed to relax further. The topology of the system is now circular: ``` *--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--* | | *--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--* ``` ### Twist motors During the simulation, many twist motors (distributed throughout the polymer) apply a constant torque in order to maintain a final superhelical density of approximately 0.033 (+/- 0.005). To implement these "twist motors" this simulation uses an experimental new feature of LAMMPS called "fix twist". (See "prerequisites" section.) (Note: It's not strictly necessary to have this twist motors in the simulation. Just initiating the polymer in a twisted conformation also works. However using twist motors is much more robust if you later plan to allow the polymer to break and/or pass-through itself during the simulation, as it does in the living cell.) ## Prerequisites LAMMPS must be compiled with the "MOLECULE" AND "EXTRA-PAIR" packages enabled. (https://docs.lammps.org/Build_package.html) It also requires that the "fix twist" feature has been enabled in LAMMPS. (As of 2019-5-05, you must download "fix_twist.cpp" and "fix_twist.h" from https://github.com/jewettaij/lammps/tree/fix_twist/src/USER-MISC and copy those 2 files into the "src/" subdirectory of our LAMMPS folder, and re-compile LAMMPS. Hopefully in the future this won't be necessary.) After enabling the packages you need (and, if necessary copying the "fix_twist.cpp" and "fix_twist.h" files), you must (re)compile LAMMPS to enable the features that this example uses. If, when running LAMMPS, you receive this error message "Unknown dihedral style", "Unknown fix", or something similar, it means you did not successfully follow the instructions above. ## How to run the simulation The sequence of steps to follow is explained in files whose names begin with "STEP". These files contain commands (written in the "BASH" shell script language) as well as extensive (and hopefully up-to-date) comments explaining what is going on. The files beginning with "STEP" and ending with ".sh" can be run as executable files, by entering them into the shell. For example, just enter them into the terminal, as shown below: ./STEP_1_generate_coords.sh ./STEP_2_generate_LAMMPS_files.sh (You don't actually have to read these files.) However you will actually need to read the instructions in steps 3 and 5. Read the instructions in "STEP_3_run_sim_contract.sh", and modify them, taking into consideration the name of the LAMMPS binary (eg "lmp_mpi") on your computer system, as well as the number of CPU cores available to you. After STEP_3, run the following script in the shell: ./STEP_4_delete_link_bonds_from_data_file.sh This will create a new LAMMPS DATA/topology file with the linker bonds deleted. Finally, read and follow the instructions in "STEP_5_run_sim_break_links.sh". (As in STEP_3, you may need to modify the procedure slightly for your hardware.) At this point, the conformation of the polymer should have (hopefully) relaxed into a realistic circular chromosome conformation. ### Running time: This is a large system that is run over a very long number of iterations, and takes about a week on a computer with 40 CPU cores. (Since most of the force-field styles used support GPU acceleration, this could probably be much faster if GPUs were used. But I have not tried this yet.) If time is an issue, moderately reasonable results can still be obtained by running the simulations for up to 10 times faster. To do this, edit the "run.in.contract" file and modify the "run" and "fix langevin" commands to reduce the running times and Langevin damping times by the same factor (eg 10). (If run sufficiently slowly, the speed of the contraction should not have an effect the final chromosome shape. Our goal in this example was to create a chromosome shape in this long-time, slow-relaxation limit.)README_visualize.txt000066400000000000000000000060051505070741300455550ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_only ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf Suggestions for improving the appearance of the polymer can be found in the "README_visualize_long_polymers_VMD.txt" file located in the "suggestions_for_visualization" directory (which is outside this directory). 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5} pbc box -shiftcenterrel {-0.5 -0.5 -0.5} -width 0.5 Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) STEP_1_generate_coords.sh000077500000000000000000000033361505070741300465450ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_only# Create a file containing the coordinates for the locations of each monomer # of a circular polymer stretched out into a straight conformation # with N_MONOMERS_HALF monomers going in each direction. # Later we will use "genpoly_lt.py" to generate a polymer by placing # a monomer at every one of these points. # # *--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--* # | | # *--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--* # # Because I am doing this in BASH instead of a proper programming language # I decided it was easier to do this in two steps: # First use integer coordinates. # Later scale them by the size of each monomer. # Feel free to implement this some other way. # First we have to define how many monomers there are and the spacing between # them. N_MONOMERS_HALF=47619 # The number of monomers in each direction. (The total # number monomers in the circle is twice this number.) L_MONOMER=13.944 # physical distance between monomers along the polymer axis echo "Warning: This step can take a while..." >&2 rm -f crds.raw for (( i=0; i < N_MONOMERS_HALF; i++ )); do echo "$i 0.5 0.0" >> crds.raw done for (( i=N_MONOMERS_HALF-1; i>= 0; i-- )); do echo "$i -0.5 0.0" >> crds.raw done # Now scale the coordinates by the size of each monomer (L_MONOMER), and center # them (by subtracting half of the length of the ring from the x coordinate), # and save the resulting file in "init_crds_polymer_backbone.raw". awk -v L=$L_MONOMER -v N=$N_MONOMERS_HALF \ '{printf("%.9g %.8g %.8g\n", ($1-0.5*N)*L, $2*L, $3*L)}' < crds.raw \ > moltemplate_files/init_crds_polymer_backbone.raw # Clean up: rm -f crds.raw STEP_2_generate_LAMMPS_files.sh000077500000000000000000000255411505070741300474320ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_only#!/usr/bin/env bash # # WHAT THIS SCRIPT DOES: # # This script creates the moltemplate (LT) files describing our polymer. # Then it uses moltemplate.sh to create the LAMMPS input files we need. # # PREREQUISITES # # The users should have followed the instructions in STEP_1 and created a # file named "init_crds_polymer_backbone.raw" containing the positions # of every monomer in the polymer. # # PARAMETERS # # Make sure that the following numbers are consistent with STEP_1 L_BOND=6.972 # length of the bonds connecting monomers L_MONOMER=13.944 # length of each monomer (Note: In this model, each # monomer has 3 particles, and two different bonds # along the backbone. Hence its length equals 2 bonds. N_TWIST_MOTORS=400 # number of twist motors to insert into the polymer TORQUE=1.1 # in (kcal/mole)/radian # SEE "verbose_version" for an explanation how I estimated this number. cd moltemplate_files # Use "genpoly_lt.py" to create a polymer which follows the curve # traced by the coordinates that we copied into this directory earlier. # (Note: "genpoly_lt.py" is distributed and installed along with moltemplate.) # The "genpoly_lt.py" program generates a moltemplate file (.LT file) # describing the polymer you want to simulate. You must specify the # name of the moltemplate object which will be used as the monomer subunit # in the final polymer (eg. "DNAMonomer"), as well as any bonds (or angles # or dihedrals) linking one monomer to the next monomer, as well as the # helical twist angle (if applicable). All of the details regarding # the behaviour of the polymer are contained in the "dnamonomer.lt" file # which defines the "DNAMonomer" object, as well as a link to the file # which defines "DNAForceField" (which DNAMonomer uses). # # Notes on the arguments: # The "-helix" parameter represents the twist-per-monomer (Δφ) at the # start of the simulation. It is proportional to the "supercoil-density" (σ) # The formula for the twist-per-monomer which is: # Δφ = 360*σ*(n_b/10.5) (in degrees) # where n_b is the number of base pairs per monomer, and 10.5 is the # natural period of DNA twist in the relaxed state in base-pairs. # (However, if you are using twist motors, it should not matter what -helix # parameter you choose, because eventually the supercoiling will be # determined by the amount of torque you apply to these motors.) # For details, see: # https://github.com/jewettaij/moltemplate/blob/master/doc/doc_genpoly_lt.md genpoly_lt.py \ -circular yes \ -helix -14.1545 \ -bond Backbone c2 c1 \ -dihedral Backbone r c2 c2 r 0 0 1 1 \ -polymer-name 'DNAPolymer' \ -inherits 'DNAForceField' \ -monomer-name 'DNAMonomer' \ -header 'import "dna_monomer.lt"' \ -padding ${L_BOND},500,500 \ < init_crds_polymer_backbone.raw > dna_polymer.lt # We are using angle and dihedral interactions who's energy (near the minima) # is approximated by: # # Ubend(theta) = (k_b/2)*theta^2 # Utorsion(phi) = (k_t/2)*phi^2 # (k_b and k_t in energy/rad^2) # # For small b, k_b and k_t are proportional to the bending and torsional # persistence lengths (L_b and L_t) according to: # # L_b/b ~= k_b / kB*T # L_t/b ~= k_t / kB*T # # b = n_b * 0.332nm # n_b=the number of base pairs per monomer (typically less than 50) # kB*T=0.001987207*300 (kcal/mole, assuming we are using these energy units) # # However for numerical stability we must forbid certain angles from being # visited, and this requires changing the potential to something slightly more # complicated. The new Ubend(angle) and Utorsion(phi), now have this form: # # U(theta) = ((2/pi)t_range)^2 * K (-1+1/ cos((theta-theta0)/((2/pi)t_range))) # # where t_range is the range of allowable angles around the minima at theta0. # (See calc_table_angle.py for details.) # # As a result, the bending and torsional persistence lengths # are no longer exactly equal to k_b/kB*T and k_t/kB*T (respectively). # To achieve the desired persistence lengths, we must try several different # k_b and k_t values and iterate until the desired persistence lengths are # reproduced. The initial iteration (iteration 0) uses the estimate above. # # -------- ITERATION 0: ------ # # L_b = 50nm -> k_b = (L_b/b)*kB*T = 2.1059845 # L_t = 100nm -> k_t = (L_t/b)*kB*T = 4.211969 # (NOTE: In iteration 0, I set L_t=100.0 by mistake. Later, in ITERATION1 # after reading Gore++Bustamante_Nature_2006, I set L_t = 111nm) # #./calc_table_angle.py 180.0 2.1059845 120.0 181 CCC 0.0 180.0 65.0 12.0\ # "EQ 0.0" > table_angle.dat #./calc_table_angle.py 0 4.211969 180.0 180 RCCR -179 179 -160 12.0 160 -12.0\ # "DEGREES" > table_dihedral.dat # # As mentioned, the resulting polymer using these angular potentials # does not have the right mechanical properties (persistence lengths). # After several rounds of iteration, we now use: # # -------- ITERATION 5: ------ # # L_b_target = 50.0, L_b_sim4 = 52.3242566 # L_t_target = 111.0, L_t_sim4 = 104.647553 # # k_b_sim5 = k_b_sim4 * (L_b_target / L_b_sim4) = 1.14983 # k_t_sim5 = k_t_sim4 * (L_t_target / L_t_sim4) = 4.42169 # # (In iteration 5, I also added a hard-sphere steric (Lennard-Jones) # repulsion to the backbone DNA particles at short distances # to prevent the polymer from passing through itself.) ./calc_table_angle.py 180.0 1.14983 120.0 181 CCC 0.0 180.0 65.0 12.0\ "EQ 0.0" > table_angle.dat ./calc_table_angle.py 0 4.42169 180.0 180 RCCR -179 179 -160 12.0 160 -12.0\ "DEGREES" > table_dihedral.dat # --> L_b_sim5 = 48.6223 # --> L_t_sim5 = 109.9063 # Finally add a new table to "table_dihedrals.dat" with the forces turned off: ./calc_table_angle.py 0.000 0.000000 180.2 180 ZEROS -179 179 \ >> table_dihedral.dat # ------------------------- TWIST MOTORS --------------------------- # If you don't want twist motors added to the polymer, # comment out this entire section. echo '' >> dna_polymer.lt echo 'import "dna_twist_motor.lt"' >> dna_polymer.lt echo '' >> dna_polymer.lt # How many monomers are there in the polymer? # This was specified in STEP_1 in the $N_MONOMERS variable. We could ask # the user to specify this again here (but they might make a mistake). # Instead, we can infer that from the number of non-empty lines in the # "init_crds_polymer_backbone.raw" file from STEP_1. The next line does that: N_MONOMERS=`awk '{if ((NF>0) && (substr($1,1,1)!="#")) {n++}} END{print n}' < init_crds_polymer_backbone.raw` # The "genpoly_modify_lt.py" script will add modifications to an existing # polymer created by "genpoly_lt.py", typically at many locations on the # polymer (either at evenly spaced intervals or at user specified locations). # (Note: This script is distributed and installed along with moltemplate.) # Here we use it to add twist motors (and disable any preexisting dihedral # interactions that would otherwise prevent those twist motors from spinning). # (We also change the atom types for visualization purposes only.) # For more details, see: # https://github.com/jewettaij/moltemplate/blob/master/doc/doc_genpoly_modify_lt.md genpoly_modify_lt.py \ -polymer-name DNAPolymer \ -length $N_MONOMERS \ -locations-periodic $N_TWIST_MOTORS 0 \ -dihedral Disable r c2 c2 r 0 0 1 1 \ -fix-nbody 4 "fix_twist.in" fxTw all twist torque r c2 c2 r 0 0 1 1 "$TORQUE" \ -set-atoms 4 "In Types" "type" r c2 c2 r 0 0 1 1 Rmotor C1motor C1motor Rmotor \ >> dna_polymer.lt # -------------------- END OF TWIST MOTOR SECTION ----------------------- # The "system.lt" file contains a line that links to the "constraints.lt" file # So we must create this file. By default it is an empty file: # (Later on, we will add constraints and run moltemplate again.) echo '' > constraints.lt # -------------- Finally run moltemplate ------------------ moltemplate.sh system.lt # Now move the files that LAMMPS needs into the directory where we plan # to run LAMMPS (the parent directory) mv -f system.in* system.data fix_twist*.in delete_link_bonds.in pair_*.in table_*.dat vmd_commands.tcl ../ 2> /dev/null # ---------------- LINKED VERSION ----------------- # Now create a version of the same circular polymer, but this time # add bonds that link the ends of the circular polymer at either end together # with the periodic image of the ring polymer on the other side. # (In other words, link the origin of replication at one end, with the # terminus of replication at the other end, though the periodic boundary.) N_MONOMERS_HALF=`awk -v N=$N_MONOMERS 'BEGIN{print int(N/2)}'` N1=0 N2=$(( N_MONOMERS_HALF-1 )) N3=$N_MONOMERS_HALF N4=$(( N_MONOMERS-1 )) echo 'DNAPolymer {' > constraints.lt echo ' #(augment the definition of "DNAPolymer" by adding 2 bonds)' >> constraints.lt echo ' write("Data Bonds") {' >> constraints.lt echo " \$bond:bond_link1 @bond:Periodic \$atom:mon[$N1]/c1 \$atom:mon[$N2]/c1" >> constraints.lt echo " \$bond:bond_link2 @bond:Periodic \$atom:mon[$N3]/c1 \$atom:mon[$N4]/c1" >> constraints.lt echo ' }' >> constraints.lt echo '' >> constraints.lt echo ' write_once("In Settings") {' >> constraints.lt echo " # type of bond used to connect 2 ends of the polymer together" >> constraints.lt echo " bond_coeff @bond:Periodic harmonic 10.0 $L_BOND" >> constraints.lt echo ' }' >> constraints.lt echo '}' >> constraints.lt # Now run moltemplate again with these new constraints added moltemplate.sh system.lt # Now move the files that LAMMPS needs into the directory where we plan # to run LAMMPS (the parent directory), but change its name so that # we don't overwrite the "system.data" file we created the last time. # (Later, we will need both these files.) mv -f system.data ../system_linked.data # Move the other files to the parent directory as well (but don't rename them) mv -f system.in* system.psf fix_twist*.in delete_link_bonds.in pair_*.in table_*.dat vmd_commands.tcl ../ 2> /dev/null # (We are done building all the files we need for LAMMPS.) # -------- OPTIONAL: Delete temporary files we created earlier --------- # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Delete the local temporary .lt files we created #rm -f init_crds_polymer_backbone.raw rm -f dna_polymer.lt dna_forcefield_nb.lt optional_nonbonded.lt constraints.lt # Delete any local .pyc files created by running python rm -rf __pycache__ *.pyc 2> /dev/null cd ../ STEP_3_run_sim_contract.sh000077500000000000000000000016041505070741300467510ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_only# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.min" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in STEP_1 and STEP_2 # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_serial -i run.in.min # minimize the system beforehand to avoid instability lmp_serial -i run.in.contract # main simulation (contract the polymer) # WARNING: Running LAMMPS this way is very slow. # If you have compiled the MPI version of lammps, # you can run lammps in parallel instead. #mpirun -np 32 lmp_mpi -i run.in.min #mpirun -np 32 lmp_mpi -i run.in.contract # (assuming you have 32 processors available) STEP_4_delete_link_bonds_from_data_file.sh000077500000000000000000000030031505070741300520530ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_only# Build a new DATA file which contains the topology from the original # system.data file, and the coordinates from the latest simulation result # (which should be stored in the "system_linked_length=1900nm.data" file). # You can do this by editing the text files by hand, # extracting the text in the "Atoms" section from the new data file # and pasting it into the old data file (while also updating the number of # bond types). However the following commands do this automatically # # (Note "extract_lammps_data.py" is a program that comes with moltemplate.) FILE_NEW_TOPO="system.data" FILE_COORDS="system_linked_length=1900nm.data" FILE_TARGET="system_length=1900nm.data" extract_lammps_data.py Header < "$FILE_NEW_TOPO" > old_header.tmp extract_lammps_data.py Header < "$FILE_COORDS" > new_header.tmp extract_lammps_data.py Masses < "$FILE_NEW_TOPO" > old_masses.tmp extract_lammps_data.py Atoms < "$FILE_COORDS" > new_atoms.tmp extract_lammps_data.py -n Header Masses Atoms < "$FILE_NEW_TOPO" > old_after_atoms.tmp cat old_header.tmp > "$FILE_TARGET" grep "bond types" new_header.tmp >> "$FILE_TARGET" grep " xlo " new_header.tmp >> "$FILE_TARGET" echo "" >> "$FILE_TARGET" echo "Masses # full" >> "$FILE_TARGET" echo "" >> "$FILE_TARGET" cat old_masses.tmp >> "$FILE_TARGET" echo "" >> "$FILE_TARGET" echo "Atoms # full" >> "$FILE_TARGET" echo "" >> "$FILE_TARGET" cat new_atoms.tmp >> "$FILE_TARGET" echo "" >> "$FILE_TARGET" cat old_after_atoms.tmp >> "$FILE_TARGET" echo "" >> "$FILE_TARGET" rm -f old*.tmp new*.tmp STEP_5_run_sim_break_links.sh000077500000000000000000000016011505070741300474170ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_only# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.break_links" file is a LAMMPS input script containing # references to the input scripts and data files you hopefully have # created earlier. In particular you need this file: # system_length=1900nm.data # If you don't have it, carry out the instructions in # STEP_1, STEP_2, STEP_3, and STEP_4. lmp_serial -i run.in.break_links # get rid of bonds constraining either end # of the circular polymer to the simulation box # during contraction. Afterwards, the circular # chain is now free to move without constraints. # WARNING: Running LAMMPS this way is very slow. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 32 lmp_mpi -i run.in.contract # (assuming you have 32 processors available) confinement_hard_cylinder_R=320_K=10_Rmax=330.in000066400000000000000000000052421505070741300523370ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_only# This file defines a cylindrical wall whose diameter is approximately # consistent with the width of a Caulobacter crescentus cell. # # NOTE: The length of the cylinder we are using here is extremely long. # (In LAMMPS, there is no way to make it infinite.) However this # does not matter because we are using periodic boundary conditions # in this simulation. Only the length of the simulation box matters. # During the simulation, the box length will be adjusted until it # equals the length of a typical Caulobacter crescentus cell. ################################################ # Define "rCyl", a cylindrical region in space. # # cylinder_center radius # x,y,z? x0 y0 rc0 xlo xhi inside # | | | | | | surface # \|/ \|/ \|/ \|/ \|/ \|/ | # V V V V V V V region rCyl cylinder x 0.0 0.0 330.0 -350000.0 350000.0 side in # This sets the parameter "rc0" equal to 330.0. # The rc0 parameter is not the radius of the cylinder. It is slightly larger to # make room for a thin region of space where the force field will push inward. # Setting rc0=330.0 means we assume no particle will ever travel further than # 330.0 from the central axis of the cylinder. # Particles will experience an inward pushing force earlier than this. # The exact value of the rc0 parameter does not matter very much as long as # it is big enough to enclose the cylinder and some additional wiggle room. # For details, see: http://lammps.sandia.gov/doc/region.html # Now apply an inward force applied to every particle which lies outside # a spherical region (of radius rc0-rc) # The energy of each particle (due to that force) is: # # Uexternal(r) = k*(rsurf-rc)^2 # where "rsurf" = the distance from the particle to the surface = rc0 - r # = k*((rc0-rc) - r)^2 # # k ignore rc # | | | # \|/ \|/ \|/ # V V V fix fxWall all wall/region rCyl harmonic 1.0 0.0 10.0 # Note that rc0-rc = 320.0 # rc0-rc = the "inner" sphere radius (where the force begins) # For (a confusing) explanation of these commands go here: # http://lammps.sandia.gov/doc/fix_wall_region.html # http://lammps.sandia.gov/doc/region.html # (I figured things out by reading the LAMMPS source code, fix_wall_region.cpp) images/000077500000000000000000000000001505070741300432305ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_onlyinitial_conformation_not_to_scale.jpg000066400000000000000000000340041505070741300526730ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_only/imagesJFIFffExifII*V^(1 f2ti  GIMP 2.10.202020:10:26 19:51:329 JFIFC    $.' 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See: if len(sys.argv) >= 12: # http://lammps.sandia.gov/doc/angle_table.html OTHER_PARAM = sys.argv[12] # Calculate the energy (and energy derivative) of the bond-angle-potential # # U(theta) = ((2/pi)t_range)^2 * K (-1+1/ cos((theta-theta0)/((2/pi)t_range))) # # http://lammps.sandia.gov/doc/angle_table.html # # Note: The second derivative at the minima is "K" (in radians) # In the absence of other forces, and in the limit of small K, this # is also the persistence length (in units of backbone-bond-lengths). # But this is only true for simple linear (1-bead) chains with only # one particle per monomer, and no steric (size-exclusion) forces. # The third column contains the energy as a function of theta (in degrees) def U(theta, theta0, K, theta_range=180.0): # U(theta)=((2/pi)t_range)^2*K*(-1+1/ cos((theta-theta0)/((2/pi)t_range))) t = theta*pi/180.0 t0 = theta0*pi/180.0 t_range = theta_range*pi/180.0 kappa = (2/pi)*t_range return (kappa**2) * K * ((1.0 / cos((t-t0)/kappa)) - 1.0) # The fourth column contains the negative derivative of the energy as a function # of theta. (Both theta and the derivative respect to theta are in degrees.) def F(theta, theta0, K, theta_range=180.0): # U(theta) = ((2/pi)t_range)^2 * K / cos((theta-theta0)/((2/pi)t_range)) t = theta*pi/180.0 t0 = theta0*pi/180.0 t_range = theta_range*pi/180.0 kappa = (2/pi)*t_range return -kappa * K * sin((t-t0)/kappa) / ((cos((t-t0)/kappa))**2) sys.stdout.write('# This file was created using:\n' '# '+g_program_name+' '+' '.join(sys.argv[1:])+'\n' '#\n') sys.stdout.write(""" # U(theta)=((2/pi)t_range)^2 * K * (-1+1/ cos((theta-theta0)/((2/pi)t_range))) # """) sys.stdout.write('# theta0 = ' + str((pi/180.0)*theta0) + ' in radians (' + str(theta0) + ' in degrees)\n' + '# t_range = ' + str((pi/180.0)*theta_range) + ' in radians (' + str(theta_range) + ' in degrees)\n'+ '# K = ' + str(K) + ' (in energy/radian*2)\n' '#\n' '# Table format:\n' '#\n' '# i theta_i U(theta_i) -dU/dtheta|theta_i (in degrees)\n' '\n' + LABEL + '\n' 'N '+str(N)+' '+OTHER_PARAM+'\n' '\n') for i in range(0,N): theta = theta_min + i*(theta_max - theta_min)/(N-1) if theta < theta_restrict_min: f = F_restrict_min*180/pi u = U(theta_restrict_min, theta0, K, theta_range) - \ (theta-theta_restrict_min)*f*pi/180 elif theta > theta_restrict_max: f = F_restrict_max*180/pi u = U(theta_restrict_max, theta0, K, theta_range) - \ (theta-theta_restrict_max)*f*pi/180 else: u = U(theta, theta0, K, theta_range) f = F(theta, theta0, K, theta_range) sys.stdout.write(str(i+1)+' '+str(theta)+' '+str(u)+' '+str(f*pi/180)+'\n') dna_forcefield.lt000066400000000000000000000133711505070741300507620ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_only/moltemplate_files DNAForceField { write_once("Data Masses") { @atom:C1 506.6059 @atom:C2 506.6059 @atom:R 506.6059 } # For convenience all masses are chosen to insure that a timestep (Δt) # of 1.0 is numerically stable. # Note: All masses are in units of Δt^2*(energy_units)/(distance_units^2) # All energy parameters are expressed in kcal/mol. Distances are in nm. # Ubond(r) = k*(r-r0)^2 # Define properties of the backbone and sidechain bonds write_once("In Settings") { bond_coeff @bond:Backbone harmonic 25.0 6.972 bond_coeff @bond:Sidechain harmonic 25.0 6.972 } # Rules for determining 3 and 4-body bonded interactions by type # --- 3-body interactions: --- # 3-body interactions in this example are listed by atomType and bondType # The atomIDs involved are determined automatically. The forumula used is: # # Uangle(theta) = K*(theta-theta0)^2 # (k in energy/rad^2, theta0 in degrees) # # The corresponding command is: # # angle_coeff angleType anglestylename K theta0 write_once("In Settings") { # The next two angle constraints are unrelated to persistence length angle_coeff @angle:CCCstiff harmonic 200.0 180.0 # = 180-alpha angle_coeff @angle:RCC harmonic 200.0 90.0 # = gamma # Low-resolution polymers must use weaker angular springs to compensate # for the large spacing between beads in the model. However weak # angular springs increase the chance of angles approaching 180 degrees, # which will will cause numerical instability in the dihedral force # calculation. To prevent this, we use nonlinear angular springs # whose parameters are stored in a table "table_angle.dat". # See the "STEP_2_generate_LAMMPS_files.sh" file # for an explanation of theses forces. angle_coeff @angle:CCCbendy table table_angle.dat CCC } # angle-type atomType1 atomType2 atomType3 BondType1 BondType2 write_once("Data Angles By Type") { @angle:CCCstiff @atom:C1* @atom:C2 @atom:C1* @bond:Backbone @bond:Backbone @angle:CCCbendy @atom:C2 @atom:C1* @atom:C2 @bond:Backbone @bond:Backbone @angle:RCC @atom:R @atom:C2 @atom:C1* @bond:Sidechain @bond:Backbone } # --- 4-body interactions: --- write_once("In Settings") { # Again, low-resolution polymer models must use weak angular springs to # compensate for the large distance between particles in the model. # To make sure that the DNA never unwinds, we use nonlinear torsion # (dihedral) forces which are weak at small angles, but strong as the # angles approach 180 degrees. Those parameters are stored in a table # "table_dihedral.dat". See the "STEP_2_generate_LAMMPS_files.sh" file # for an explanation of theses forces. dihedral_coeff @dihedral:Backbone table table_dihedral.dat RCCR } # dihedral-type atomType1 atomType2 atomType3 atomType4 bondType1 BondType2 BondType3 write_once("Data Dihedrals By Type") { @dihedral:Backbone @atom:R @atom:C2 @atom:C1 @atom:R @bond:Sidechain @bond:Backbone @bond:Sidechain } write_once("In Settings") { # To make the chain as smooth as possible (without increasing the # number of particles), use a Gaussian repulsive potential # U(r)=-A*exp(-r^2/2σ^2)whose width (σ) equals half the separation between # particles on the backbone of the polymer chain. LAMMPS uses this formula: # U(r) = -A*exp(-B*r^2), where B=1/(2σ^2) # If σ = (1/2) space between backbone particles = # = (1/2)*(1/2)*42bp*(0.332nm/bp) # = 3.486 # --> B = 0.041144827 # The height of the Gaussian (A) is proportional to the energetic barrier # for 2 chains crossing. (Taking into account the multiple particles that # make up the chain, the energy barrier for two perpendicular chains to # cross each other is approximately 1.58*A for this choice of σ.) # To make sure the DNA never passes through itself, I chose to use: # A = -32.0 (kcal/mol) # WARNING Such a large value of A may effectively cause the DNA to be # too wide (about 10nm at 300K). This could reduce its ability to form # supercoils and also cause problems at high concentrations. # # AtomI AtomJ pair_style A B r_cutoff pair_coeff @atom:C* @atom:C* gauss -32.0 0.041144827 10.458 # (Note: "C*" is equivalent to both C1 and C2, in this example. # For details, see https://lammps.sandia.gov/doc/pair_gauss.html) # Turn off interactions between R and all other particles (*) pair_coeff @atom:R @atom:* gauss -0.0 0.041144827 10.458 } write_once("In Settings") { # Define the group of particles consisting of DNA group gDNA type @atom:C1 @atom:C2 @atom:R # To speed up the simulation, disable non-bonded interactions between the # "phantom" particles which were only added to provide torsion angle forces) group gPhantom type @atom:R neigh_modify exclude group gPhantom all check no } # At some point we need to specify which force-field styles we want to use. # You can override these settings later. write_once("In Init") { # Default styles for polymers built using "monomer.lt" units lj atom_style full bond_style hybrid harmonic angle_style hybrid harmonic table linear 181 #dihedral_style hybrid charmm dihedral_style hybrid table linear 360 pair_style hybrid gauss 10.458 # Other popular pair_style choices for coarse grained DNA: #pair_style hybrid table linear 64 #pair_style hybrid yukawa 1.0 7.001 # Debye-length ~1.0nm special_bonds lj 0.0 0.0 0.0 } } # DNAforcefield dna_monomer.lt000066400000000000000000000021561505070741300503330ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_only/moltemplate_files# This file contains the definition of a molecule named "Monomer". # Monomers are simply "L" shaped molecules consiting of 3 particles: # # @R # | # @C1--@C2 # # Eventually we will link multiple monomers together to form a # ladder-shaped polymer: # # @R @R @R @R # ... | | | | ... # -@C1--@C2--@C1--@C2--@C1--@C2--@C1--@C2-- # # This polymer model is almost identical to the model used by # Benedetti, F. Dorier J., Burnier, Y., and Stasiak, A. # Nucl. Acid. Res. (2014), 42(5):2848-2855 import "dna_forcefield.lt" DNAMonomer inherits DNAForceField { write("Data Atoms") { $atom:c1 $mol:... @atom:C1 0.000 0.00000 0.00000 0.00000 $atom:c2 $mol:... @atom:C2 0.000 7.00000 0.00000 0.00000 $atom:r $mol:... @atom:R 0.000 7.00000 7.00000 0.00000 } # 2-body bonded interactions: write("Data Bonds") { $bond:backbone @bond:Backbone $atom:c1 $atom:c2 $bond:sidechain @bond:Sidechain $atom:c2 $atom:r } } # DNAmonomer dna_twist_motor.lt000066400000000000000000000031561505070741300512520ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_only/moltemplate_files# Define extra features that we need to add to the "DNAForceField" object # which will enable us to add motors that twist the polymer. # In particular, this file defines "@dihedral:Disable" and "@atom:C1motor". DNAForceField { #<-- augment the contents of the "DNAForceField" object # Wherever there is a twist-motor, turn off the normal dihedral interactions # so that they don't intefere with this motor (added later using fix twist) # Here we provide a dihedral interaction with the forces set to 0. write_once("In Settings") { dihedral_coeff @dihedral:Disable table table_dihedral.dat ZEROS } # OPTIONAL: Create a new type of particle (@atom:C1motor) # This particle is useful during visualization of the polymer # # Define the mass of "@atom:C1motor" write_once("Data Masses") { @atom:C1motor 506.6059 @atom:Rmotor 506.6059 } # For nonbonded forces, this particle should behave exactly like the C1 atom. # "@atom:C1motor" should have the same mass and pair interactions as C1. # Define the nonbonded interactions of "@atom:C1motor" write_once("In Settings") { # AtomI AtomJ pair_style A B r_cutoff pair_coeff @atom:C1motor @atom:C* gauss -32.0 0.041144827 10.458 pair_coeff @atom:C1motor @atom:C* gauss -32.0 0.041144827 10.458 pair_coeff @atom:Rmotor @atom:* gauss 0.0 0.041144827 10.458 # https://lammps.sandia.gov/doc/pair_gauss.html # Optional: Make sure these new atom types are included in group "gDNA" group gDNA type @atom:C1 @atom:C2 @atom:R @atom:C1motor @atom:Rmotor } } system.lt000066400000000000000000000017311505070741300473570ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_only/moltemplate_filesimport "dna_polymer.lt" # <--Defines the polymer model we are using import "dna_twist_motor.lt" # <--Defines @dihedral:Disable, @atom:C1motor # (These are needed to make modifications # to the polymer to enable twist motors.) # Now create an instance of the polymer using the "new" command: dna_polymer = new DNAPolymer import "constraints.lt" # <-- If there are any extra bonds or other # constraints that effect this polymer, # they will appear inside this file. # (If not, the file should be blank.) # What kind of boundary conditions are we using? write_once("In Init") { boundary p f f # <-- periodicity in x y z directions } # "p" stands for "periodic" # "f" stands for "fixed" (non-periodic) # "s" stands for "shrink-wrapped" (non-periodic) run.in.break_links000066400000000000000000000071141505070741300454050ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_only# GOAL: # The conformation of the circular DNA is no longer stretched, however # opposite ends of the circular polymer are connected to their periodic # images accross the simulation box. # # linkers linkers # | | # V V # ~~~*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*~~~ # | | # ~~~*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*~~~ # # In this simulation we will break the linkers and allow the # polymer to relax to a circular conformation. # # *--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--* # | | # *--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--* # # PREREQUISITES: # # You will need to run the simulations in STEP_3 ("run.in.contract") # to produce the files that are needed for this stage of the simulation. # -- Init Section -- include "system.in.init" boundary p f f # ------------------------------- Atom Definition Section ------------------- #read_data "system_linked.data" #read_data "system_linked_after_min.data" read_data system_length=1900nm.data # The following file contains a command which can be used # to break the bonds that link the circular polymer to its periodic image. # Do that now before we begin the final simulation # Make sure the size of the simulation box is what we think it is change_box all y final -330 330 z final -330 330 # ------------------------------- Settings Section -------------------------- include "system.in.settings" include "system.in.types" #<--optional custom atom types for twist motors # Confine the polymer in a cylindrical tube that minics a bacterial cell wall include "confinement_hard_cylinder_R=320_K=10_Rmax=330.in" # Because of the large size of the initial simulation box, we must override # the default size of the neighbor bins and communication distance settings. # http://lammps.sandia.gov/doc/neighbor.html # http://lammps.sandia.gov/doc/comm_modify.html neighbor 25.0 bin #comm_modify mode single cutoff 43.0 vel yes (<-fails on some lammps versions)comm_modify mode single cutoff 57.0 vel yes # -- Run Section -- include fix_twist.in dump 1 all custom 500000 traj.lammpstrj id mol type x y z ix iy iz # (See http://lammps.sandia.gov/doc/fix_langevin.html) thermo_style custom step temp pe etotal epair ebond eangle edihed lx thermo 5000 # time interval for printing out "thermo" data thermo_modify norm yes flush yes fix fxbal all balance 1000000 1.03 shift x 20 1.03 # http://lammps.sandia.gov/doc/fix_balance.html velocity all create 0.5961621 4928459 timestep 1.0 # By definition. (Masses should be adjusted accordingly.) reset_timestep 150000000 # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # kB*T = 0.001987207*300 kcal/mole = 0.5961621 # To maximize diffusion rate (sampling efficiency), make tdamp as large as you # can. Just make sure it does not exceed the timescales you really care about. # (Keep it an order of magnitude or so shorter than that.) # kB*Tstart kB*Tstop tdamp randomseed fix fxlan all langevin 0.5961621 0.596162 2000000.0 3 fix fxnve all nve # Keep the chain centered in the X direction (so that it does not drift) fix fxcen all recenter 0.0 NULL NULL run 20000000 unfix fxcen unfix fxnve unfix fxlan write_data system_length=1900nm_relaxed.data run.in.contract000066400000000000000000000107221505070741300447350ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_only# GOAL: # The conformation of the circular DNA is currently stretched in a straight # line. # # linkers linkers # | | # V V # ~~~*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*~~~ # | | # ~~~*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*~~~ # # The opposite sides of the circular DNA are linked to each other # accross the periodic boundary of the simulation box. This keeps the # polymer in a stretched conformation. # This simulation will gradually unstretch the polymer by shrinking # the length of the periodic simulation box, while simultaneously applying # torque which encourages it to form supercoils as it relaxes. # # PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # # In addition, you must minimize the system beforehand by running LAMMPS using # the "run.in.min" script. # This will generate the "system_linked_after_min.data" file. # -- Init Section -- include "system.in.init" boundary p f f # ------------------------------- Atom Definition Section ------------------- #read_data "system_linked.data" read_data "system_linked_after_min.data" # Make sure the size of the simulation box is what we think it is change_box all y final -330 330 z final -330 330 # ------------------------------- Settings Section -------------------------- include "system.in.settings" include "system.in.types" #<--optional custom atom types for twist motors # Confine the polymer in a cylindrical tube that minics a bacterial cell wall include "confinement_hard_cylinder_R=320_K=10_Rmax=330.in" # For extremely large simulations like this one, the default neighbor-list # bin size and communication distance must be overridden to prevent LAMMPS from # creating too many neighbor bins. (LAMMPS is currently not optimized for these # kinds of huge simulations with extremely non-uniform density.) # http://lammps.sandia.gov/doc/neighbor.html # http://lammps.sandia.gov/doc/comm_modify.html neighbor 25.0 bin #comm_modify mode single cutoff 43.0 vel yes (<-fails on some lammps versions) comm_modify mode single cutoff 57.0 vel yes # ------------------------------- Run Section ------------------------------- include fix_twist.in dump 1 all custom 500000 traj_contract.lammpstrj id mol type x y z ix iy iz # (See http://lammps.sandia.gov/doc/fix_langevin.html) thermo_style custom step temp pe etotal epair ebond eangle edihed lx thermo 5000 # time interval for printing out "thermo" data thermo_modify norm yes flush yes # Ways to control simulation box size: # http://lammps.sandia.gov/doc/fix_deform.html <-- this is what I used here # http://lammps.sandia.gov/doc/fix_nh.html # http://lammps.sandia.gov/doc/change_box.html fix fxbal all balance 1000000 1.03 shift x 20 1.03 # http://lammps.sandia.gov/doc/fix_balance.html velocity all create 0.5961621 4928459 timestep 1.0 # By definition. (Masses should be adjusted accordingly.) # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # kB*T = 0.001987207*300 kcal/mole = 0.5961621 # To maximize diffusion rate (sampling efficiency), make tdamp as large as you # can. Just make sure it does not exceed the timescales you really care about. # (Keep it an order of magnitude or so shorter than that.) # kB*Tstart kB*Tstop tdamp randomseed fix fxlan all langevin 0.5961621 0.596162 5000000.0 3 fix fxnve all nve # Lower the tension in the chain by compressing the system lengthwise fix fxdef all deform 10 x final -950 950 # Keep the chain centered in the X direction (so that it does not drift) fix fxcen all recenter 0.0 NULL NULL run 140000000 unfix fxcen unfix fxnve unfix fxlan unfix fxdef # Now let the polymer equilibrate for a little while without # changing the box size fix fxlan all langevin 0.5961621 0.596162 100000.0 3 fix fxnve all nve fix fxcen all recenter 0.0 NULL NULL run 2000000 unfix fxcen unfix fxnve unfix fxlan fix fxlan all langevin 0.5961621 0.596162 2000000.0 4 fix fxnve all nve fix fxcen all recenter 0.0 NULL NULL run 8000000 unfix fxcen unfix fxnve unfix fxlan # Write the state of the system to a new file: write_data system_linked_length=1900nm.data run.in.min000066400000000000000000000125701505070741300437060ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/nucleoid_Ccrescentus_DNA_only# GOAL: # The conformation of the system prepared by moltemplate is not optimal. # It probably contains sharp turns, or pairs of particles that are too # close together. If the simulation were begun using this conformation, # there is a chance it would become numerically unstable. That's why # it's a good idea to "minimize" (relax) the positions of the particles # before starting the main production run. # # PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system_linked.data system.in.init system.in.settings # If not, follow the instructions in STEP_1 and STEP_2. # -- Init Section -- include "system.in.init" # commenting out (not needed here. useful when crowding agents are added): #include "system.in.init_minimize" boundary p f f # ------------------------------- Atom Definition Section ------------------- read_data "system_linked.data" # Make sure the size of the simulation box is what we think it is change_box all y final -330 330 z final -330 330 # ------------------------------- Settings Section -------------------------- include "system.in.settings" include "system.in.types" #<--optional custom atom types for twist motors # Confine the polymer in a cylindrical tube that minics a bacterial cell wall include "confinement_hard_cylinder_R=320_K=10_Rmax=330.in" # Because of the large size of the initial simulation box, we must override # the default size of the neighbor bins and communication distance settings. # http://lammps.sandia.gov/doc/neighbor.html # http://lammps.sandia.gov/doc/comm_modify.html neighbor 25.0 bin #comm_modify mode single cutoff 43.0 vel yes (<-fails on some lammps versions) comm_modify mode single cutoff 57.0 vel yes # ------------------------------- Run Section ------------------------------- dump 1 all custom 20000 traj_min.lammpstrj id mol type x y z ix iy iz # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # kB*T = 0.001987207*300 kcal/mole = 0.5961621 # Note: tdamp must be >> than the innertial t_m ~= sqrt( m / d^U/dr ) # which for our force field is about 15 (It should be ~= Nperiod # which I picked to be 20). Check "forcefield.lt" or "system_linked.data" # to find the mass. # To maximize sampling efficiency, make tdamp as large as you can, # just make sure it does not exceed the timescales you really care # about (such as the time needed for the chromosome to "fold"). # Keep it an order of magnitude or so shorter than that. velocity all create 0.5961621 4928459 fix fxlan all langevin 0.5961621 0.5961621 10.0 123456 fix fxnve all nve fix fxcen all recenter 0.0 0.0 0.0 # (See http://lammps.sandia.gov/doc/fix_langevin.html) thermo_style custom step temp pe etotal epair ebond eangle edihed lx #thermo 100 # time interval for printing out "thermo" data thermo 1 # time interval for printing out "thermo" data thermo_modify norm yes flush yes fix fxbal all balance 20000 1.03 shift x 20 1.03 # ---- Minimization procedure ---- # In this example, minimization was implemented using Langevin dynamics. # We begin the simulation using a small timestep value, and a short Langevin # damping time (or equivalently, a large Langevin friction coefficient). # As the simulation becomes more equilibrated, we can gradually # increase both the timestep size and Langevin damping time. timestep 0.00001 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 0.0002 123456 run 1000 timestep 0.00002 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 0.0005 123456 run 1000 timestep 0.00005 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 0.001 123456 run 1000 timestep 0.0001 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 0.002 123456 run 1000 timestep 0.0002 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 0.005 123456 run 1000 timestep 0.0005 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 0.01 123456 run 1000 timestep 0.001 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 0.02 123456 run 1000 timestep 0.002 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 0.05 123456 run 1000 timestep 0.005 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 0.1 123456 run 1000 timestep 0.01 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 0.20 123456 run 1000 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 0.50 123456 run 1000 timestep 0.02 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 0.50 123456 run 1000 timestep 0.05 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 1.0 123456 run 1000 timestep 0.1 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 2.0 123456 run 1000 timestep 0.2 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 5.0 123456 run 1000 timestep 0.5 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 10.0 123456 run 1000 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 20.0 123456 run 1000 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 50.0 123456 run 1000 timestep 1.0 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 100.0 123456 run 1000 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 1000.0 123456 run 1000 write_data system_linked_after_min.data twist_motor_supercoiling/000077500000000000000000000000001505070741300412525ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particlesREADME.md000066400000000000000000000100611505070741300425270ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/twist_motor_supercoilingTwist Motors acting on DNA ==================== This example demonstrates how to prepare a simulation of circular double-stranded (ds) DNA containing a "twist motor" (a machine that applies a torsional torque on the polymer). ![Twist motor](../../images/twist_motor_LLR.jpg) → ![Twisted DNA polymer](https://i1.ytimg.com/vi/TzCJ4BTUQ20/hqdefault.jpg) ### DNA model (42bp3p) The earliest description of a DNA model similar to this one that I am aware of is provided in the appendix of this paper: F. Benedetti , J. Dorier, Y. Burnier, and A. Stasiak Nucleic Acids Research (2014) Vol. 42, No. 5, 2848-2855, doi:10.1093/nar/gkt1353 In this variant of the model, each monomer (consisting of 3 particles) represents 42 base pairs. (Hence the name "42bp3p") ![DNA model](../../images/DNA_models_similar_to_Benedetti++Stasiak_NAR2014.jpg) *(Note: The springs which controll the stiffness in the θB and φT directions control the bending and torsional stiffness of the polymer. They are non-linear springs which become infinitely strong if the polymer is bent by 60 degrees or twisted by 180 degrees. This ensures that the polymer will maintain its twist and writhe even when large forces are applied.)* In biology, machines like gyrase cause double stranded breaks allowing the polymer to pass through itself at times that would preferentially generate a negative supercoiling density throughout the DNA. These machines have the effect of twisting the DNA. However in this example, the agents responsible for twisting the DNA are "twist motors", implemented here as simple rotary motors using "fix twist". There are two types of rotary motors implemented: 1) Motors that apply a constant torque to the polymer https://www.youtube.com/watch?v=TzCJ4BTUQ20 https://www.youtube.com/watch?v=tnhUKxsAaqw 2) Motors that twist at a constant rate https://www.youtube.com/watch?v=xU2QzDDmuyA Note: The polymer shown in some of these videos ("3bp2p") is different than the polymer used in this example ("42bp3p"), however the behavior of the twist motors is the same. ## Prerequisites LAMMPS must be compiled with the "MOLECULE" AND "EXTRA-PAIR" packages enabled. (https://docs.lammps.org/Build_package.html) It also requires that the "fix twist" feature has been enabled in LAMMPS. (As of 2019-5-05, you must download "fix_twist.cpp" and "fix_twist.h" from https://github.com/jewettaij/lammps/tree/fix_twist/src/USER-MISC and copy those 2 files into the "src/" subdirectory of our LAMMPS folder, and re-compile LAMMPS. Hopefully in the future this won't be necessary.) After enabling the packages you need (and, if necessary copying the "fix_twist.cpp" and "fix_twist.h" files), you must (re)compile LAMMPS to enable the features that this example uses. If, when running LAMMPS, you receive this error message "Unknown dihedral style", "Unknown fix", or something similar, it means you did not successfully follow the instructions above. ## WARNING These files (originally uploaded on 2019-12-10) contain many comments (beginning with "#") which are probably misleading and no longer relevant. I will try to clean up these files over time. Please let me know if anything doesn't work. ## Instructions Instructions on how to build LAMMPS input files and run a short simulation are provided below The following file contain instructions explaining how to generate the curve that you want the DNA polymer to follow. (You can also run it as an executable.) ./STEP_1_generate_initial_path.sh The next file explains how to convert this curve into a moltemplate file, and how to run moltemplate on that file. (You can also run it as an executable.) ./STEP_2_generate_LAMMPS_files.sh Finally, to run the LAMMPS simulation follow the instructions in this file: STEP_3_run_sim.sh You will have to edit the file to specify the name of the LAMMPS binary you are using (for example, "lmp_ubuntu"), and the number of processors Note that the simulation was run without using a thermostat, so there is no random thermal motion in this simulation. (This can easily be switched on by editing the "run.in" file.)README_langevin_damping_discussion.txt000066400000000000000000000163761505070741300506120ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/twist_motor_supercoiling# In the "run.in" file, I use these settings: # # kB*T kB*T tdamp seed fix fxlan all langevin 1.0 1.0 100.0 48279 # What "tdamp" parameter should we use? # # Recal "tdamp" is the time necessary for a particle to forget its former # velocity due to random thermal/viscous forces (interactings with a heat bath). # I sometimes complain about using large "tdamp" parameters. # However when the polymer moves diffusively (in other words, when the # movement that we care about occur on timescales much larger than tdamp), # THEN the system evolves at a rate which is inversely proportional to "tdamp". # Consequently, for my initial tests I usually use a pretty large tdamp value. # So we set the "tdamp" parameter to something similar to the save interval # (used in the "dump" command below), multiplied by the "timestep" size, # since there is no point in setting it to larger than this interval. # The point here is not to reproduce physically accurate dynamics # at short time intervals (which would require a very small tdamp # parameter, like "1.0"). The point is to search conformational space # efficiently at long, long timescapes. # Later, perhaps we can reduce tdamp to 10.0 or 1.0, to see if it makes # a difference (I can't imagine it does, but we can check this). # # # # # # # ################################################################ # NOTES to myself explaining the parameters I (might be) using ################################################################ ##################### DETAILS/SCRATCHWORK: #################### # # Choosing the parameters minimalist simulation of identical particles. # which interact repulsively according to U(r) ~ ε*(σ/r)^n # ("ε"<-->"epsilon", "σ"<-->"sigma") # Recall for diffusive motion: # # = D * t # D = kB*T / gamma (gamma = damping coeff w units force/velocity) # <==> # = t * tdamp*(kB*T/m) (tdamp = (gamma / m)^-1 = damping time) # <==> # D = tdamp*(kB*T/m) # ##### # # Check: This makes sense in terms of a random walk. # = N_s * b^2 (where N_s = number of steps, and b = the step size) # = (t / tdamp) * (v * tdamp)^2 ("v" = velocity, where m*v^2 ~ kB*T) # = t* v^2 * tdamp # = t * (kB*T/m)*tdamp (exploiting m*v^2 ~ kB*T) # (all this is ignoring dimensionless constants of order unity) # ##### Now introduce a simulation timestep "dt". # Let t = N * dt # # = D * N * dt # ##### What is "dt"? # # dt ~ w^(-1) = (k/m)^(-1/2) ("w" = harmonic oscillation frequency # "k" = second derivative of U(r) around r) # Let U(r) = ε * (σ/r)^a # # d^2 ε / σ \^(a+2) # k = --- U(r) = --- * |---| # dr^2 σ^2 \ r / # # Where "r" is the distance of closest approach (between two particles). # At thermal equilibrium, this should satisfy # # kB*T ~ U(r) = ε * (σ/r)^a # # / r \ / ε \^(1/a) # --> |---| = |----| # \ σ / \kB*T/ # # [ m / ε \^(a+2)/a ] ^ (1/2) # dt ~ (m/k)^(1/2) ~ [ σ^2 --- |----| ] # [ ε \kB*T/ ] # ##### Plug back into = D N dt # What we want to maximize is the distance traveled by diffusion # (relative to the particle diameter, "σ") # # _______D______ * N * ________________dt_________________ # ' ` ' ` # # 1 kB*T [ σ^2 m / ε \^(a+2)/a ] ^ (1/2) # ----- = --- ------ * tdamp * N * [ ------- |----| ] # σ^2 σ^2 m [ ε \kB*T/ ] # # Constraints: WLOG, set σ = 1 # ε = kB*T (otherwise, "σ" is meaningless) # # Express /σ^2 in terms of innertial time scale t_m = sqrt(m*σ^2 / kB*T) # Interpretation: # t_m = time for a particle of kinetic-energy energy kB*T and mass m to travel s # (ballistically) # # 1 tdamp # ----- = -------- * tdamp * N * [ t_m^2 ] ^ (1/2) = -------- * N # σ^2 t_m^2 t_m # # # If σ=1 and kB*T=1, # # = (tdamp/sqrt(m)) * N (subject to constraint that dt ~ sqrt(σ^2 m/ε)) # # # RANGE CONSTRAINTS: # # 1) dt must be << t_m (the innertial time) # This happens autmatically because both t_m and dt scale ~ sqrt(m) # # 2) tdamp can not exceed "t" # (otherwise the simulation is not behaving diffusively on timescale t) # # So we set tdamp ~= t = N * dt # This results in: # 1 1 1 kB*T 1 kB*T # ----- = --- D * t = --- D * N * dt = --- ---- tdamp N*dt = --- ---- (N*dt)^2 # σ^2 σ^2 σ^2 σ^2 m σ^2 m # # 1 # = ------ N^2 * dt^2 # t_m^2 # # However both t_m and dt are proportional to sqrt(m). # # ---> Hence, the result () does not depend on the choice of m. # (assuming dt is chosen optimally). This makes sense. # Under optimal conditions only depends on the number # of timesteps, N, not m. # So, for convenience, choose m so that timescales are convenient. # ################################### # Recap: # σ = in nm (varies, but near unity) # ε = in kcal/mole (neary unity but varies depending on interaction) # kB = 1 #(exactly, equivalent to "units lj", which we are using) # T = 0.5961621 (0.001987207*300 in kcal/mole) # dt = 1 # m = depends on dt and particle type (see below) # m = (d^2 U(r)/dr^2) * (dt*Nperiod/2*pi)^2 # tdamp ~= t = N * dt # N~=simulation length # (solve for t_D. Check that it should be << t) # # In the past I used to set m=1 for convenience. # However, when multiple different kinds of particles and interactions are # present, I think it makes more sense to make dt a constant, and choose # the particle mass accordingly to maintain the same oscillation frequency. # (We are not trying to get microscopic dynamics correct, only the # thermodynamics, so we set all these frequencies to 1/Nperiod*dt) # Recall that: # dt = sqrt( m / (d^2 U(r)/dr^2) ) * (2*pi / Nperiod) # (Nperiod >> 1, dimensionless. Typically, I set Nperiod = 10 or 20) # Check the force-field for the maximum value of (d^2U(r)/dr^2) # which are accessible to the particle at the given temperature. # (For the specific case of U(r) ~= 1/r^n, then # dt~=sqrt(σ*σ*m/kB*T) / Nperiod, but our case is more general) # # # # ------------ t_D (the diffusion timescale) ---------- # Useful to check what is t_D. # t_D = timescale over which diffusion displaces particles by # a distance (squared) of σ^2. It is given by σ^2= D*t_D # (reminder: D = tdamp*(kB*T/m)) # <--> t_D = σ*σ / D # # (The goal is to maximize , not keep t_D = 1) # # t_D should be << N*dt. Make sure that this is so. If not increase N # # recall that # D = (kB*T / m) * tdamp README_visualize.txt000066400000000000000000000061531505070741300450500ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/twist_motor_supercoiling ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system_after_min.data" You can also use "system.data" file, but the atoms near the twist motor might have the wrong type and color. Either file will work. Note that you need to minimize the system by running LAMMPS with "run.in.min" in order to create the "system_after_min.data" file used here.) topo readlammpsdata system_after_min.data full # "system.data" also works animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5} pbc box -shiftcenterrel {-0.5 -0.5 -0.5} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) STEP_1_generate_initial_path.sh000077500000000000000000000017051505070741300472060ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/twist_motor_supercoiling#!/usr/bin/env bash # The following lines of BASH script generate a 3-column coordinate file # ($DEST_FILE) containing the coordinates for a circular ring of points. # Later we will use "genpoly_lt.py" to generate a polymer by placing # a monomer at every one of these points. # This can be done more easily using moltemplate's .move() and .rot() commands. # But in this example, I wanted to show how to create a polymer that # follows the shape of a general curve. DEST_FILE="moltemplate_files/init_crds_polymer_backbone.raw" rm -f "$DEST_FILE" N_MONOMERS=100 L_MONOMER=13.761 #<--relaxed distance between monomers along the polymer axis PI=3.141592653589793 R_CIRCLE=`echo "$L_MONOMER*$N_MONOMERS/(2*$PI)" | bc -l` for ((i=0; i<$N_MONOMERS; i++)); do XCOORD=`echo "$R_CIRCLE*c(($i+0.5)*2*$PI/$N_MONOMERS)" | bc -l` YCOORD=`echo "$R_CIRCLE*s(($i+0.5)*2*$PI/$N_MONOMERS)" | bc -l` ZCOORD=0.0 echo "$XCOORD $YCOORD $ZCOORD" >> "$DEST_FILE" done STEP_2_generate_LAMMPS_files.sh000077500000000000000000000217041505070741300467160ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/twist_motor_supercoiling# Use these commands to generate the LAMMPS input script and data file # Create LAMMPS input files this way: cd moltemplate_files # NOTE: It would be much simpler to create the polymer in this example by # adding some .move() and .rot() commands directly into the "system.lt" file. # But instead, I wanted to demonstrate how to use the "genpoly_lt.py" tool # to create a polymer that follows the shape of an arbitrary curve. # # I use "genpoly_lt.py" to create a polymer which follows the curve # traced by the coordinates that we copied into this directory earlier. # (Note: "genpoly_lt.py" is distributed and installed along with moltemplate.) # The "genpoly_lt.py" program generates a moltemplate file (.LT file) # describing the polymer you want to simulate. You must specify the # name of the moltemplate object which will be used as the monomer subunit # in the final polymer (eg. "DNAMonomer"), as well as any bonds (or angles # or dihedrals) linking one monomer to the next monomer, as well as the # helical twist angle (if applicable). All of the details regarding # the behaviour of the polymer are contained in the "dnamonomer.lt" file # which defines the "DNAMonomer" object, as well as a link to the file # which defines "DNAForceField" (which DNAMonomer uses). # Notes on the arguments: # The "-helix" parameter represents the twist-per-monomer (Δφ) at the # start of the simulation. It is proportional to the "supercoil-density" (σ) # The formula for the twist-per-monomer which is: # Δφ = 360*σ*(n_b/10.5) (in degrees) # where n_b is the number of base pairs per monomer, and 10.5 is the # natural period of DNA twist in the relaxed state in base-pairs. # Example: # genpoly_lt.py -helix -14.1545 \ # For details, see: # https://github.com/jewettaij/moltemplate/blob/master/doc/doc_genpoly_lt.md genpoly_lt.py \ -circular yes \ -helix 0 \ -bond Backbone c2 c1 \ -dihedral Backbone r c2 c2 r 0 0 1 1 \ -polymer-name 'DNAPolymer' \ -inherits 'DNAForceField' \ -monomer-name 'DNAMonomer' \ -header 'import "dna_monomer.lt"' \ -padding 30,30,110 \ < init_crds_polymer_backbone.raw > dna_polymer.lt # (Note: The "-helix" parameter represents the twist-per-monomer (Δφ) at the # start of the simulation. Example "genpoly_lt.py -helix 102.857 ...") # --------- angles and dihedrals ------------- # # We are using angle and dihedral interactions who's energy (near the minima) # is approximated by: # # Ubend(theta) = (k_b/2)*theta^2 # Utorsion(phi) = (k_t/2)*phi^2 # (k_b and k_t in energy/rad^2) # # For small b, k_b and k_t are proportional to the bending and torsional # persistence lengths (L_b and L_t) according to: # # L_b/b ~= k_b / kB*T # L_t/b ~= k_t / kB*T # # b = n_b * 0.332nm # n_b=the number of base pairs per monomer (typically less than 50) # kB*T=0.001987207*300 (kcal/mole, assuming we are using these energy units) # # However for numerical stability we must forbid certain angles from being # visited, and this requires changing the potential to something slightly more # complicated. The new Ubend(angle) and Utorsion(phi), now have this form: # # U(theta) = ((2/pi)t_range)^2 * K (-1+1/ cos((theta-theta0)/((2/pi)t_range))) # # where t_range is the range of allowable angles around the minima at theta0. # (See calc_table_angle.py for details.) # # As a result, the bending and torsional persistence lengths # are no longer exactly equal to k_b/kB*T and k_t/kB*T (respectively). # To achieve the desired persistence lengths, we must try several different # k_b and k_t values and iterate until the desired persistence lengths are # reproduced. The initial iteration (iteration 0) uses the estimate above. # # -------- ITERATION 0: ------ # # L_b = 50nm -> k_b = (L_b/b)*kB*T = 2.1059845 # L_t = 100nm -> k_t = (L_t/b)*kB*T = 4.211969 # (NOTE: In iteration 0, I set L_t=100.0 by mistake. Later, in ITERATION1 # after reading Gore++Bustamante_Nature_2006, I set L_t = 111nm) # #./calc_table_angle.py 180.0 2.1059845 120.0 181 CCC 0.0 180.0 65.0 12.0\ # "EQ 0.0" > table_angle.dat #./calc_table_angle.py 0 4.211969 180.0 180 RCCR -179 179 -160 12.0 160 -12.0\ # "DEGREES" > table_dihedral.dat # # -------- ITERATION 1: ------ # # L_b_target = 35.0, L_b_sim1 = 73.77234648 # L_t_target = 111.0, L_t_sim1 = 108.046530763 # # k_b_sim1 = k_b_sim0 * (L_b_target / L_b_sim0) = 0.9991475 # k_t_sim1 = k_t_sim0 * (L_t_target / L_t_sim0) = 4.327104 # #./calc_table_angle.py 180.0 0.9991475 120.0 181 CCC 0.0 180.0 65.0 12.0\ # "EQ 0.0" > table_angle.dat #./calc_table_angle.py 0 4.327104 180.0 180 RCCR -179 179 -160 12.0 160 -12.0\ # "DEGREES" > table_dihedral.dat # # : # : # -------- SKIPPING ITERATIONS 2 THROUGH 4 --------- # : # : # # -------- ITERATION 5: ------ # # L_b_target = 50.0, L_b_sim4 = 52.3242566 # L_t_target = 111.0, L_t_sim4 = 104.647553 # # k_b_sim5 = k_b_sim4 * (L_b_target / L_b_sim4) = 1.14983 # k_t_sim5 = k_t_sim4 * (L_t_target / L_t_sim4) = 4.42169 # # (In iteration 5, I also added a hard-sphere steric (Lennard-Jones) # repulsion to the backbone DNA particles at short distances # to prevent the polymer from passing through itself. Earlier # iterations did not use this approach.) ./calc_table_angle.py 180.0 1.14983 120.0 181 CCC 0.0 180.0 65.0 12.0\ "EQ 0.0" > table_angle.dat ./calc_table_angle.py 0 4.42169 180.0 180 RCCR -179 179 -160 12.0 160 -12.0\ "DEGREES" > table_dihedral.dat # --> L_b_sim5 = 48.6223 # --> L_t_sim5 = 109.9063 # Finally add a new table to "table_dihedrals.dat" with the forces turned off: ./calc_table_angle.py 0.000 0.000000 180.2 180 ZEROS -179 179 \ >> table_dihedral.dat # ------------------------- TWIST MOTORS --------------------------- # If you don't want twist motors added to the polymer, # comment out this entire section. # How many monomers are there in the polymer? # We can infer that from the number of non-empty lines in the # "init_crds_polymer_backbone.raw" file. N_MONOMERS=`awk '{if ((NF>0) && (substr($1,1,1)!="#")) {n++}} END{print n}' < init_crds_polymer_backbone.raw` TORQUE=1.10657 # in (kcal/mole)/radian # If I only wanted to add a single twist motor, it would be easy to manually # add some extra lines to the "dna_polymer.lt" file. However here I wrote # this script to make it possible to put many, many twist motors along the # polymer. To do that, I created a new script named "genpoly_modify_lt.py" # which generates many modifications to a polymer at user-defined locations. # It's overkill for what we need in this example since we only use 1 motor. echo '' >> dna_polymer.lt echo 'import "dna_twist_motor.lt"' >> dna_polymer.lt echo '' >> dna_polymer.lt # Now run the script that makes (potentially) # many modifications to the polymer. # In our case it will modify the polymer to add a twist motor. # The position of that motor is in the file "mod_locations.txt" # (which currently only has one entry). For more details, see: # https://github.com/jewettaij/moltemplate/blob/master/doc/doc_genpoly_modify_lt.md genpoly_modify_lt.py \ -polymer-name DNAPolymer \ -length $N_MONOMERS \ -locations mod_locations.txt \ -dihedral Disable r c2 c2 r 0 0 1 1 \ -fix-nbody 4 "fix_twist.in" fxTw all twist torque r c2 c2 r 0 0 1 1 "$TORQUE" \ -set-atoms 4 "In Types" "type" r c2 c2 r 0 0 1 1 Rmotor C1motor C1motor Rmotor \ >> dna_polymer.lt # NOTE: To force the motor to twist at a constant rate (instead of applying # a constant torque), use this instead. # # -fix-nbody 4 "fix_twist_rate_5.0_100_14400.in" fxTw all twist torque b a a b 1 1 2 2 "5.0 100 14400" # (WARNING: Simulation can become numerically unstable if twisted too far.) # -------------------- END OF TWIST MOTOR SECTION ----------------------- # Then run moltemplate on "system.lt". # (Note: "system.lt" contains a reference to the polymer file we created.) moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* fix_twist*.in system.data table_*.dat vmd_commands.tcl ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: Delete other temporary files: rm -f init_crds_polymer_backbone.raw rm -f dna_polymer.lt cd ../ STEP_3_run_sim.sh000077500000000000000000000012441505070741300443430ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/twist_motor_supercoiling# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min lmp_mpi -i run.in # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 8 lmp_mpi -i run.in # (assuming you have 8 processors available) moltemplate_files/000077500000000000000000000000001505070741300447575ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/twist_motor_supercoilingcalc_table_angle.py000077500000000000000000000101231505070741300505500ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/twist_motor_supercoiling/moltemplate_files#!/usr/bin/env python3 # We keep track of the program name and version. # (This is only used for generating error messages.) g_program_name = __file__.split('/')[-1] g_date_str = '2017-3-24' g_version_str = '0.1.0' import sys from math import * theta0 = float(sys.argv[1]) # position of minima K = float(sys.argv[2]) # second derivative at theta0 theta_range = float(sys.argv[3]) # energy->infinity as theta-theta0->theta_range N = int(sys.argv[4]) # number of entries in the table. typically 181 LABEL = sys.argv[5] # A name to give this table theta_min = 0.0 if len(sys.argv) >= 6: theta_min = float(sys.argv[6]) if len(sys.argv) >= 7: theta_max = float(sys.argv[7]) theta_restrict_min = theta_min F_restrict_min = 10.0 if len(sys.argv) > 9: theta_restrict_min = float(sys.argv[8]) F_restrict_min = float(sys.argv[9]) theta_restrict_max = theta_max F_restrict_max = -F_restrict_min if len(sys.argv) > 11: theta_restrict_max = float(sys.argv[10]) F_restrict_max = float(sys.argv[11]) OTHER_PARAM = "" # other parameters following LABEL and N. See: if len(sys.argv) >= 12: # http://lammps.sandia.gov/doc/angle_table.html OTHER_PARAM = sys.argv[12] # Calculate the energy (and energy derivative) of the bond-angle-potential # # U(theta) = ((2/pi)t_range)^2 * K (-1+1/ cos((theta-theta0)/((2/pi)t_range))) # # http://lammps.sandia.gov/doc/angle_table.html # # Note: The second derivative at the minima is "K" (in radians) # In the absence of other forces, and in the limit of small K, this # is also the persistence length (in units of backbone-bond-lengths). # But this is only true for simple linear (1-bead) chains with only # one particle per monomer, and no steric (size-exclusion) forces. # The third column contains the energy as a function of theta (in degrees) def U(theta, theta0, K, theta_range=180.0): # U(theta)=((2/pi)t_range)^2*K*(-1+1/ cos((theta-theta0)/((2/pi)t_range))) t = theta*pi/180.0 t0 = theta0*pi/180.0 t_range = theta_range*pi/180.0 kappa = (2/pi)*t_range return (kappa**2) * K * ((1.0 / cos((t-t0)/kappa)) - 1.0) # The fourth column contains the negative derivative of the energy as a function # of theta. (Both theta and the derivative respect to theta are in degrees.) def F(theta, theta0, K, theta_range=180.0): # U(theta) = ((2/pi)t_range)^2 * K / cos((theta-theta0)/((2/pi)t_range)) t = theta*pi/180.0 t0 = theta0*pi/180.0 t_range = theta_range*pi/180.0 kappa = (2/pi)*t_range return -kappa * K * sin((t-t0)/kappa) / ((cos((t-t0)/kappa))**2) sys.stdout.write('# This file was created using:\n' '# '+g_program_name+' '+' '.join(sys.argv[1:])+'\n' '#\n') sys.stdout.write(""" # U(theta)=((2/pi)t_range)^2 * K * (-1+1/ cos((theta-theta0)/((2/pi)t_range))) # """) sys.stdout.write('# theta0 = ' + str((pi/180.0)*theta0) + ' in radians (' + str(theta0) + ' in degrees)\n' + '# t_range = ' + str((pi/180.0)*theta_range) + ' in radians (' + str(theta_range) + ' in degrees)\n'+ '# K = ' + str(K) + ' (in energy/radian*2)\n' '#\n' '# Table format:\n' '#\n' '# i theta_i U(theta_i) -dU/dtheta|theta_i (in degrees)\n' '\n' + LABEL + '\n' 'N '+str(N)+' '+OTHER_PARAM+'\n' '\n') for i in range(0,N): theta = theta_min + i*(theta_max - theta_min)/(N-1) if theta < theta_restrict_min: f = F_restrict_min*180/pi u = U(theta_restrict_min, theta0, K, theta_range) - \ (theta-theta_restrict_min)*f*pi/180 elif theta > theta_restrict_max: f = F_restrict_max*180/pi u = U(theta_restrict_max, theta0, K, theta_range) - \ (theta-theta_restrict_max)*f*pi/180 else: u = U(theta, theta0, K, theta_range) f = F(theta, theta0, K, theta_range) sys.stdout.write(str(i+1)+' '+str(theta)+' '+str(u)+' '+str(f*pi/180)+'\n') dna_forcefield.lt000066400000000000000000000274141505070741300502540ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/twist_motor_supercoiling/moltemplate_files DNAForceField { write_once("Data Masses") { @atom:C1 506.6059 @atom:C2 506.6059 @atom:R 506.6059 } # Why? Molecular motion at small length scales is Brownian (not ballistic). # Consequently, particle masses do not matter. We can choose the # them to be anything we like as long as the physical processes we are # interested in occur at zoomed-out timescales where the motion of each # particle appears random (diffusive, brownian). For convenience # all masses are chosen to insure that a timestep (Δt) of 1.0 is numerically # stable. This makes it much easier to combine radically different kinds # of coarse-grained molecules together in the same simulation later on. # For numerical stability, all oscillations in the simulation should not # occur faster than once every 20 timesteps. Let's define Nperiod=20. # The mass, m, is determined by assuming that the timestep width, Δt=1, and # sqrt(k_max/m) = 2π/(Nperiod*Δt) and solving for m # --> m = k_max * ((Nperiod*Δt)/(2*pi))**2 # (For harmonic forces, k is the largest spring constant. More generally # k_max should be an upper bound for the second derivative of the energy with # respect to position, d^2U(r)/dr^2, which is accessible at this temperature. # This depends on the force-field you are using and the temperature. # In this case: I set k_max ≈ 50 kcal/mol / nm^2 (when temperature≈300K). # AT HIGH TEMPERATURES AND PRESSURES, WE MIGHT NEED TO INCREASE k_max AND m. # Note: All masses are in units of Δt^2*(energy_units)/(distance_units^2) # Ubond(r) = k*(r-r0)^2 # Define properties of the backbone and sidechain bonds write_once("In Settings") { bond_coeff @bond:Backbone harmonic 25.0 6.972 bond_coeff @bond:Sidechain harmonic 25.0 6.972 } # Rules for determining 3 and 4-body bonded interactions by type # 3-body interactions in this example are listed by atomType and bondType # The atomIDs involved are determined automatically. The forumula used is: # # Uangle(theta) = K*(theta-theta0)^2 # (k in energy/rad^2, theta0 in degrees) # # The corresponding command is: # # angle_coeff angleType anglestylename K theta0 write_once("In Settings") { # The next two angle constraints are unrelated to persistence length angle_coeff @angle:CCCstiff harmonic 200.0 180.0 # = 180-alpha angle_coeff @angle:RCC harmonic 200.0 90.0 # = gamma # @angle:CCCbendy defines the persistence length of the polymer # persistence_length = k_angle * B / (kB*T) (B=length of monomer,T=temp) # k_angle = persistence_length*kB*T / B, # K_angle = k_angle/2 (LAMMPS uses K_angle, not k_angle) # B = 42 DNA base pairs = 42*0.332nm = 13.944nm, then # K_angle = k_angle/2 = (1/2)*50*(0.001987207*300.0)/B = 1.06885 # which corresponds to a persistence length of 50.0 (in monomers) # The real persistence # If 1 monomer <==> 12bp <==> 4nm, use this: #angle_coeff @angle:CCCbendy harmonic 1.06885 180.0 # To prevent numeric explosions for large angles (approaching 180 deg) # we need to add some additional constraints. # This means the mechanical properties of the polymer at short length # scales are no longer accurate. (For coarse-grained models, this is # okay.) We do this using a non quadratic function, stored in a table, # and then run simulations to measure the resulting persistence length. angle_coeff @angle:CCCbendy table table_angle.dat CCC } # angle-type atomType1 atomType2 atomType3 write_once("Data Angles By Type") { @angle:CCCstiff @atom:C1* @atom:C2 @atom:C1* @bond:Backbone @bond:Backbone @angle:CCCbendy @atom:C2 @atom:C1* @atom:C2 @bond:Backbone @bond:Backbone @angle:RCC @atom:R @atom:C2 @atom:C1* @bond:Sidechain @bond:Backbone } # 4-body interactions in this example are listed by atomType and bondType # The atomIDs involved are determined automatically. The forumula used is: # # Udihedral(phi) = k * (1 + cos(n*phi - d)) # # If n=1, and if k < 0, then the minima is at d # # The "d" parameter is in degrees, "k" is in (kcal/mol)(radians^-2) # # ... ~= -k * (1/2)*(n*phi - d)^2 + higher-order-terms... # # = As before, we can estimate |k| from statistics using: # |k|≈kB*T/δ^2 (δ=standard deviation in radians) # |k|≈kB*T/(δ*pi/180)^2 (δ=standard deviation in degrees) # ...noting that "k" must be negative for the minima to # be located at angle "d" # # # The corresponding command is # dihedral_coeff dihedralType dihedralstylename K n d w # "w" is a parameter which is only relevant if you are running an all- # atom force-field using the CHARMM force-field. Otherwise set it to 0. # http://lammps.sandia.gov/doc/dihedral_charmm.html write_once("In Settings") { # If the torsional persistence length L_t = 111.0 # (...as measured from simulations using parameters determined by # conformational fluctuations in DNA structures found in the PDB database) # ...AND 1 monomer <==> 42bp (0.34nm per bp) then the "k" value should be # k = (L_t/(42*0.34))*kB*T # = 4.634033 #dihedral_coeff @dihedral:Backbone charmm 4.634033 1 180 0.0 # # COMMENTING OUT (because at 180 degrees, the barrier is too low) # (it can easilly spin 360 deg at normal temperatures) # (we need a way to prevent this, perhaps using "fix twist") # (or "dihedral_style table") dihedral_coeff @dihedral:Backbone table table_dihedral.dat RCCR } # dihedral-type atomType1 atomType2 atomType3 atomType4 bondType1 BondType2 BondType3 write_once("Data Dihedrals By Type") { @dihedral:Backbone @atom:R @atom:C2 @atom:C1 @atom:R @bond:Sidechain @bond:Backbone @bond:Sidechain } write_once("In Settings") { # Using large size coarse grained particles with large spacing creates # several different kinds of artifacts. If hard-sphere-like Lennard-Jones # repulsion is used, then chains will have a rough, lumpy shape. # To make the chain as smooth as possible (without increasing the # number of particles), use a Gaussian repulsive potential # U(r)=-A*exp(-r^2/2σ^2)whose width (σ) equals half the separation between # particles on the backbone of the polymer chain. LAMMPS uses this formula: # U(r) = -A*exp(-B*r^2), where B=1/(2σ^2) # If σ = (1/2) space between backbone particles = # = (1/2)*(1/2)*42bp*(0.332nm/bp) # = 3.486 # --> B = 0.041144827 # The height of the Gaussian (A) is proportional to the energetic barrier # for 2 chains crossing. (Taking into account the multiple particles that # make up the chain, the energy barrier for two perpendicular chains to # cross each other is approximately 1.58*A for this choice of σ.) # Comment regarding choice of mass: # For reasonable A values, Gaussians are much smoother than LJ potentials, # so you can get away with using smaller mass values for Gaussian U(r). # For determining the mass, the maximum second derivative of U(r) is needed. # k_max >= d^U/dr^2 = A*(1/σ**2)*(r**2/σ**2-1)*exp(-r**2/(2*σ**2)) # Ignoring the peak at r=0, the maximum 2nd deriv occurs at r = σ * sqrt(3) # --> d^U/dr^2 ≈ 1.17482 (if A = 32.00) # which is << k from the bonded interactions (so ignore d^U/dr^2) # # AtomI AtomJ pair_style A B r_cutoff pair_coeff @atom:C* @atom:C* gauss -32.0 0.041144827 10.458 # https://lammps.sandia.gov/doc/pair_gauss.html # (note: C* is equivalent to both C1 and C2, in this example) # Turn off interactions between R and all other particles (*) pair_coeff @atom:R @atom:* gauss -0.0 0.041144827 10.458 # ---- OLD METHOD (does not work well for beads larger than Debye length)--- # Repulsion between the DNA is dominated by electrostatics. # Each base-pair has a net charge of -2e (-e per nucleic acid) due # to the phosphate in the backbone. There's a nice picture here: #http://www.mit.edu/~kardar/teaching/projects/dna_packing_website/electro.html ## I use pair_style table to implement a yukawa potential (GPU accelerated). # pair_coeff @atom:C* @atom:C* table table_dna_U0=inf.dat DNA_U0=inf # ## Note: In some cases, later on we might use neigh_modify exclude ## to turn off interactions between @atom:C2 and other particles. ## Definitely turn off interactions between @atom:R and all other particles # pair_coeff @atom:R @atom:* table table_dna_U0=0.dat DNA_U0=0 # ## ALTERNATIVE APPROACH #1: Use LAMMPS' pair_style yukawa (low resolution) ## Each monomer represents 42 base pairs ## However there are two particles per monomer along the backbone ## ("C1" and "C2"), each of which has charge zi=zj=-42 (in units of e). ## ## i j ke*zi*zj/eps_r cutoff ##pair_coeff @atom:C* @atom:C* yukawa 732.20049 12.01 ##pair_coeff @atom:R @atom:* yukawa 0.000 12.01 ## ## where ke = 8.9875517873681764e09 J*m*C^-2 = 1/4*pi*eps_0 ## and qi = qj = -e = -1.6021766208e-19 C ## and 1 J = (1/4184)*1kcal ("thermochemical calorie") ## 1 kcal = 6.0221409e+23 kcal/mole ## 1 J = 1.4393262e+20 kcal/mole ## and eps_r ~= is the relative dielectric permitivity = 80.0 for water ## and 1 m = 1.0e9 nm ## In units of (kcal/mole)*nm*e^-2 ## ke=8.9875517873681764e09*(6.0221409e+23/4184)*1e09*(1.6021766208e-19**2) ## = 33.2063715 and ## ke/eps_r = 0.415079644208 ## (Double check: I should get something like 0.71*kB*T, since ## kB*T=0.001987207*300kcal/mole, and 0.71 is the Bjerrum length in water) ##https://en.wikipedia.org/wiki/Coulomb's_law ## ## ALTERNATIVE APPROACH #2: Use LAMMPS' pair_style lj/cut/coul/debye ## (This works too, but it includes LJ interactions which we don't need.) # --------- OLD METHOD (does not work well for large beads) --------- } write_once("In Settings") { # Define the group of particles consisting of DNA group gDNA type @atom:C1 @atom:C2 @atom:R # To speed up the simulation, disable non-bonded interactions between the # "phantom" particles which were only added to provide torsion angle forces) group gPhantom type @atom:R neigh_modify exclude group gPhantom all check no } # -------------------------------------------------------------------- # # At some point we need to specify which force-field styles we want. # LAMMPS also allows you to customize the kinds of properties you want each # atom to have (the "atom_style"), such as charge, molecule-id, dipole etc. # I typically specify this here. Doing it this way means that all systems # built from "Monomers" (which import "monomer.lt") share these atom-styles # and force-field styles by default. You can override these settings later. write_once("In Init") { # Default styles for polymers built using "monomer.lt" units lj atom_style full bond_style hybrid harmonic #angle_style hybrid harmonic angle_style hybrid harmonic table linear 181 #dihedral_style hybrid charmm dihedral_style hybrid table linear 360 pair_style hybrid gauss 10.458 #pair_style hybrid table linear 64 ##pair_style hybrid yukawa 1.0 8.1 # Debye-length ~1.0nm #pair_modify mix arithmetic special_bonds lj 0.0 0.0 0.0 } } # DNAforcefield dna_monomer.lt000066400000000000000000000033531505070741300476220ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/twist_motor_supercoiling/moltemplate_files# This file contains the definition of a molecule named "Monomer". # Monomers are simply "L" shaped molecules consiting of 3 particles: # # # @R # | # -@C1--@C2- # # # Eventually we will link multiple monomers together to form a # ladder-shaped polymer: # # # @R @R @R @R # ... | | | | ... # -@C1--@C2--@C1--@C2--@C1--@C2--@C1--@C2-- # # # # # This polymer model is almost identical to the model used by # Benedetti, F. Dorier J., Burnier, Y., and Stasiak, A. # Nucl. Acid. Res. (2014), 42(5):2848-2855 # Although I use different atom names and angle names, # each atom and each angle has a comment to the far right # with the atom numbers used in that paper, and # defining the angle in terms of the angles used in that paper. import "dna_forcefield.lt" DNAMonomer inherits DNAForceField { write("Data Atoms") { $atom:c1 $mol:... @atom:C1 0.000 0.00000 0.00000 0.00000 $atom:c2 $mol:... @atom:C2 0.000 7.00000 0.00000 0.00000 $atom:r $mol:... @atom:R 0.000 7.00000 7.00000 0.00000 } # 2-body bonded interactions: write("Data Bonds") { $bond:backbone @bond:Backbone $atom:c1 $atom:c2 $bond:sidechain @bond:Sidechain $atom:c2 $atom:r } # Optional: Create a file containing visualzation preferences (for VMD) write_once("vmd_commands.tcl") { set sel [atomselect top "type @{atom:C1}"] \$sel set radius 0.8 \$sel set name P set sel [atomselect top "type @{atom:C2}"] \$sel set radius 0.8 \$sel set name P set sel [atomselect top "type @{atom:R}"] \$sel set radius 0.7 \$sel set name R } } # DNAmonomer dna_twist_motor.lt000066400000000000000000000050171505070741300505370ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/twist_motor_supercoiling/moltemplate_files# Define extra features that we need to add to the "DNAForceField" object # which will enable us to add motors that twist the polymer. # In particular, this file defines "@dihedral:Disable" and "@atom:C1motor". DNAForceField { #<-- augment the contents of the "DNAForceField" object # Wherever there is a twist-motor, turn off the normal dihedral interactions # so that they don't intefere with this motor (added later using fix twist) # Here we provide a dihedral interaction with the forces set to 0. write_once("In Settings") { dihedral_coeff @dihedral:Disable table table_dihedral.dat ZEROS } # OPTIONAL: Create a new type of particle (@atom:C1motor) # This particle is useful during visualization of the polymer # (You can change the types of the atoms in the motor to this type. # Then, if you display this type of particle with a different # color, you can see where the twist motors were added.) # # Define the mass of "@atom:C1motor" write_once("Data Masses") { @atom:C1motor 506.6059 @atom:Rmotor 506.6059 } # note to self: remember to update this if you modify "dna_forcefield.lt" # For nonbonded forces, this particle should behave exactly like the C1 atom. # "@atom:C1motor" should have the same mass and pair interactions as C1. # If, later on, modifications are made to C1 in "dna_forcefield.lt", then # hopefully I will remember to copy them here as well. (I might forget.) # Define the nonbonded interactions of "@atom:C1motor" write_once("In Settings") { # AtomI AtomJ pair_style A B r_cutoff pair_coeff @atom:C1motor @atom:C* gauss -32.0 0.0102862067 17.43 pair_coeff @atom:Rmotor @atom:* gauss 0.0 0.0102862067 17.43 # https://lammps.sandia.gov/doc/pair_gauss.html # ---- OLD METHOD (does not work well for beads larger than Debye length)--- ## Interaction between C1motor particles and between C1 and C2 is the same. #pair_coeff @atom:C1motor @atom:C* table table_dna_U0=inf.dat DNA_U0=inf #pair_coeff @atom:Rmotor @atom:* table table_dna_U0=0.dat DNA_U0=0 # ## Alternate method of specifying nonbonded forces using pair_style yukawa: ##pair_coeff @atom:C1motor @atom:C1motor yukawa 732.20049 8.01 # ---- OLD METHOD (does not work well for beads larger than Debye length)--- ## Add @atom:C1motor to group gDNA #group gDNA type @atom:C1motor group gDNA type @atom:C1 @atom:C2 @atom:R @atom:C1motor @atom:Rmotor } } mod_locations.txt000066400000000000000000000000031505070741300503430ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/twist_motor_supercoiling/moltemplate_files16 system.lt000066400000000000000000000014451505070741300466500ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/twist_motor_supercoiling/moltemplate_filesimport "dna_polymer.lt" # <--Defines the polymer model we are using # -- PLEASE IGNORE -- # -- no longer needed (only useful when particles are smaller than Debye length) #import "dna_forcefield_nb.lt" # <--Defines tabular pair interactions for DNA #import "optional_nonbonded.lt" # <--Defines extra pair interactions needed # # to allow the chain to pass through itself # ------------------- # Now create an instance of the polymer using the "new" command: dna_polymer = new DNAPolymer # What kind of boundary conditions are we using? write_once("In Init") { boundary p p p # <-- periodicity in x y z directions } # "p" stands for "periodic" # "f" stands for "fixed" (non-periodic) # "s" stands for "shrink-wrapped" (non-periodic) run.in000066400000000000000000000050341505070741300424100ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/twist_motor_supercoiling# PREREQUISITES: # # 1) You must copy the "fix_twist.cpp" and "fix_twist.h" files into # LAMMPS' src/ subdirectory and recompile LAMMPS. # # 2) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # # 3) You must minimize the system first by running LAMMPS using the # "run.in.min" input script file. (Example "lmp_ubuntu -i run.in.min") # # -- Init Section -- # The forces between DNA strands depend on the salt concentration, # so we must specify the salt concentration beforehand. # We do this indirectly by specifying the Debye length. Do this now. variable debye_length equal 1.0 # Now specify the force field styles and atom styles: include "system.in.init" # -- Atom Definition Section -- # atom geometry and topology: #read_data "system.data" #<-- this also works read_data "system_after_min.data" # -- Settings Section -- # force field parameters: include "system.in.settings" include "system.in.types" # load the twist motor settings (this will exert a constant torque) include "fix_twist.in" # Note: To force twisting to occur at a constant rate, use this file instead: # include "fix_twist_constant_rate.in" # -- Run Section -- timestep 1.0 # By definition. Masses should be adjusted accordingly. dump 1 all custom 200 traj.lammpstrj id mol type x y z ix iy iz # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # kB*T = 0.001987207*300 kcal/mole = 0.5961621 # kB*Tstart kB*Tstop tdamp randomseed # commenting out: #fix fxlan all langevin 0.5961621 0.596162 2000.0 123456 # for this demonstration, turn off the thermostat (makes prettier movies) fix fxlan all langevin 0.0 0.0 4000.0 123456 fix fxnve all nve # To make visualization easier, keep the average position centered at 0,0,0. # (This will prevent the polymer from drifting away.) fix fxcen all recenter 0.0 0.0 0.0 # Make sure the particles remain allocated evenly over the processors. # (roughly the same number of particles assigned to ever processor) fix fxbal all balance 50000 1.03 shift xyz 20 1.03 thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 100 # time interval for printing out "thermo" data thermo_modify norm yes #(optional, makes energy numbers easier to understand) run 200000 write_data system_after_equilibration.data run.in.min000066400000000000000000000040251505070741300431710ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_only/twistable_Kratky-Porod/42bp_3particles/twist_motor_supercoiling# PREREQUISITES: # # 1) You must copy the "fix_twist.cpp" and "fix_twist.h" files into # LAMMPS' src/ subdirectory and recompile LAMMPS. # # 2) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # # ------------------------------- Initialization Section -------------------- # The forces between DNA strands depend on the salt concentration, # so we must specify the salt concentration beforehand. # We do this indirectly by specifying the Debye length. Do this now. variable debye_length equal 1.0 # Now specify the force field styles and atom styles: include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # atom geometry and topology: read_data "system.data" # ------------------------------- Settings Section -------------------------- # force field parameters: include "system.in.settings" include "system.in.types" include "fix_twist.in" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- # Note: The minimization step is not necessary in this example. However # in general, it's always a good idea to minimize the system beforehand. thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 5 dump 1 all custom 10000 traj_min.lammpstrj id mol type x y z ix iy iz min_style cg min_modify dmax 0.05 # To make visualization easier, keep the average position centered at 0,0,0. # (This will prevent the polymer from drifting away.) fix fxcen all recenter 0.0 0.0 0.0 # Make sure the particles remain allocated evenly over the processors. # (roughly the same number of particles assigned to ever processor) fix fxbal all balance 500 1.03 shift xyz 20 1.03 # Now minimize the system minimize 1.0e-7 1.0e-9 200000 500000 # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. 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This is based on the corresponding LAMMPS example located in this subdirectory: examples/USER/cgdna/examples/oxDNA2/duplex1/ ...which is distributed with LAMMPS. (The conversion into MOLTEMPLATE format was done automatically using the "ltemplify.py" file converter.) WARNING: As of 2020-11-20, this example has not been tested or optimized. You should probably alter with the timestep, and langevin-settings to improve the simulation efficiency. ---- Note: If you get an error message (eg "Unknown pairstyle", "Unknown atom style") then you need to download the LAMMPS source code from git and compile LAMMPS with the following packages enabled: USER-CGDNA ASPHERE See: https://docs.lammps.org/Build_package.html https://docs.lammps.org/Build_cmake.html (or https://docs.lammps.org/Build_make.html) ---- Instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. step 1) README_setup.sh step2) README_run.sh README_run.sh000077500000000000000000000017041505070741300344620ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_simple_duplex# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.nvt # Run a simulation at constant volume #or lmp_mpi -i run.in.npt # Run a simulation at constant pressure # (Note: Constant pressure conditions have not been # well tested. The "run.in.npt" script may fail.) # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.nvt #or #mpirun -np 4 lmp_mpi -i run.in.npt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000014521505070741300350160ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_simple_duplex# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt -atomstyle "hybrid bond ellipsoid" # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize_OVITO.txt000066400000000000000000000042111505070741300370470ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_simple_duplexYou can visualize the trajectory (dump file) with the program OVITO (www.ovito.org). You will have to define few parameters, though. UNFORTUNATELY, OVITO DOES A POOR JOB OF VISUALIZING OxDNA2 POLYMERS BY DEFAULT. (I haven't yet figured out any other way to visualize them. Unfortunately the aspherical parameters that are used in the OxDNA2 force field do not work well for visualization. Feel free to suggest better methods or scripts and I will post them.) Invoke ovito using: ovito traj.lammpstrj On the right panel of ovito, under the section "LAMMPS dump" click on "File contains a time series" to display the entire trajectory. Then click the button "Edit column mapping" and enter the fields as specified in the png file located here: https://github.com/jewettaij/moltemplate/blob/master/examples/coarse_grained/MOLC/README_visualization_OVITO_settings.png (However, in this particular example, the "Orientation" columns are named "c_quat" instead of "c_q". As before, they are ordered: W, X, Y, Z.) Note: The polymer will not appear as it does in the oxDNA litterature. Instead each nucleic acid will appear as a single ellipsoid. Why: In the LAMMPS implementation of oxDNA, quaternions are used to keep track of the orientation of each nucleic acid so that LAMMPS can internally determine the positions of multiple internal particles located within each nucleic acid. If my understanding is correct, then these particles are held rigid relative to each other during the simulation. In order to associate quaternions with each nucleic acid, the LAMMPS data file which describes the position of the nucleic acids in the polymer represents each nucleic acid as a single ellipsoidal shaped particle. (That's why it uses "atom_style hybrid bond ellipsoid"). Internally however, LAMMPS will behave as if there are multiple particles per nucleic acid and calculate the forces and torques on it accordingly. OVITO knows nothing about these internal particles, and will simply show the nucleic acid as an ellipsoid whose orientation reflects the orientation of that nucleic acid. moltemplate_files/000077500000000000000000000000001505070741300360055ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_simple_duplexoxdna2.lt000066400000000000000000000235441505070741300375510ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_simple_duplex/moltemplate_files# This file contains force field parameters and style settings for the oxDNA2 # DNA model. It also contains definitions of monomers (A,C,G,T) as well as # (AT, TA, CG, GC) to make it easier to build long DNA polymers using # moltemplate.sh (along with tools like genpoly_lt.py). # # WARNING: You must define the "Toxdna" variable in your LAMMPS input script # before you run LAMMPS on an input script created by moltemplate.sh # # Toxdna denotes the temperature (in oxDNA units, where 0.1 = 300 K) # # See the "run.in" file for an example of how this is done. OXDNA2 { # Somewhere we must indicate the LAMMPS force field styles # needed for this kind of coarse-grained model. Do that here. # (If additional types of molecules need to be added, these # settings can be overridden later, eg. in the "system.lt" file.) write_once("In Init") { atom_style hybrid bond ellipsoid units lj bond_style oxdna2/fene pair_style hybrid/overlay oxdna2/excv & oxdna2/stk & oxdna2/hbond & oxdna2/xstk & oxdna2/coaxstk & oxdna2/dh special_bonds lj 0 1 1 newton off } write_once("Data Masses") { @atom:A 3.1575 @atom:C 3.1575 @atom:G 3.1575 @atom:T 3.1575 } write_once("In Settings") { bond_coeff @bond:Backbone 2.0 0.25 0.7564 } write_once("In Settings") { pair_coeff @atom:* @atom:* oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 pair_coeff @atom:* @atom:* oxdna2/stk seqav \${Toxdna\} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff @atom:* @atom:* oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff @atom:A @atom:T oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff @atom:C @atom:G oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff @atom:* @atom:* oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff @atom:* @atom:* oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff @atom:* @atom:* oxdna2/dh \${Toxdna\} 1.0 0.815 } write_once("In Settings") { # create the "gOXDNA2" group consisting of all atoms in DNA. # We can use this group later to perform calculations # restricted to this group of atoms. This might be useful # if you have molecules in the simulation other than DNA. group gOXDNA2 type @atom:A @atom:C @atom:G @atom:T } # (Note: This is safe to use when other molecule types are present. # because @atom:* wildcards will not match atoms outside of OXDNA2.) } # OXDNA2 # Optional: # # In order to build a long polymer in moltemplate, you typically # would define an object for each monomer. Later you can make # multiple copies of them and bond them together. (See chapter 6 # of the moltemplate manual. This is what "genpoly_lt.py" does.) # In this case, we must define objects for "A", "C", "G", "T". # (Each consisting of only one "atom", in this case. This is. # unusual. Moltemplate objects typically contain multiple atoms.) # # To avoid polluting the global namespace (with "A", "C", "G", "T"...) # I encapsulate these monomer objects within "OXDNA2_MONOMERS" OXDNA2_MONOMERS { A inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:A 0.000000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.17398450314 1.0 0.0 0.0 0.0 } } C inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:C 0.000000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.17398450314 1.0 0.0 0.0 0.0 } } G inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:G 0.000000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.17398450314 1.0 0.0 0.0 0.0 } } T inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:G 0.000000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.17398450314 1.0 0.0 0.0 0.0 } } # We can also construct "monomers" consisting of base pairs convenient # for building double-stranded DNA. (Moltemplate does not care if the # atoms in each "monomer" object are covalently bonded to eachother.) # These monomers are named "AT", "TA", "CG", "GC". # Suppose you build a polymer using this sequence of commands # monomers[0] = new AT # monomers[1] = new AT.rot(34.3,0,0,1).move(0,0,0.332) # monomers[2] = new CG.rot(68.6,0,0,1).move(0,0,0.664) # monomers[3] = new CG.rot(102.9,0,0,1).move(0,0,0.996) # monomers[4] = new TA.rot(137.2,0,0,1).move(0,0,1.328) # Then the "f" strand ("f"<->"forward strand") will have this sequence: AACCT # and the "r" strand ("r"<->"reverse strand") will have this sequence: TTGGA # # Note: The "genpoly_lt.py" program can generate long lists of "new" commands # automatically using any sequence and a geometric curve you provide. # (It can also add bonds linking the backbone atoms together.) # Note: When double-stranded DNA polymers are built this way, each # strand will have the same LAMMPS molecule-ID. ("$mol:...") # For most users this is not an issue, since molecule-IDs are # typically only used for visualization and post-processing. # If you want the two strands to have different molecule-IDs, # then you will build the two polymers independently and make # sure they wrap around each other in a realistic way. # (This is not difficult. Moltemplate includes examples of # double-stranded DNA built this way as well.) AT inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:A -0.600000 0.000000 0.000000 $mol:... 1 1 $atom:r @atom:T 0.600000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.173984503145 1.0 0.0 0.0 0.0 $atom:r 1.17398450314 1.17398450314 1.173984503145 0.0 0.0 1.0 0.0 } } TA inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:T -0.600000 0.000000 0.000000 $mol:... 1 1 $atom:r @atom:A 0.600000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.173984503145 1.0 0.0 0.0 0.0 $atom:r 1.17398450314 1.17398450314 1.173984503145 0.0 0.0 1.0 0.0 } } CG inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:C -0.600000 0.000000 0.000000 $mol:... 1 1 $atom:r @atom:G 0.600000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.173984503145 1.0 0.0 0.0 0.0 $atom:r 1.17398450314 1.17398450314 1.173984503145 0.0 0.0 1.0 0.0 } } GC inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:G -0.600000 0.000000 0.000000 $mol:... 1 1 $atom:r @atom:C 0.600000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.173984503145 1.0 0.0 0.0 0.0 $atom:r 1.17398450314 1.17398450314 1.173984503145 0.0 0.0 1.0 0.0 } } } #OXDNA2_MONOMERS write_once("log.cite.oxdna2") { Please cite the following papers: - "Coarse-grained simulation of DNA using LAMMPS", O. Henrich, Y.A.F. Gutiérrez , T. Curk, T.E. Ouldridge, Eur. Phys. J. E 41, 57 (2018), https://doi.org/10.1140/epje/i2018-11669-8 - "Introducing improved structural properties and salt dependence into a coarse-grained model of DNA", B.E.K. Snodin, F. Randisi, M. Mosayebi, P. Šulc, J.S. Schreck, F. Romano, T.E. Ouldridge, R. Tsukanov, E. Nir, Ard A. Louis, and J.P.K. Doye, J. Chem. Phys. 142, 234901 (2015) https://doi.org/10.1063/1.4921957 If you are curious, here is a link to the original OxDNA paper. (It is not necessary to cite this paper because this example uses OxDNA2.) - "Structural, mechanical, and thermodynamic properties of a coarse-grained DNA model", T.E. Ouldridge, A.A. Louis, and J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011) https://doi.org/10.1063/1.3552946 } polymer.lt000066400000000000000000000147571505070741300400530ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_simple_duplex/moltemplate_filesimport "oxdna2.lt" # <-- defines "OXDNA2", "AT", "CG", "GC", "TA" using namespace OXDNA2_MONOMERS #<-makes it easier to access "A", "C", "G", "T" # NOTE: You can generate files like this automatically for almost any polymer. # using the "genpoly_lt.py" python script (which is included with moltemplate). # https://github.com/jewettaij/moltemplate/blob/master/doc/doc_genpoly_lt.md # These links may also may be useful: # https://github.com/jewettaij/moltemplate/tree/master/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA # https://github.com/jewettaij/moltemplate/blob/master/doc/doc_interpolate_curve.md # https://github.com/jewettaij/moltemplate/blob/master/doc/doc_genpoly_modify_lt.md # Instead, in this example, we define the polymer ("Polymer21") manually. # (This object is a double-stranded DNA and which is 21 base pairs long.) # Once defined, we can make copies of it later. Polymer21 inherits OXDNA2 { # Optional: Use "create_var{ $mol }" to insure that all of the atoms in this # polymer share the same molecule-IDs. # My apologies. I realize this detail is confusing. Most uers don't care # about the molecule-ID numbers and can safely comment out this next line.) create_var{ $mol } # Now create an array of 21 base-pair "monomers", and specify their # location and orientation # Each successive "monomer" will be shifted (in the +Z # direction) by 0.332, and rotated by 34.3 degrees around Z. monomers[0] = new AT monomers[1] = new CG.rot(34.3,0,0,1).move(0,0,0.332) monomers[2] = new GC.rot(68.6,0,0,1).move(0,0,0.664) monomers[3] = new TA.rot(102.9,0,0,1).move(0,0,0.996) monomers[4] = new AT.rot(137.2,0,0,1).move(0,0,1.328) monomers[5] = new CG.rot(171.5,0,0,1).move(0,0,1.66) monomers[6] = new GC.rot(205.8,0,0,1).move(0,0,1.992) monomers[7] = new TA.rot(240.1,0,0,1).move(0,0,2.324) monomers[8] = new AT.rot(274.4,0,0,1).move(0,0,2.656) monomers[9] = new CG.rot(308.7,0,0,1).move(0,0,2.988) monomers[10] = new GC.rot(343.0,0,0,1).move(0,0,3.320) monomers[11] = new TA.rot(377.3,0,0,1).move(0,0,3.652) monomers[12] = new AT.rot(411.6,0,0,1).move(0,0,3.984) monomers[13] = new CG.rot(445.9,0,0,1).move(0,0,4.316) monomers[14] = new GC.rot(480.2,0,0,1).move(0,0,4.648) monomers[15] = new TA.rot(514.5,0,0,1).move(0,0,4.98) monomers[16] = new AT.rot(548.8,0,0,1).move(0,0,5.312) monomers[17] = new CG.rot(583.1,0,0,1).move(0,0,5.644) monomers[18] = new GC.rot(617.4,0,0,1).move(0,0,5.976) monomers[19] = new TA.rot(651.7,0,0,1).move(0,0,6.308) monomers[20] = new AT.rot(686.0,0,0,1).move(0,0,6.640) # Note: In this case, each "Polymer" object actually contains two strands # of DNA (denoted "f"<-->forward and "r"<-->reverse). # The forward strand has sequence: ACGTACGTACGTACGTACGTA # The reverse strand has sequence: TACGTACGTACGTACGTACGT # (Keep in mind that the reverse strand is runs in the opposite direction.) # There is also a version of this example where two different "Polymer" # objects are generated (wrapped around each other). Both behave # the same way. You can generate polymers like this automatically using # the "genpoly_lt.py" python script (which is included with moltemplate). # optional: shift all of the monomers in the -Z direction # (so that the resulting polymer is centered at 0,0,0) monomers[*].move(0,0,-3.332) # ----- IMPORTANT: ----- # Now add bonds between successive basepair "monomers". # Each "monomer" contains 2 particles, each representing a nucleotide. # The two nucleotides correspond to the base pair # There are two bonds per monomer, one connects particles in the # forward strand, the other connects particles in the reverse strand. # BondID, BondType, AtomID1, AtomID2 write("Data Bonds") { $bond:b1 @bond:Backbone $atom:monomers[0]/f $atom:monomers[1]/f $bond:b2 @bond:Backbone $atom:monomers[0]/r $atom:monomers[1]/r $bond:b3 @bond:Backbone $atom:monomers[1]/f $atom:monomers[2]/f $bond:b4 @bond:Backbone $atom:monomers[1]/r $atom:monomers[2]/r $bond:b5 @bond:Backbone $atom:monomers[2]/f $atom:monomers[3]/f $bond:b6 @bond:Backbone $atom:monomers[2]/r $atom:monomers[3]/r $bond:b7 @bond:Backbone $atom:monomers[3]/f $atom:monomers[4]/f $bond:b8 @bond:Backbone $atom:monomers[3]/r $atom:monomers[4]/r $bond:b9 @bond:Backbone $atom:monomers[4]/f $atom:monomers[5]/f $bond:b10 @bond:Backbone $atom:monomers[4]/r $atom:monomers[5]/r $bond:b11 @bond:Backbone $atom:monomers[5]/f $atom:monomers[6]/f $bond:b12 @bond:Backbone $atom:monomers[5]/r $atom:monomers[6]/r $bond:b13 @bond:Backbone $atom:monomers[6]/f $atom:monomers[7]/f $bond:b14 @bond:Backbone $atom:monomers[6]/r $atom:monomers[7]/r $bond:b15 @bond:Backbone $atom:monomers[7]/f $atom:monomers[8]/f $bond:b16 @bond:Backbone $atom:monomers[7]/r $atom:monomers[8]/r $bond:b17 @bond:Backbone $atom:monomers[8]/f $atom:monomers[9]/f $bond:b18 @bond:Backbone $atom:monomers[8]/r $atom:monomers[9]/r $bond:b19 @bond:Backbone $atom:monomers[9]/f $atom:monomers[10]/f $bond:b20 @bond:Backbone $atom:monomers[9]/r $atom:monomers[10]/r $bond:b21 @bond:Backbone $atom:monomers[10]/f $atom:monomers[11]/f $bond:b22 @bond:Backbone $atom:monomers[10]/r $atom:monomers[11]/r $bond:b23 @bond:Backbone $atom:monomers[11]/f $atom:monomers[12]/f $bond:b24 @bond:Backbone $atom:monomers[11]/r $atom:monomers[12]/r $bond:b25 @bond:Backbone $atom:monomers[12]/f $atom:monomers[13]/f $bond:b26 @bond:Backbone $atom:monomers[12]/r $atom:monomers[13]/r $bond:b27 @bond:Backbone $atom:monomers[13]/f $atom:monomers[14]/f $bond:b28 @bond:Backbone $atom:monomers[13]/r $atom:monomers[14]/r $bond:b29 @bond:Backbone $atom:monomers[14]/f $atom:monomers[15]/f $bond:b30 @bond:Backbone $atom:monomers[14]/r $atom:monomers[15]/r $bond:b31 @bond:Backbone $atom:monomers[15]/f $atom:monomers[16]/f $bond:b32 @bond:Backbone $atom:monomers[15]/r $atom:monomers[16]/r $bond:b33 @bond:Backbone $atom:monomers[16]/f $atom:monomers[17]/f $bond:b34 @bond:Backbone $atom:monomers[16]/r $atom:monomers[17]/r $bond:b35 @bond:Backbone $atom:monomers[17]/f $atom:monomers[18]/f $bond:b36 @bond:Backbone $atom:monomers[17]/r $atom:monomers[18]/r $bond:b37 @bond:Backbone $atom:monomers[18]/f $atom:monomers[19]/f $bond:b38 @bond:Backbone $atom:monomers[18]/r $atom:monomers[19]/r $bond:b39 @bond:Backbone $atom:monomers[19]/f $atom:monomers[20]/f $bond:b40 @bond:Backbone $atom:monomers[19]/r $atom:monomers[20]/r } } # Polymer21 system.lt000066400000000000000000000003241505070741300376710ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_simple_duplex/moltemplate_filesimport "polymer.lt" # <-- defines "Polymer21" polymer = new Polymer21 # At some point we must indicate the write_once("Data Boundary") { -10.0 10.0 xlo xhi -10.0 10.0 ylo yhi -10.0 10.0 zlo zhi } run.in000066400000000000000000000045121505070741300334360ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_simple_duplex# PREREQUISITES: # # You must use moltemplate.sh (& packmol?) to create 3 files: # system.data system.in.init system.in.settings # # See "README_setup.sh" for instructions how to use moltemplate.sh # Note: This input script file only covers equilibration of the system. # # ------------------------------- Initialization Section -------------------- include "system.in.init" boundary p p p # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- # Important: We must define "Toxdna" before reading the force field parameters variable Toxdna equal 0.1 # (Note: In oxDNA units, 0.1 corresponds to 300K) # Now we can read the force field parameters (which depend on ${Toxdna}) include "system.in.settings" # ------------------------------- Run Section ------------------------------- # The following settings were taken from the "in.duplex1" file located in the # "examples/USER/cgdna/examples/oxDNA2/duplex1" subdirectory within LAMMPS: atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated neighbor 1.0 bin neigh_modify every 1 delay 0 check yes # NVE ensemble fix fxnve gOXDNA2 nve/dot #fix fxnvt gOXDNA2 nve/dotc/langevin ${Toxdna} ${Toxdna} 0.03 457145 angmom 10 #fix fxnve gOXDNA2 nve/asphere fix fxlan gOXDNA2 langevin ${Toxdna} ${Toxdna} 0.03 457145 angmom 10 # (The timestep has not been optimized for accuracy or speed. # You might need to adjust it.) timestep 0.005 # optional: print out various contributions to the energy compute erot gOXDNA2 erotate/asphere compute ekin gOXDNA2 ke compute epot all pe variable erot equal c_erot variable ekin equal c_ekin variable epot equal c_epot variable etot equal c_erot+c_ekin+c_epot fix fxPrint gOXDNA2 print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes compute quat gOXDNA2 property/atom quatw quati quatj quatk compute shape gOXDNA2 property/atom shapex shapey shapez dump out gOXDNA2 custom 10000 traj.lammpstrj & id mol type x y z ix iy iz & c_quat[1] c_quat[2] c_quat[3] c_quat[4] & c_shape[1] c_shape[2] c_shape[3] #dump_modify out sort id run 10000000 #write_restart restart_t=10000000 #write_data system_after_t=10000000.data moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_single_stranded/000077500000000000000000000000001505070741300326525ustar00rootroot00000000000000README.txt000066400000000000000000000027051505070741300342750ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_single_stranded This is a simple example demonstrating how to build a short single-stranded DNA polymer using the oxDNA2 force field with moltemplate. This is based on the corresponding LAMMPS example located in this subdirectory: examples/USER/cgdna/examples/oxDNA2/duplex1/ ...which is distributed with LAMMPS. (The conversion into MOLTEMPLATE format was done automatically using the "ltemplify.py" file converter.) Even though this is a single-stranded DNA molecule, in this example, for its initial configuration, I decided to move and rotate each monomer (base) into the same helical position it would be in if it were part of ordinary (B-form) double-stranded DNA. This is optional. (See "polymer.lt" for details.) WARNING: As of 2020-11-20, this example has not been tested or optimized. You should probably alter with the timestep, and langevin-settings to improve the simulation efficiency. ---- Note: If you get an error message (eg "Unknown pairstyle", "Unknown atom style") then you need to download the LAMMPS source code from git and compile LAMMPS with the following packages enabled: USER-CGDNA ASPHERE See: https://docs.lammps.org/Build_package.html https://docs.lammps.org/Build_cmake.html (or https://docs.lammps.org/Build_make.html) ---- Instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. step 1) README_setup.sh step2) README_run.sh README_run.sh000077500000000000000000000017041505070741300347550ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_single_stranded# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.nvt # Run a simulation at constant volume #or lmp_mpi -i run.in.npt # Run a simulation at constant pressure # (Note: Constant pressure conditions have not been # well tested. The "run.in.npt" script may fail.) # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.nvt #or #mpirun -np 4 lmp_mpi -i run.in.npt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000014521505070741300353110ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_single_stranded# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt -atomstyle "hybrid bond ellipsoid" # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize_OVITO.txt000066400000000000000000000042111505070741300373420ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_single_strandedYou can visualize the trajectory (dump file) with the program OVITO (www.ovito.org). You will have to define few parameters, though. UNFORTUNATELY, OVITO DOES A POOR JOB OF VISUALIZING OxDNA2 POLYMERS BY DEFAULT. (I haven't yet figured out any other way to visualize them. Unfortunately the aspherical parameters that are used in the OxDNA2 force field do not work well for visualization. Feel free to suggest better methods or scripts and I will post them.) Invoke ovito using: ovito traj.lammpstrj On the right panel of ovito, under the section "LAMMPS dump" click on "File contains a time series" to display the entire trajectory. Then click the button "Edit column mapping" and enter the fields as specified in the png file located here: https://github.com/jewettaij/moltemplate/blob/master/examples/coarse_grained/MOLC/README_visualization_OVITO_settings.png (However, in this particular example, the "Orientation" columns are named "c_quat" instead of "c_q". As before, they are ordered: W, X, Y, Z.) Note: The polymer will not appear as it does in the oxDNA litterature. Instead each nucleic acid will appear as a single ellipsoid. Why: In the LAMMPS implementation of oxDNA, quaternions are used to keep track of the orientation of each nucleic acid so that LAMMPS can internally determine the positions of multiple internal particles located within each nucleic acid. If my understanding is correct, then these particles are held rigid relative to each other during the simulation. In order to associate quaternions with each nucleic acid, the LAMMPS data file which describes the position of the nucleic acids in the polymer represents each nucleic acid as a single ellipsoidal shaped particle. (That's why it uses "atom_style hybrid bond ellipsoid"). Internally however, LAMMPS will behave as if there are multiple particles per nucleic acid and calculate the forces and torques on it accordingly. OVITO knows nothing about these internal particles, and will simply show the nucleic acid as an ellipsoid whose orientation reflects the orientation of that nucleic acid. moltemplate_files/000077500000000000000000000000001505070741300363005ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_single_strandedoxdna2.lt000066400000000000000000000235441505070741300400440ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_single_stranded/moltemplate_files# This file contains force field parameters and style settings for the oxDNA2 # DNA model. It also contains definitions of monomers (A,C,G,T) as well as # (AT, TA, CG, GC) to make it easier to build long DNA polymers using # moltemplate.sh (along with tools like genpoly_lt.py). # # WARNING: You must define the "Toxdna" variable in your LAMMPS input script # before you run LAMMPS on an input script created by moltemplate.sh # # Toxdna denotes the temperature (in oxDNA units, where 0.1 = 300 K) # # See the "run.in" file for an example of how this is done. OXDNA2 { # Somewhere we must indicate the LAMMPS force field styles # needed for this kind of coarse-grained model. Do that here. # (If additional types of molecules need to be added, these # settings can be overridden later, eg. in the "system.lt" file.) write_once("In Init") { atom_style hybrid bond ellipsoid units lj bond_style oxdna2/fene pair_style hybrid/overlay oxdna2/excv & oxdna2/stk & oxdna2/hbond & oxdna2/xstk & oxdna2/coaxstk & oxdna2/dh special_bonds lj 0 1 1 newton off } write_once("Data Masses") { @atom:A 3.1575 @atom:C 3.1575 @atom:G 3.1575 @atom:T 3.1575 } write_once("In Settings") { bond_coeff @bond:Backbone 2.0 0.25 0.7564 } write_once("In Settings") { pair_coeff @atom:* @atom:* oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 pair_coeff @atom:* @atom:* oxdna2/stk seqav \${Toxdna\} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff @atom:* @atom:* oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff @atom:A @atom:T oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff @atom:C @atom:G oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff @atom:* @atom:* oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff @atom:* @atom:* oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 pair_coeff @atom:* @atom:* oxdna2/dh \${Toxdna\} 1.0 0.815 } write_once("In Settings") { # create the "gOXDNA2" group consisting of all atoms in DNA. # We can use this group later to perform calculations # restricted to this group of atoms. This might be useful # if you have molecules in the simulation other than DNA. group gOXDNA2 type @atom:A @atom:C @atom:G @atom:T } # (Note: This is safe to use when other molecule types are present. # because @atom:* wildcards will not match atoms outside of OXDNA2.) } # OXDNA2 # Optional: # # In order to build a long polymer in moltemplate, you typically # would define an object for each monomer. Later you can make # multiple copies of them and bond them together. (See chapter 6 # of the moltemplate manual. This is what "genpoly_lt.py" does.) # In this case, we must define objects for "A", "C", "G", "T". # (Each consisting of only one "atom", in this case. This is. # unusual. Moltemplate objects typically contain multiple atoms.) # # To avoid polluting the global namespace (with "A", "C", "G", "T"...) # I encapsulate these monomer objects within "OXDNA2_MONOMERS" OXDNA2_MONOMERS { A inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:A 0.000000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.17398450314 1.0 0.0 0.0 0.0 } } C inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:C 0.000000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.17398450314 1.0 0.0 0.0 0.0 } } G inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:G 0.000000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.17398450314 1.0 0.0 0.0 0.0 } } T inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:G 0.000000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.17398450314 1.0 0.0 0.0 0.0 } } # We can also construct "monomers" consisting of base pairs convenient # for building double-stranded DNA. (Moltemplate does not care if the # atoms in each "monomer" object are covalently bonded to eachother.) # These monomers are named "AT", "TA", "CG", "GC". # Suppose you build a polymer using this sequence of commands # monomers[0] = new AT # monomers[1] = new AT.rot(34.3,0,0,1).move(0,0,0.332) # monomers[2] = new CG.rot(68.6,0,0,1).move(0,0,0.664) # monomers[3] = new CG.rot(102.9,0,0,1).move(0,0,0.996) # monomers[4] = new TA.rot(137.2,0,0,1).move(0,0,1.328) # Then the "f" strand ("f"<->"forward strand") will have this sequence: AACCT # and the "r" strand ("r"<->"reverse strand") will have this sequence: TTGGA # # Note: The "genpoly_lt.py" program can generate long lists of "new" commands # automatically using any sequence and a geometric curve you provide. # (It can also add bonds linking the backbone atoms together.) # Note: When double-stranded DNA polymers are built this way, each # strand will have the same LAMMPS molecule-ID. ("$mol:...") # For most users this is not an issue, since molecule-IDs are # typically only used for visualization and post-processing. # If you want the two strands to have different molecule-IDs, # then you will build the two polymers independently and make # sure they wrap around each other in a realistic way. # (This is not difficult. Moltemplate includes examples of # double-stranded DNA built this way as well.) AT inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:A -0.600000 0.000000 0.000000 $mol:... 1 1 $atom:r @atom:T 0.600000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.173984503145 1.0 0.0 0.0 0.0 $atom:r 1.17398450314 1.17398450314 1.173984503145 0.0 0.0 1.0 0.0 } } TA inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:T -0.600000 0.000000 0.000000 $mol:... 1 1 $atom:r @atom:A 0.600000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.173984503145 1.0 0.0 0.0 0.0 $atom:r 1.17398450314 1.17398450314 1.173984503145 0.0 0.0 1.0 0.0 } } CG inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:C -0.600000 0.000000 0.000000 $mol:... 1 1 $atom:r @atom:G 0.600000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.173984503145 1.0 0.0 0.0 0.0 $atom:r 1.17398450314 1.17398450314 1.173984503145 0.0 0.0 1.0 0.0 } } GC inherits OXDNA2 { # "atom_style hybrid bond ellipsoid" uses this format: # AtomID, Type, X, Y, Z, MoleculeID, EllipsoidFlag, Density write("Data Atoms") { $atom:f @atom:G -0.600000 0.000000 0.000000 $mol:... 1 1 $atom:r @atom:C 0.600000 0.000000 0.000000 $mol:... 1 1 } # AtomID, shape, quaternion write("Data Ellipsoids") { $atom:f 1.17398450314 1.17398450314 1.173984503145 1.0 0.0 0.0 0.0 $atom:r 1.17398450314 1.17398450314 1.173984503145 0.0 0.0 1.0 0.0 } } } #OXDNA2_MONOMERS write_once("log.cite.oxdna2") { Please cite the following papers: - "Coarse-grained simulation of DNA using LAMMPS", O. Henrich, Y.A.F. Gutiérrez , T. Curk, T.E. Ouldridge, Eur. Phys. J. E 41, 57 (2018), https://doi.org/10.1140/epje/i2018-11669-8 - "Introducing improved structural properties and salt dependence into a coarse-grained model of DNA", B.E.K. Snodin, F. Randisi, M. Mosayebi, P. Šulc, J.S. Schreck, F. Romano, T.E. Ouldridge, R. Tsukanov, E. Nir, Ard A. Louis, and J.P.K. Doye, J. Chem. Phys. 142, 234901 (2015) https://doi.org/10.1063/1.4921957 If you are curious, here is a link to the original OxDNA paper. (It is not necessary to cite this paper because this example uses OxDNA2.) - "Structural, mechanical, and thermodynamic properties of a coarse-grained DNA model", T.E. Ouldridge, A.A. Louis, and J.P.K. Doye, J. Chem. Phys. 134, 085101 (2011) https://doi.org/10.1063/1.3552946 } polymer.lt000066400000000000000000000114451505070741300403350ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_single_stranded/moltemplate_filesimport "oxdna2.lt" # <-- defines "OXDNA2", "A", "C", "G", "T" bases (monomers) using namespace OXDNA2_MONOMERS #<-makes it easier to access "A", "C", "G", "T" # NOTE: You can generate files like this automatically for almost any polymer. # using the "genpoly_lt.py" python script (which is included with moltemplate). # https://github.com/jewettaij/moltemplate/blob/master/doc/doc_genpoly_lt.md # These links may also may be useful: # https://github.com/jewettaij/moltemplate/tree/master/examples/coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA # https://github.com/jewettaij/moltemplate/blob/master/doc/doc_interpolate_curve.md # https://github.com/jewettaij/moltemplate/blob/master/doc/doc_genpoly_modify_lt.md # Instead, in this example, we define the polymer ("Polymer21") manually. # (This object is a single-strand of DNA and which is 21 bases long.) Polymer21 inherits OXDNA2 { # Optional: Use "create_var{ $mol }" to insure that all of the atoms in this # polymer share the same molecule-IDs. # My apologies. I realize this detail is confusing. Most uers don't care # about the molecule-ID numbers and can safely comment out this next line.) create_var{ $mol } # Now create an array of 21 monomers, and specify their sequence, # location and orientation. # Explanation of the .move(), .rot() commands: # Even though this is a single-stranded DNA molecule, in this example # I decided to move and rotate each monomer into the same helical position # it would be in if it were part of ordinary (B-form) double-stranded DNA. # This is optional. Feel free to define your own curves. To mimic B-form # DNA, each successive monomer is shifted # (in the +Z direction) # by 0.332, and rotated by 34.3 degrees around Z. (I also move each monomer # 0.6nm away from the central axis, just as it would be in B-form DNA.) monomers[0] = new A.move(-0.6,0,0) monomers[1] = new C.move(-0.6,0,0.332).rot(34.3,0,0,1) monomers[2] = new G.move(-0.6,0,0.664).rot(68.6,0,0,1) monomers[3] = new T.move(-0.6,0,0.996).rot(102.9,0,0,1) monomers[4] = new A.move(-0.6,0,1.328).rot(137.2,0,0,1) monomers[5] = new C.move(-0.6,0,1.66).rot(171.5,0,0,1) monomers[6] = new G.move(-0.6,0,1.992).rot(205.8,0,0,1) monomers[7] = new T.move(-0.6,0,2.324).rot(240.1,0,0,1) monomers[8] = new A.move(-0.6,0,2.656).rot(274.4,0,0,1) monomers[9] = new C.move(-0.6,0,2.988).rot(308.7,0,0,1) monomers[10] = new G.move(-0.6,0,3.320).rot(343.0,0,0,1) monomers[11] = new T.move(-0.6,0,3.652).rot(377.3,0,0,1) monomers[12] = new A.move(-0.6,0,3.984).rot(411.6,0,0,1) monomers[13] = new C.move(-0.6,0,4.316).rot(445.9,0,0,1) monomers[14] = new G.move(-0.6,0,4.648).rot(480.2,0,0,1) monomers[15] = new T.move(-0.6,0,4.98).rot(514.5,0,0,1) monomers[16] = new A.move(-0.6,0,5.312).rot(548.8,0,0,1) monomers[17] = new C.move(-0.6,0,5.644).rot(583.1,0,0,1) monomers[18] = new G.move(-0.6,0,5.976).rot(617.4,0,0,1) monomers[19] = new T.move(-0.6,0,6.308).rot(651.7,0,0,1) monomers[20] = new A.move(-0.6,0,6.640).rot(686.0,0,0,1) # optional: shift all of the monomers in the -Z direction # (so that the resulting polymer is centered at 0,0,0) monomers[*].move(0,0,-3.332) # ----- IMPORTANT: ----- # Each monomer (eg "monomer[0]") contains only one particle ("f"). # Below, we add bonds between these particles in successive monomers. # BondID, BondType, AtomID1, AtomID2 write("Data Bonds") { $bond:b1 @bond:Backbone $atom:monomers[0]/f $atom:monomers[1]/f $bond:b2 @bond:Backbone $atom:monomers[1]/f $atom:monomers[2]/f $bond:b3 @bond:Backbone $atom:monomers[2]/f $atom:monomers[3]/f $bond:b4 @bond:Backbone $atom:monomers[3]/f $atom:monomers[4]/f $bond:b5 @bond:Backbone $atom:monomers[4]/f $atom:monomers[5]/f $bond:b6 @bond:Backbone $atom:monomers[5]/f $atom:monomers[6]/f $bond:b7 @bond:Backbone $atom:monomers[6]/f $atom:monomers[7]/f $bond:b8 @bond:Backbone $atom:monomers[7]/f $atom:monomers[8]/f $bond:b9 @bond:Backbone $atom:monomers[8]/f $atom:monomers[9]/f $bond:b10 @bond:Backbone $atom:monomers[9]/f $atom:monomers[10]/f $bond:b11 @bond:Backbone $atom:monomers[10]/f $atom:monomers[11]/f $bond:b12 @bond:Backbone $atom:monomers[11]/f $atom:monomers[12]/f $bond:b13 @bond:Backbone $atom:monomers[12]/f $atom:monomers[13]/f $bond:b14 @bond:Backbone $atom:monomers[13]/f $atom:monomers[14]/f $bond:b15 @bond:Backbone $atom:monomers[14]/f $atom:monomers[15]/f $bond:b16 @bond:Backbone $atom:monomers[15]/f $atom:monomers[16]/f $bond:b17 @bond:Backbone $atom:monomers[16]/f $atom:monomers[17]/f $bond:b18 @bond:Backbone $atom:monomers[17]/f $atom:monomers[18]/f $bond:b19 @bond:Backbone $atom:monomers[18]/f $atom:monomers[19]/f $bond:b20 @bond:Backbone $atom:monomers[19]/f $atom:monomers[20]/f } } # Polymer21 system.lt000066400000000000000000000003241505070741300401640ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_single_stranded/moltemplate_filesimport "polymer.lt" # <-- defines "Polymer21" polymer = new Polymer21 # At some point we must indicate the write_once("Data Boundary") { -10.0 10.0 xlo xhi -10.0 10.0 ylo yhi -10.0 10.0 zlo zhi } run.in000066400000000000000000000045121505070741300337310ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/dsDNA_or_ssDNA/oxDNA2/oxDNA2_single_stranded# PREREQUISITES: # # You must use moltemplate.sh (& packmol?) to create 3 files: # system.data system.in.init system.in.settings # # See "README_setup.sh" for instructions how to use moltemplate.sh # Note: This input script file only covers equilibration of the system. # # ------------------------------- Initialization Section -------------------- include "system.in.init" boundary p p p # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- # Important: We must define "Toxdna" before reading the force field parameters variable Toxdna equal 0.1 # (Note: In oxDNA units, 0.1 corresponds to 300K) # Now we can read the force field parameters (which depend on ${Toxdna}) include "system.in.settings" # ------------------------------- Run Section ------------------------------- # The following settings were taken from the "in.duplex1" file located in the # "examples/USER/cgdna/examples/oxDNA2/duplex1" subdirectory within LAMMPS: atom_modify sort 0 1.0 # Pair interactions require lists of neighbours to be calculated neighbor 1.0 bin neigh_modify every 1 delay 0 check yes # NVE ensemble fix fxnve gOXDNA2 nve/dot #fix fxnvt gOXDNA2 nve/dotc/langevin ${Toxdna} ${Toxdna} 0.03 457145 angmom 10 #fix fxnve gOXDNA2 nve/asphere fix fxlan gOXDNA2 langevin ${Toxdna} ${Toxdna} 0.03 457145 angmom 10 # (The timestep has not been optimized for accuracy or speed. # You might need to adjust it.) timestep 0.005 # optional: print out various contributions to the energy compute erot gOXDNA2 erotate/asphere compute ekin gOXDNA2 ke compute epot all pe variable erot equal c_erot variable ekin equal c_ekin variable epot equal c_epot variable etot equal c_erot+c_ekin+c_epot fix fxPrint gOXDNA2 print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes compute quat gOXDNA2 property/atom quatw quati quatj quatk compute shape gOXDNA2 property/atom shapex shapey shapez dump out gOXDNA2 custom 10000 traj.lammpstrj & id mol type x y z ix iy iz & c_quat[1] c_quat[2] c_quat[3] c_quat[4] & c_shape[1] c_shape[2] c_shape[3] #dump_modify out sort id run 10000000 #write_restart restart_t=10000000 #write_data system_after_t=10000000.data moltemplate-2.22.4/examples/coarse_grained/DNA_models/suggestions_for_visualization/000077500000000000000000000000001505070741300310575ustar00rootroot00000000000000README_visualize_long_polymers_VMD.txt000066400000000000000000000075151505070741300402600ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/suggestions_for_visualizationThis file contains some suggestions for how to improve the appearance of long polymers using VMD. (Other useful programs like OVITO are not covered here.) These instructions were tested with VMD version 1.9.4a38. (Later versions of VMD may have different menu options, but hopefully are similar enough that these instructions remain helpful.) ------------------------------- Follow the instructions in the "README_visualize_VMD.txt" file in the local directory to display the LAMMPS data file and load the DUMP file(if applicable). (Sometimes the file is named "README_visualize.txt" instead.) 1) In the "Display"->"Render Mode"->"GSL" (this increases rendering speed later when you change the drawing method to a non-wirefram representation). 2) OPTIONAL: Select the "Graphics"->"Representations" menu option. Under the "Coloring Method" pull-down menu select "Index". This will assign color to the atoms according to their "Index" (which equals their LAMMPS atom-ID - 1). It uses color map which by default fades from blue to white to red. VMD comes with several colormaps built in. You can select from them using the "Graphics"->"Colors" global menu option from the main window, clicking on the "Color Scale" tab, and selecting one of the options from the "Method" pull-down menu. I personally do not like any of these colormaps, so I created several additional ones you can load manually. To do that, select the "Extensions"->"Tk Console" menu option from the main window. In the new window that is created, select the "File"->"Load File" menu option and select one of the .tcl files in this directory. For example: vmd_colorscale_jet_linear.tcl vmd_colorscale_jet_circular.tcl Then (if you haven't already) select "Index" from the "Coloring Method" pull-down menu. 3) Optional: Select the "Display"->"Display Settings" main menu option and increase the magnitude of the "Screen Dist" parameter from the default value (-2.0) to -10.0 or -30.0 or larger. (Scroll the mouse wheel to compensate for the increased magnification that this causes.) 4) Optional: In the main graphics window, hit the "T" key, and hold down the right mouse button while moving the mouse back and forth. This will bring b he object closer to the camera reducing the effect of "Cue" (fog). This should increase its brightness (contrast). Stop before portions of the object get too close to the viewer and begin to clip. (Scroll the mousewheel to compensate for the increased magnification that this causes.) You can also increase or decrease the thickness of the fog by changing the "Cue Density". 5) Select the "Graphics"->"Representations" menu option. Under the "Drawing Method" pull-down menu select "Licorice". (In my experience, "CPK", "VDW", and "Dotted" and "Quicksurf" are also very useful.) (This will slow down the frame rate during rotation considerably compared to a wireframe representation. You might want to wait until the objects are positioned and rotated correctly beforehand.) 6) Optional: You can exclude certain atoms from being visualized by clicking on the "Selected Atoms" text field (in the "Graphical Representations" window), and replacing "all" with something like "type <= 2" (which only displays atoms of type 1 or 2). You can represent different atom types in different ways by clicking on the "Create Rep" button, customizing the atom selection, and changing the drawing and coloring method for that atom selection. 7) Select the "Display"->"Display Settings" menu option from the main window and select "Shadows: On", "Amb. Occl.: On". Then select the "File"->"Render" menu option and select "Tachyon (internal memory rendering)" from the pull-down menu, and click on the "Start Rendering" button. (Depending on your window size and number of processors, a decent quality rendering of a large DNA structure, such as a bacterial chromsome, can take an hour or longer.) vmd_colorscale_jet_circular.tcl000066400000000000000000000053411505070741300372310ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/suggestions_for_visualization proc lerpcolor { col1 col2 alpha } { set dc [vecsub $col2 $col1] set nc [vecadd $col1 [vecscale $dc $alpha]] return $nc } proc coltogs { col } { foreach {r g b} $col {} set gray [expr ($r + $g + $b) / 3.0] return [list $gray $gray $gray] } proc jet_tricolor_scale {} { display update off set mincolorid [expr [colorinfo num] - 1] set maxcolorid [expr [colorinfo max] - 1] set colrange [expr $maxcolorid - $mincolorid] set colhalf [expr $colrange / 2] for {set i $mincolorid} {$i <= $maxcolorid} {incr i} { set colpcnt [expr ($i - $mincolorid) / double($colrange)] # The following color definitions for "jet" sort-of came from: #http://stackoverflow.com/questions/7706339/grayscale-to-red-green-blue-matlab-jet-color-scale # but it was missing "green", so I inserted a green somewhere in the middle. # magenta set color0 { 1.0 0.0 1.0 } set color1 { 0.08 0.0 0.77 } # blue set color2 { 0.0 0.0 1.0 } # cyan set color3 { 0.0 1.0 1.0 } # turquoisegreen set color4 { 0.0 1.0 0.2 } # green set color5 { 0.0 1.0 0.0 } # chartreuse set color6 { 0.1 1.0 0.0 } # yellow set color7 { 1.0 1.0 0.0 } # orange set color8 { 1.0 0.25 0.0 } # red set color9 { 1.0 0.0 0.0 } # darkred set color10 { 0.93 0.0 0.0 } if { $colpcnt < 0.121 } { set nc [lerpcolor $color0 $color1 [expr $colpcnt/(0.121-0.0)]] } elseif { $colpcnt < 0.244 } { set nc [lerpcolor $color1 $color2 [expr ($colpcnt-0.121)/(0.244-0.121)]] } elseif { $colpcnt < 0.371 } { set nc [lerpcolor $color2 $color3 [expr ($colpcnt-0.244)/(0.371-0.244)]] } elseif { $colpcnt < 0.424 } { set nc [lerpcolor $color3 $color4 [expr ($colpcnt-0.371)/(0.424-0.371)]] } elseif { $colpcnt < 0.471 } { set nc [lerpcolor $color4 $color5 [expr ($colpcnt-0.424)/(0.471-0.424)]] } elseif { $colpcnt < 0.489 } { set nc [lerpcolor $color5 $color6 [expr ($colpcnt-0.471)/(0.489-0.471)]] } elseif { $colpcnt < 0.630 } { set nc [lerpcolor $color6 $color7 [expr ($colpcnt-0.489)/(0.630-0.489)]] } elseif { $colpcnt < 0.714 } { set nc [lerpcolor $color7 $color8 [expr ($colpcnt-0.630)/(0.714-0.630)]] } elseif { $colpcnt < 0.815 } { set nc [lerpcolor $color8 $color9 [expr ($colpcnt-0.714)/(0.815-0.714)]] } elseif { $colpcnt < 0.888 } { set nc [lerpcolor $color9 $color10 [expr ($colpcnt-0.815)/(0.888-0.815)]] } else { set nc [lerpcolor $color10 $color0 [expr ($colpcnt-0.888)/(1.0-0.888)]] } # set nc [coltogs $nc] foreach {r g b} $nc {} puts "index: $i $r $g $b -- $colpcnt" display update ui color change rgb $i $r $g $b } display update on } jet_tricolor_scale vmd_colorscale_jet_linear.tcl000066400000000000000000000047571505070741300367110ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/DNA_models/suggestions_for_visualization proc lerpcolor { col1 col2 alpha } { set dc [vecsub $col2 $col1] set nc [vecadd $col1 [vecscale $dc $alpha]] return $nc } proc coltogs { col } { foreach {r g b} $col {} set gray [expr ($r + $g + $b) / 3.0] return [list $gray $gray $gray] } proc jet_tricolor_scale {} { display update off set mincolorid [expr [colorinfo num] - 1] set maxcolorid [expr [colorinfo max] - 1] set colrange [expr $maxcolorid - $mincolorid] set colhalf [expr $colrange / 2] for {set i $mincolorid} {$i <= $maxcolorid} {incr i} { set colpcnt [expr ($i - $mincolorid) / double($colrange)] # The following color definitions for "jet" sort-of came from: #http://stackoverflow.com/questions/7706339/grayscale-to-red-green-blue-matlab-jet-color-scale # but it was missing "green", so I inserted a green somewhere in the middle. # darkblue/violet 0.0 set color0 { 0.08 0.0 0.77 } # blue 0.17 set color1 { 0.0 0.0 1.0 } # cyan 0.33 set color2 { 0.0 1.0 1.0 } # turquoisegreen 0.401 set color3 { 0.0 1.0 0.2 } # green 0.46 set color4 { 0.0 1.0 0.0 } # chartreuse 0.485 set color5 { 0.1 1.0 0.0 } # yellow 0.67 set color6 { 1.0 1.0 0.0 } # orange 0.78 set color7 { 1.0 0.25 0.0 } # red 0.91 set color8 { 1.0 0.0 0.0 } # darkred 1.0 set color9 { 0.93 0.0 0.0 } if { $colpcnt < 0.17 } { set nc [lerpcolor $color0 $color1 [expr $colpcnt/(0.17-0.0)]] } elseif { $colpcnt < 0.33 } { set nc [lerpcolor $color1 $color2 [expr ($colpcnt-0.17)/(0.33-0.17)]] } elseif { $colpcnt < 0.401 } { set nc [lerpcolor $color2 $color3 [expr ($colpcnt-0.33)/(0.401-0.33)]] } elseif { $colpcnt < 0.46 } { set nc [lerpcolor $color3 $color4 [expr ($colpcnt-0.401)/(0.46-0.401)]] } elseif { $colpcnt < 0.485 } { set nc [lerpcolor $color4 $color5 [expr ($colpcnt-0.46)/(0.485-0.46)]] } elseif { $colpcnt < 0.67 } { set nc [lerpcolor $color5 $color6 [expr ($colpcnt-0.485)/(0.67-0.485)]] } elseif { $colpcnt < 0.78} { set nc [lerpcolor $color6 $color7 [expr ($colpcnt-0.67)/(0.78-0.67)]] } elseif { $colpcnt < 0.91} { set nc [lerpcolor $color7 $color8 [expr ($colpcnt-0.78)/(0.91-0.78)]] } else { set nc [lerpcolor $color8 $color9 [expr ($colpcnt-0.91)/(1.0-0.91)]] } # set nc [coltogs $nc] foreach {r g b} $nc {} puts "index: $i $r $g $b -- $colpcnt" display update ui color change rgb $i $r $g $b } display update on } jet_tricolor_scale moltemplate-2.22.4/examples/coarse_grained/MOLC/000077500000000000000000000000001505070741300214435ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/MOLC/README_visualization_OVITO_settings.png000066400000000000000000002153061505070741300307760ustar00rootroot00000000000000PNG  IHDRvTbKGD pHYs  tIME7B IDATxw\wp^E(ލ^cG{[E+6TPp+;?r4j?x37oggfM"=::I&`0IfFqq%"pNÅ̤bXG YiFӳ.\b/dKԌ aa0g$ 6ESL{K,\Q`>;!fX,rvAtV |I4Zf:;MME X`< Ø!ByE1 C$y"! 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Hopefully by the time you are reading this, that has changed. The syntax of the commands used to specify force field parameters may change as the MOLC code evolves. I will try to keep this example up to date. Please report any problems to the github issue tracker https://github.com/jewettaij/moltemplate/issues or to my email (jewett dot aij at gmail dot com) ## Description MOLC is a new strategy for generating coarse grained versions of all-atom molecules using bonded ellipsoids. In this example, we have used the MOLC strategy to study a sample of 1000 biphenyl molecules. First, an all-atom representation of the molecule (biphenyl) is created, for example using the ATB molecule server https://atb.uq.edu.au/ Then it is converted to a MOLC coarse grained model using the procedure outlined in this paper: *"MOLC. A reversible coarse grained approach using anisotropic beads for the modelling of organic functional materials" Ricci M, Roscioni OM, Querciagrossa L, Zannoni C, Phys.Chem.Chem.Phys. (2019), 21(47):26195-26211* The MOLC version of the biphenyl molecule is represented by only two particles. The intra-molecular interactions are represented by a single bond. The inter-molecular interactions are described with a short-range Gay-Berne potential and a long-range Coulomb potential. The sample was condensed from a cubic grid of molecules, using 3D periodic boundary conditions and a time step of 10 fs. The temperature was controlled with a Langevin thermostat with coupling constant (damping time) of 1 ps. A trajectory of 40 ns was produced in the canonical ensemble at T = 300 K, P = 1 atm and a timestep of 20 fs. A coupling constant of 10 ps was used for the Nosé-Hoover barostat. The density of the resulting sample is 1.040(4) g/cm3. The density and radial distribution function shows an excellent agreement with an all-atom reference model. The distribution of the dihedral angles between the phenyl rings is consistent between the coarse-grained MOLC model and the all-atom model, with the atomistic model having a tilt angle of 51 degrees and the MOLC model an angle of 66 degrees. moltemplate-2.22.4/examples/coarse_grained/MOLC/biphenyl/README_run_lammps.sh000077500000000000000000000007541505070741300270140ustar00rootroot00000000000000# PREREQUISITES: # system.data, system.in.init, system.in.settings # To create these files, follow the instructions in README_setup.sh # # Then, run LAMMPS using the following command: lmp_mpi -i run.in # NOTE: To run this in parallel, use: # mpiexec -np 4 lmp_mpi -i run.in # NOTE: The name of the LAMMPS binary typically varies depending upon how it # was compiled. If the name of your LAMMPS binary is different # (eg "lmp_ubuntu"), replace "lmp_mpi" with the correct binary name. moltemplate-2.22.4/examples/coarse_grained/MOLC/biphenyl/README_setup.sh000077500000000000000000000021351505070741300257720ustar00rootroot00000000000000# The moltemplate files we need are in the "moltemplate_files" directory. # Enter that directory cd moltemplate_files/ # Then run moltemplate.sh to generate the files LAMMPS needs. # # NOTE: This example uses an unconventional particle representation # ("hybrid molecular ellipsoid"). Consequently moltemplate should # be run with the "-atomstyle" argument to inform it where to find # the attributes of each atom. (Incidentally, this list of attributes # can be overridden and replaced with an arbitrary list attributes.) # For this model, the "-overlay bonds" argument is also needed, allowing # multiple bonds between the same pair of atoms. (Moltemplate allows this.) moltemplate.sh -atomstyle "hybrid molecular ellipsoid" -overlay-bonds system.lt # This will create the following files which LAMMPS needs: # system.data system.in.settings system.in.init # Copy them back to the parent directory where we will run LAMMPS: mv -f system.data system.in.settings system.in.init ../ # Optional: Cleanup the files we no longer need rm -rf output_ttree system.in cd ../ moltemplate-2.22.4/examples/coarse_grained/MOLC/biphenyl/README_visualize_using_ovito.txt000066400000000000000000000012161505070741300314730ustar00rootroot000000000000001) Install OVITO, if not installed already (https://www.ovito.org) 2) After you have run the simulation invoke ovito and supply the name of the trajectory (dump) file that you want to read: ovito traj.lammpstrj 3) In the "External File" panel (bottom-right), scroll down until you see the checkbox named "File contains time series". Click this box. 4) Click on the "User-defined mapping to particle properties" button. 5) Click on the "Edit column mapping..." button. (Scroll down if not visible.) 6) Change the settings so that they match those shown in this image: "README_visualize_OVITO_settings.png" file (in the parent directory). moltemplate-2.22.4/examples/coarse_grained/MOLC/biphenyl/images/000077500000000000000000000000001505070741300245225ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/MOLC/biphenyl/images/biphenyl_perspective.jpg000066400000000000000000000213161505070741300314520ustar00rootroot00000000000000JFIF%%*ExifII*V^(1 f2tiGIMP 2.10.182020:05:31 16:33:33JFIFC    $.' 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Տbx(qp5 xȜ |>G˓I%P\uns$'>,>j8Ǡ8k ݵG@U˱GXi]"i1@t¬ѷbPrwv;->2B%܌ K@庄-! +ycrdTv\j??G o3gS|"A4٤I'0 W"G >GYvjtm5* h ."ҾF&ѭymoltemplate-2.22.4/examples/coarse_grained/MOLC/ellipsoids/moltemplate_files/000077500000000000000000000000001505070741300273175ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/MOLC/ellipsoids/moltemplate_files/benzene_cg.lt000066400000000000000000000034341505070741300317630ustar00rootroot00000000000000# CG model of benzene where each molecule is represented as an ellipsoid # and the intermolecular interactions are described with the Gay-Berne potential # # Do not expect a physical behaviour from this sample: long-range electrostatic # interactions are missing. # # Otello M. Roscioni (MaterialX) # Run with the command: # moltemplate.sh -atomstyle "atomid atomtype flag density x y z" system.lt -allow-wildcards -nocheck BENZ { # atom-ID atom-type ellipsoidflag density x y z write("Data Atoms"){ $atom:ben @atom:b1 1 1.14337 0.0 0.0 0.0 } # atom-ID width1 width2 width3 qw qx qy qz write("Data Ellipsoids"){ $atom:ben 6.3888 6.3888 3.1967 1.0 0.0 0.0 0.0 } write_once("In Init") { units real atom_style ellipsoid pair_style gayberne 1.0 1.0 -3.0 14.0 pair_modify mix arithmetic # Neighbour list. (Can be overridden) neighbor 1.0 bin neigh_modify check yes one 5000 } write_once("In Settings") { # Gay-Berne parameters. pair_coeff @atom:b1 @atom:b1 3.6200 3.7275 0.2154 0.2154 1 0.2154 0.2154 1 14. } write_once("In Settings") { # <-- append to "In Settings" # It's probably useful to put the following computes and settings here since # I imagine that most people who use this model would find them useful: compute q all property/atom quatw quati quatj quatk compute shape all property/atom shapex shapey shapez compute temp_trasl all temp compute temp_rototrasl all temp/asphere dof all compute press_trasl all pressure temp_trasl compute myMSD all msd com yes # Modify temperature to include ellipsoidal degrees of freedom. thermo_modify temp temp_rototrasl thermo_modify press press_trasl } } #BENZ moltemplate-2.22.4/examples/coarse_grained/MOLC/ellipsoids/moltemplate_files/system.lt000066400000000000000000000016441505070741300312110ustar00rootroot00000000000000# Run with the command: # moltemplate.sh -atomstyle "atomid atomtype flag density x y z" system.lt -allow-wildcards -nocheck import "benzene_cg.lt" # Specify the periodic boundary conditions: write_once("Data Boundary") { 0 35.0 xlo xhi 0 35.0 ylo yhi 0 35.0 zlo zhi } bulk = new BENZ [5].move(7, 0, 0) [5].move(0, 7, 0).rot(10,0,1,0) [5].move(0, 0, 7) # NOTE: # I included a .rot() rotation command above in order to demonstrate # that moltemplate can control ellipsoid orientation as well as position. # Unfortunately, this example may be difficult to understand. Explanation: # When ".rot(10,0,1,0)" appears in the middle of a 3-D array declaration, # it applies a rotation of 10 degrees around the y axis ("0,1,0", into the # screen) each time the middle index ("j" in "BENZ[i][j][k]") increases by one. # This will cause the k-columns to be twisted around the y axis as y increases. moltemplate-2.22.4/examples/coarse_grained/MOLC/ellipsoids/run.in000066400000000000000000000022351505070741300247500ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh (& packmol?) to create 3 files: # system.data system.in.init system.in.settings # # See "README_setup.sh" for instructions how to use moltemplate.sh # Note: This input script file only covers equilibration of the system. # # ------------------------------- Initialization Section -------------------- include "system.in.init" boundary p p p # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # Output: thermo 100 thermo_style custom step etotal evdwl ke pe temp press vol density & c_myMSD[1] c_myMSD[2] c_myMSD[3] c_myMSD[4] cpu dump 1 all custom 100 traj.lammpstrj & id type x y z c_q[1] c_q[2] c_q[3] c_q[4] & c_shape[1] c_shape[2] c_shape[3] & angmomx angmomy angmomz # Dynamics: timestep 10.0 fix 2 all npt/asphere temp 300. 300. 1000. iso 1. 1. 10000. fix_modify 2 press press_trasl run 20000 moltemplate-2.22.4/examples/coarse_grained/membrane_examples/000077500000000000000000000000001505070741300243755ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/000077500000000000000000000000001505070741300273765ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer/000077500000000000000000000000001505070741300316325ustar00rootroot00000000000000README.txt000066400000000000000000000016021505070741300332500ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer This is an example of a coarse-grained DOPC lipid-bilayer (MARTINI model). Lipid orientation within the membrane was chosen randomly. (This was done using the "new random" command to select from versions of the lipid molecule which were rotated by different amounts around the Z axis. See the "system.lt" file for details.) It's probably a good idea to run the simulation for a few ns to allow the the orientation and position of the lipids to relax. step 1) To build the files which LAMMPS needs, follow the instructions in: README_setup.sh step 2) To run LAMMPS with these files, follow these instructions: README_run.sh ------- CITE ----------------------------- NOTE: We extracted the parameters in the MARTINI force field from the files distributed with the "EMC" tool. If you use these .lt files, please also cite: P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358. README_remove_irrelevant_info.sh000077500000000000000000000005041505070741300376710ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh README_run.sh000077500000000000000000000015331505070741300337350ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer# --- Running LAMMPS --- # -------- PREREQUISITES: -------- # The 2 files "run.in.min", "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min # minimization lmp_mpi -i run.in.npt # simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000014101505070741300342630ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055621505070741300353540ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5} pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75 Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate_files/000077500000000000000000000000001505070741300352605ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayerDOPC.lt000066400000000000000000000035011505070741300363450ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer/moltemplate_filesimport "martini.lt" #(This file is located in moltemplate/force_fields/) DOPC inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:NC3 $mol:. @atom:Q0 1.0 0.596 0.518 2.453 $atom:PO4 $mol:. @atom:Qa -1.0 0.413 0.591 2.167 $atom:GL1 $mol:. @atom:Na 0.0 0.525 0.626 1.829 $atom:GL2 $mol:. @atom:Na 0.0 0.749 0.434 1.795 $atom:C1A $mol:. @atom:C1 0.0 0.428 0.686 1.448 $atom:D2A $mol:. @atom:C3 0.0 0.395 0.491 1.197 $atom:C3A $mol:. @atom:C1 0.0 0.389 0.575 0.899 $atom:C4A $mol:. @atom:C1 0.0 0.423 0.497 0.555 $atom:C1B $mol:. @atom:C1 0.0 0.944 0.505 1.503 $atom:D2B $mol:. @atom:C3 0.0 0.906 0.476 1.192 $atom:C3B $mol:. @atom:C1 0.0 0.899 0.567 0.905 $atom:C4B $mol:. @atom:C1 0.0 0.921 0.637 0.557 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:NC3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:D2A $bond:b6 $atom:D2A $atom:C3A $bond:b9 $atom:C3A $atom:C4A $bond:b10 $atom:GL2 $atom:C1B $bond:b11 $atom:C1B $atom:D2B $bond:b12 $atom:D2B $atom:C3B $bond:b13 $atom:C3B $atom:C4B } } DOPC.scale(10) # Convert nm to angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DOPC.move(-6.32333,-5.5025,-3.2) system.lt000066400000000000000000000041041505070741300371440ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer/moltemplate_filesimport "martini.lt" #(This file is located in moltemplate/force_fields/) import "water.lt" import "DOPC.lt" # The following command generates a lipid bilayer consisting of # 12 x 12 lipids in the XY plane, with a 7.6923 angstrom spacing. # #lipids = new DOPC [12].move(8.333, 0, 0) # [12].move(0, 8.333, 0) # [2].rot(180, 1, 0, 0) # # Unfortunately, all of the lipids will be pointing in the same direction. # Instead we use the "new random()" command to select from a list of # DOPC lipids that have been rotated by different amounts around the Z axis. # The "new random" command is discussed in chapter 8 of the moltemplate manual. lipids = new random([DOPC, DOPC.rot(18,0,0,1), DOPC.rot(36,0,0,1), DOPC.rot(54,0,0,1), DOPC.rot(72,0,0,1), DOPC.rot(90,0,0,1), DOPC.rot(108,0,0,1), DOPC.rot(126,0,0,1), DOPC.rot(144,0,0,1), DOPC.rot(162,0,0,1), DOPC.rot(180,0,0,1), DOPC.rot(198,0,0,1), DOPC.rot(216,0,0,1), DOPC.rot(234,0,0,1), DOPC.rot(252,0,0,1), DOPC.rot(270,0,0,1), DOPC.rot(288,0,0,1), DOPC.rot(306,0,0,1), DOPC.rot(324,0,0,1), DOPC.rot(342,0,0,1)], [0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05, 0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05], 123456) [12].move(8.333, 0, 0) [12].move(0, 8.333, 0) [2].rot(180, 1, 0, 0) waters = new MW [24].move(4.1667, 0, 0) [24].move(0, 4.1667, 0) [10].move(0, 0, 4.54) # Move the waters upwards so that they don't overlap with the lipids. waters[*][*][*].move(0, 0, 28.5) write_once("Data Boundary") { 0.0 100 xlo xhi 0.0 100 ylo yhi -50 50 zlo zhi } water.lt000066400000000000000000000003321505070741300367410ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer/moltemplate_filesimport "martini.lt" #water molecules in MARTINI contain only one particle MW inherits MARTINI { #AtomID MolID AtomType Charge x y z write("Data Atoms") { $atom $mol @atom:P4 0 0 0 0 } } packmol_files/000077500000000000000000000000001505070741300343635ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayerREADME.txt000066400000000000000000000004251505070741300360620ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer/packmol_filesYou can use packmol to create a file containing the atomic coordinates for a system of coarse-grained lipids mixed with water using this command: If it takes too long for packmol to run, try lowering the tolerance. (tolerance 2.0 should work) packmol < mix_lipids+water.inp dopc.xyz000066400000000000000000000005341505070741300360660ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer/packmol_files12 DOPC Q0 0.596 0.518 2.453 Qa 0.413 0.591 2.167 Na 0.525 0.626 1.829 Na 0.749 0.434 1.795 C1 0.428 0.686 1.448 C3 0.395 0.491 1.197 C1 0.389 0.575 0.899 C1 0.423 0.497 0.555 C1 0.944 0.505 1.503 C3 0.906 0.476 1.192 C1 0.899 0.567 0.905 C1 0.921 0.637 0.557 mix_lipids+water.inp000066400000000000000000000016541505070741300403600ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer/packmol_files# # A mixture of coarse-grained (martini) DPPC (lipid) and water. # # All the atoms from diferent molecules will be separated at least 3.0 # Anstroms at the solution. tolerance 3.0 # minimal distance between atoms in different molecules # (you should also consider changing the "discale" # parameter. I think discale=1.0 by default.) seed 12345 # seed for random number generator # The file type of input and output files is XYZ filetype xyz # The name of the output file output system.xyz # DPPC (lipid) molecules and water molecules will be put in a box # defined by the minimum coordinates x, y and z = 0 0 0. and maximum # coordinates 100 100 100. (Box size: 100x100x100) structure dopc.xyz number 300 inside box 0.0 0.0 0.0 100.0 100.0 100.0 end structure structure water.xyz number 6000 inside box 0.0 0.0 0.0 100.0 100.0 100.0 end structure water.xyz000066400000000000000000000000241505070741300362550ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer/packmol_files1 water W 0 0 0 run.in.min000066400000000000000000000015541505070741300334760ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- thermo 5 thermo_style custom step temp pe etotal epair ebond eangle dump 1 all custom 1000 traj_min.lammpstrj id mol type x y z ix iy iz min_style sd min_modify dmax 0.1 minimize 1.0e-4 1.0e-6 100000 400000 write_data system_after_min.data run.in.npt000066400000000000000000000071431505070741300335140ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details.) # 2) You must minimize the coordinates using by running lammps witn # run.in.min # # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- #read_data "system.data" read_data "system_after_min.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- print "---------------------------------------------------------------------------" print "I often begin simulations at constant volume at high temperature use" print "Langevin dynamics and small timesteps to relax the system initially." print "(It seems more stable than Nose-Hoover. This is probably not necessary.)" print "Then I begin using a barostat to run simulations at high pressure." print "Over time, I gradually reduce both the temperature and pressure and" print "increase the timestep. Finally, I use an ordinary Nose-Hoover" print "barostat and thermostat to run simulations at the target conditions." print "---------------------------------------------------------------------------" dump dmNPTall all custom 10000 traj_npt_step1.lammpstrj id mol type x y z ix iy iz #(first, a short run at NVT conditions, to randomize the waters) # Run a short constant volume simulation at temperature 600K fix fxlan all langevin 600.0 600.0 1000 12345 fix fxnve all nve thermo 100 thermo_style custom step temp pe press vol etotal epair ebond eangle timestep 1.0 # (safer to use a small timestep initially) run 1000 timestep 3.0 run 1000 timestep 10.0 run 1000 unfix fxlan # Increase the damping time (reduce the friction (coupling) with the heat bath). fix fxlan all langevin 600.0 600.0 5000 12345 timestep 30.0 # (40.0 should be possible for lipid systems) run 20000 unfix fxnve unfix fxlan # Now run a simulation with a small timestep whose # temperature decreases from 600K to 450K and whose # pressure decreases from 200.0 to 100.0 barr. timestep 10.0 fix fxlan all langevin 600.0 450.0 10000 12345 # temp: 450 K fix fxnph all nph aniso 200.0 100.0 1000.0 couple xy drag 1.0 run 50000 unfix fxnph unfix fxlan # Now increase the timestep and run a simulation whose # temperature decreases from 450K to 300K and whose # pressure decreases from 100.0 to 1.0 barr. timestep 30.0 # (40.0 should be possible for lipid systems) fix fxlan all langevin 450.0 300.0 20000 12345 # temp: 450 K fix fxnph all nph aniso 100.0 1.0 1000.0 couple xy drag 1.0 run 100000 unfix fxnph unfix fxlan undump dmNPTall print "---------------------------------------------------------------------------" print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" print "---------------------------------------------------------------------------" velocity all zero linear # <- eliminate drift due to non-zero total momentum #fix 1 all momentum 1000 linear 1 1 1 # also works # temperature: 300 K, pressure: 1 barr fix fxnpt all npt temp 300.0 300.0 100.0 aniso 1.0 1.0 1000.0 drag 1.0 couple xy thermo 100 #thermo_modify flush yes dump dmNPTall all custom 10000 traj_npt_step2.lammpstrj id mol type x y z ix iy iz run 100000 write_data system_after_npt.data run.in.nvt000066400000000000000000000033011505070741300335120ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DOPC_bilayer# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details.) # 2) You must minimize the coordinates using by running lammps witn # run.in.min # 3) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier simulation #read_data "system.data" #read_data "system_after_min.data" read_data "system_after_npt.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- velocity all zero linear # <- eliminate drift due to non-zero total momentum #fix 1 all momentum 1000 linear 1 1 1 # also works timestep 30.0 # (40.0 should be possible for lipid systems) dump 1 all custom 20000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 100 thermo_style custom step temp pe etotal epair ebond eangle #thermo_modify flush yes run 10000000 write_data system_after_nvt.data moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer/000077500000000000000000000000001505070741300316335ustar00rootroot00000000000000README.txt000066400000000000000000000016021505070741300332510ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer This is an example of a coarse-grained DPPC lipid-bilayer (MARTINI model). Lipid orientation within the membrane was chosen randomly. (This was done using the "new random" command to select from versions of the lipid molecule which were rotated by different amounts around the Z axis. See the "system.lt" file for details.) It's probably a good idea to run the simulation for a few ns to allow the the orientation and position of the lipids to relax. step 1) To build the files which LAMMPS needs, follow the instructions in: README_setup.sh step 2) To run LAMMPS with these files, follow these instructions: README_run.sh ------- CITE ----------------------------- NOTE: We extracted the parameters in the MARTINI force field from the files distributed with the "EMC" tool. If you use these .lt files, please also cite: P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358. README_remove_irrelevant_info.sh000077500000000000000000000005041505070741300376720ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh README_run.sh000077500000000000000000000015331505070741300337360ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer# --- Running LAMMPS --- # -------- PREREQUISITES: -------- # The 2 files "run.in.min", "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min # minimization lmp_mpi -i run.in.npt # simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000014101505070741300342640ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055621505070741300353550ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5} pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75 Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate_files/000077500000000000000000000000001505070741300352615ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayerDPPC.lt000066400000000000000000000034121505070741300363500ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer/moltemplate_filesimport "martini.lt" DPPC inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:NC3 $mol:. @atom:Q0 1.0 0.485 0.515 2.472 $atom:PO4 $mol:. @atom:Qa -1.0 0.589 0.568 2.201 $atom:GL1 $mol:. @atom:Na 0.0 0.509 0.536 1.838 $atom:GL2 $mol:. @atom:Na 0.0 0.772 0.531 1.760 $atom:C1A $mol:. @atom:C1 0.0 0.396 0.476 1.453 $atom:C2A $mol:. @atom:C1 0.0 0.446 0.522 1.174 $atom:C3A $mol:. @atom:C1 0.0 0.421 0.596 0.897 $atom:C4A $mol:. @atom:C1 0.0 0.434 0.607 0.553 $atom:C1B $mol:. @atom:C1 0.0 0.922 0.644 1.490 $atom:C2B $mol:. @atom:C1 0.0 0.943 0.481 1.201 $atom:C3B $mol:. @atom:C1 0.0 0.926 0.607 0.904 $atom:C4B $mol:. @atom:C1 0.0 0.936 0.514 0.557 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:NC3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:C2A $bond:b6 $atom:C2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:GL2 $atom:C1B $bond:b9 $atom:C1B $atom:C2B $bond:b10 $atom:C2B $atom:C3B $bond:b11 $atom:C3B $atom:C4B } } DPPC.scale(10) # Convert nm to angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DPPC.move(-6.4825,-5.4975,-3.18) system.lt000066400000000000000000000041601505070741300371470ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer/moltemplate_filesimport "martini.lt" #(This file is located in moltemplate/force_fields/) import "water.lt" import "DPPC.lt" # The following command generates a lipid bilayer consisting of # 13 x 13 lipids in the XY plane, with a 7.6923 angstrom spacing: # #lipids = new DPPC [13].move(7.6923, 0, 0) # [13].move(0, 7.6923, 0) # [2].rot(180, 1, 0, 0) # # Unfortunately, all of the lipids will be pointing in the same direction. # Instead we use the "new random()" command to select from a list of # DPPC lipids that have been rotated by different amounts around the Z axis. # The "new random" command is discussed in chapter 8 of the moltemplate manual. lipids = new random([DPPC, DPPC.rot(18,0,0,1), DPPC.rot(36,0,0,1), DPPC.rot(54,0,0,1), DPPC.rot(72,0,0,1), DPPC.rot(90,0,0,1), DPPC.rot(108,0,0,1), DPPC.rot(126,0,0,1), DPPC.rot(144,0,0,1), DPPC.rot(162,0,0,1), DPPC.rot(180,0,0,1), DPPC.rot(198,0,0,1), DPPC.rot(216,0,0,1), DPPC.rot(234,0,0,1), DPPC.rot(252,0,0,1), DPPC.rot(270,0,0,1), DPPC.rot(288,0,0,1), DPPC.rot(306,0,0,1), DPPC.rot(324,0,0,1), DPPC.rot(342,0,0,1)], [0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05, 0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05], 123456) [13].move(7.6923, 0, 0) [13].move(0, 7.6923, 0) [2].rot(180, 1, 0, 0) # Now add some water molecules waters = new MW [25].move(4.0, 0, 0) [25].move(0, 4.0, 0) [13].move(0, 0, 4.23) # Move the waters upwards so that they don't overlap with the lipids. waters[*][*][*].move(0, 0, 22.4) write_once("Data Boundary") { 0.0 100.0 xlo xhi 0.0 100.0 ylo yhi -50.0 50.0 zlo zhi } water.lt000066400000000000000000000003321505070741300367420ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer/moltemplate_filesimport "martini.lt" #water molecules in MARTINI contain only one particle MW inherits MARTINI { #AtomID MolID AtomType Charge x y z write("Data Atoms") { $atom $mol @atom:P4 0 0 0 0 } } run.in.min000066400000000000000000000015541505070741300334770ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- thermo 5 thermo_style custom step temp pe etotal epair ebond eangle dump 1 all custom 1000 traj_min.lammpstrj id mol type x y z ix iy iz min_style sd min_modify dmax 0.1 minimize 1.0e-4 1.0e-6 100000 400000 write_data system_after_min.data run.in.npt000066400000000000000000000071431505070741300335150ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details.) # 2) You must minimize the coordinates using by running lammps witn # run.in.min # # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- #read_data "system.data" read_data "system_after_min.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- print "---------------------------------------------------------------------------" print "I often begin simulations at constant volume at high temperature use" print "Langevin dynamics and small timesteps to relax the system initially." print "(It seems more stable than Nose-Hoover. This is probably not necessary.)" print "Then I begin using a barostat to run simulations at high pressure." print "Over time, I gradually reduce both the temperature and pressure and" print "increase the timestep. Finally, I use an ordinary Nose-Hoover" print "barostat and thermostat to run simulations at the target conditions." print "---------------------------------------------------------------------------" dump dmNPTall all custom 10000 traj_npt_step1.lammpstrj id mol type x y z ix iy iz #(first, a short run at NVT conditions, to randomize the waters) # Run a short constant volume simulation at temperature 600K fix fxlan all langevin 600.0 600.0 1000 12345 fix fxnve all nve thermo 100 thermo_style custom step temp pe press vol etotal epair ebond eangle timestep 1.0 # (safer to use a small timestep initially) run 1000 timestep 3.0 run 1000 timestep 10.0 run 1000 unfix fxlan # Increase the damping time (reduce the friction (coupling) with the heat bath). fix fxlan all langevin 600.0 600.0 5000 12345 timestep 30.0 # (40.0 should be possible for lipid systems) run 20000 unfix fxnve unfix fxlan # Now run a simulation with a small timestep whose # temperature decreases from 600K to 450K and whose # pressure decreases from 200.0 to 100.0 barr. timestep 10.0 fix fxlan all langevin 600.0 450.0 10000 12345 # temp: 450 K fix fxnph all nph aniso 200.0 100.0 1000.0 couple xy drag 1.0 run 50000 unfix fxnph unfix fxlan # Now increase the timestep and run a simulation whose # temperature decreases from 450K to 300K and whose # pressure decreases from 100.0 to 1.0 barr. timestep 30.0 # (40.0 should be possible for lipid systems) fix fxlan all langevin 450.0 300.0 20000 12345 # temp: 450 K fix fxnph all nph aniso 100.0 1.0 1000.0 couple xy drag 1.0 run 100000 unfix fxnph unfix fxlan undump dmNPTall print "---------------------------------------------------------------------------" print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" print "---------------------------------------------------------------------------" velocity all zero linear # <- eliminate drift due to non-zero total momentum #fix 1 all momentum 1000 linear 1 1 1 # also works # temperature: 300 K, pressure: 1 barr fix fxnpt all npt temp 300.0 300.0 100.0 aniso 1.0 1.0 1000.0 drag 1.0 couple xy thermo 100 #thermo_modify flush yes dump dmNPTall all custom 10000 traj_npt_step2.lammpstrj id mol type x y z ix iy iz run 100000 write_data system_after_npt.data run.in.nvt000066400000000000000000000033011505070741300335130ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details.) # 2) You must minimize the coordinates using by running lammps witn # run.in.min # 3) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier simulation #read_data "system.data" #read_data "system_after_min.data" read_data "system_after_npt.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- velocity all zero linear # <- eliminate drift due to non-zero total momentum #fix 1 all momentum 1000 linear 1 1 1 # also works timestep 30.0 # (40.0 should be possible for lipid systems) dump 1 all custom 20000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 100 thermo_style custom step temp pe etotal epair ebond eangle #thermo_modify flush yes run 10000000 write_data system_after_nvt.data DPPC_bilayer_formation_PACKMOL/000077500000000000000000000000001505070741300350005ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examplesREADME.md000066400000000000000000000075611505070741300362700ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOLMARTINI bilayer formation =============================== This example of the formation of a coarse-grained DPPC lipid-bilayer uses the Martini force-field v2.0 (2013-10). In this example, the initial coordinates are generated by PACKMOL. If you prefer, there is also an example of a Martini DPPC bilayer which has been preassembled using moltemplate commands [here](../DPPC_bilayer_preformed/README.md). (That example does not require PACKMOL.) ### Images #### Video https://www.youtube.com/watch?v=vi5mYiWJRzc ### Details The simulation size and number of lipids and water molecules is specified in the [mix_lipids+water.inp](./packmol_files/mix_lipids+water.inp) and [system.lt](./moltemplate_files/system.lt) files. (The numbers in these files must agree.) The simulation contitions can be controlled by editing the [run.in.anneal](run.in.anneal) and [run.in.nvt](run.in.nvt) files. ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) ### WARNING: A flat membrane may fail to form There is at least a 77% chance it will get "stuck" in a conformation from which it cannot easily escape. Whenever simulating the process of self-assembly or nucleation and growth, it is common for the assembly process to begin in two or more different places simultaneously. When this happens, the two or more partially assembled membranes may fail to fuse into a single flat membrane. If the membrane fails to form for any reason, change the random seed and restart the simulation. (See below for instructions.) The membrane can fail to form for other reasons as well. For the the simulation to succeed in forming a flat planar membrane, the membrane membrane must form parallel to either the XY plane, YZ plane, or XY plane. (Recall that we are using periodic boundary conditions.) If it the lipids begin to form a membrane along any of the other "diagonal" crystallographic directions, such as the (110 direction ↔ x+y=constant direction), then they will never be able to form a closed flat surface. This is because there are not enough lipids in the box to stretch accross the simulation box along the 110 direction. Since there are 10 such planar directions with similarly surface area, there is only a 3/(10+3)=23% chance that the membrane will end up avoiding those and end up pointing in one of the the 3 "correct" directions (parallel to the the XY, YZ, or XZ planes). ### How to restart the simulation If the membrane forms incorrectly, you will have to restart the simulation using a different random seed. To change the outcome of the simulation change the "seed" variable set at the beginning of the "mix_lipids+water.inp" file (in the "packmol_files" directory). Then run PACKMOL and moltemplate.sh again to rebuild the LAMMPS input files (with new starting geometry), by following the instructions in the README_setup.sh file. Then run the simulation again. ### Simulation details To get the membrane to form in a reasonable amount of time, this example uses simulated annealing. (The simulation begins at a high temperature, followed by gradual cooling). See the "run.in.anneal" file for details. README_run.sh000077500000000000000000000027631505070741300371700ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL# --- Running LAMMPS --- # -------- PREREQUISITES: -------- # The 2 files "run.in.min", "run.in.anneal", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min # minimization lmp_mpi -i run.in.anneal # high->low temp annealing simulation to form the # bilayer. By the end of the simulation, the # system is now at T=300K, pressure=1bar # There is no guarantee that a lipid bilayer has formed. # Be sure to check that you have a smooth closed lipid bilayer before # proceeding. (To check what the membrane looks like, follow the instructions # in the "README_visualization" file.) # If the lipids are not in the shape of a well-formed membrane, # then change the PACKMOL random seed, rebuild the system, and run the # simulation again. (For details, see the "README.txt" file.) lmp_mpi -i run.in.nvt # simulation at constant volume (optional) # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.min #mpirun -np 4 lmp_mpi -i run.in.anneal #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000015551505070741300375220ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL # Create the coordinates of the atoms using PACKMOL cd packmol_files packmol < mix_lipids+water.inp mv -f system.xyz ../moltemplate_files/ cd .. # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh -xyz system.xyz system.lt # This will generate various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: Move the "log.cite" file (containing links to relevant papers). mv -f log.cite* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: # Delete the "system.xyz" file we created earlier with PACKMOL. rm -rf system.xyz cd ../ README_visualize.txt000066400000000000000000000055641505070741300406030ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.15} pbc box -shiftcenterrel {0.0 0.0 -0.15} -style tubes -width 0.75 Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) images/000077500000000000000000000000001505070741300362455ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOLDPPC_martini_LR.jpg000066400000000000000000000311531505070741300416200ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/imagesJFIFHHC     C    ^AHuu tRr9G;+KZiv,҇GlnFy&҇b0rsa 4au{Y?2umi\(s WaͰ5b3F. { 1!F`HЛ #sfk^!Ki'9z\Μ *:`Ii" =1)5Ѡ@\<"b[! 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HRSKH.SE9*ǹ[ކJyUv\ @>moltemplate_files/000077500000000000000000000000001505070741300405055ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOLDPPC.lt000066400000000000000000000034121505070741300415740ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/moltemplate_filesimport "martini.lt" DPPC inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:NC3 $mol:. @atom:Q0 1.0 0.485 0.515 2.472 $atom:PO4 $mol:. @atom:Qa -1.0 0.589 0.568 2.201 $atom:GL1 $mol:. @atom:Na 0.0 0.509 0.536 1.838 $atom:GL2 $mol:. @atom:Na 0.0 0.772 0.531 1.760 $atom:C1A $mol:. @atom:C1 0.0 0.396 0.476 1.453 $atom:C2A $mol:. @atom:C1 0.0 0.446 0.522 1.174 $atom:C3A $mol:. @atom:C1 0.0 0.421 0.596 0.897 $atom:C4A $mol:. @atom:C1 0.0 0.434 0.607 0.553 $atom:C1B $mol:. @atom:C1 0.0 0.922 0.644 1.490 $atom:C2B $mol:. @atom:C1 0.0 0.943 0.481 1.201 $atom:C3B $mol:. @atom:C1 0.0 0.926 0.607 0.904 $atom:C4B $mol:. @atom:C1 0.0 0.936 0.514 0.557 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:NC3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:C2A $bond:b6 $atom:C2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:GL2 $atom:C1B $bond:b9 $atom:C1B $atom:C2B $bond:b10 $atom:C2B $atom:C3B $bond:b11 $atom:C3B $atom:C4B } } DPPC.scale(10) # Convert nm to angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DPPC.move(-6.4825,-5.4975,-3.18) system.lt000066400000000000000000000013321505070741300423710ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/moltemplate_filesimport "water.lt" import "DPPC.lt" # The lipids and water must be listed instantiated in the same order # they appear in the packmol_files/mix_lipids+water.inp file: lipids = new DPPC[300] waters = new MW[6000] write_once("Data Boundary") { 0 100.0 xlo xhi 0 100.0 ylo yhi 0 100.0 zlo zhi } # OPTIONAL: Since we use PACKMOL in this example, create a file # (named "log.cite.packmol") containing a link to the PACKMOL paper. write_once("log.cite.packmol") { L. Martinez, R. Andrade, E. G. Birgin, J. M. Martinez, PACKMOL: A package for building initial configurations for molecular dynamics simulations. Journal of Computational Chemistry, 30:2157-2164,2009. https://doi.org/10.1002/jcc.21224 } water.lt000066400000000000000000000003321505070741300421660ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/moltemplate_filesimport "martini.lt" #water molecules in MARTINI contain only one particle MW inherits MARTINI { #AtomID MolID AtomType Charge x y z write("Data Atoms") { $atom $mol @atom:P4 0 0 0 0 } } packmol_files/000077500000000000000000000000001505070741300376105ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOLDPPC.xyz000066400000000000000000000004771505070741300411220ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_files12 DPPC Q0 9.09 9.83 0.75 Qa 5.68 7.31 0.00 Na 5.50 5.61 3.28 Na 6.65 2.22 3.04 C1 5.15 7.65 7.06 C1 7.91 7.17 10.54 C1 9.24 8.25 14.96 C1 12.19 11.75 16.38 C1 5.52 1.61 7.40 C1 6.53 2.26 12.25 C1 3.51 1.81 16.01 C1 0.00 0.00 18.19 README.txt000066400000000000000000000004251505070741300413070ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_filesYou can use packmol to create a file containing the atomic coordinates for a system of coarse-grained lipids mixed with water using this command: packmol < mix_lipids+water.inp If it takes too long for packmol to run, try lowering the tolerance. (tolerance 2.0 should work) mix_lipids+water.inp000066400000000000000000000016541505070741300436050ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_files# # A mixture of coarse-grained (martini) DPPC (lipid) and water. # # All the atoms from diferent molecules will be separated at least 3.0 # Anstroms at the solution. tolerance 2.5 # minimal distance between atoms in different molecules # (you should also consider changing the "discale" # parameter. I think discale=1.0 by default.) seed 123456 # seed for random number generator # The file type of input and output files is XYZ filetype xyz # The name of the output file output system.xyz # DPPC (lipid) molecules and water molecules will be put in a box # defined by the minimum coordinates x, y and z = 0 0 0. and maximum # coordinates 100 100 100. (Box size: 100x100x100) structure DPPC.xyz number 300 inside box 0.0 0.0 0.0 100.0 100.0 100.0 end structure structure water.xyz number 6000 inside box 0.0 0.0 0.0 100.0 100.0 100.0 end structure water.xyz000066400000000000000000000000241505070741300415020ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL/packmol_files1 water W 0 0 0 run.in.anneal000066400000000000000000000125041505070741300373730ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # 2) You must minimize the coordinates using by running lammps using: # lmp_mpi -i run.in.min (the name of your binary "lmp_mpi" may vary) # # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- #read_data "system.data" read_data "system_after_min.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- print "---------------------------------------------------------------------------" print " This protocol can probably be simplified. -Andrew 2021-2-22" print "---------------------------------------------------------------------------" print "---------------------------------------------------------------------------" print " Note: Turning off 1-3 interactions during equilibration. (Turn them on later)" print "---------------------------------------------------------------------------" special_bonds lj/coul 0 0 1 print "---------------------------------------------------------------------------" print "I often begin simulations at constant volume at high temperature use" print "Langevin dynamics and small timesteps to relax the system initially." print "(It seems more stable than Nose-Hoover. This is probably not necessary.)" print "Then I begin using a barostat to run simulations at high pressure." print "Over time, I gradually reduce both the temperature and pressure and" print "increase the timestep. Finally, I use an ordinary Nose-Hoover" print "barostat and thermostat to run simulations at the target conditions." print "---------------------------------------------------------------------------" dump dmall all custom 10000 traj_equib1.lammpstrj id mol type x y z ix iy iz #(first, a short run at NVT conditions, to randomize the waters) # Run a short constant volume simulation at temperature 600K fix fxlan all langevin 450.0 450.0 1000 12345 fix fxnve all nve thermo 100 thermo_style custom step temp pe press vol etotal epair ebond eangle timestep 1.0 # (safer to use a small timestep initially) run 1000 timestep 3.0 run 1000 timestep 10.0 run 1000 unfix fxlan # Increase the damping time (reduce the friction (coupling) with the heat bath). fix fxlan all langevin 450.0 450.0 5000 12345 # temp: 450 K timestep 30.0 # (40.0 should be possible for lipid systems) run 20000 unfix fxnve unfix fxlan undump dmall print "---------------------------------------------------------------------------" print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" print "---------------------------------------------------------------------------" velocity all zero linear # <- eliminate drift due to non-zero total momentum #fix 1 all momentum 1000 linear 1 1 1 # also works # temperature: 300 K, pressure: 1 barr fix fxnpt all npt temp 300.0 300.0 2000.0 iso 1.0 1.0 500.0 drag 1.0 dump dmAll all custom 5000 traj_equib2_npt.lammpstrj id mol type x y z ix iy iz run 30000 unfix fxnpt undump dmAll # Raise the temperature to a high temperature to dissolve (erase) # whatever structures have formed by this point. The purpose of the # previous simulations was to relax the system and choose a reasonable volume # before raising the temperature and running a simulation at NVT conditions. dump dmAll all custom 10000 traj_equib3_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 450.0 2000.0 tchain 1 run 10000 unfix fxnvt undump dmAll # Run the simulation at a high temperature and gradually cool it # until the lipid bilayer forms (which it hopefully does). # (I have to keep the volume constant (NVT) to prevent the water from boiling.) dump dmAll all custom 10000 traj_equib4_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 450.0 450.0 2000.0 tchain 1 run 1000000 unfix fxnvt undump dmAll print "---------------------------------------------------------------------------" print " Note: Turning ON 1-3 interactions again." print "---------------------------------------------------------------------------" special_bonds lj/coul 0 1 1 dump dmAll all custom 100 traj_equib5_min.lammpstrj id mol type x y z ix iy iz minimize 1.0e-4 1.0e-6 100000 400000 undump dmAll # Hopefully a bilayer has formed at this point. # (If not, run the equilibration simulation for longer.) # Now I lower the temperature back to 300K. # I should probably re-equilibrate the solvent pressure and surface tension # (Simulation under NPT conditions using "anisotropic" boundaries.) # (so that the surface tension in the plane is allowed to relax independently # of the water volume, perpendicular to the plane.) I do that now: # temperature: 300 K, pressure: 1 barr fix fxnpt all npt temp 450.0 300.0 30000.0 couple xy aniso 1.0 1.0 1000.0 drag 1 dump dmAll all custom 10000 traj_equib6_npt.lammpstrj id mol type x y z ix iy iz timestep 30.0 run 100000 unfix fxnpt undump dmAll write_data system_after_anneal.data run.in.min000066400000000000000000000016001505070741300367130ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- thermo 5 dump 1 all custom 1000 traj_equib0_min.lammpstrj id mol type x y z ix iy iz min_style sd min_modify dmax 0.01 minimize 1.0e-4 1.0e-6 100000 400000 write_data system_after_min.data run.in.nvt000066400000000000000000000033531505070741300367460ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/DPPC_bilayer_formation_PACKMOL# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # 2) You must minimize the coordinates using by running lammps: # lmp_mpi -i run.in.min (the name of your binary "lmp_mpi" may vary) # 3) You must equilibrate the system beforehand using "run.in.npt". # lmp_mpi -i run.in.npt # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier simulation #read_data "system.data" #read_data "system_after_min.data" read_data "system_after_anneal.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- velocity all zero linear # <- eliminate drift due to non-zero total momentum #fix 1 all momentum 1000 linear 1 1 1 # also works timestep 30.0 # (40.0 should be possible for lipid systems) thermo 100 #thermo_modify flush yes # Continue the simulation at constant volume (NVT) at 300K. dump dmAll all custom 10000 traj_nvt_300K.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 3000.0 tchain 1 run 10000000 write_data system_after_nvt.data MARTINI_molecule_files/000077500000000000000000000000001505070741300334715ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examplesBOLA.lt000066400000000000000000000067251505070741300345610ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" BOLA inherits MARTINI { # atomID molID atomTyle charge X Y Z # (guessing the coordinates, and scaling them manually) write('Data Atoms') { $atom:NC1 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 $atom:PO1 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 $atom:NC2 $mol:. @atom:Q0 1.0 1.000000 0.000000 6.000000 $atom:PO2 $mol:. @atom:Qa -1.0 1.000000 0.000000 5.000000 $atom:GL3 $mol:. @atom:Na 0.0 1.000000 0.000000 4.000000 $atom:GL4 $mol:. @atom:Na 0.0 1.000000 1.000000 4.000000 $atom:C1C $mol:. @atom:C1 0.0 1.000000 -1.000000 4.000000 $atom:C2C $mol:. @atom:C1 0.0 1.000000 -1.000000 3.000000 $atom:C3C $mol:. @atom:C1 0.0 1.000000 -1.000000 2.000000 $atom:C4C $mol:. @atom:C1 0.0 1.000000 -1.000000 1.000000 $atom:C1D $mol:. @atom:C1 0.0 1.000000 1.000000 3.000000 $atom:C2D $mol:. @atom:C1 0.0 1.000000 1.000000 2.000000 $atom:C3D $mol:. @atom:C1 0.0 1.000000 1.000000 1.000000 $atom:C4D $mol:. @atom:C1 0.0 1.000000 1.000000 0.000000 } # Note: The coordinates here are integers because we were using a text editor # and we just wanted an easy way to create non-overlapping coordinates # for the particles in these molecules. Later we will use the # .scale(4.7) command to convert these coordinates into Angstroms. # (The shape of the molecule will be unrealistic, but we can fix # that later during minimization.) write('Data Bond List') { $bond:b1 $atom:NC1 $atom:PO1 $bond:b2 $atom:PO1 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:C2A $bond:b6 $atom:C2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:GL2 $atom:C1B $bond:b9 $atom:C1B $atom:C2B $bond:b10 $atom:C2B $atom:C3B $bond:b11 $atom:C3B $atom:C4B $bond:b12 $atom:NC2 $atom:PO2 $bond:b13 $atom:PO2 $atom:GL3 $bond:b14 $atom:GL3 $atom:GL4 $bond:b15 $atom:GL3 $atom:C1C $bond:b16 $atom:C1C $atom:C2C $bond:b17 $atom:C2C $atom:C3C $bond:b18 $atom:C3C $atom:C4C $bond:b19 $atom:GL4 $atom:C1D $bond:b20 $atom:C1D $atom:C2D $bond:b21 $atom:C2D $atom:C3D $bond:b22 $atom:C3D $atom:C4D $bond:b23 $atom:C4A $atom:C4C $bond:b24 $atom:C4B $atom:C4D } } BOLA.scale(4.7) # Convert lattice (integer) coordinates into Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. BOLA.move(-5,-0.833333,2.35).rot(-45.0,0,0,1) BOLB.lt000066400000000000000000000066701505070741300345610ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" BOLB inherits MARTINI { # atomID molID atomTyle charge X Y Z # (guessing the coordinates, and scaling them manually) write('Data Atoms') { $atom:NC1 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 $atom:PO1 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 $atom:NC2 $mol:. @atom:Q0 1.0 1.000000 0.000000 6.000000 $atom:PO2 $mol:. @atom:Qa -1.0 1.000000 0.000000 5.000000 $atom:GL3 $mol:. @atom:Na 0.0 1.000000 0.000000 4.000000 $atom:GL4 $mol:. @atom:Na 0.0 1.000000 1.000000 4.000000 $atom:C1C $mol:. @atom:C1 0.0 1.000000 -1.000000 4.000000 $atom:C2C $mol:. @atom:C1 0.0 1.000000 -1.000000 3.000000 $atom:C3C $mol:. @atom:C1 0.0 1.000000 -1.000000 2.000000 $atom:C4C $mol:. @atom:C1 0.0 1.000000 -1.000000 1.000000 $atom:C1D $mol:. @atom:C1 0.0 1.000000 1.000000 3.000000 $atom:C2D $mol:. @atom:C1 0.0 1.000000 1.000000 2.000000 $atom:C3D $mol:. @atom:C1 0.0 1.000000 1.000000 1.000000 $atom:C4D $mol:. @atom:C1 0.0 1.000000 1.000000 0.000000 } # Note: The coordinates here are integers because we were using a text editor # and we just wanted an easy way to create non-overlapping coordinates # for the particles in these molecules. Later we will use the # .scale(4.7) command to convert these coordinates into Angstroms. # (The shape of the molecule will be unrealistic, but we can fix # that later during minimization.) write('Data Bond List') { $bond:b1 $atom:NC1 $atom:PO1 $bond:b2 $atom:PO1 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:C2A $bond:b6 $atom:C2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:GL2 $atom:C1B $bond:b9 $atom:C1B $atom:C2B $bond:b10 $atom:C2B $atom:C3B $bond:b11 $atom:C3B $atom:C4B $bond:b12 $atom:NC2 $atom:PO2 $bond:b13 $atom:PO2 $atom:GL3 $bond:b14 $atom:GL3 $atom:GL4 $bond:b15 $atom:GL3 $atom:C1C $bond:b16 $atom:C1C $atom:C2C $bond:b17 $atom:C2C $atom:C3C $bond:b18 $atom:C3C $atom:C4C $bond:b19 $atom:GL4 $atom:C1D $bond:b20 $atom:C1D $atom:C2D $bond:b21 $atom:C2D $atom:C3D $bond:b22 $atom:C3D $atom:C4D $bond:b23 $atom:C4A $atom:C4C } } BOLB.scale(4.7) # Convert lattice (integer) coordinates into Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. BOLB.move(-2.35,-0.391667,2.35).rot(-45.0,0,0,1) DAPC.lt000066400000000000000000000037271505070741300345520ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" DAPC inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:NC3 $mol:. @atom:Q0 1.0 0.566 0.559 2.614 $atom:PO4 $mol:. @atom:Qa -1.0 0.464 0.444 2.297 $atom:GL1 $mol:. @atom:Na 0.0 0.486 0.539 1.967 $atom:GL2 $mol:. @atom:Na 0.0 0.766 0.678 1.938 $atom:D1A $mol:. @atom:C4 0.0 0.360 0.508 1.627 $atom:D2A $mol:. @atom:C4 0.0 0.446 0.509 1.339 $atom:D3A $mol:. @atom:C4 0.0 0.422 0.485 1.047 $atom:D4A $mol:. @atom:C4 0.0 0.474 0.570 0.752 $atom:C5A $mol:. @atom:C1 0.0 0.390 0.478 0.404 $atom:D1B $mol:. @atom:C4 0.0 0.917 0.470 1.666 $atom:D2B $mol:. @atom:C4 0.0 0.937 0.498 1.346 $atom:D3B $mol:. @atom:C4 0.0 0.920 0.584 1.055 $atom:D4B $mol:. @atom:C4 0.0 0.975 0.647 0.749 $atom:C5B $mol:. @atom:C1 0.0 0.898 0.557 0.399 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:NC3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:D1A $bond:b5 $atom:D1A $atom:D2A $bond:b6 $atom:D2A $atom:D3A $bond:b7 $atom:D3A $atom:D4A $bond:b8 $atom:D4A $atom:C5A $bond:b9 $atom:GL2 $atom:D1B $bond:b10 $atom:D1B $atom:D2B $bond:b11 $atom:D2B $atom:D3B $bond:b12 $atom:D3B $atom:D4B $bond:b13 $atom:D4B $atom:C5B } } DAPC.scale(10) # Convert nm to Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DAPC.move(-6.44357,-5.37571,-1.64) DHPC.lt000066400000000000000000000032501505070741300345500ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" DHPC inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 } # Note: The coordinates here are integers because we were using a text editor # and we just wanted an easy way to create non-overlapping coordinates # for the particles in these molecules. Later we will use the # .scale(4.7) command to convert these coordinates into Angstroms. # (The shape of the molecule will be unrealistic, but we can fix # that later during minimization.) write('Data Bond List') { $bond:b1 $atom:NC3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:C2A $bond:b6 $atom:GL2 $atom:C1B $bond:b7 $atom:C1B $atom:C2B } } DHPC.scale(4.7) # Convert lattice (integer) coordinates into Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DHPC.move(-0,-0.5875,-7.65).rot(-30.0,0,0,1)DHPE.lt000066400000000000000000000033511505070741300345540ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" DHPE inherits MARTINI { # atomID molID atomTyle charge X Y Z # (guessing the coordinates, and scaling them manually) write('Data Atoms') { $atom:NH3 $mol:. @atom:Qd 1.0 0.000000 0.000000 6.000000 $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 } # Note: The coordinates here are integers because we were using a text editor # and we just wanted an easy way to create non-overlapping coordinates # for the particles in these molecules. Later we will use the # .scale(4.7) command to convert these coordinates into Angstroms. # (The shape of the molecule will be unrealistic, but we can fix # that later during minimization.) write('Data Bond List') { $bond:b1 $atom:NH3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:C2A $bond:b6 $atom:GL2 $atom:C1B $bond:b7 $atom:C1B $atom:C2B } } DHPE.scale(4.7) # Convert lattice (integer) coordinates into Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DHPE.move(-0,-0.5875,-7.15).rot(-30.0,0,0,1) DLPC.lt000066400000000000000000000030771505070741300345630ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" DLPC inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:NC3 $mol:. @atom:Q0 1.0 0.556 0.486 2.340 $atom:PO4 $mol:. @atom:Qa -1.0 0.522 0.626 2.022 $atom:GL1 $mol:. @atom:Na 0.0 0.484 0.520 1.678 $atom:GL2 $mol:. @atom:Na 0.0 0.793 0.572 1.640 $atom:C1A $mol:. @atom:C1 0.0 0.415 0.488 1.322 $atom:C2A $mol:. @atom:C1 0.0 0.388 0.510 1.025 $atom:C3A $mol:. @atom:C1 0.0 0.395 0.529 0.684 $atom:C1B $mol:. @atom:C1 0.0 0.959 0.570 1.354 $atom:C2B $mol:. @atom:C1 0.0 0.885 0.638 1.043 $atom:C3B $mol:. @atom:C1 0.0 0.911 0.531 0.691 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:NC3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:C2A $bond:b6 $atom:C2A $atom:C3A $bond:b7 $atom:GL2 $atom:C1B $bond:b8 $atom:C1B $atom:C2B $bond:b9 $atom:C2B $atom:C3B } } DLPC.scale(10) # Convert nm to Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DLPC.move(-6.308,-5.47,-4.49) DLPE.lt000066400000000000000000000031031505070741300345530ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" DLPE inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:NH3 $mol:. @atom:Qd 1.0 0.523 0.508 2.312 $atom:PO4 $mol:. @atom:Qa -1.0 0.457 0.463 2.011 $atom:GL1 $mol:. @atom:Na 0.0 0.535 0.471 1.678 $atom:GL2 $mol:. @atom:Na 0.0 0.755 0.669 1.650 $atom:C1A $mol:. @atom:C1 0.0 0.393 0.605 1.310 $atom:C2A $mol:. @atom:C1 0.0 0.413 0.565 1.032 $atom:C3A $mol:. @atom:C1 0.0 0.436 0.548 0.704 $atom:C1B $mol:. @atom:C1 0.0 0.933 0.534 1.346 $atom:C2B $mol:. @atom:C1 0.0 0.917 0.629 1.043 $atom:C3B $mol:. @atom:C1 0.0 0.945 0.494 0.714 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:NH3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:C2A $bond:b6 $atom:C2A $atom:C3A $bond:b7 $atom:GL2 $atom:C1B $bond:b8 $atom:C1B $atom:C2B $bond:b9 $atom:C2B $atom:C3B } } DLPE.scale(10) # Convert nm to Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DLPE.move(-6.307,-5.486,-4.69) DOPC.lt000066400000000000000000000035011505070741300345560ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" #(This file is located in moltemplate/force_fields/) DOPC inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:NC3 $mol:. @atom:Q0 1.0 0.596 0.518 2.453 $atom:PO4 $mol:. @atom:Qa -1.0 0.413 0.591 2.167 $atom:GL1 $mol:. @atom:Na 0.0 0.525 0.626 1.829 $atom:GL2 $mol:. @atom:Na 0.0 0.749 0.434 1.795 $atom:C1A $mol:. @atom:C1 0.0 0.428 0.686 1.448 $atom:D2A $mol:. @atom:C3 0.0 0.395 0.491 1.197 $atom:C3A $mol:. @atom:C1 0.0 0.389 0.575 0.899 $atom:C4A $mol:. @atom:C1 0.0 0.423 0.497 0.555 $atom:C1B $mol:. @atom:C1 0.0 0.944 0.505 1.503 $atom:D2B $mol:. @atom:C3 0.0 0.906 0.476 1.192 $atom:C3B $mol:. @atom:C1 0.0 0.899 0.567 0.905 $atom:C4B $mol:. @atom:C1 0.0 0.921 0.637 0.557 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:NC3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:D2A $bond:b6 $atom:D2A $atom:C3A $bond:b9 $atom:C3A $atom:C4A $bond:b10 $atom:GL2 $atom:C1B $bond:b11 $atom:C1B $atom:D2B $bond:b12 $atom:D2B $atom:C3B $bond:b13 $atom:C3B $atom:C4B } } DOPC.scale(10) # Convert nm to angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DOPC.move(-6.32333,-5.5025,-3.2) DOPE.lt000066400000000000000000000034111505070741300345600ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" DOPE inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:NH3 $mol:. @atom:Qd 1.0 0.551 0.470 2.458 $atom:PO4 $mol:. @atom:Qa -1.0 0.546 0.626 2.182 $atom:GL1 $mol:. @atom:Na 0.0 0.528 0.592 1.831 $atom:GL2 $mol:. @atom:Na 0.0 0.808 0.524 1.774 $atom:C1A $mol:. @atom:C1 0.0 0.397 0.568 1.465 $atom:D2A $mol:. @atom:C3 0.0 0.436 0.417 1.187 $atom:C3A $mol:. @atom:C1 0.0 0.438 0.544 0.903 $atom:C4A $mol:. @atom:C1 0.0 0.452 0.543 0.554 $atom:C1B $mol:. @atom:C1 0.0 0.955 0.563 1.486 $atom:D2B $mol:. @atom:C3 0.0 0.889 0.663 1.193 $atom:C3B $mol:. @atom:C1 0.0 0.951 0.528 0.911 $atom:C4B $mol:. @atom:C1 0.0 0.963 0.530 0.556 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:NC3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:D2A $bond:b6 $atom:D2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:GL2 $atom:C1B $bond:b9 $atom:C1B $atom:D2B $bond:b10 $atom:D2B $atom:C3B $bond:b11 $atom:C3B $atom:C4B } } DOPE.scale(10) # Convert nm to Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DOPE.move(-6.595,-5.47333,-3.19) DOPG.lt000066400000000000000000000034121505070741300345630ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" DOPG inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:GL0 $mol:. @atom:P4 0.0 0.510 0.547 2.484 $atom:PO4 $mol:. @atom:Qa -1.0 0.557 0.450 2.156 $atom:GL1 $mol:. @atom:Na 0.0 0.475 0.603 1.834 $atom:GL2 $mol:. @atom:Na 0.0 0.774 0.662 1.768 $atom:C1A $mol:. @atom:C1 0.0 0.337 0.509 1.478 $atom:D2A $mol:. @atom:C3 0.0 0.482 0.634 1.190 $atom:C3A $mol:. @atom:C1 0.0 0.401 0.486 0.902 $atom:C4A $mol:. @atom:C1 0.0 0.468 0.569 0.543 $atom:C1B $mol:. @atom:C1 0.0 0.893 0.507 1.499 $atom:D2B $mol:. @atom:C3 0.0 0.985 0.539 1.202 $atom:C3B $mol:. @atom:C1 0.0 0.905 0.527 0.896 $atom:C4B $mol:. @atom:C1 0.0 0.980 0.627 0.549 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:GL0 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:D2A $bond:b6 $atom:D2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:GL2 $atom:C1B $bond:b9 $atom:C1B $atom:D2B $bond:b10 $atom:D2B $atom:C3B $bond:b11 $atom:C3B $atom:C4B } } DOPG.scale(10) # Convert nm to Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DOPG.move(-6.4725,-5.55,-3.08) DOPS.lt000066400000000000000000000034171505070741300346040ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" DOPS inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:CNO $mol:. @atom:P5 0.0 0.529 0.555 2.503 $atom:PO4 $mol:. @atom:Qa -1.0 0.488 0.431 2.145 $atom:GL1 $mol:. @atom:Na 0.0 0.540 0.568 1.828 $atom:GL2 $mol:. @atom:Na 0.0 0.855 0.628 1.813 $atom:C1A $mol:. @atom:C1 0.0 0.411 0.565 1.495 $atom:D2A $mol:. @atom:C3 0.0 0.370 0.690 1.155 $atom:C3A $mol:. @atom:C1 0.0 0.451 0.410 0.923 $atom:C4A $mol:. @atom:C1 0.0 0.477 0.460 0.523 $atom:C1B $mol:. @atom:C1 0.0 0.951 0.445 1.499 $atom:D2B $mol:. @atom:C3 0.0 0.858 0.501 1.182 $atom:C3B $mol:. @atom:C1 0.0 0.905 0.701 0.911 $atom:C4B $mol:. @atom:C1 0.0 0.960 0.639 0.524 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:CNO $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:D2A $bond:b6 $atom:D2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:GL2 $atom:C1B $bond:b9 $atom:C1B $atom:D2B $bond:b10 $atom:D2B $atom:C3B $bond:b11 $atom:C3B $atom:C4B } } DOPS.scale(10) # Convert nm to Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DOPS.move(-6.49583,-5.49417,-2.88) DPPC.lt000066400000000000000000000034121505070741300345600ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" DPPC inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:NC3 $mol:. @atom:Q0 1.0 0.485 0.515 2.472 $atom:PO4 $mol:. @atom:Qa -1.0 0.589 0.568 2.201 $atom:GL1 $mol:. @atom:Na 0.0 0.509 0.536 1.838 $atom:GL2 $mol:. @atom:Na 0.0 0.772 0.531 1.760 $atom:C1A $mol:. @atom:C1 0.0 0.396 0.476 1.453 $atom:C2A $mol:. @atom:C1 0.0 0.446 0.522 1.174 $atom:C3A $mol:. @atom:C1 0.0 0.421 0.596 0.897 $atom:C4A $mol:. @atom:C1 0.0 0.434 0.607 0.553 $atom:C1B $mol:. @atom:C1 0.0 0.922 0.644 1.490 $atom:C2B $mol:. @atom:C1 0.0 0.943 0.481 1.201 $atom:C3B $mol:. @atom:C1 0.0 0.926 0.607 0.904 $atom:C4B $mol:. @atom:C1 0.0 0.936 0.514 0.557 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:NC3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:C2A $bond:b6 $atom:C2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:GL2 $atom:C1B $bond:b9 $atom:C1B $atom:C2B $bond:b10 $atom:C2B $atom:C3B $bond:b11 $atom:C3B $atom:C4B } } DPPC.scale(10) # Convert nm to angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DPPC.move(-6.4825,-5.4975,-3.18) DPPE.lt000066400000000000000000000034171505070741300345670ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" DPPE inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:NH3 $mol:. @atom:Qd 1.0 0.661 0.516 2.470 $atom:PO4 $mol:. @atom:Qa -1.0 0.366 0.541 2.169 $atom:GL1 $mol:. @atom:Na 0.0 0.474 0.578 1.822 $atom:GL2 $mol:. @atom:Na 0.0 0.782 0.642 1.834 $atom:C1A $mol:. @atom:C1 0.0 0.359 0.556 1.498 $atom:C2A $mol:. @atom:C1 0.0 0.419 0.532 1.179 $atom:C3A $mol:. @atom:C1 0.0 0.471 0.476 0.877 $atom:C4A $mol:. @atom:C1 0.0 0.461 0.629 0.523 $atom:C1B $mol:. @atom:C1 0.0 0.916 0.482 1.520 $atom:C2B $mol:. @atom:C1 0.0 0.911 0.555 1.202 $atom:C3B $mol:. @atom:C1 0.0 0.977 0.547 0.890 $atom:C4B $mol:. @atom:C1 0.0 0.953 0.463 0.517 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:NH3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:C2A $bond:b6 $atom:C2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:GL2 $atom:C1B $bond:b9 $atom:C1B $atom:C2B $bond:b10 $atom:C2B $atom:C3B $bond:b11 $atom:C3B $atom:C4B } } DPPE.scale(10) # Convert nm to Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DPPE.move(-6.45833,-5.43083,-2.82) DSPC.lt000066400000000000000000000045501505070741300345670ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" DSPC inherits MARTINI { # atomID molID atomTyle charge X Y Z # (guessing the coordinates, and scaling them manually) write('Data Atoms') { $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 $atom:C5A $mol:. @atom:C1 0.0 0.000000 -1.000000 0.000000 $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 $atom:C5B $mol:. @atom:C1 0.0 0.000000 1.000000 -1.000000 } # Note: The coordinates here are integers because we were using a text editor # and we just wanted an easy way to create non-overlapping coordinates # for the particles in these molecules. Later we will use the # .scale(4.7) command to convert these coordinates into Angstroms. # (The shape of the molecule will be unrealistic, but we can fix # that later during minimization.) write('Data Bond List') { $bond:b1 $atom:NC3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:C2A $bond:b6 $atom:C2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:C4A $atom:C5A $bond:b9 $atom:GL2 $atom:C1B $bond:b10 $atom:C1B $atom:C2B $bond:b11 $atom:C2B $atom:C3B $bond:b12 $atom:C3B $atom:C4B $bond:b13 $atom:C4B $atom:C5B } } DSPC.scale(4.7) # convert integer coordinates into Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DSPC.move(-0,-0.335714,7.05).rot(-30.0,0,0,1) DSPE.lt000066400000000000000000000044631505070741300345740ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" DSPE inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:NH3 $mol:. @atom:Qd 1.0 0.000000 0.000000 6.000000 $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 $atom:C5A $mol:. @atom:C1 0.0 0.000000 -1.000000 0.000000 $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 $atom:C5B $mol:. @atom:C1 0.0 0.000000 1.000000 -1.000000 } # Note: The coordinates here are integers because we were using a text editor # and we just wanted an easy way to create non-overlapping coordinates # for the particles in these molecules. Later we will use the # .scale(4.7) command to convert these coordinates into Angstroms. # (The shape of the molecule will be unrealistic, but we can fix # that later during minimization.) write('Data Bond List') { $bond:b1 $atom:NH3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:C2A $bond:b6 $atom:C2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:C4A $atom:C5A $bond:b9 $atom:GL2 $atom:C1B $bond:b10 $atom:C1B $atom:C2B $bond:b11 $atom:C2B $atom:C3B $bond:b12 $atom:C3B $atom:C4B $bond:b13 $atom:C4B $atom:C5B } } DSPE.scale(4.7) # convert integer coordinates into Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DSPE.move(-0,-0.714286,12.35).rot(30.0,0,0,1) DUPC.lt000066400000000000000000000042161505070741300345700ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" DUPC inherits MARTINI { # atomID molID atomTyle charge X Y Z # (guessing the coordinates, and scaling them manually) write('Data Atoms') { $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 $atom:GL1 $mol:. @atom:Na 0.0 0.000000 0.000000 4.000000 $atom:GL2 $mol:. @atom:Na 0.0 0.000000 1.000000 4.000000 $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 $atom:E2A $mol:. @atom:C41 0.0 0.000000 -1.000000 3.000000 $atom:D3A $mol:. @atom:C4 0.0 0.000000 -1.000000 2.000000 $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 $atom:C1B $mol:. @atom:C1 0.0 0.000000 1.000000 3.000000 $atom:F2B $mol:. @atom:C42 0.0 0.000000 1.000000 2.000000 $atom:D3B $mol:. @atom:C4 0.0 0.000000 1.000000 1.000000 $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 } # Note: The coordinates here are integers because we were using a text editor # and we just wanted an easy way to create non-overlapping coordinates # for the particles in these molecules. Later we will use the # .scale(4.7) command to convert these coordinates into Angstroms. # (The shape of the molecule will be unrealistic, but we can fix # that later during minimization.) write('Data Bond List') { $bond:b1 $atom:NC3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:E2A $bond:b6 $atom:E2A $atom:D3A $bond:b7 $atom:D3A $atom:C4A $bond:b8 $atom:GL2 $atom:C1B $bond:b9 $atom:C1B $atom:F2B $bond:b10 $atom:F2B $atom:D3B $bond:b11 $atom:D3B $atom:C4B } } DUPC.scale(4.7) # Convert integer coordinates into Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. DUPC.move(-0,-0.391667,2.35).rot(30.0,0,0,1) POPC.lt000066400000000000000000000034141505070741300345750ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" POPC inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:NC3 $mol:. @atom:Q0 1.0 0.561 0.534 2.457 $atom:PO4 $mol:. @atom:Qa -1.0 0.435 0.553 2.166 $atom:GL1 $mol:. @atom:Na 0.0 0.478 0.512 1.813 $atom:GL2 $mol:. @atom:Na 0.0 0.778 0.470 1.805 $atom:C1A $mol:. @atom:C1 0.0 0.415 0.469 1.422 $atom:D2A $mol:. @atom:C3 0.0 0.451 0.703 1.201 $atom:C3A $mol:. @atom:C1 0.0 0.412 0.577 0.903 $atom:C4A $mol:. @atom:C1 0.0 0.415 0.606 0.559 $atom:C1B $mol:. @atom:C1 0.0 0.938 0.611 1.512 $atom:C2B $mol:. @atom:C1 0.0 0.919 0.457 1.196 $atom:C3B $mol:. @atom:C1 0.0 0.924 0.591 0.907 $atom:C4B $mol:. @atom:C1 0.0 0.927 0.557 0.559 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:NC3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:D2A $bond:b6 $atom:D2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:GL2 $atom:C1B $bond:b9 $atom:C1B $atom:C2B $bond:b10 $atom:C2B $atom:C3B $bond:b11 $atom:C3B $atom:C4B } } POPC.scale(10) # Convert nm to Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. POPC.move(-6.3775,-5.53333,-3.24) POPE.lt000066400000000000000000000034111505070741300345740ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" POPE inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:NH3 $mol:. @atom:Qd 1.0 0.641 0.577 2.464 $atom:PO4 $mol:. @atom:Qa -1.0 0.418 0.543 2.154 $atom:GL1 $mol:. @atom:Na 0.0 0.500 0.593 1.818 $atom:GL2 $mol:. @atom:Na 0.0 0.804 0.535 1.822 $atom:C1A $mol:. @atom:C1 0.0 0.377 0.595 1.479 $atom:D2A $mol:. @atom:C3 0.0 0.495 0.498 1.182 $atom:C3A $mol:. @atom:C1 0.0 0.418 0.660 0.899 $atom:C4A $mol:. @atom:C1 0.0 0.448 0.518 0.542 $atom:C1B $mol:. @atom:C1 0.0 0.925 0.442 1.498 $atom:C2B $mol:. @atom:C1 0.0 0.985 0.564 1.204 $atom:C3B $mol:. @atom:C1 0.0 0.907 0.473 0.900 $atom:C4B $mol:. @atom:C1 0.0 0.968 0.530 0.537 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:NH3 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:D2A $bond:b6 $atom:D2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:GL2 $atom:C1B $bond:b9 $atom:C1B $atom:C2B $bond:b10 $atom:C2B $atom:C3B $bond:b11 $atom:C3B $atom:C4B } } POPE.scale(10) # Convert nm to Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. POPE.move(-6.57167,-5.44,-3.02) POPG.lt000066400000000000000000000034131505070741300346000ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" POPG inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:GL0 $mol:. @atom:P4 0.0 0.601 0.560 2.480 $atom:PO4 $mol:. @atom:Qa -1.0 0.501 0.608 2.161 $atom:GL1 $mol:. @atom:Na 0.0 0.534 0.516 1.827 $atom:GL2 $mol:. @atom:Na 0.0 0.813 0.629 1.783 $atom:C1A $mol:. @atom:C1 0.0 0.381 0.522 1.477 $atom:D2A $mol:. @atom:C3 0.0 0.502 0.645 1.187 $atom:C3A $mol:. @atom:C1 0.0 0.442 0.489 0.901 $atom:C4A $mol:. @atom:C1 0.0 0.397 0.635 0.555 $atom:C1B $mol:. @atom:C1 0.0 0.948 0.614 1.482 $atom:C2B $mol:. @atom:C1 0.0 0.968 0.454 1.207 $atom:C3B $mol:. @atom:C1 0.0 0.958 0.520 0.898 $atom:C4B $mol:. @atom:C1 0.0 0.896 0.515 0.542 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:GL0 $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:D2A $bond:b6 $atom:D2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:GL2 $atom:C1B $bond:b9 $atom:C1B $atom:C2B $bond:b10 $atom:C2B $atom:C3B $bond:b11 $atom:C3B $atom:C4B } } POPG.scale(10) # Convert nm to Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. POPG.move(-6.6175,-5.58917,-3.07) POPS.lt000066400000000000000000000034131505070741300346140ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" POPS inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:CNO $mol:. @atom:P5 0.0 0.612 0.590 2.506 $atom:PO4 $mol:. @atom:Qa -1.0 0.497 0.582 2.177 $atom:GL1 $mol:. @atom:Na 0.0 0.517 0.589 1.823 $atom:GL2 $mol:. @atom:Na 0.0 0.843 0.573 1.782 $atom:C1A $mol:. @atom:C1 0.0 0.383 0.633 1.484 $atom:D2A $mol:. @atom:C3 0.0 0.419 0.429 1.206 $atom:C3A $mol:. @atom:C1 0.0 0.440 0.530 0.892 $atom:C4A $mol:. @atom:C1 0.0 0.441 0.611 0.527 $atom:C1B $mol:. @atom:C1 0.0 0.937 0.511 1.490 $atom:C2B $mol:. @atom:C1 0.0 0.917 0.474 1.186 $atom:C3B $mol:. @atom:C1 0.0 0.938 0.627 0.897 $atom:C4B $mol:. @atom:C1 0.0 0.947 0.502 0.530 } # Note: The coordinates here are in nm, but later on we use the .scale(10) # function to convert them into Angstroms. (We do this because the # "units real" command in "martini.lt" tells LAMMPS to use angstroms.) write('Data Bond List') { $bond:b1 $atom:CNO $atom:PO4 $bond:b2 $atom:PO4 $atom:GL1 $bond:b3 $atom:GL1 $atom:GL2 $bond:b4 $atom:GL1 $atom:C1A $bond:b5 $atom:C1A $atom:D2A $bond:b6 $atom:D2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:GL2 $atom:C1B $bond:b9 $atom:C1B $atom:C2B $bond:b10 $atom:C2B $atom:C3B $bond:b11 $atom:C3B $atom:C4B } } POPS.scale(10) # Convert nm to Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. POPS.move(-6.57583,-5.5425,-2.92) PPCS.lt000066400000000000000000000041211505070741300345750ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" PPCS inherits MARTINI { # atomID molID atomTyle charge X Y Z write('Data Atoms') { $atom:NC3 $mol:. @atom:Q0 1.0 0.000000 0.000000 6.000000 $atom:PO4 $mol:. @atom:Qa -1.0 0.000000 0.000000 5.000000 $atom:CNO $mol:. @atom:P5 0.0 0.000000 0.000000 4.000000 $atom:CN1 $mol:. @atom:P1 0.0 0.000000 1.000000 4.000000 $atom:C1A $mol:. @atom:C1 0.0 0.000000 -1.000000 4.000000 $atom:C2A $mol:. @atom:C1 0.0 0.000000 -1.000000 3.000000 $atom:C3A $mol:. @atom:C1 0.0 0.000000 -1.000000 2.000000 $atom:C4A $mol:. @atom:C1 0.0 0.000000 -1.000000 1.000000 $atom:D1B $mol:. @atom:C3 0.0 0.000000 1.000000 3.000000 $atom:C2B $mol:. @atom:C1 0.0 0.000000 1.000000 2.000000 $atom:C3B $mol:. @atom:C1 0.0 0.000000 1.000000 1.000000 $atom:C4B $mol:. @atom:C1 0.0 0.000000 1.000000 0.000000 } # Note: The coordinates here are integers because we were using a text editor # and we just wanted an easy way to create non-overlapping coordinates # for the particles in these molecules. Later we will use the # .scale(4.7) command to convert these coordinates into Angstroms. # (The shape of the molecule will be unrealistic, but we can fix # that later during minimization.) write('Data Bond List') { $bond:b1 $atom:NC3 $atom:PO4 $bond:b2 $atom:PO4 $atom:CNO $bond:b3 $atom:CNO $atom:CN1 $bond:b4 $atom:CNO $atom:C1A $bond:b5 $atom:C1A $atom:C2A $bond:b6 $atom:C2A $atom:C3A $bond:b7 $atom:C3A $atom:C4A $bond:b8 $atom:CN1 $atom:D1B $bond:b9 $atom:D1B $atom:C2B $bond:b10 $atom:C2B $atom:C3B $bond:b11 $atom:C3B $atom:C4B } } PPCS.scale(4.7) # Convert integer coordinates to Angstroms # Optional: Move the molecule to a convenient location for buildling a bilayer: # Center the molecule in the X,Y directions and set the min Z value. PPCS.move(0,-0.833333,2.35).rot(-30.0,0,0,1) README.txt000066400000000000000000000071071505070741300351740ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesThis directory contains many .LT files molecules which have been parameterized with the MARTINI force field and converted into moltemplate format. ------- CITE ----------------------------- NOTE: We extracted the parameters in the MARTINI force field from the files distributed with the "EMC" tool. If you use these .lt files, please also cite: P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358. --------------------------------------------- THESE FILES HAVE NOT BEEN CAREFULLY TESTED. PLEASE REPORT BROKEN EXAMPLES TO: jewett.aij -at- gmail.com, or report issues at github.com/jewettaij/moltemplate --------------------------------------------- PLEASE SHARE ANY NEW EXAMPLES YOU CREATE WITH THE COMMUNITY, either by emailing: jewett.aij -at- gmail.com, or a pull request at github.com/jewettaij/moltemplate --------------------------------------------- How to use these files: Look at the "DOPC_bilayer_preformed" example. In particular, look at the "moltemplate_files/system.lt" file. This example contains only one kind of lipid, but you can create a mixture by replacing the "lipids = new DPPC" command with a command like: lipids = new random([DPPC, DSPC], [195,195], 1234) ----- comments ----- Several of the examples in the "MARTINI_examples" directory are limited to only one kind of lipid. In these examples, the force field parameters were hard coded inside the definition of the lipid molecule (specifically, the DPPC.lt file). This makes the examples slightly easier to read and understand because everything is contained in the same file, but not useful for general use. This directory, on the other hand, contains more general .LT files useful for building multi-component membranes with multiple types of lipids and sterols. Because most of these molecules share many of the the same atom types and force field parameters, all of this information has been saved in a separate file, "martini.lt", which is located in the "moltemplate/force_fields" subdirectory (distributed with moltemplate). The conversion to MOLTEMPLATE (.LT) format was done by David Stelter and Saeed Momeni Bashusqeh, converting the EMC files distributed by Pieter J. in 't Veld. --- Generalizing to other Lipids --- More Lipids and Sterols can be downloaded at: http://cgmartini.nl/index.php/force-field-parameters/lipids (http://cgmartini.nl) in gromacs .itp and .GRO formats and converted into moltemplate format. For inspiration how this should be done, download the DPPC molecule files from http://cgmartini.nl/index.php/force-field-parameters/lipids2/351-lipid.html?dir=PC&lipid=DOPC and compare these files with the DOPC.lt file in this directory. We copied the coordinates from the DOPC.gro file into the DOPC.lt file, and (attempted to) make sure that the atom types matched the atom types in the "martini.lt" file (which should also match the names in the .ITP files). --- Generalizing to other kinds of molecules (eg. amino acids --- The "martini.lt" file currently only contains the definitions of atoms used to simulate lipids and sterols. To simulate other molecules such as proteins using the MARTINI force field, you will need to create a more comprehensive "martini.lt" file which includes these new particle types. One way to do that is to download the .PRM files (EMC format) for the molecule types you are interested in, and include them in the list of .PRM files when you run the "emcprm2lt.py" conversion script. For more details how this can be done, go to the "force_field" subdirectory and look for the "martini.lt" file. Additional .PRM files are located in the "martini" subdirectory in that folder. ion_CA+.lt000066400000000000000000000003101505070741300352270ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" # The CA2+ ion (MARTINI model) CA2pIon inherits MARTINI { # AtomID MolID AtomType Charge x y z write("Data Atoms") { $atom $mol @atom:Qd 2.0 0 0 0 } } ion_CL-.lt000066400000000000000000000003061505070741300352510ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" # The CL- ion (MARTINI model) CLmIon inherits MARTINI { # AtomID MolID AtomType Charge x y z write("Data Atoms") { $atom $mol @atom:Qa -1.0 0 0 0 } } ion_NA+.lt000066400000000000000000000003061505070741300352470ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" # The NA+ ion (MARTINI model) NApIon inherits MARTINI { # AtomID MolID AtomType Charge x y z write("Data Atoms") { $atom $mol @atom:Qd 1.0 0 0 0 } } ion_NC3+.lt000066400000000000000000000003071505070741300353350ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" # The NC3+ ion (MARTINI model) NC3pIon inherits MARTINI { # AtomID MolID AtomType Charge x y z write("Data Atoms") { $atom $mol @atom:Q0 1.0 0 0 0 } } water.lt000066400000000000000000000003321505070741300351520ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/MARTINI_molecule_filesimport "martini.lt" #water molecules in MARTINI contain only one particle MW inherits MARTINI { #AtomID MolID AtomType Charge x y z write("Data Atoms") { $atom $mol @atom:P4 0 0 0 0 } } OLD_VERSION_wrong_number_of_angles/000077500000000000000000000000001505070741300357435ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examplesDPPC_bilayer_preformed/000077500000000000000000000000001505070741300422435ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/OLD_VERSION_wrong_number_of_anglesREADME.md000066400000000000000000000030721505070741300435240ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/OLD_VERSION_wrong_number_of_angles/DPPC_bilayer_preformedMARTINI bilayer preformed (explicit FF parameters) =============================== This example of the formation of a coarse-grained DPPC lipid-bilayer uses the Martini force-field v2.0 (2013-10), was provided by Saeed Momeni Bashusqeh. In this version of the example, the lipids are initially arranged in a periodic lattice in the XY plane, pointing in the same direction. If you prefer, PACKMOL can be used to assemble flat, 2D lipid bilayers with random orientations. An example using PACKMOL can be found [here](../DPPC_bilayer_formation_PACKMOL/README.md). ### Images **PACKMOL** The simulation size, number of lipids and water molecules, and initial placement is specified in the [system.lt](./moltemplate_files/system.lt) file. The simulation contitions can be controlled by editing the [run.in.npt](run.in.npt) and [run.in.nvt](run.in.nvt) files. ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) README_run.sh000077500000000000000000000015331505070741300444250ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/OLD_VERSION_wrong_number_of_angles/DPPC_bilayer_preformed# --- Running LAMMPS --- # -------- PREREQUISITES: -------- # The 2 files "run.in.min", "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min # minimization lmp_mpi -i run.in.npt # simulation at constant pressure lmp_mpi -i run.in.nvt # simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000012431505070741300447570ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/OLD_VERSION_wrong_number_of_angles/DPPC_bilayer_preformed# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055621505070741300460440ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/OLD_VERSION_wrong_number_of_angles/DPPC_bilayer_preformed ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 -0.5} pbc box -shiftcenterrel {0.0 0.0 -0.5} -style tubes -width 0.75 Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) images/000077500000000000000000000000001505070741300435105ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/OLD_VERSION_wrong_number_of_angles/DPPC_bilayer_preformedDPPC_martini_LR.jpg000066400000000000000000000311531505070741300470630ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/OLD_VERSION_wrong_number_of_angles/DPPC_bilayer_preformed/imagesJFIFHHC     C    ^AHuu tRr9G;+KZiv,҇GlnFy&҇b0rsa 4au{Y?2umi\(s WaͰ5b3F. { 1!F`HЛ #sfk^!Ki'9z\Μ *:`Ii" =1)5Ѡ@\<"b[! 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HRSKH.SE9*ǹ[ކJyUv\ @>moltemplate_files/000077500000000000000000000000001505070741300457505ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/OLD_VERSION_wrong_number_of_angles/DPPC_bilayer_preformedlipid.lt000066400000000000000000000101501505070741300474070ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/OLD_VERSION_wrong_number_of_angles/DPPC_bilayer_preformed/moltemplate_filesDPPC { write_once("In Init") { units real atom_style full bond_style hybrid harmonic angle_style hybrid cosine/squared dihedral_style none improper_style none pair_style hybrid lj/gromacs/coul/gromacs 9 12 0.000001 12 special_bonds lj/coul 0 1 1 dielectric 15 neigh_modify every 10 } write("Data Atoms") { $atom:1 $mol:. @atom:Q0 1.0 2.67583 4.37417 19.25 $atom:2 $mol:. @atom:Qa -1.0 -0.73417 1.85417 20.00 $atom:3 $mol:. @atom:Na 0.0 -0.91417 0.15417 16.72 $atom:4 $mol:. @atom:Na 0.0 0.23583 -3.23583 16.96 $atom:5 $mol:. @atom:C1 0.0 -1.26417 2.19417 12.94 $atom:6 $mol:. @atom:C1 0.0 1.49583 1.71417 9.46 $atom:7 $mol:. @atom:C1 0.0 2.82583 2.79417 5.04 $atom:8 $mol:. @atom:C1 0.0 5.77583 6.29417 3.62 $atom:9 $mol:. @atom:C1 0.0 -0.89417 -3.84583 12.6 $atom:10 $mol:. @atom:C1 0.0 0.11583 -3.19583 7.75 $atom:11 $mol:. @atom:C1 0.0 -2.90417 -3.64583 3.99 $atom:12 $mol:. @atom:C1 0.0 -6.41417 -5.45583 1.81 } # Note: The charge of the Q0 and Qa is 1/sqrt(20) to compensate for the fact # that the MARTINI force field uses electrostatic interactions which # in SI units is q1*q2 / 4π ε0 ε # ...where "ε0" is the vacuum permitivity, and "ε" is the # relative permitivity of water used in the MARTINI model, # WHICH THEY CHOSE TO BE 20.0. # (This is an odd choice. In real water, at large distances ε≈80.) # However the electrostatic interactions in most LAMMPS pair styles # assume that ε=1. To compensate for this, we divide charges by sqrt(ε) write("Data Bonds") { $bond:b1 @bond:Bo $atom:1 $atom:2 $bond:b2 @bond:Bo $atom:2 $atom:3 $bond:b3 @bond:Short $atom:3 $atom:4 $bond:b4 @bond:Bo $atom:3 $atom:5 $bond:b5 @bond:Bo $atom:5 $atom:6 $bond:b6 @bond:Bo $atom:6 $atom:7 $bond:b7 @bond:Bo $atom:7 $atom:8 $bond:b8 @bond:Bo $atom:4 $atom:9 $bond:b9 @bond:Bo $atom:9 $atom:10 $bond:b10 @bond:Bo $atom:10 $atom:11 $bond:b11 @bond:Bo $atom:11 $atom:12 } write("Data Angles") { $angle:a1 @angle:An1 $atom:1 $atom:2 $atom:3 $angle:a2 @angle:An2 $atom:2 $atom:3 $atom:5 $angle:a3 @angle:An2 $atom:2 $atom:3 $atom:4 $angle:a4 @angle:An2 $atom:4 $atom:3 $atom:5 $angle:a5 @angle:An1 $atom:3 $atom:4 $atom:9 $angle:a6 @angle:An1 $atom:3 $atom:5 $atom:6 $angle:a7 @angle:An1 $atom:5 $atom:6 $atom:7 $angle:a8 @angle:An1 $atom:6 $atom:7 $atom:8 $angle:a9 @angle:An1 $atom:4 $atom:9 $atom:10 $angle:a10 @angle:An1 $atom:9 $atom:10 $atom:11 $angle:a11 @angle:An1 $atom:10 $atom:11 $atom:12 } write_once("Data Masses") { @atom:Q0 72.0 @atom:Qa 72.0 @atom:Na 72.0 @atom:C1 72.0 } write_once("In Settings") { pair_coeff @atom:Q0 @atom:Q0 lj/gromacs/coul/gromacs 0.8365200764818 4.7 pair_coeff @atom:Q0 @atom:Qa lj/gromacs/coul/gromacs 1.0755258126195 4.7 pair_coeff @atom:Q0 @atom:Na lj/gromacs/coul/gromacs 0.9560229445507 4.7 pair_coeff @atom:Q0 @atom:C1 lj/gromacs/coul/gromacs 0.4780114722753 6.2 pair_coeff @atom:Qa @atom:Qa lj/gromacs/coul/gromacs 1.1950286806883 4.7 pair_coeff @atom:Qa @atom:Na lj/gromacs/coul/gromacs 0.9560229445507 4.7 pair_coeff @atom:Qa @atom:C1 lj/gromacs/coul/gromacs 0.4780114722753 6.2 pair_coeff @atom:Na @atom:Na lj/gromacs/coul/gromacs 0.9560229445507 4.7 pair_coeff @atom:Na @atom:C1 lj/gromacs/coul/gromacs 0.6453154875717 4.7 pair_coeff @atom:C1 @atom:C1 lj/gromacs/coul/gromacs 0.8365200764818 4.7 bond_coeff @bond:Bo harmonic 1.4937858508604 4.7 bond_coeff @bond:Short harmonic 1.4937858508604 3.7 angle_coeff @angle:An1 cosine/squared 2.9875717017208 180 angle_coeff @angle:An2 cosine/squared 2.9875717017208 120 } } #DPPC system.lt000066400000000000000000000045511505070741300476420ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/OLD_VERSION_wrong_number_of_angles/DPPC_bilayer_preformed/moltemplate_filesimport "water.lt" import "lipid.lt" # The following command generates a lipid bilayer consisting of # 13 x 13 lipids in the XY plane, with a 7.6923 angstrom spacing: # #lipids = new DPPC [13].move(7.6923, 0, 0) # [13].move(0, 7.6923, 0) # [2].rot(180, 1, 0, 0) # # Unfortunately, all of the lipids will be pointing in the same direction. # Instead we use the "new random()" command to select from a list of # DPPC lipids that have been rotated by different amounts around the Z axis. # The "new random" command is discussed in chapter 6 of the moltemplate manual. lipids = new random([DPPC, DPPC.rot(18,0,0,1), DPPC.rot(36,0,0,1), DPPC.rot(54,0,0,1), DPPC.rot(72,0,0,1), DPPC.rot(90,0,0,1), DPPC.rot(108,0,0,1), DPPC.rot(126,0,0,1), DPPC.rot(144,0,0,1), DPPC.rot(162,0,0,1), DPPC.rot(180,0,0,1), DPPC.rot(198,0,0,1), DPPC.rot(216,0,0,1), DPPC.rot(234,0,0,1), DPPC.rot(252,0,0,1), DPPC.rot(270,0,0,1), DPPC.rot(288,0,0,1), DPPC.rot(306,0,0,1), DPPC.rot(324,0,0,1), DPPC.rot(342,0,0,1)], [0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05, 0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05,0.05], 123456) [13].move(7.6923, 0, 0) [13].move(0, 7.6923, 0) [2].rot(180, 1, 0, 0) waters = new MW [25].move(4.0, 0, 0) [25].move(0, 4.0, 0) [13].move(0, 0, 4.23) # Move the waters upwards so that they don't overlap with the lipids. waters[*][*][*].move(0, 0, 22.4) write_once("In Settings") { pair_coeff @atom:MW/P4 @atom:DPPC/Q0 lj/gromacs/coul/gromacs 1.3384321223709 4.7 pair_coeff @atom:MW/P4 @atom:DPPC/Qa lj/gromacs/coul/gromacs 1.3384321223709 4.7 pair_coeff @atom:MW/P4 @atom:DPPC/Na lj/gromacs/coul/gromacs 0.9560229445507 4.7 pair_coeff @atom:MW/P4 @atom:DPPC/C1 lj/gromacs/coul/gromacs 0.4780114722753 4.7 } write_once("Data Boundary") { 0.0 100.0 xlo xhi 0.0 100.0 ylo yhi -50.0 50.0 zlo zhi } water.lt000066400000000000000000000006171505070741300474370ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/OLD_VERSION_wrong_number_of_angles/DPPC_bilayer_preformed/moltemplate_filesMW { write_once("In Init") { units real atom_style full pair_style hybrid lj/gromacs/coul/gromacs 9 12 0.000001 12 } write("Data Atoms") { $atom:1 $mol:. @atom:P4 0 0 0 0 } write_once("Data Masses") { @atom:P4 72.0 } write_once("In Settings") { pair_coeff @atom:P4 @atom:P4 lj/gromacs/coul/gromacs 1.1950286806883 4.7 } } #MW run.in.min000066400000000000000000000015541505070741300441660ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/OLD_VERSION_wrong_number_of_angles/DPPC_bilayer_preformed# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- thermo 5 thermo_style custom step temp pe etotal epair ebond eangle dump 1 all custom 1000 traj_min.lammpstrj id mol type x y z ix iy iz min_style sd min_modify dmax 0.1 minimize 1.0e-4 1.0e-6 100000 400000 write_data system_after_min.data run.in.npt000066400000000000000000000070411505070741300442010ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/OLD_VERSION_wrong_number_of_angles/DPPC_bilayer_preformed# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details.) # 2) You must minimize the coordinates using by running lammps witn # run.in.min # # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- #read_data "system.data" read_data "system_after_min.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- print "---------------------------------------------------------------------------" print "I often begin simulations at constant volume at high temperature use" print "Langevin dynamics and small timesteps to relax the system initially." print "(It seems more stable than Nose-Hoover. This is probably not necessary.)" print "Then I begin using a barostat to run simulations at high pressure." print "Over time, I gradually reduce both the temperature and pressure and" print "increase the timestep. Finally, I use an ordinary Nose-Hoover" print "barostat and thermostat to run simulations at the target conditions." print "---------------------------------------------------------------------------" dump dmNPTall all custom 10000 traj_npt_step1.lammpstrj id mol type x y z ix iy iz #(first, a short run at NVT conditions, to randomize the waters) # Run a short constant volume simulation at temperature 600K fix fxlan all langevin 600.0 600.0 1000 12345 fix fxnve all nve thermo 100 thermo_style custom step temp pe press vol etotal epair ebond eangle timestep 1.0 # (safer to use a small timestep initially) run 1000 timestep 3.0 run 1000 timestep 10.0 run 1000 unfix fxlan fix fxlan all langevin 600.0 600.0 5000 12345 # temp: 450 K timestep 30.0 # (40.0 should be possible for lipid systems) run 20000 unfix fxnve unfix fxlan # Now run a simulation with a small timestep whose # temperature decreases from 600K to 450K and whose # pressure decreases from 200.0 to 100.0 barr. timestep 10.0 fix fxlan all langevin 600.0 450.0 10000 12345 # temp: 450 K fix fxnph all nph aniso 200.0 100.0 1000.0 couple xy drag 1.0 run 50000 unfix fxnph unfix fxlan # Now increase the timestep and run a simulation whose # temperature decreases from 450K to 300K and whose # pressure decreases from 100.0 to 1.0 barr. timestep 30.0 # (40.0 should be possible for lipid systems) fix fxlan all langevin 450.0 300.0 20000 12345 # temp: 450 K fix fxnph all nph aniso 100.0 1.0 1000.0 couple xy drag 1.0 run 100000 unfix fxnph unfix fxlan undump dmNPTall print "---------------------------------------------------------------------------" print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" print "---------------------------------------------------------------------------" velocity all zero linear # <- eliminate drift due to non-zero total momentum #fix 1 all momentum 1000 linear 1 1 1 # also works # temperature: 300 K, pressure: 1 barr fix fxnpt all npt temp 300.0 300.0 100.0 aniso 1.0 1.0 1000.0 drag 1.0 couple xy thermo 100 #thermo_modify flush yes dump dmNPTall all custom 10000 traj_npt_step2.lammpstrj id mol type x y z ix iy iz run 100000 write_data system_after_npt.data run.in.nvt000066400000000000000000000033011505070741300442020ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/OLD_VERSION_wrong_number_of_angles/DPPC_bilayer_preformed# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details.) # 2) You must minimize the coordinates using by running lammps witn # run.in.min # 3) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier simulation #read_data "system.data" #read_data "system_after_min.data" read_data "system_after_npt.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- velocity all zero linear # <- eliminate drift due to non-zero total momentum #fix 1 all momentum 1000 linear 1 1 1 # also works timestep 30.0 # (40.0 should be possible for lipid systems) dump 1 all custom 20000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 100 thermo_style custom step temp pe etotal epair ebond eangle #thermo_modify flush yes run 10000000 write_data system_after_nvt.data moltemplate-2.22.4/examples/coarse_grained/membrane_examples/MARTINI_examples/WARNING.md000066400000000000000000000040731505070741300310310ustar00rootroot00000000000000WARNING regarding the MARTINI force field in moltemplate ==================== These examples use version 2.0 of the MARTINI force field However MARTINI version 3.0 was released in 2021. Furthermore, only a small subset of the coarse-grained molecules available in MARTINI have been converted into moltemplate (LT) format. The DRYMARTINI forcefield also remains unavailable. *(These limitations will remain until somebody bothers to write a program which converts ITP files (from the [MARTINI website](https:cgmartini.nl) website) into moltemplate (LT) format. Please contact me if you are willing to assist with that. -Andrew 2023-3-01.)* The MARTINI lipid examples here have been implemented on two different occasions by different people. 1) The current implementation was created by David Stelter and Pieter J. in ’t Veld, and it uses v2.0 of the MARTINI force field. (Note that prior to 2021-2-22, this version had incorrect electrostatics and would produce incorrect results.) 2) An older implementation was created by Saeed M Bashusqeh in 2013. (These files are in the "OLD_VERSION_wrong_number_of_angles" directory. This version had too many angle interactions in the DPPC lipid. Please avoid this version. I will probably remove it eventually.) ## Disclaimer I mention this in order to point out that previous iterations of the MARTINI force field in moltemplate were incorrect. There is no guarantee that the current version is correct. The moltemplate developers have historically relied on input from users to spot bugs in force fields. There were several mistakes in our implementations of the OPLSAA, GAFF2, COMPASS, and DREIDING force fields. However these force fields were popular enough that users have spotted these mistakes and reported them to us. Unfortunately, coarse grained force fields like MARTINI are less popular, and we haven't received feedback yet for MARTINI. While I would like to get MARTINI validated and working in moltemplate, it is currently safer to use the official version of MARTINI which is available [here](http://cgmartini.nl). Andrew 2021-2-22 moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/000077500000000000000000000000001505070741300276375ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/README.md000066400000000000000000000104251505070741300311200ustar00rootroot00000000000000Coarse grained membrane protein ======================================= This example shows how to put a protein (inclusion) in a lipid bilayer mixture composed of two different lipids (DPPC and DLPC). The protein and lipid models come from different papers which were published years apart and were not originally designed to be combined together in the same simulation. (See details below.) The purpose of this example is to demonstrate how one might combine different kinds of coarse-grained models together. ### Images ### Strategy First, a hexagonal array of lipids is created. Some of these lipids are deleted and a protein is inserted. Rectangular periodic boundary conditions are applied, and the system is equilibrated at zero tension and constant temperature. To change the composition of the membrane, edit the [system.lt](moltemplate_files/system.lt) file. To change the simulation conditions, edit the [run.in.npt](run.in.npt) file. ### Prerequisites 1) This example requires custom features to be added to LAMMPS, which usually require LAMMPS to be compiled from source code. If you encounter the error *"Invalid pair_style"*, then you must add these features to LAMMPS. To do that: a) Download the LAMMPS source code (if you have not yet done so), either from https://lammps.sandia.gov/download.html, or using *"git clone https://github.com/lammps/lammps ~/lammps_src"* b) download the "additional_lammps_code" from http://moltemplate.org (upper-left corner menu) c) unpack it d) copy the .cpp and .h files to the src folding of your lammps installation. e) (re)compile LAMMPS. 2) This example uses "dihedral_style fourier" which requires a version of LAMMPS compiled with support for the optional "EXTRA-MOLECULE" package. If you encounter the error *"Invalid dihedral_style"*, then see [this page](https://docs.lammps.org/Build_package.html) for instructions to compile LAMMPS to support this package. ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) ### Details This example contains a coarse-grained model of a 4-helix bundle protein inserted into a lipid bilayer (made from a mixture of DPPC and DLPC). #### Protein Model The coarse-grained protein is described in: G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) Here we use the "AUF2" model described in that paper. (In the paper, the protein is soluble and the hydrophobic beads face inwards. In this simulation, the protein is embedded in a lipid bilayer and the hydrophobic beads face outwards towards the lipids.) #### Memebrane Model The DPPC lipid bilayer described in: 1) G. Brannigan, P.F. Philips, and F.L.H. Brown, Physical Review E, Vol 72, 011915 (2005) 2) M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown, J. Chem. Phys. 135, 244701 (2011) As in Watson(JCP 2011), rigid bond-length constraints, have been replaced by harmonic bonds. A truncated version of this lipid (named "DLPC") has also been added. The bending stiffness of each lipid has been increased to compensate for the additional disorder resulting from mixing two different types of lipids together. (Otherwise pores appear.) Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models have not been carefully parameterized to reproduce the correct behavior in a lipid bilayer mixture. #### Known issues This is not an ideal coarse grained lipid mixture. Simulations of small liposomes with high curvature have shown that the the DPPC model at 300K is likely crystalize and phase separate from the DLPC model lipids. For more a variant of this model with somewhat more realistic behavior, see the "membrane+protein_vesicle_Br2005+Be2010" example. moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/README_WARNING.txt000066400000000000000000000007751505070741300325330ustar00rootroot00000000000000WARNING: This is not a realistic simulation of proteins in a lipid membrane. This example was only intented to be a technical demonstration to show how to combine totally different kinds of coarse-grained molecules (with different kinds of force-fields) together in the same simulation in LAMMPS. Tuning the force-field parameters to get realistic results was not the goal. I did not take the extra time to do this. If you have suggestions for changes, please email me (jewett.aij at gmail dot com). moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/README_run.sh000077500000000000000000000016521505070741300320230ustar00rootroot00000000000000# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data, and table_int.dat # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min # minimize the system before running a simulation lmp_mpi -i run.in.npt # run a simulation at constant pressure (tension) lmp_mpi -i run.in.nvt # run a simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.min #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/README_setup.sh000077500000000000000000000016221505070741300323540ustar00rootroot00000000000000# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # The "table_int.dat" file contains tabular data for the lipid INT-INT atom # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, # so I might look for a way to get rid of it later.) cp -f table_int.dat ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/README_visualize.txt000066400000000000000000000055311505070741300334340ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. 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"< =qUVQ.b#d\J+-r8_"lA6ee3])M؀p+K4>CܚCܑW$kɜW磊LP*puRIoeOPW+VMGn@$]c'j5>8WS Z6Cl~c/lzL2<=^,(~moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/images/plus.svg000066400000000000000000000036001505070741300326070ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/images/rightarrow.svg000066400000000000000000000036041505070741300340200ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/moltemplate_files/000077500000000000000000000000001505070741300333445ustar00rootroot000000000000001beadProtSci2010.lt000066400000000000000000000223311505070741300364120ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/moltemplate_files# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in # G. Bellesia, AI Jewett, and J-E Shea, # Protein Science, Vol19 141-154 (2010) # # Strategy: # #1) First I'll define some building blocks (A16, B16, T3) # which are helices, sheets and turns of a predetermined length) # #2) Then I'll copy and paste them together to build # a 4-helix bundle (or a 4-strand beta-barrel). # This approach is optional. If your protein has helices which are not # identical, you should probably just include all 4 helices in a single # "Data Atoms" section and don't try to subdivide the protein into pieces.) 1beadProtSci2010 { # <-- enclose definitions in a namespace for portability # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) A16 { # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol:... @atom:../sL 0.0 -2.4 -2.4 0.0 $atom:a2 $mol:... @atom:../sL 0.0 2.4 -2.4 3.6 $atom:a3 $mol:... @atom:../sH 0.0 2.4 2.4 7.2 $atom:a4 $mol:... @atom:../sH 0.0 -2.4 2.4 10.8 $atom:a5 $mol:... @atom:../sL 0.0 -2.4 -2.4 14.4 $atom:a6 $mol:... @atom:../sL 0.0 2.4 -2.4 18.0 $atom:a7 $mol:... @atom:../sH 0.0 2.4 2.4 21.6 $atom:a8 $mol:... @atom:../sH 0.0 -2.4 2.4 25.2 $atom:a9 $mol:... @atom:../sL 0.0 -2.4 -2.4 28.8 $atom:a10 $mol:... @atom:../sL 0.0 2.4 -2.4 32.4 $atom:a11 $mol:... @atom:../sH 0.0 2.4 2.4 36.0 $atom:a12 $mol:... @atom:../sH 0.0 -2.4 2.4 39.6 $atom:a13 $mol:... @atom:../sL 0.0 -2.4 -2.4 43.2 $atom:a14 $mol:... @atom:../sL 0.0 2.4 -2.4 46.8 $atom:a15 $mol:... @atom:../sH 0.0 2.4 2.4 50.4 $atom:a16 $mol:... @atom:../sH 0.0 -2.4 2.4 54.0 } write('Data Bonds') { $bond:b1 @bond:../backbone $atom:a1 $atom:a2 $bond:b2 @bond:../backbone $atom:a2 $atom:a3 $bond:b3 @bond:../backbone $atom:a3 $atom:a4 $bond:b4 @bond:../backbone $atom:a4 $atom:a5 $bond:b5 @bond:../backbone $atom:a5 $atom:a6 $bond:b6 @bond:../backbone $atom:a6 $atom:a7 $bond:b7 @bond:../backbone $atom:a7 $atom:a8 $bond:b8 @bond:../backbone $atom:a8 $atom:a9 $bond:b9 @bond:../backbone $atom:a9 $atom:a10 $bond:b10 @bond:../backbone $atom:a10 $atom:a11 $bond:b11 @bond:../backbone $atom:a11 $atom:a12 $bond:b12 @bond:../backbone $atom:a12 $atom:a13 $bond:b13 @bond:../backbone $atom:a13 $atom:a14 $bond:b14 @bond:../backbone $atom:a14 $atom:a15 $bond:b15 @bond:../backbone $atom:a15 $atom:a16 } } # A16 T3 { # T3 is a "turn" region consisting of 3 beads # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol:... @atom:../tN 0.0 -4.8 0.0 0.0 $atom:a2 $mol:... @atom:../tN 0.0 0.0 3.3 -1.44 $atom:a3 $mol:... @atom:../tN 0.0 4.8 0.0 0.0 } write('Data Bonds') { $bond:b1 @bond:../backbone $atom:a1 $atom:a2 $bond:b2 @bond:../backbone $atom:a2 $atom:a3 } } # T3 # ----- Now build a larger molecule using A16 and T3 ------- # Create a 4-Helix bundle. # In this version, the hydrophobic beads are poing outward. # I oriented them this way because I want to place this protein in a membrane. # (There is another file in this directory containing alternate version # of this same molecule with the hydrophobic beads pointing inward.) 4HelixInsideOut { create_var { $mol } # <--optional: make all atoms share the same molecule ID helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4) helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8) helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2) helix4 = new A16.rot( 45, 0,0,1).move(-5.70, 5.70,-21.6) turn1 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9) turn2 = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0) turn3 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 } } # 4HelixInsideOut # -------- Minor coordinates adjustment: ----------- # Those coordinates in the commands above are a little too large. # To make it easier to type them in, I was using sigma=6.0 Angstroms. # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6 = 0.8) 4HelixInsideOut.scale(0.8) # Note: "scale()" only effects the initial coordinates of # the molecule, not the force field parameters. # (If you plan to minimize the molecule, you don't need to # be so careful about the initial coordinates. In that case, # you don't have worry about "scale()". Feel free to remove.) # -------------- Force-Field Parameters ------------ # Units and force-field styles for this protein model # (These can be overridden later.) write_once("In Init") { units real atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid fourier pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) } # --- Distance Units --- # In this version of the model, sigma (the bond-length # and particle diameter) is rounded to 4.8 Angstroms. # # --- Energy & Temperature Units --- # In this protein model, "epsilon" represents the free energy # bonus for bringing two hydrophobic amino acids together. # Here I choose to set epsilon to 1.806551818181818 kcal/mole. # This value was chosen so that a temperature of 300 Kelvin lies at # 0.33 epsilon, which is the unfolding temperature of the marginally stable # "ASF1" protein model from the Bellesia et al 2010 paper. # This choice insures that both the "ASF1" model from that paper, # as well as the much more stable "AUF2" protein we use here (which # unfolds at 0.42*eps) should definitely remain stable at 300 degrees Kelvin, # in the bulk at least. (However it's not clear that these energy # parameters will work well for a protein in membrane. Perhaps I'll # run some tests and fine tune these parameters for this scenario.) # 2-body (non-bonded) interactions: # # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) # # i j pairstylename eps sig K L # write_once("In Settings") { pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter 1.8065518 4.8 1 -1 pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter 1.8065518 4.8 1 0 } # The exact value of the bond_coeff does not matter too much as long as # it is "stiff enough". Here I use a softer bond spring than the one # used in the paper so that I can increase the time step. # I also use a relatively soft spring to constrain the bond angles. # bond_coeff bondType bondstylename k r0 write_once("In Settings") { bond_coeff @bond:1beadProtSci2010/backbone harmonic 10.0 4.8 } # angleType atomtypes1 2 3 bondtypes1 2 write_once("Data Angles By Type") { @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* } # angle_coeff angleType anglestylename k theta0 write_once("In Settings") { angle_coeff @angle:backbone harmonic 100.0 105.0 } # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 write_once("Data Dihedrals By Type") { # For a chain of sH and sL atoms, use the @dihedral:delta65_0 # parameters. (This corresponds to the "AUF2" model from the # Bellesia et. al 2010 paper.) @dihedral:delta65_0 @atom:s* @atom:s* @atom:s* @atom:s* * * * # If "tN" (turn) atoms are present, use the @dihedral:turn parameters @dihedral:turn @atom:tN @atom:* @atom:* @atom:* * * * } write_once("In Settings") { dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0 dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0 dihedral_coeff @dihedral:turn fourier 1 0.361310 3 0 # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon. } # --- Mass Units --- # Typical amino acids weigh approximately 110.0 grams/mole. (Rounding down): write_once("Data Masses") { @atom:1beadProtSci2010/sH 100.0 @atom:1beadProtSci2010/sL 100.0 @atom:1beadProtSci2010/tN 100.0 } } # 1beadProtSci2010 (namespace) 1beadProtSci2010_variations.lt000066400000000000000000000235141505070741300406550ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/moltemplate_files### THIS FILE IS OPTIONAL AND IS NOT NECESSARY. IN THIS FILE, I DEFINED SOME ## ### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE## # # This file defines a family of coarse-grained protein models used in: # G. Bellesia, AI Jewett, and J-E Shea, # Protein Science, Vol19 141-154 (2010) # # Strategy: # #1) First I'll define some building blocks (A16, B16, T3) # which are helices, sheets and turns of a predetermined length) import "1beadProtSci2010.lt" # We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below # #2) Then I'll copy and paste them together to build # a 4-helix bundle or a 4-strand beta-barrel. 1beadProtSci2010 { #<-- Add new molecules to existing namespace defined earlier # This way we don't have to start from scratch. We can # use all the atom types and angle settings defined earlier # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) B16 { # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol:... @atom:../sL 0.0 -1.8 0.0 0.0 $atom:a2 $mol:... @atom:../sH 0.0 1.8 0.0 4.8 $atom:a3 $mol:... @atom:../sL 0.0 -1.8 0.0 9.6 $atom:a4 $mol:... @atom:../sH 0.0 1.8 0.0 14.4 $atom:a5 $mol:... @atom:../sL 0.0 -1.8 0.0 19.2 $atom:a6 $mol:... @atom:../sH 0.0 1.8 0.0 24.0 $atom:a7 $mol:... @atom:../sL 0.0 -1.8 0.0 28.8 $atom:a8 $mol:... @atom:../sH 0.0 1.8 0.0 33.6 $atom:a9 $mol:... @atom:../sL 0.0 -1.8 0.0 38.4 $atom:a10 $mol:... @atom:../sH 0.0 1.8 0.0 43.2 $atom:a11 $mol:... @atom:../sL 0.0 -1.8 0.0 48.0 $atom:a12 $mol:... @atom:../sH 0.0 1.8 0.0 52.8 $atom:a13 $mol:... @atom:../sL 0.0 -1.8 0.0 57.6 $atom:a14 $mol:... @atom:../sH 0.0 1.8 0.0 62.4 $atom:a15 $mol:... @atom:../sL 0.0 -1.8 0.0 67.2 $atom:a16 $mol:... @atom:../sH 0.0 1.8 0.0 72.0 } write('Data Bonds') { $bond:b1 @bond:../backbone $atom:a1 $atom:a2 $bond:b2 @bond:../backbone $atom:a2 $atom:a3 $bond:b3 @bond:../backbone $atom:a3 $atom:a4 $bond:b4 @bond:../backbone $atom:a4 $atom:a5 $bond:b5 @bond:../backbone $atom:a5 $atom:a6 $bond:b6 @bond:../backbone $atom:a6 $atom:a7 $bond:b7 @bond:../backbone $atom:a7 $atom:a8 $bond:b8 @bond:../backbone $atom:a8 $atom:a9 $bond:b9 @bond:../backbone $atom:a9 $atom:a10 $bond:b10 @bond:../backbone $atom:a10 $atom:a11 $bond:b11 @bond:../backbone $atom:a11 $atom:a12 $bond:b12 @bond:../backbone $atom:a12 $atom:a13 $bond:b13 @bond:../backbone $atom:a13 $atom:a14 $bond:b14 @bond:../backbone $atom:a14 $atom:a15 $bond:b15 @bond:../backbone $atom:a15 $atom:a16 } } # B16 # ----- Now build larger molecules using B16 and T3 ------- 4SheetBarrel { create_var { $mol } # <--optional: make all atoms share the same molecule ID sheet1 = new B16.rot( 45, 0,0,1).move(-4.762203156,-4.762203156, -36.0) sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0) sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0) sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0) turn1 = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6) turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4) turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 } } # Below I define several alternate conformations of the"4HelixBundleInsideOut" # molecule I defined earlier in "1beadProtSci2010.lt". Same molecule however. 4HelixBundle { create_var { $mol } # <--optional: make all atoms share the same molecule ID helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4) helix2 = new A16.rot( 45, 0,0,1).move( 5.70,-5.70,-28.8) helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2) helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 } turn1 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot( 8,0,0,1).move(-3.6,-4.8,28.2) turn2 = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9) turn3 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4) } # 4HelixBundle # --- alternate conformations (same molecule) ---- # In the following version, the helices are oriented in a similar way, # but they are separated a little further away from eachother. 4HelixBundleLoose { create_var { $mol } # <--optional: make all atoms share the same molecule ID helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0) helix2 = new A16.rot( 45, 0,0,1).move( 6.7347723,-6.7347723, -27.0) helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0) helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0) turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4) turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8) turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 } } # In following version, the helices are oriented in a similar way, # but they are separated a little further away from eachother. 4HelixInsideOutLoose { create_var { $mol } # <--optional: make all atoms share the same molecule ID helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0) helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0) helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0) helix4 = new A16.rot( 45, 0,0,1).move(-6.7347723, 6.7347723, -27.0) turn1 = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8) turn2 = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2) turn3 = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 } } # 4HelixInsideOutLoose # In the following version, the 4 helices are arranged next to each other, # side-by-side, in a planar conformation (instead of a compact bundle). 4HelixPlanar { create_var { $mol } # <--optional: make all atoms share the same molecule ID helix1 = new A16.rot(-00, 0,0,1).move(0, 0, -27.0) helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0) helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0) helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0) turn1 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move( 4.8, 0, 31.8) turn2 = new T3.rot( 0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8) turn3 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move(34.6, 0, 31.8) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 } } # 4HelixPlanar # -------- Minor coordinates adjustment: ----------- # Those coordinates in the commands above are a little too large. # To make it easier to type them in, I was using sigma=6.0 Angstroms. # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6.0 = 0.8) 4SheetBarrel.scale(0.8) 4HelixBundle.scale(0.8) 4HelixBundleLoose.scale(0.8) 4HelixInsideOutLoose.scale(0.8) 4HelixPlanar.scale(0.8) # Note: "scale()" only effects the initial coordinates of # the molecule, not the force field parameters. # (If you plan to minimize the molecule, you don't need to # be so careful about the initial coordinates. In that case, # you don't have worry about "scale()". Feel free to remove.) } # 1beadProtSci2010 (namespace) CGLipidBr2005.lt000066400000000000000000000166511505070741300357050ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/moltemplate_files# Note: # # This example may require additional features to be added to LAMMPS. If # LAMMPS complains about an "Invalid pair_style", then download copy the # "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS # "src" directory and recompile LAMMPS. # # -------- Description -------- # # This example contains an implementation of the DPPC lipid bilayer described in # G. Brannigan, P.F. Philips, and F.L.H. Brown, # Physical Review E, Vol 72, 011915 (2005) # and: # M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown # J. Chem. Phys. 135, 244701 (2011) # # As in Watson(JCP 2011), rigid bond-length constraints have been replaced # by harmonic bonds. # # A truncated version of this lipid (named "DLPC") has also been added. # Unlike the original "DPPC" molecule model, "DLPC" has not been carefully # parameterized to reproduce the correct behavior in a lipid bilayer mixture. # # Units: # # The "epsilon" parameter in their model is approximately 2.75 kJ/mole # ( = 0.657265774378585 kcal/mole, using 1kcal=4.184kJ) # The "sigma" parameter corresponds to 7.5 angstroms. CGLipidBr2005 { write_once("In Init") { # -- Default styles for "CGLipidBr2005" -- units real atom_style full # (Hybrid force field styles were used for portability.) bond_style hybrid harmonic #angle_style hybrid cosine/delta # <- used in the original article angle_style hybrid harmonic # <- prevents unphysical acute angle turns # Explanation: # angle_style cosine/delta: U(theta) = k*(1-cos(theta-theta0)) # angle_style harmonic: U(theta) = k*(theta-theta0)^2 dihedral_style none improper_style none pair_style hybrid table linear 1130 & lj/charmm/coul/charmm/inter es4k4l 14.5 15 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" } DPPC { write("Data Atoms") { $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # DPPC head atom $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 } write("Data Bonds") { $bond:b1 @bond:../backbone $atom:h $atom:i $bond:b2 @bond:../backbone $atom:i $atom:t1 $bond:b3 @bond:../backbone $atom:t1 $atom:t2 $bond:b4 @bond:../backbone $atom:t2 $atom:t3 } write("Data Angles") { $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 } # Define properties of the local (lipid-specific) atom:head type atom: write_once("Data Masses") { @atom:head 200.0 } write_once("In Settings") { pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 } } #DPPC DLPC { write("Data Atoms") { $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # DLPC head atom $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 } write("Data Bonds") { $bond:b1 @bond:../backbone $atom:h $atom:i $bond:b2 @bond:../backbone $atom:i $atom:t1 $bond:b3 @bond:../backbone $atom:t1 $atom:t2 } write("Data Angles") { $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 } # Define properties of the local (lipid-specific) atom:head type atom: write_once("Data Masses") { @atom:head 200.0 } write_once("In Settings") { pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 } } #DLPC # Particles and properties shared by all lipid types: write_once("Data Masses") { @atom:int 200.0 @atom:tail 200.0 } write_once("In Settings") { # -- Default settings/parameters for "CGLipidBr2005" -- # (Hybrid bond & angle styles were used for portability.) # As in Watson(JCP 2011), rigid bond-length constraints # have been replaced by harmonic bonds. # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 } write_once("In Settings") { # cosine/delta: U(theta) = k*(1-cos(theta-theta0)) #angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps # harmonic: U(theta) = k*(theta-theta0)^2 not (k/2)*(theta-theta0)^2 angle_coeff @angle:backbone harmonic 9.85898661 180 #<-->30*eps } # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper # to attempt to compensate for the fact that here we are using a lipid # mixture of DPPC and DLPC. (The mixture of lipids introduces a great deal # of disorder into the bilayer which would not be present in a DPPC bilayer. # This causes pores to form. Increasing the angle stiffness prevents this.) write_once("In Settings") { # The interaction of "atom:int" with other "atom:int" atoms is given by # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at # r=3*sigma. This was implemented using pair_style table. # Unfortunately, mixing lj/charmm and "table" pair styles in the same # simulation is very inneficient. pair_coeff @atom:int @atom:int table table_int.dat INT # The interaction of tail beads with eachother is given by the formula below # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 # The interaction between head beads from different types of lipids # is (currently) repulsive: pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 } # write_once("In Settings") # Note: I divided epsilon by 4 to get "0.1643" because we are using the # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) # (The "es4k4l" coeffstyle is the default.) Using this convention makes it # easier to mix this coarse-grained lipid model with other molecular models. } # CGLipidBr2005 # Note: This example has not been optimized for speed. # # Unfortunately, using both lj/charmm and "table" pair styles in the same # simulation seems to be very inneficient. (The simulation is twice as slow # as using only the "lj/charmm" pair styles for every pairwise interaction, # ...and about 25% slower than using "table" for every pairwise interaction. # However the lennard-jones pair styles support mixing, so we use them to # make it easier to run these molecules with other molecules which don't use # pair_table. I felt that portability was worth the extra 25% slow down.) calc_table/000077500000000000000000000000001505070741300353365ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/moltemplate_filescalc_CGLipidTableINTvsINT.py000077500000000000000000000016111505070741300424160ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/moltemplate_files/calc_table#!/usr/bin/env python3 # Calculate a table of pairwise energies and forces between "INT" atoms # in the lipid membrane model described in # Brannigan et al, Phys Rev E, 72, 011915 (2005) # The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) # However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity) def U(r, eps, sigma): return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) def F(r, eps, sigma): return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) epsilon = 2.75/4.184 # kcal/mole sigma = 7.5 Rmin = 0.02 Rmax = 22.6 rcut = 22.5 N = 1130 for i in range(0,N): r = Rmin + i*(Rmax-Rmin)/(N-1) U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) F_r = F(r, epsilon, sigma) if r > rcut: U_r = 0.0 F_r = 0.0 print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) version_charmm_cutoff/000077500000000000000000000000001505070741300417205ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/moltemplate_files/calc_tablecalc_table.py000077500000000000000000000045421505070741300443530ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/moltemplate_files/calc_table/version_charmm_cutoff#!/usr/bin/env python3 # Calculate a table of pairwise energies and forces between "INT" atoms # in the lipid membrane model described in # Brannigan et al, Phys Rev E, 72, 011915 (2005) # The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) # I realized later this is not what we want because although energy is conserved # all enrgies are shifted with respect to energies used in the Brannigan paper # (by 0.27 kcal/mole) and the later Watson JCP 2011 paper (by 0.224 kcal/mole). # (So don't use this.) # Calculate and print a def S(r, rc1, rc2, derivative=False): """ Calculate the switching function S(r) which decays continuously between 1 and 0 in the range from rc1 to rc2 (rc2>rc1): S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 I'm using the same smoothing/switching cutoff function used by the CHARMM force-fields. (I'm even using the same code to implement it, taken from lammps charmm/coul/charmm pair style, rewritten in python.) """ assert(rc2>rc1) rsq = r*r rc1sq = rc1*rc1 rc2sq = rc2*rc2 denom_lj_inv = (1.0 / ((rc2sq-rc1sq)* (rc2sq-rc1sq)* (rc2sq-rc1sq))) if rsq > rc2sq: return 0.0 elif rsq < rc1sq: if derivative: return 0.0 else: return 1.0 else: rc2sq_minus_rsq = (rc2sq - rsq) rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq if derivative: return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv) else: return (rc2sq_minus_rsq_sq * (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv) def U(r, eps, sigma): return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) def F(r, eps, sigma): return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) epsilon = 2.75/4.184 # kcal/mole sigma = 7.5 Rmin = 0.02 Rmax = 22.6 Rc1 = 22.0 Rc2 = 22.5 N = 1130 for i in range(0,N): r = Rmin + i*(Rmax-Rmin)/(N-1) U_r = U(r, epsilon, sigma) F_r = F(r, epsilon, sigma) # Multiply U(r) & F(r) by the smoothing/switch function U_r = U_r * S(r, Rc1, Rc2) F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) system.lt000066400000000000000000000161561505070741300351630ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/moltemplate_files# Description: # This example shows how to put a protein (inclusion) in a # lipid bilayer mixture composed of two different lipids (DPPC and DLPC). # The DPPC lipid model is described here: # G. Brannigan, P.F. Philips, and F.L.H. Brown, # Physical Review E, Vol 72, 011915 (2005) # The protein model is described here: # G. Bellesia, AI Jewett, and J-E Shea, # Protein Science, Vol19 141-154 (2010) # The new DLPC model is a truncated version of DPPC, # (Its behaviour has not been rigorously tested.) # Note that 50%/50% mixtures of DPPC & DLPC are commonly used to # build liposomes http://www.ncbi.nlm.nih.gov/pubmed/10620293 # Note: # This example may require additional features to be added to LAMMPS. # If LAMMPS complains about an "Invalid pair_style", then copy the code # in the "additional_lammps_code" directory into your LAMMPS "src" directory # and recompile LAMMPS. import "CGLipidBr2005.lt" using namespace CGLipidBr2005 # The "= new random" syntax chooses one of several molecules at random lipids = new random([DPPC, DLPC], [0.5,0.5], 1234) #"1234"=random_seed [13].move(7.5, 0, 0) [15].move(3.75, 6.49519, 0) # <-- hexagonal lattice [2].rot(180, 1, 0, 0) # <-- 2 monolayers # Move all the lipds up to the center of the box lipids[*][*][*].move(0,0,75.0) # Although this patch of lipids is not square or rectangular, (it looks # like a parallelogram), this is no longer the case after rectangular # periodic boundary conditions are applied. (Check by visualising in VMD.) write_once("Data Boundary") { 0 97.5 xlo xhi 0 97.42785792 ylo yhi 0 150.0 zlo zhi } # A note on geometry: # We want to create a bilayer arranged in a hexagonal lattice consisting of # 15 rows (each row is aligned with the x-axis) # 13 columns (aligned at a 60 degree angle from the x axis) # The lattice spacing is 7.5 Angstroms. # When wrapped onto a rectangular box, the dimensions of the system are: # 13 * 7.5 Angstroms in the X direction # 15 * 7.5*sqrt(3)/2 Angstroms in the Y direction # ------------------- protein inclusion --------------------- import "1beadProtSci2010.lt" using namespace 1beadProtSci2010 protein = new 4HelixInsideOut protein.move(45.0, 25.98076211, 75.0) # Delete a hole in the membrane to create space for the protein. # (In the future moltemplate will be able to avoid occlusion automatically.) delete lipids[4][2][*] delete lipids[6][2][*] delete lipids[3-6][3][*] delete lipids[3-5][4][*] delete lipids[2-5][5][*] delete lipids[2][6][*] delete lipids[4][6][*] # -------- interactions between protein and lipids ---------- # Note: All atom types must include the full path (the name of # the namespace which defined them as well as the atom type name). # (This is because we are no longer inside that namespace.) write_once("In Settings") { # Interactions between the protein and lipid atoms are usually # determined by mixing rules. However this is not possible some # for atoms (such as the "int" atoms in the lipid model which # interact using -1/r^2 attraction). Lorentz-Berthelot mixing # rules do not make sense for these atoms so we must explicitly # define their interaction with all other atoms. # i j pairstylename eps sig K L pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1 pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 # We want the interactions between hydrophobic residues and atoms in # the interior of the lipid to be energetically similar to the attractive # interactions between hydrophobic residues. (See 1beadProtSci2010.) pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 -1 # All other interactions between proteins and lipids are steric. pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 1.8065518 7.5 1 0 # We also add an artificial attractive interaction between the # turn residues of the protein and the lipid head groups in # order to keep the protein upright. This might not be necessary pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 1.8065518 6.0 1 -1 # Add a weak attractive interaction between hydrophilic "sL" beads # (Whose strength mimics the strength of interaction between tail beads # in the lipid. This was absent from the original protein model. # However without some kind of weak attraction between residues, # the negative pressure in the interior of the bilayer membrane # allways pulls the protein apart. Recall that in the membrane, # the hydrophobic beads in the protein will face outwards towards the lipid # tails leaving the hydrophilic amino acids of the protein in the interior. # In reality, these polar groups form hydrogen bonds with each other.) pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.3286 6.0 0.4 -1 # However these hydrophilic amino acids are not attrected to # the bilayer interior. pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 } # Finally, we must combine the two force-field styles which were used for # the coarse-grained lipid and protein. To do that, we write one last time # to the "In Init" section. When reading the "Init" section LAMMPS will # read these commands last and this will override any earlier settings. write_once("In Init") { # -- These styles override earlier settings -- units real atom_style full # (Hybrid force field styles were used for portability.) bond_style hybrid harmonic angle_style hybrid cosine/delta harmonic dihedral_style hybrid fourier improper_style none pair_style hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" } table_int.dat000066400000000000000000001321701505070741300357240ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/moltemplate_files# Table for the INT-INT interaction from # Brannigan et al, Phys Rev E, 72, 011915 (2005) # This table contains # i r_i U(r_i) -dU/dr|r_i # where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) INT N 1130 1 0.02 2.0331818401e+30 1.21990910406e+33 2 0.04 4.9638228518e+26 1.48914685554e+29 3 0.06 3.82579033251e+24 7.65158066501e+26 4 0.08 1.21187081343e+23 1.81780622014e+25 5 0.1 8.32791281704e+21 9.99349538045e+23 6 0.12 9.34030842897e+20 9.34030842897e+22 7 0.14 1.46892540453e+20 1.25907891817e+22 8 0.16 2.95866897809e+19 2.21900173357e+21 9 0.18 7.19889946863e+18 4.79926631242e+20 10 0.2 2.0331818401e+18 1.21990910406e+20 11 0.22 6.47834392264e+17 3.53364213962e+19 12 0.24 2.28034873754e+17 1.14017436877e+19 13 0.26 8.72681951932e+16 4.02776285507e+18 14 0.28 3.58624366341e+16 1.53696157003e+18 15 0.3 1.56704372019e+16 6.26817488078e+17 16 0.32 7.2233129348e+15 2.70874235055e+17 17 0.34 3.48970861422e+15 1.23166186384e+17 18 0.36 1.75754381558e+15 5.85847938527e+16 19 0.38 9.18613895646e+14 2.90088598625e+16 20 0.4 4.96382285179e+14 1.48914685554e+16 21 0.42 2.76404230108e+14 7.89726371739e+15 22 0.44 1.58162693423e+14 4.31352800247e+15 23 0.46 9.27773983256e+13 2.42027995633e+15 24 0.48 5.56725765996e+13 1.391814415e+15 25 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-0.019526299124 1125 22.5 0.0 -0.0194742776206 1126 22.52 0.0 0.0 1127 22.54 0.0 0.0 1128 22.56 0.0 0.0 1129 22.58 0.0 0.0 1130 22.6 0.0 0.0 moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/run.in.min000066400000000000000000000020501505070741300315520ustar00rootroot00000000000000# -------- REQUIREMENTS: --------- # 1) This example requires the "EXTRA-MOLECULE" package. # If you encounter the error *"Invalid dihedral_style"*, then see this page: # https://lammps.sandia.gov/doc/Build_package.html # for instructions to compile LAMMPS to support this package. # 2) It also may require additional features and bug fixes for LAMMPS. # So, be sure to download and copy the "additional_lammps_code" from # http://moltemplate.org (upper-left corner menu) # 3) Unpack it # 4) copy the .cpp and .h files to the src folding of your lammps installation. # 5) Compile LAMMPS. # # If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" # then you made a mistake in the instructions above. # -- Init section -- include system.in.init # -- Atom definition section -- read_data system.data # -- Settings Section -- include system.in.settings # -- Run section -- dump 1 all custom 50 traj.lammpstrj id mol type x y z ix iy iz minimize 1.0e-5 1.0e-7 500 2000 write_data system_after_min.data moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/run.in.npt000066400000000000000000000043271505070741300316010ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, or run it using ./README_sh.) # # -------- REQUIREMENTS: --------- # 1) This example requires the "EXTRA-MOLECULE" package. # If you encounter the error *"Invalid dihedral_style"*, then see this page: # https://lammps.sandia.gov/doc/Build_package.html # for instructions to compile LAMMPS to support this package. # 2) It also may require additional features and bug fixes for LAMMPS. # So, after typing "make yes-user-misc" in to the shell, ... # be sure to download and copy the "additional_lammps_code" from # http://moltemplate.org (upper-left corner menu) # 3) Unpack it # 4) copy the .cpp and .h files to the src folding of your lammps installation. # 5) Compile LAMMPS. # # If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" # then you made a mistake in the instructions above. # # -- Init Section -- include system.in.init # -- Atom Definition Section -- #read_data system.data #(this works also but commenting out) read_data system_after_min.data # -- Settings Section -- include system.in.settings # -- Run Section -- timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs dump 1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal vol epair ebond eangle thermo 1000 # time interval for printing out "thermo" data fix fxlan all langevin 300.0 300.0 120 48279 fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy # Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon # (for the "epsilon" used by the coarse-grained lipid), and # to 0.33*epsilon (for the "epsilon" used in the coarse-grained protein) # Note: The langevin damping parameter "120" corresponds to # the 0.12ps damping time used in Watson et. al JCP 2011. # Note: We maintain the system system at constant (zero) tention # using a barostat damping parameter Pdamp=1000 ("0 0 1000") # optional (not sure if this helps): # balance x uniform y uniform run 100000 write_data system_after_npt.data moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein/run.in.nvt000066400000000000000000000050111505070741300315760ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, or run it using ./README_sh.) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # # -------- LAMMPS REQUIREMENTS: --------- # 1) This example requires the "EXTRA-MOLECULE" package. # If you encounter the error *"Invalid dihedral_style"*, then see this page: # https://lammps.sandia.gov/doc/Build_package.html # for instructions to compile LAMMPS to support this package. # 2) It also may require additional features and bug fixes for LAMMPS. # So, after typing "make yes-user-misc" in to the shell, ... # be sure to download and copy the "additional_lammps_code" from # http://moltemplate.org (upper-left corner menu) # 3) Unpack it # 4) copy the .cpp and .h files to the src folding of your lammps installation. # 5) Compile LAMMPS. # # If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" # then you made a mistake in the instructions above. # # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data system_after_npt.data # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs dump 1 all custom 10000 traj_nvt.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal vol epair ebond eangle thermo 1000 # time interval for printing out "thermo" data fix fxlan all langevin 300.0 300.0 120 48279 fix fxnve all nve # Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. # So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. # Note: The langevin damping parameter "120" corresponds to # the 0.12ps damping time used in Watson et. al JCP 2011. #restart 500000 run 50000000 write_data system_after_nvt.data # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also.) moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/000077500000000000000000000000001505070741300331305ustar00rootroot00000000000000README.md000066400000000000000000000105141505070741300343310ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010Lipid membrane vesicle with membrane protein inclusions ==================== This example shows how to build a spherical vesicle made from DPPC lipids and 120 trans-membrane protein inclusions. The coordinates for the ingredients of the vesicle are generated by PACKMOL (a 3rd-party tool). This is a slow example because PACKMOL has difficulty packing molecules uniformly on a surface. Several simulations are necessary to close holes in the membrane created by PACKMOL. ### Images ### Prerequisites 1) This example requires PACKMOL. You can download PACKMOL [here](http://www.ime.unicamp.br/~martinez/packmol/) (Moltemplate does not come with an easy way to generate spherically-symmetric structures, so I used the PACKMOL program to move the lipids into position.) 2) This example requires custom features to be added to LAMMPS, which usually require LAMMPS to be compiled from source code. If you encounter the error *"Invalid pair_style"*, then you must add these features to LAMMPS. To do that: a) Download the LAMMPS source code (if you have not yet done so), either from https://lammps.sandia.gov/download.html, or using *"git clone https://github.com/lammps/lammps ~/lammps_src"* b) download the "additional_lammps_code" from http://moltemplate.org (upper-left corner menu) c) unpack it d) copy the .cpp and .h files to the src folding of your lammps installation. e) (re)compile LAMMPS. 3) This example uses "dihedral_style fourier" which requires a version of LAMMPS compiled with support for the optional "EXTRA-MOLECULE" package. If you encounter the error *"Invalid dihedral_style"*, then see [this page](https://docs.lammps.org/Build_package.html) for instructions to compile LAMMPS to support this package. ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) ### Details This example contains a coarse-grained model of a 4-helix bundle protein inserted into a lipid bilayer (made from a mixture of DPPC and DLPC). #### Protein Model The coarse-grained protein is described in: G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) Here we use the "AUF2" model described in that paper. (In the paper, the protein is soluble and the hydrophobic beads face inwards. In this simulation, the protein is embedded in a lipid bilayer and the hydrophobic beads face outwards towards the lipids.) #### Memebrane Model The DPPC lipid bilayer is described in: 1) G. Brannigan, P.F. Philips, and F.L.H. Brown, Physical Review E, Vol 72, 011915 (2005) 2) M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown, J. Chem. Phys. 135, 244701 (2011) As in Watson(JCP 2011), rigid bond-length constraints, have been replaced by harmonic bonds. --- Building the files necessary to run a simulation in LAMMPS --- step 1) Run PACKMOL Type these commands into the shell. (Each command could take several hours.) cd packmol_files packmol < step1_proteins.inp # This step determines the protein's location packmol < step2_innerlayer.inp # this step builds the inner monolayer packmol < step3_outerlayer.inp # this step builds the outer monolayer cd .. step 2) Run MOLTEMPLATE Type these commands into the shell. (This could take up to 10 minutes.) cd moltemplate_files moltemplate.sh system.lt -xyz ../system.xyz mv -f system.in* system.data ../ cp -f table_int.dat ../ cd .. --- Running LAMMPS --- step3) Run LAMMPS: Type these commands into the shell. (This could take days.) lmp_mpi -i run.in.min # Minimize the system (important, and very slow) lmp_mpi -i run.in.make_uniform lmp_mpi -i run_T=360K.in # Run a simulation at constant tmperature If you have compiled the MPI version of lammps, you can run lammps in parallel: mpiexec -np 4 lmp_mpi -i run.in.min mpiexec -np 4 lmp_mpi -i run.in.make_uniform mpiexec -np 4 lmp_mpi -i run.in_T=360K (Assuming you have 4 cores, for example.) README_WARNING.txt000066400000000000000000000022521505070741300357350ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010WARNINGS: This example was only intented to be a technical demonstration to show how to combine totally different kinds of coarse-grained molecules (with different kinds of force-fields) together in the same simulation in LAMMPS. Tuning the force-field parameters to get realistic results was not the goal. 1) If my understand is correct, this lipid model was not originally designed to be used in vesicles with such high curvature. It is not clear whether it will behave realistically when placed in such a small vesicle. The inner layer shows signs of being in the gel phase at 300K, so for the example, I raised the temperature to 345K to reduce this. I suspect other lipid models could behave differently at these temperatures and curvatures. 2) The protein model was originally globular and was heavily modified to make it stable in a lipid bilayer. Its behavior in a membrane is has not been characterized. In addition, I have noticed that newer versions of PACKMOL do not always succeed at generating a spherical vesicle in a reasonable amount of time. (You may have to play with the .inp files in the packmol_files directory to get PACKMOL to produce any files at all.) README_run.sh000077500000000000000000000026021505070741300352310ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with MOLTEMPLATE and PACKMOL: # system.in.init, system.in.settings, system.in.coords, system.data, # and table_int.dat # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # Assuming "lmp_mpi" is the name of the LAMMPS binary, # run lammps in this order: lmp_serial -i run.in.min # Minimize the system (important and very slow) lmp_serial -i run.in.make_uniform # Trap the lipids between concentric # spherical shells and equilibrate. This insures # that the lipids are distributed uniformly # on the spherical surface. (Unfortunately, # PACKMOL does not guarantee this.) lmp_serial -i run_T=345K.in # Let the vesicle relax and equilibrate. # (Temperature was chosen to avoid the membrane # gel phase which occurs with this model in # vesicles of this size.) #If you have compiled the MPI version of lammps, you can run lammps in parallel # mpirun -np 16 lmp_mpi -i run.in.min # or # mpirun -np 16 lmp_mpi -i run.in.nvt # (assuming you have 16 processors available) README_setup.sh000077500000000000000000000045231505070741300355710ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # First, generate the coordinates (the "system.xyz" file). # (This can be a very slow process.) # check if packmol exists before running if ! hash packmol 2>/dev/null; then echo "packmol not found. This example cannot be run." exit 1 fi cd packmol_files # You must run each packmol commend one after the other. # # NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding # "inp" file (edit the "tolerance" and "distscale"). This should not happen, # but keep in mind that PACKMOL can be very slow. (Step3 takes several days.) # # NOTE: You can also usually interrupt packmol after 1 hour. The solution # at that point (an .xyz file) should be good enough for use. # (Of course, you should check to see that the file exists and the # structure looks reasonable visually before interrupting packmol. Small # holes are okay. The simulation protocol we use should close them.) packmol < step1_proteins.inp # This step determines the protein's location # It takes ~40 minutes (on a 2015 intel i7) packmol < step2_innerlayer.inp # This step builds the inner monolayer # It takes ~10 hours packmol < step3_outerlayer.inp # This step builds the outer monolayer # It takes ~1-3 days cd .. # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate # (Note: we use the final .xyz file we created earlier.) moltemplate.sh -xyz ../packmol_files/step3_outerlayer.xyz system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # The "table_int.dat" file contains tabular data for the lipid INT-INT atom # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, # so I might look for a way to get rid of it later.) cp -f table_int.dat ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055351505070741300366520ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.5 -0.5 -0.5} pbc box -shiftcenterrel {-0.5 -0.5 -0.5} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. 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Z]04w܁6dYdp񄾀@-S XD_x4oUcXV~ v& w+it K\ $1IR+E'[>2,XkrPb%"ph& \V_+ԈXP8 GK  +Ht\H"A54mA_d}qPrPPC[Ys׊"RI8묬zjd.M#0`u݁K:,#QcN $k: (\}7"p]WX>2I~_X0l4NDeCwxTJ0 ,N1s Z!Eg4moltemplate_files/000077500000000000000000000000001505070741300365565ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be20101beadProtSci2010.lt000066400000000000000000000230551505070741300417070ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/moltemplate_files# This file defines a 4-helix bundle coarse-grained protein model (AUF2) used in # G. Bellesia, AI Jewett, and J-E Shea, # Protein Science, Vol19 141-154 (2010) # # Strategy: # #1) First I'll define some building blocks (A16, B16, T3) # which are helices, sheets and turns of a predetermined length) # #2) Then I'll copy and paste them together to build # a 4-helix bundle (or a 4-strand beta-barrel). # This approach is optional. If your protein has helices which are not # identical, you should probably just include all 4 helices in a single # "Data Atoms" section and don't try to subdivide the protein into pieces.) 1beadProtSci2010 { # <-- enclose definitions in a namespace for portability # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) A16 { # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol:... @atom:../sL 0.0 -2.4 -2.4 0.0 $atom:a2 $mol:... @atom:../sL 0.0 2.4 -2.4 3.6 $atom:a3 $mol:... @atom:../sH 0.0 2.4 2.4 7.2 $atom:a4 $mol:... @atom:../sH 0.0 -2.4 2.4 10.8 $atom:a5 $mol:... @atom:../sL 0.0 -2.4 -2.4 14.4 $atom:a6 $mol:... @atom:../sL 0.0 2.4 -2.4 18.0 $atom:a7 $mol:... @atom:../sH 0.0 2.4 2.4 21.6 $atom:a8 $mol:... @atom:../sH 0.0 -2.4 2.4 25.2 $atom:a9 $mol:... @atom:../sL 0.0 -2.4 -2.4 28.8 $atom:a10 $mol:... @atom:../sL 0.0 2.4 -2.4 32.4 $atom:a11 $mol:... @atom:../sH 0.0 2.4 2.4 36.0 $atom:a12 $mol:... @atom:../sH 0.0 -2.4 2.4 39.6 $atom:a13 $mol:... @atom:../sL 0.0 -2.4 -2.4 43.2 $atom:a14 $mol:... @atom:../sL 0.0 2.4 -2.4 46.8 $atom:a15 $mol:... @atom:../sH 0.0 2.4 2.4 50.4 $atom:a16 $mol:... @atom:../sH 0.0 -2.4 2.4 54.0 } write('Data Bonds') { $bond:b1 @bond:../backbone $atom:a1 $atom:a2 $bond:b2 @bond:../backbone $atom:a2 $atom:a3 $bond:b3 @bond:../backbone $atom:a3 $atom:a4 $bond:b4 @bond:../backbone $atom:a4 $atom:a5 $bond:b5 @bond:../backbone $atom:a5 $atom:a6 $bond:b6 @bond:../backbone $atom:a6 $atom:a7 $bond:b7 @bond:../backbone $atom:a7 $atom:a8 $bond:b8 @bond:../backbone $atom:a8 $atom:a9 $bond:b9 @bond:../backbone $atom:a9 $atom:a10 $bond:b10 @bond:../backbone $atom:a10 $atom:a11 $bond:b11 @bond:../backbone $atom:a11 $atom:a12 $bond:b12 @bond:../backbone $atom:a12 $atom:a13 $bond:b13 @bond:../backbone $atom:a13 $atom:a14 $bond:b14 @bond:../backbone $atom:a14 $atom:a15 $bond:b15 @bond:../backbone $atom:a15 $atom:a16 } } # A16 T3 { # T3 is a "turn" region consisting of 3 beads # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol:... @atom:../tN 0.0 -4.8 0.0 0.0 $atom:a2 $mol:... @atom:../tN 0.0 0.0 3.3 -1.44 $atom:a3 $mol:... @atom:../tN 0.0 4.8 0.0 0.0 } write('Data Bonds') { $bond:b1 @bond:../backbone $atom:a1 $atom:a2 $bond:b2 @bond:../backbone $atom:a2 $atom:a3 } } # T3 # ----- Now build a larger molecule using A16 and T3 ------- # Create a 4-Helix bundle. # In this version, the hydrophobic beads are poing outward. # I oriented them this way because I want to place this protein in a membrane. # (There is another file in this directory containing alternate version # of this same molecule with the hydrophobic beads pointing inward.) 4HelixInsideOut { create_var { $mol } # <--optional: make all atoms share the same molecule ID helix1 = new A16.rot(-225, 0,0,1).move(-5.70,-5.70,-32.4) helix2 = new A16.rot(-135, 0,0,1).move( 5.70,-5.70,-28.8) helix3 = new A16.rot( -45, 0,0,1).move( 5.70, 5.70,-25.2) helix4 = new A16.rot( 45, 0,0,1).move(-5.70, 5.70,-21.6) turn1 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot( 10,0,0,1).move(0.78,-4.2, 27.9) turn2 = new T3.rot(-10,1,0,0).rot( 20,0,1,0).rot(-70,0,0,1).move(4.55, 2.4,-33.0) turn3 = new T3.rot(180,1,0,0).rot(-20,0,1,0).rot(190,0,0,1).move(-0.78,4.2, 34.2) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 } } # 4HelixInsideOut # -------- Minor coordinates adjustment: ----------- # Those coordinates in the commands above are a little too large. # To make it easier to type them in, I was using sigma=6.0 Angstroms. # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6 = 0.8) 4HelixInsideOut.scale(0.8) # Note: "scale()" only effects the initial coordinates of # the molecule, not the force field parameters. # (If you plan to minimize the molecule, you don't need to # be so careful about the initial coordinates. In that case, # you don't have worry about "scale()". Feel free to remove.) # -------------- Force-Field Parameters ------------ # Units and force-field styles for this protein model # (These can be overridden later.) write_once("In Init") { units lj #(temperature should be specified in energy units) atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid fourier pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 21.0 24.0 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) } # --- Distance Units --- # In this version of the model, sigma (the bond-length # and particle diameter) is rounded to 4.8 Angstroms. # # --- Energy & Temperature Units --- # In this protein model, "epsilon" represents the free energy # bonus for bringing two hydrophobic amino acids together. # Here I choose to set epsilon to 1.806551818181818 kcal/mole. # This value was chosen so that a temperature of 345 Kelvin lies at # 0.33 epsilon, which is the unfolding temperature of the marginally stable # "ASF1" protein model from the Bellesia et al 2010 paper. # I chose to make this protein stable at 345 degrees instead of 300 degrees # in order to compensate for needing to run the simulations at higher # temperatures than normal. At 300L, the lipid model we are using # is prone to be trapped in the "gel" phase at 300K, when in a vesicle. # This choice insures that both the "ASF1" model from that paper, # as well as the much more stable "AUF2" protein we use here (which # unfolds at 0.42*eps) should definitely remain stable at 345 degrees Kelvin, # in the bulk at least. (However it's not clear that these energy # parameters will work well for a protein in membrane. Perhaps I'll # run some tests and fine tune these parameters for this scenario.) # 2-body (non-bonded) interactions: # # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) # # i j pairstylename eps sig K L # write_once("In Settings") { pair_coeff @atom:sH @atom:sH lj/charmm/coul/charmm/inter 2.07753457 4.8 1 -1 pair_coeff @atom:sL @atom:sL lj/charmm/coul/charmm/inter 2.07753457 4.8 1 0 pair_coeff @atom:tN @atom:tN lj/charmm/coul/charmm/inter 2.07753457 4.8 1 0 } # The exact value of the bond_coeff does not matter too much as long as # it is "stiff enough". Here I use a softer bond spring than the one # used in the paper so that I can increase the time step. # I also use a relatively soft spring to constrain the bond angles. # bond_coeff bondType bondstylename k r0 write_once("In Settings") { bond_coeff @bond:1beadProtSci2010/backbone harmonic 11.5 4.8 } # angleType atomtypes1 2 3 bondtypes1 2 write_once("Data Angles By Type") { @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* } # angle_coeff angleType anglestylename k theta0 write_once("In Settings") { angle_coeff @angle:backbone harmonic 115.0 105.0 } # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 write_once("Data Dihedrals By Type") { # For a chain of sH and sL atoms, use the @dihedral:delta65_0 # parameters. (This corresponds to the "AUF2" model from the # Bellesia et. al 2010 paper.) @dihedral:delta65_0 @atom:s* @atom:s* @atom:s* @atom:s* * * * # If "tN" (turn) atoms are present, use the @dihedral:turn parameters @dihedral:turn @atom:tN @atom:* @atom:* @atom:* * * * } write_once("In Settings") { dihedral_coeff @dihedral:delta60_0 fourier 2 2.49304 3 0 2.49304 1 -60.0 dihedral_coeff @dihedral:delta65_0 fourier 2 2.49304 3 0 2.49304 1 -65.0 dihedral_coeff @dihedral:turn fourier 1 0.41551 3 0 # Note: 2.49304=1.2*epsilon and 0.41551=0.2*epsilon. } # --- Mass Units --- # masses were chosen so that a verlet timestep of 1.0 is numerically stable write_once("Data Masses") { @atom:1beadProtSci2010/sH 3000.0 @atom:1beadProtSci2010/sL 3000.0 @atom:1beadProtSci2010/tN 3000.0 } } # 1beadProtSci2010 (namespace) 1beadProtSci2010_variations.lt000066400000000000000000000235151505070741300441470ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/moltemplate_files### THIS FILE IS OPTIONAL AND IS NOT NECESSARY. IN THIS FILE, I DEFINED SOME ## ### ADDITIONAL PROTEIN TYPES FROM THE PAPER THAT I DID NOT USE IN THIS EXAMPLE## # # This file defines a family of coarse-grained protein models used in: # G. Bellesia, AI Jewett, and J-E Shea, # Protein Science, Vol19 141-154 (2010) # # Strategy: # #1) First I'll define some building blocks (A16, B16, T3) # which are helices, sheets and turns of a predetermined length) import "1beadProtSci2010.lt" # We defined A16 and T3 earlier in "1beadPRotSci2010.lt" Will define B16 below # #2) Then I'll copy and paste them together to build # a 4-helix bundle or a 4-strand beta-barrel. 1beadProtSci2010 { #<-- Add new molecules to existing namespace defined earlier # This way we don't have to start from scratch. We can # use all the atom types and angle settings defined earlier # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) B16 { # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol:... @atom:../sL 0.0 -1.8 0.0 0.0 $atom:a2 $mol:... @atom:../sH 0.0 1.8 0.0 4.8 $atom:a3 $mol:... @atom:../sL 0.0 -1.8 0.0 9.6 $atom:a4 $mol:... @atom:../sH 0.0 1.8 0.0 14.4 $atom:a5 $mol:... @atom:../sL 0.0 -1.8 0.0 19.2 $atom:a6 $mol:... @atom:../sH 0.0 1.8 0.0 24.0 $atom:a7 $mol:... @atom:../sL 0.0 -1.8 0.0 28.8 $atom:a8 $mol:... @atom:../sH 0.0 1.8 0.0 33.6 $atom:a9 $mol:... @atom:../sL 0.0 -1.8 0.0 38.4 $atom:a10 $mol:... @atom:../sH 0.0 1.8 0.0 43.2 $atom:a11 $mol:... @atom:../sL 0.0 -1.8 0.0 48.0 $atom:a12 $mol:... @atom:../sH 0.0 1.8 0.0 52.8 $atom:a13 $mol:... @atom:../sL 0.0 -1.8 0.0 57.6 $atom:a14 $mol:... @atom:../sH 0.0 1.8 0.0 62.4 $atom:a15 $mol:... @atom:../sL 0.0 -1.8 0.0 67.2 $atom:a16 $mol:... @atom:../sH 0.0 1.8 0.0 72.0 } write('Data Bonds') { $bond:b1 @bond:../backbone $atom:a1 $atom:a2 $bond:b2 @bond:../backbone $atom:a2 $atom:a3 $bond:b3 @bond:../backbone $atom:a3 $atom:a4 $bond:b4 @bond:../backbone $atom:a4 $atom:a5 $bond:b5 @bond:../backbone $atom:a5 $atom:a6 $bond:b6 @bond:../backbone $atom:a6 $atom:a7 $bond:b7 @bond:../backbone $atom:a7 $atom:a8 $bond:b8 @bond:../backbone $atom:a8 $atom:a9 $bond:b9 @bond:../backbone $atom:a9 $atom:a10 $bond:b10 @bond:../backbone $atom:a10 $atom:a11 $bond:b11 @bond:../backbone $atom:a11 $atom:a12 $bond:b12 @bond:../backbone $atom:a12 $atom:a13 $bond:b13 @bond:../backbone $atom:a13 $atom:a14 $bond:b14 @bond:../backbone $atom:a14 $atom:a15 $bond:b15 @bond:../backbone $atom:a15 $atom:a16 } } # B16 # ----- Now build larger molecules using B16 and T3 ------- 4SheetBarrel { create_var { $mol } # <--optional: make all atoms share the same molecule ID sheet1 = new B16.rot( 45, 0,0,1).move(-4.762203156,-4.762203156, -36.0) sheet2 = new B16.rot( 135, 0,0,1).move( 4.762203156,-4.762203156, -36.0) sheet3 = new B16.rot( 225, 0,0,1).move( 4.762203156, 4.762203156, -36.0) sheet4 = new B16.rot( 315, 0,0,1).move(-4.762203156, 4.762203156, -36.0) turn1 = new T3.rot(180,1,0,0).rot( 0, 0,0,1).move( 0, -7.8, 39.6) turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(4.2, 0.0,-41.4) turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move( 0, 7.8, 39.6) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 } } # Below I define several alternate conformations of the"4HelixBundleInsideOut" # molecule I defined earlier in "1beadProtSci2010.lt". Same molecule however. 4HelixBundle { create_var { $mol } # <--optional: make all atoms share the same molecule ID helix1 = new A16.rot( -45, 0,0,1).move(-5.70,-5.70,-32.4) helix2 = new A16.rot( 45, 0,0,1).move( 5.70,-5.70,-28.8) helix3 = new A16.rot( 135, 0,0,1).move( 5.70, 5.70,-25.2) helix4 = new A16.rot( 225, 0,0,1).move(-5.70, 5.70,-21.6) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 } turn1 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot( 8,0,0,1).move(-3.6,-4.8,28.2) turn2 = new T3.rot(-5,1,0,0).rot( 21,0,1,0).rot(-100,0,0,1).move(4.2,-0.66,-30.9) turn3 = new T3.rot(150,1,0,0).rot(-23,0,1,0).rot(188,0,0,1).move(3.6,4.8,35.4) } # 4HelixBundle # --- alternate conformations (same molecule) ---- # In the following version, the helices are oriented in a similar way, # but they are separated a little further away from eachother. 4HelixBundleLoose { create_var { $mol } # <--optional: make all atoms share the same molecule ID helix1 = new A16.rot( -45, 0,0,1).move(-6.7347723,-6.7347723, -27.0) helix2 = new A16.rot( 45, 0,0,1).move( 6.7347723,-6.7347723, -27.0) helix3 = new A16.rot( 135, 0,0,1).move( 6.7347723, 6.7347723, -27.0) helix4 = new A16.rot( 225, 0,0,1).move(-6.7347723, 6.7347723, -27.0) turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-1.2,-4.2,32.4) turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(4.2,-0.9,-28.8) turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(1.2,4.2,32.4) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 } } # In following version, the helices are oriented in a similar way, # but they are separated a little further away from eachother. 4HelixInsideOutLoose { create_var { $mol } # <--optional: make all atoms share the same molecule ID helix1 = new A16.rot(-225, 0,0,1).move(-6.7347723,-6.7347723, -27.0) helix2 = new A16.rot(-135, 0,0,1).move( 6.7347723,-6.7347723, -27.0) helix3 = new A16.rot( -45, 0,0,1).move( 6.7347723, 6.7347723, -27.0) helix4 = new A16.rot( 45, 0,0,1).move(-6.7347723, 6.7347723, -27.0) turn1 = new T3.rot(180,1,0,0).rot( 10,0,0,1).move( 0.78,-4.2,28.8) turn2 = new T3.rot( 70,1,0,0).rot(-70,0,0,1).move( 10.8,2.4,-28.2) turn3 = new T3.rot(180,1,0,0).rot(190,0,0,1).move(-0.78,4.2,28.8) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 } } # 4HelixInsideOutLoose # In the following version, the 4 helices are arranged next to each other, # side-by-side, in a planar conformation (instead of a compact bundle). 4HelixPlanar { create_var { $mol } # <--optional: make all atoms share the same molecule ID helix1 = new A16.rot(-00, 0,0,1).move(0, 0, -27.0) helix2 = new A16.rot( 00, 0,0,1).move(14.4, 0, -27.0) helix3 = new A16.rot(-00, 0,0,1).move(28.8, 0, -27.0) helix4 = new A16.rot( 00, 0,0,1).move(43.2, 0, -27.0) turn1 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move( 4.8, 0, 31.8) turn2 = new T3.rot( 0,1,0,0).rot(180,0,0,1).move(19.2, 0,-31.8) turn3 = new T3.rot(180,1,0,0).rot( 0,0,0,1).move(34.6, 0, 31.8) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 } } # 4HelixPlanar # -------- Minor coordinates adjustment: ----------- # Those coordinates in the commands above are a little too large. # To make it easier to type them in, I was using sigma=6.0 Angstroms. # Instead, here I'll try using sigma=4.8 Angstroms. 4.8/6.0 = 0.8) 4SheetBarrel.scale(0.8) 4HelixBundle.scale(0.8) 4HelixBundleLoose.scale(0.8) 4HelixInsideOutLoose.scale(0.8) 4HelixPlanar.scale(0.8) # Note: "scale()" only effects the initial coordinates of # the molecule, not the force field parameters. # (If you plan to minimize the molecule, you don't need to # be so careful about the initial coordinates. In that case, # you don't have worry about "scale()". Feel free to remove.) } # 1beadProtSci2010 (namespace) CGLipidBr2005.lt000066400000000000000000000173161505070741300411750ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/moltemplate_files# Note: # # This example may require additional features to be added to LAMMPS. If # LAMMPS complains about an "Invalid pair_style", then download copy the # "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS # "src" directory and recompile LAMMPS. # # -------- Description -------- # # This example contains an implementation of the DPPC lipid bilayer described in # G. Brannigan, P.F. Philips, and F.L.H. Brown, # Physical Review E, Vol 72, 011915 (2005) # and: # M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown # J. Chem. Phys. 135, 244701 (2011) # # As in Watson(JCP 2011), rigid bond-length constraints have been replaced # by harmonic bonds. # # A truncated version of this lipid (named "DLPC") has also been added. # Unlike the original "DPPC" molecule model, "DLPC" has not been carefully # parameterized to reproduce the correct behavior in a lipid bilayer mixture. # # Units: # # The "epsilon" parameter in their model is approximately 2.75 kJ/mole # ( = 0.657265774378585 kcal/mole, using 1kcal=4.184kJ) # The "sigma" parameter corresponds to 7.5 angstroms. CGLipidBr2005 { write_once("In Init") { # -- Default styles for "CGLipidBr2005" -- units lj #(temperature should be specified in energy units) atom_style full # (Hybrid force field styles were used for portability.) bond_style hybrid harmonic #angle_style hybrid cosine/delta # <- used in the original article angle_style hybrid harmonic # <- prevents unphysical acute angle turns # Explanation: # angle_style cosine/delta: U(theta) = k*(1-cos(theta-theta0)) # angle_style harmonic: U(theta) = k*(theta-theta0)^2 dihedral_style none improper_style none pair_style hybrid table linear 1130 & lj/charmm/coul/charmm/inter es4k4l 14.5 15 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" } DPPC { write("Data Atoms") { $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # DPPC head atom $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 } write("Data Bonds") { $bond:b1 @bond:../backbone $atom:h $atom:i $bond:b2 @bond:../backbone $atom:i $atom:t1 $bond:b3 @bond:../backbone $atom:t1 $atom:t2 $bond:b4 @bond:../backbone $atom:t2 $atom:t3 } write("Data Angles") { $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 } # Define properties of the local (lipid-specific) atom:head type atom: write_once("In Settings") { pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 } # masses were chosen so that a verlet timestep of 1.0 is numerically stable write_once("Data Masses") { @atom:head 5000.0 } } #DPPC DLPC { write("Data Atoms") { $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # DLPC head atom $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 } write("Data Bonds") { $bond:b1 @bond:../backbone $atom:h $atom:i $bond:b2 @bond:../backbone $atom:i $atom:t1 $bond:b3 @bond:../backbone $atom:t1 $atom:t2 } write("Data Angles") { $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 } # Define properties of the local (lipid-specific) atom:head type atom: write_once("In Settings") { pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 } # masses were chosen so that a verlet timestep of 1.0 is numerically stable write_once("Data Masses") { @atom:head 5000.0 } } #DLPC # Particles and properties shared by all lipid types: # masses were chosen so that a verlet timestep of 1.0 is numerically stable write_once("Data Masses") { @atom:int 5000.0 @atom:tail 5000.0 } write_once("In Settings") { # -- Default settings/parameters for "CGLipidBr2005" -- # (Hybrid bond & angle styles were used for portability.) # As in Watson(JCP 2011), rigid bond-length constraints # have been replaced by harmonic bonds. # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 } write_once("In Settings") { # cosine/delta: U(theta) = k*(1-cos(theta-theta0)) #angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps # harmonic: U(theta) = k*(theta-theta0)^2 not (k/2)*(theta-theta0)^2 angle_coeff @angle:backbone harmonic 9.85898661 180 #<-->30*eps } # I use a stiffer bond-angle than the original Brannigan & Brown 2005 paper # to attempt to compensate for the fact that here we are using a lipid # mixture of DPPC and DLPC. (The mixture of lipids introduces a great deal # of disorder into the bilayer which would not be present in a DPPC bilayer. # This causes pores to form. Increasing the angle stiffness prevents this.) write_once("In Settings") { # The interaction of "atom:int" with other "atom:int" atoms is given by # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at # r=3*sigma. This was implemented using pair_style table. # Unfortunately, mixing lj/charmm and "table" pair styles in the same # simulation is very inneficient. pair_coeff @atom:int @atom:int table table_int.dat INT # The interaction of tail beads with eachother is given by the formula below # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 # The interaction between head beads from different types of lipids # is (currently) repulsive: pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 } # write_once("In Settings") # Note: I divided epsilon by 4 to get "0.1643" because we are using the # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) # (The "es4k4l" coeffstyle is the default.) Using this convention makes it # easier to mix this coarse-grained lipid model with other molecular models. } # CGLipidBr2005 # Note: This example has not been optimized for speed. # # Unfortunately, using both lj/charmm and "table" pair styles in the same # simulation seems to be very inneficient. (The simulation is twice as slow # as using only the "lj/charmm" pair styles for every pairwise interaction, # ...and about 25% slower than using "table" for every pairwise interaction. # However the lennard-jones pair styles support mixing, so we use them to # make it easier to run these molecules with other molecules which don't use # pair_table. I felt that portability was worth the extra 25% slow down.) README.sh000077500000000000000000000016241505070741300400550ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/moltemplate_files# This example shows how to build a multicomponent spherical vesicle. # The lipid bilayer is composed of two different lipids (DPPC and DLPC), # The vesicle contains 120 trans-membrane protein inclusions. # # ---------------- Prerequisites: ------------------ # You must run packmol to generate the coordinates beforehand. # Afterwards, move and rename the final coordinate file to "../system.xyz" # To do this, check the README.sh file in the ../packmol_files directory. # (or follow these instructions below) # # cd ../packmol_files # packmol < step1_proteins.inp # packmol < step2_innerlayer.inp # packmol < step3_outerlayer.inp # This creates a file named "../packmol_files/step3_outerlayer.xyz" # # These steps could take a few hours (or an entire day). # # --- After you have done that, you can run moltemplate using this command: --- moltemplate.sh -xyz ../packmol_files/step3_outerlayer.xyz system.lt calc_table/000077500000000000000000000000001505070741300406275ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/moltemplate_filescalc_CGLipidTableINTvsINT.py000077500000000000000000000016111505070741300457070ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/moltemplate_files/calc_table#!/usr/bin/env python3 # Calculate a table of pairwise energies and forces between "INT" atoms # in the lipid membrane model described in # Brannigan et al, Phys Rev E, 72, 011915 (2005) # The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) # However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity) def U(r, eps, sigma): return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) def F(r, eps, sigma): return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) epsilon = 2.75/4.184 # kcal/mole sigma = 7.5 Rmin = 0.02 Rmax = 22.6 rcut = 22.5 N = 1130 for i in range(0,N): r = Rmin + i*(Rmax-Rmin)/(N-1) U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) F_r = F(r, epsilon, sigma) if r > rcut: U_r = 0.0 F_r = 0.0 print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) version_charmm_cutoff/000077500000000000000000000000001505070741300452115ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/moltemplate_files/calc_tablecalc_table.py000077500000000000000000000045421505070741300476440ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/moltemplate_files/calc_table/version_charmm_cutoff#!/usr/bin/env python3 # Calculate a table of pairwise energies and forces between "INT" atoms # in the lipid membrane model described in # Brannigan et al, Phys Rev E, 72, 011915 (2005) # The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) # I realized later this is not what we want because although energy is conserved # all enrgies are shifted with respect to energies used in the Brannigan paper # (by 0.27 kcal/mole) and the later Watson JCP 2011 paper (by 0.224 kcal/mole). # (So don't use this.) # Calculate and print a def S(r, rc1, rc2, derivative=False): """ Calculate the switching function S(r) which decays continuously between 1 and 0 in the range from rc1 to rc2 (rc2>rc1): S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 I'm using the same smoothing/switching cutoff function used by the CHARMM force-fields. (I'm even using the same code to implement it, taken from lammps charmm/coul/charmm pair style, rewritten in python.) """ assert(rc2>rc1) rsq = r*r rc1sq = rc1*rc1 rc2sq = rc2*rc2 denom_lj_inv = (1.0 / ((rc2sq-rc1sq)* (rc2sq-rc1sq)* (rc2sq-rc1sq))) if rsq > rc2sq: return 0.0 elif rsq < rc1sq: if derivative: return 0.0 else: return 1.0 else: rc2sq_minus_rsq = (rc2sq - rsq) rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq if derivative: return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv) else: return (rc2sq_minus_rsq_sq * (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv) def U(r, eps, sigma): return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) def F(r, eps, sigma): return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) epsilon = 2.75/4.184 # kcal/mole sigma = 7.5 Rmin = 0.02 Rmax = 22.6 Rc1 = 22.0 Rc2 = 22.5 N = 1130 for i in range(0,N): r = Rmin + i*(Rmax-Rmin)/(N-1) U_r = U(r, epsilon, sigma) F_r = F(r, epsilon, sigma) # Multiply U(r) & F(r) by the smoothing/switch function U_r = U_r * S(r, Rc1, Rc2) F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) system.lt000066400000000000000000000162651505070741300404550ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/moltemplate_files# Description: # # This example shows how to build a multicomponent spherical vesicle. # The lipid bilayer is composed of a mixture of DPPC lipids with # 120 trans-membrane protein inclusions. # # The DPPC lipid model is described here: # G. Brannigan, P.F. Philips, and F.L.H. Brown, # Physical Review E, Vol 72, 011915 (2005) # The protein model is described here: # G. Bellesia, AI Jewett, and J-E Shea, # Protein Science, Vol19 141-154 (2010) # # NOTE: THE COORDINATES FOR THESE MOLECULES ARE GENERATED BY PACKMOL (see below) # # NOTE: # This example may require additional features to be added to LAMMPS. # If LAMMPS complains about an "Invalid pair_style", then copy the code # in the "additional_lammps_code" directory into your LAMMPS "src" directory # and recompile LAMMPS. # First, load the definitions of the molecules we will need: import "CGLipidBr2005.lt" using namespace CGLipidBr2005 import "1beadProtSci2010.lt" using namespace 1beadProtSci2010 # PREREQUISITES: # Coordinates for the molecules in this example are loaded from an .XYZ file # created by PACKMOL. This must be done in advance. (See ../packmol_files/) # # The XYZ file was created by PACKMOL in 3 steps: # (Add the proteins, then pack lipids in the inner & outer layers around them.) # # step1) Creae 120 proteins. Distribute them on the surface of the sphere. # # step2) Keeping the coordinates from step1 fixed, # Add 27000 DPPC lipids to the inner monolayer # # step3) Keeping the coordinates from steps 1 and 2 fixed, # Add 38000 DPPC lipids to the outer monolayer # # The order that molecules are created in moltemplate should match the order # they appear in the final XYZ file created by PACKMOL. (See above.) # Consequently I instantiate the molecules in the same order here: # Step 1) ---- protein inclusions ---- proteins = new 4HelixInsideOut [120] # Step 2) ---- inner monolayer ---- dppc_in = new DPPC [27000] # Step 3) ---- outer monolayer ---- dppc_out = new DPPC [38000] # ------------------ boundary conditions -------------------- write_once("Data Boundary") { -500.0 500.0 xlo xhi -500.0 500.0 ylo yhi -500.0 500.0 zlo zhi } # -------- interactions between protein and lipids ---------- # Note: All atom types must include the full path (the name of # the namespace which defined them as well as the atom type name). # (This is because we are no longer inside that namespace.) write_once("In Settings") { # Interactions between the protein and lipid atoms are usually # determined by mixing rules. However this is not possible some # for atoms (such as the "int" atoms in the lipid model which # interact using -1/r^2 attraction). Lorentz-Berthelot mixing # rules do not make sense for these atoms so we must explicitly # define their interaction with all other atoms. # i j pairstylename eps sig K L pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 2.07753457 7.5 1 -1 pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 2.07753457 7.5 1 0 pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 2.07753457 7.5 1 0 # We want the interactions between hydrophobic residues and atoms in # the interior of the lipid to be energetically similar to the attractive # interactions between hydrophobic residues. (See 1beadProtSci2010.) pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 2.07753457 7.5 1 -1 # All other interactions between proteins and lipids are steric. pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 2.07753457 7.5 1 0 pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 2.07753457 7.5 1 0 pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 2.07753457 7.5 1 0 pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 2.07753457 7.5 1 0 pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sH lj/charmm/coul/charmm/inter 2.07753457 7.5 1 0 pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 2.07753457 7.5 1 0 # We also add an artificial attractive interaction between the # turn residues of the protein and the lipid head groups in # order to keep the protein upright. This might not be necessary pair_coeff @atom:CGLipidBr2005/DPPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 2.07753457 6.0 1 -1 pair_coeff @atom:CGLipidBr2005/DLPC/head @atom:1beadProtSci2010/tN lj/charmm/coul/charmm/inter 2.07753457 6.0 1 -1 # Add a weak attractive interaction between hydrophilic "sL" beads # (Whose strength mimics the strength of interaction between tail beads # in the lipid. This was absent from the original protein model. # However without some kind of weak attraction between residues, # the negative pressure in the interior of the bilayer membrane # allways pulls the protein apart. Recall that in the membrane, # the hydrophobic beads in the protein will face outwards towards the lipid # tails leaving the hydrophilic amino acids of the protein in the interior. # In reality, these polar groups form hydrogen bonds with each other.) pair_coeff @atom:1beadProtSci2010/sL @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.37789 4.8 0.4 -1 # However these hydrophilic amino acids are not attracted to # the bilayer interior. pair_coeff @atom:CGLipidBr2005/int @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.18894 7.5 0.4 0 pair_coeff @atom:CGLipidBr2005/tail @atom:1beadProtSci2010/sL lj/charmm/coul/charmm/inter 0.18894 7.5 0.4 0 } # Finally, we must combine the two force-field styles which were used for # the coarse-grained lipid and protein. To do that, we write one last time # to the "In Init" section. When reading the "Init" section LAMMPS will # read these commands last and this will override any earlier settings. write_once("In Init") { # -- These styles override earlier settings -- units lj #(temperature should be specified in energy units) atom_style full # (Hybrid force field styles were used for portability.) bond_style hybrid harmonic angle_style hybrid cosine/delta harmonic dihedral_style hybrid fourier improper_style none pair_style hybrid table linear 1001 lj/charmm/coul/charmm/inter es4k4l 14.5 15 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" } # OPTIONAL: Since we use PACKMOL in this example, create a file # (named "log.cite.packmol") containing a link to the PACKMOL paper. write_once("log.cite.packmol") { L. Martinez, R. Andrade, E. G. Birgin, J. M. Martinez, PACKMOL: A package for building initial configurations for molecular dynamics simulations. Journal of Computational Chemistry, 30:2157-2164,2009. https://doi.org/10.1002/jcc.21224 } table_int.dat000066400000000000000000001321701505070741300412150ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/moltemplate_files# Table for the INT-INT interaction from # Brannigan et al, Phys Rev E, 72, 011915 (2005) # This table contains # i r_i U(r_i) -dU/dr|r_i # where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) INT N 1130 1 0.02 2.0331818401e+30 1.21990910406e+33 2 0.04 4.9638228518e+26 1.48914685554e+29 3 0.06 3.82579033251e+24 7.65158066501e+26 4 0.08 1.21187081343e+23 1.81780622014e+25 5 0.1 8.32791281704e+21 9.99349538045e+23 6 0.12 9.34030842897e+20 9.34030842897e+22 7 0.14 1.46892540453e+20 1.25907891817e+22 8 0.16 2.95866897809e+19 2.21900173357e+21 9 0.18 7.19889946863e+18 4.79926631242e+20 10 0.2 2.0331818401e+18 1.21990910406e+20 11 0.22 6.47834392264e+17 3.53364213962e+19 12 0.24 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-0.00515244404737 -0.0201652605278 1113 22.26 -0.00474968218459 -0.0201109582853 1114 22.28 -0.00434800441746 -0.0200568508172 1115 22.3 -0.00394740685922 -0.0200029372512 1116 22.32 -0.00354788564052 -0.0199492167196 1117 22.34 -0.0031494369093 -0.0198956883597 1118 22.36 -0.00275205683071 -0.0198423513132 1119 22.38 -0.00235574158704 -0.0197892047262 1120 22.4 -0.00196048737759 -0.0197362477497 1121 22.42 -0.00156629041861 -0.0196834795391 1122 22.44 -0.00117314694319 -0.0196308992543 1123 22.46 -0.000781053201174 -0.0195785060596 1124 22.48 -0.000390005459079 -0.019526299124 1125 22.5 0.0 -0.0194742776206 1126 22.52 0.0 0.0 1127 22.54 0.0 0.0 1128 22.56 0.0 0.0 1129 22.58 0.0 0.0 1130 22.6 0.0 0.0 packmol_files/000077500000000000000000000000001505070741300356615ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010DLPC.xyz000066400000000000000000000003651505070741300371630ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/packmol_files4 DLPC coarse-grained lipid 4 0.000000 0.000000 30.000000 2 0.000000 0.000000 22.500000 3 0.000000 0.000000 15.000000 3 0.000000 0.000000 7.500000 DPPC.xyz000066400000000000000000000004531505070741300371650ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/packmol_files5 DPPC coarse-grained lipid 1 0.000000 0.000000 33.750000 2 0.000000 0.000000 26.250000 3 0.000000 0.000000 18.750000 3 0.000000 0.000000 11.250000 3 0.000000 0.000000 3.750000 README.sh000077500000000000000000000026421505070741300371610ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/packmol_files# Here we generate the starting coordinates of the simulation # using PACKMOL. # You must run each packmol commend one after the other. # # NOTE: If PACKMOL gets stuck in an endless loop, then edit the corresponding # "inp" file (edit the "tolerance" and "distscale"). This should not happen, # but keep in mind that PACKMOL can be very slow. (Step3 takes several days.) # # NOTE: You can also usually interrupt packmol after 1 hour. The solution # at that point (an .xyz file) should be good enough for use. # (Of course, you should check to see that the file exists and the # structure looks reasonable visually before interrupting packmol. # Small holes are okay. The simulation protocol we use should close them.) packmol < step1_proteins.inp # This step determines the protein's location # It takes ~40 minutes (on a 2015 intel i7) packmol < step2_innerlayer.inp # This step builds the inner monolayer # It takes ~10 hours packmol < step3_outerlayer.inp # This step builds the outer monolayer # It takes ~1-3 days # NOTE: PLEASE USE "packmol", NOT "ppackmol". ("ppackmol" is the # parallel-version of packmol using OpemMP. This example has NOT been # tested with "ppackmol". Our impression was that the "ppackmol" # version is more likely to get stuck in an infinite loop. -Andrew 2015-8) protein.xyz000066400000000000000000000032501505070741300401150ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/packmol_files73 6 -1.80637 -4.465 -25.38 6 -4.465 -1.80637 -22.56 7 -7.12363 -4.465 -19.74 7 -4.465 -7.12363 -16.92 6 -1.80637 -4.465 -14.1 6 -4.465 -1.80637 -11.28 7 -7.12363 -4.465 -8.46 7 -4.465 -7.12363 -5.64 6 -1.80637 -4.465 -2.82 6 -4.465 -1.80637 0 7 -7.12363 -4.465 2.82 7 -4.465 -7.12363 5.64 6 -1.80637 -4.465 8.46 6 -4.465 -1.80637 11.28 7 -7.12363 -4.465 14.1 7 -4.465 -7.12363 16.92 6 4.465 -1.80637 -22.56 6 1.80637 -4.465 -19.74 7 4.465 -7.12363 -16.92 7 7.12363 -4.465 -14.1 6 4.465 -1.80637 -11.28 6 1.80637 -4.465 -8.46 7 4.465 -7.12363 -5.64 7 7.12363 -4.465 -2.82 6 4.465 -1.80637 0 6 1.80637 -4.465 2.82 7 4.465 -7.12363 5.64 7 7.12363 -4.465 8.46 6 4.465 -1.80637 11.28 6 1.80637 -4.465 14.1 7 4.465 -7.12363 16.92 7 7.12363 -4.465 19.74 6 1.80637 4.465 -19.74 6 4.465 1.80637 -16.92 7 7.12363 4.465 -14.1 7 4.465 7.12363 -11.28 6 1.80637 4.465 -8.46 6 4.465 1.80637 -5.64 7 7.12363 4.465 -2.82 7 4.465 7.12363 0 6 1.80637 4.465 2.82 6 4.465 1.80637 5.64 7 7.12363 4.465 8.46 7 4.465 7.12363 11.28 6 1.80637 4.465 14.1 6 4.465 1.80637 16.92 7 7.12363 4.465 19.74 7 4.465 7.12363 22.56 6 -4.465 1.80637 -16.92 6 -1.80637 4.465 -14.1 7 -4.465 7.12363 -11.28 7 -7.12363 4.465 -8.46 6 -4.465 1.80637 -5.64 6 -1.80637 4.465 -2.82 7 -4.465 7.12363 0 7 -7.12363 4.465 2.82 6 -4.465 1.80637 5.64 6 -1.80637 4.465 8.46 7 -4.465 7.12363 11.28 7 -7.12363 4.465 14.1 6 -4.465 1.80637 16.92 6 -1.80637 4.465 19.74 7 -4.465 7.12363 22.56 7 -7.12363 4.465 25.38 8 -2.86857 -3.90335 20.5688 8 0.679933 -5.90242 22.9149 8 4.09057 -2.67665 23.1412 8 2.35548 5.20055 -24.5638 8 5.58987 3.18503 -27.3156 8 4.77285 -1.44055 -27.1362 8 2.86857 3.90335 25.5038 8 -0.679933 5.90242 27.8499 8 -4.09057 2.67665 28.0762 step1_proteins.inp000066400000000000000000000020141505070741300413450ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/packmol_files# Step 1: Create a sphere of proteins lying # (In step 2 we will pack lipids around these proteins # # ----- Run using: ----- # packmol < step1_proteins.inp # (This takes about 30 minutes on an Intel i7 processor) # ----- Settings: ----- # All the atoms from diferent proteins will be at least 50.0 Angstrons apart. tolerance 50.0 # (Setting "discale" to 2.0 increases the typical separation # distance to approximately 2.0*50.0 = 100.0 Angstroms.) discale 2.0 # The other parameters below are optional: nloop 10000 maxit 20 seed 12345 sidemax 3000.0 # What fraction of the molecules are moved during "large moves"? (default 0.05) movefrac 0.05 # The output file name output step1_proteins.xyz # File types are in xyz format filetype xyz # First, specify the protein inclusions # We will pack the lipids around these later structure protein.xyz number 120 atoms 68 69 70 inside sphere 0. 0. 0. 276.3 end atoms atoms 65 66 67 71 72 73 outside sphere 0. 0. 0. 322.6 end atoms end structure step2_innerlayer.inp000066400000000000000000000024261505070741300416620ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/packmol_files# NOTE: YOU MUST COMPLETE STEP 1 BEFORE RUNNING PACKMOL ON THIS FILE # Step 2: Pack the lipids in the inner monolayer around the proteins from step1. # # ----- Run using: ----- # packmol < step2_innerlayer.inp # (This takes about 90 minutes on an Intel i7 processor) # ----- Settings: ----- # All the atoms from diferent molecules will be at least 5.5 Angstrons apart tolerance 5.5 # (Setting "discale" to 1.4 increases the typical separation # distance to approximately 1.4*5.5 = 7.7 Angstroms.) discale 1.4 # The other parameters below are optional: nloop 10000 maxit 20 seed 12345 sidemax 3000.0 # What fraction of the molecules are moved during "large moves"? (default 0.05) movefrac 0.05 # The output file name output step2_innerlayer.xyz # File types are in xyz format filetype xyz # The proteins whose position we determined earlier in step 1 # will be frozen in place during this step. structure step1_proteins.xyz number 1 fixed 0. 0. 0. 0. 0. 0. end structure # 27000 DPPC lipids will be put in a shell with their hydrophilic heads # (atom 1) pointing inwards, and their tails (atom 5) pointing outwards. structure DPPC.xyz number 27000 atoms 1 inside sphere 0. 0. 0. 270.0 end atoms atoms 5 outside sphere 0. 0. 0. 295.0 end atoms end structure step3_outerlayer.inp000066400000000000000000000024531505070741300417060ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010/packmol_files# NOTE: YOU MUST COMPLETE STEPS 1 AND 2 BEFORE RUNNING PACKMOL ON THIS FILE # Step 3: Pack the lipids in the outer monolayer around the proteins from step1. # # ----- Run using: ----- # packmol < step3_outerlayer.inp # (This takes about 4 hours on an Intel i7 processor) # ----- Settings: ----- # All the atoms from diferent molecules will be at least 5.5 Angstrons apart tolerance 5.5 # (Setting "discale" to 1.4 increases the typical separation # distance to approximately 1.4*5.5 = 7.7 Angstroms.) discale 1.4 # The other parameters below are optional: nloop 10000 maxit 20 seed 12345 sidemax 3000.0 # What fraction of the molecules are moved during "large moves"? (default 0.05) movefrac 0.05 # The output file name output step3_outerlayer.xyz # File types are in xyz format filetype xyz # The proteins and lipids whose position we determined earlier in steps 1-2 # will be frozen in place during this step. structure step2_innerlayer.xyz number 1 fixed 0. 0. 0. 0. 0. 0. end structure # 38000 DPPC lipids will be put in a shell with their hydrophilic heads # (atom 1) pointing outwards, and their tails (atom 5) pointing inwards. structure DPPC.xyz number 38000 atoms 5 inside sphere 0. 0. 0. 310.0 end atoms atoms 1 outside sphere 0. 0. 0. 336.0 end atoms end structure run.in.make_uniform000066400000000000000000000211171505070741300366620ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010# This simulation compresses the vesicle between two concentric spheres. # This allows the density of lipids to equilibrate without allowing the # lipids to deviate much from a spherical shape. # (Later, in run.in, we allow the lipids to move anywhere they want.) # # (Why? The software tool (PACKMOL) that we used to create the initial # geometry for this example often leaves gaps in the packing of spherical # surfaces, or fails to pack the lipids with uniform density in # certain directions. If you start a simulation with the original PACKMOL # packing, bulges and holes will quickly develop on at least one side # of the lipid bilayer. This protocol greatly reduces this problem.) # # After you have run this simulation, you can run an ordinary simulation # with no constraints. # # -------- PREREQUISITES: --------- # 1) This example requires the "EXTRA-MOLECULE" package. # If you encounter the error *"Invalid dihedral_style"*, then see this page: # https://lammps.sandia.gov/doc/Build_package.html # for instructions to compile LAMMPS to support this package. # 2) It also may require additional features and bug fixes for LAMMPS. # So, after typing "make yes-user-misc" in to the shell, ... # be sure to download and copy the "additional_lammps_code" from # http://moltemplate.org (upper-left corner menu) # 3) Unpack it # 4) copy the .cpp and .h files to the src folding of your lammps installation. # 5) Compile LAMMPS. # 6) Build the system using PACKMOL and MOLTEMPLATE # (Follow the instructions in README_setup.sh, or run that file as a script.) # 7) Minimize the system using: # lmp_mpi -i run.in.npt # (assuming "lmp_mpi" is the name of the lammps binary you created in step 5) # # If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" # then you made a mistake in the instructions above. # # ------------------------------ Initialization Section --------------------- include system.in.init # ------------------------------ Atom Definition Section -------------------- # Commenting out: # read_data system.data # # Instead read the data file created by "run.in.min". read_data system_after_min.data # ------------------------------ Settings Section --------------------------- include system.in.settings # ------------------------------ Constraints ------------------------------- # How to compress the system using "fix wall/region" # # Define "rSphere", a spherical region # # sphere_center radius # x0 y0 z0 rc0 # | | | | # \|/ \|/ \|/ \|/ # V V V V region rSphereOut sphere 0.0 0.0 0.0 430.0 side in region rSphereIn sphere 0.0 0.0 0.0 250.0 side out # Now apply an inward force applied to every particle which lies outside a # spherical region (of radius rc0-rc). (Particles with r < rc0-rc feel # no force.) The energy of each particle (due to the confinement force) is: # # Uexternal(r) = k*(rsurf-rc)^2 # where "rsurf" = the distance from the particle to the surface = rc0 - r # = k*((rc0-rc) - r)^2 # # k ignore rc # | | | # \|/ \|/ \|/ # V V V fix fxWallOut all wall/region rSphereOut harmonic 0.005 0.0 65.0 fix fxWallIn all wall/region rSphereIn harmonic 0.0002 0.0 46.0 # This will sandwhich the lipids between two concentric spheres # The external force applied by theses spheres is the sum of # two potentials of the form: # # Uexternal(r) = k*((rc0-rc) - r)^2 (if (rc0-rc) < r < rc0, 0 otherwise) # # Note that rc0-rc = the radius above which inward forces apply # rc0-rc = 365.0 (for fxWallOut) # Note that rc0-rc = the radius below which outward forces apply # rc0-rc = 296.0 (for fxWallIn) # # # For a (confusing) explanation of these commands, see: # http://lammps.sandia.gov/doc/fix_wall_region.html # http://lammps.sandia.gov/doc/region.html # ------------------------------ Run Section -------------------------------- timestep 1.0 # (The particle masses must be adjusted accordingly.) dump 1 all custom 20000 traj_make_uniform.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal vol epair ebond eangle thermo 100 # time interval for printing out "thermo" data thermo_modify norm yes flush yes # distribute particles evenly on available processors: fix fxbal all balance 100000 1.05 shift xyz 20 1.05 # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # (Note: We are using "units lj", which means temperature is specified # in units of energy. kB*Temp = 0.001987207*300 kcal/mole = 0.5961621) fix fxlan all langevin 0.5961621 0.5961621 40 482790 fix fxnve all nve # Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. # So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. # Note: A langevin damping parameter "120" would correspond to # the 0.12ps damping time used in Watson et. al JCP 2011. run 5000 unfix fxlan unfix fxWallIn unfix fxWallOut fix fxWallOut all wall/region rSphereOut harmonic 0.005 0.0 65.0 fix fxWallIn all wall/region rSphereIn harmonic 0.005 0.0 46.0 fix fxlan all langevin 0.5961621 0.5961621 500 482791 run 5000 unfix fxWallIn unfix fxWallOut fix fxWallOut all wall/region rSphereOut harmonic 0.005 0.0 65.0 fix fxWallIn all wall/region rSphereIn harmonic 0.005 0.0 46.0 fix fxlan all langevin 0.5961621 0.5961621 500 482791 run 5000 unfix fxWallIn unfix fxWallOut fix fxWallOut all wall/region rSphereOut harmonic 0.005 0.0 65.0 fix fxWallIn all wall/region rSphereIn harmonic 0.005 0.0 46.0 fix fxlan all langevin 0.5961621 0.5961621 10000 482792 run 25000 unfix fxWallIn unfix fxWallOut fix fxWallOut all wall/region rSphereOut harmonic 0.005 0.0 60.0 fix fxWallIn all wall/region rSphereIn harmonic 0.001 0.0 51.0 fix fxlan all langevin 0.5961621 0.5961621 400 482793 run 10000 unfix fxlan unfix fxWallIn unfix fxWallOut fix fxWallOut all wall/region rSphereOut harmonic 0.005 0.0 55.0 fix fxWallIn all wall/region rSphereIn harmonic 0.001 0.0 56.0 fix fxlan all langevin 0.5961621 0.5961621 400 482794 run 10000 unfix fxlan unfix fxWallIn unfix fxWallOut fix fxWallOut all wall/region rSphereOut harmonic 0.005 0.0 55.0 fix fxWallIn all wall/region rSphereIn harmonic 0.001 0.0 56.0 fix fxlan all langevin 0.5961621 0.5961621 10000 482794 run 20000 unfix fxlan unfix fxWallIn unfix fxWallOut fix fxWallOut all wall/region rSphereOut harmonic 0.005 0.0 50.0 fix fxWallIn all wall/region rSphereIn harmonic 0.001 0.0 61.0 fix fxlan all langevin 0.5961621 0.5961621 400 482795 run 10000 unfix fxlan unfix fxWallIn unfix fxWallOut fix fxWallOut all wall/region rSphereOut harmonic 0.002 0.0 45.0 fix fxWallIn all wall/region rSphereIn harmonic 0.0005 0.0 61.0 fix fxlan all langevin 0.5961621 0.5961621 400 482796 run 10000 unfix fxlan unfix fxWallIn unfix fxWallOut fix fxWallOut all wall/region rSphereOut harmonic 0.001 0.0 40.0 fix fxWallIn all wall/region rSphereIn harmonic 0.0005 0.0 61.0 fix fxlan all langevin 0.5961621 0.5961621 400 482797 run 10000 unfix fxlan unfix fxWallIn unfix fxWallOut fix fxWallOut all wall/region rSphereOut harmonic 0.001 0.0 40.0 fix fxWallIn all wall/region rSphereIn harmonic 0.0005 0.0 61.0 fix fxlan all langevin 0.5961621 0.5961621 10000 482797 run 30000 unfix fxlan unfix fxWallIn unfix fxWallOut fix fxWallOut all wall/region rSphereOut harmonic 0.0004 0.0 35.0 fix fxWallIn all wall/region rSphereIn harmonic 0.0002 0.0 61.0 fix fxlan all langevin 0.5961621 0.5961621 400 482798 run 20000 unfix fxlan unfix fxWallIn unfix fxWallOut fix fxWallOut all wall/region rSphereOut harmonic 0.0002 0.0 35.0 fix fxWallIn all wall/region rSphereIn harmonic 0.00004 0.0 61.0 fix fxlan all langevin 0.5961621 0.5961621 400 482799 run 20000 unfix fxlan unfix fxWallIn unfix fxWallOut fix fxlan all langevin 0.5961621 0.5961621 50 482800 run 5000 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 400 482800 run 15000 unfix fxlan fix fxlan all langevin 0.5961621 0.5961621 10000 482800 run 40000 unfix fxlan write_data system_uniform.data run.in.min000066400000000000000000000040641505070741300347730ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010# Running LAMMPS on this file (eg. "lmp_mpi -i run.in.npt") minimizes the # system (ie. finds the nearest local energy minimum). This is useful to # push apart small overlaps between particles that would otherwise cause # LAMMPS to crash during a normal simulation run. # Do this before anything else. # # -------- PREREQUISITES: --------- # 1) This example requires the "EXTRA-MOLECULE" package. # If you encounter the error *"Invalid dihedral_style"*, then see this page: # https://lammps.sandia.gov/doc/Build_package.html # for instructions to compile LAMMPS to support this package. # 2) It also may require additional features and bug fixes for LAMMPS. # So, after typing "make yes-user-misc" in to the shell, ... # be sure to download and copy the "additional_lammps_code" from # http://moltemplate.org (upper-left corner menu) # 3) Unpack it # 4) copy the .cpp and .h files to the src folding of your lammps installation. # 5) Compile LAMMPS. # 6) Build the system using PACKMOL and MOLTEMPLATE # (Follow the instructions in README_setup.sh, or run that file as a script.) # # If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" # then you made a mistake in the instructions above. # -- Init section -- include system.in.init # -- Atom definition section -- read_data system.data # -- Settings Section -- include system.in.settings # -- Run section -- dump 1 all custom 250 traj_min.lammpstrj id mol type x y z ix iy iz # minimize thermo_style custom step temp pe etotal vol epair ebond eangle thermo 100 # time interval for printing out "thermo" data thermo_modify norm yes # distribute particles evenly on available processors: balance 1.05 shift xyz 20 1.05 min_style quickmin min_modify dmax 0.1 minimize 1.0e-5 1.0e-7 5000 20000 # If minimization crashes, then instead try Langevin dynamics # with a small timestep and a fast damping parameter. For example: # # timestep 0.05 # fix fxlan all langevin 300.0 300.0 100.0 48279 # fix fxnve all nve # # run 10000 write_data system_after_min.data run_T=345K.in000066400000000000000000000066401505070741300351420ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane+protein_vesicle_Br2005+Be2010# Running LAMMPS on this file (eg. "lmp_mpi -i run.in.nvt") simulates a # vesicle at constant NVT conditions. # # THIS SIMULATION WAS RUN AT HIGH TEMPERATURE (345K) IN ORDER # TO ENCOURAGE THE LIPIDS TO FORM A SMOOTH SPHERICAL VESICLE. # (At 300K, the lipids used in this particular coarse-grained model tend to be # stuck in a "gel"-like phase when arranged in a small vesicle shape, leading # to lumps and discontinuities. We raised the temperature to avoid this.) # # -------- PREREQUISITES: --------- # 1) This example requires the "EXTRA-MOLECULE" package. # If you encounter the error *"Invalid dihedral_style"*, then see this page: # https://lammps.sandia.gov/doc/Build_package.html # for instructions to compile LAMMPS to support this package. # 2) It also may require additional features and bug fixes for LAMMPS. # So, after typing "make yes-user-misc" in to the shell, ... # be sure to download and copy the "additional_lammps_code" from # http://moltemplate.org (upper-left corner menu) # 3) Unpack it # 4) copy the .cpp and .h files to the src folding of your lammps installation. # 5) Compile LAMMPS. # 6) Build the system using PACKMOL and MOLTEMPLATE # (Follow the instructions in README_setup.sh, or run that file as a script.) # 7) Minimize the system using: # lmp_mpi -i run.in.npt # (assuming "lmp_mpi" is the name of the lammps binary you created in step 5) # 8) Distribute the lipids uniformly on the spherical surface using: # lmp_mpi -i run.in.make_uniform # (Why? The software tool (PACKMOL) that we used to create the initial # geometry for this example often leaves gaps in the packing of spherical # surfaces. The "make_uniform" step should help close these holes.) # # If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style" # then you made a mistake in the instructions above. # # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- # Commenting out: # # read_data system.data # # Instead read the data file created by "run.in.min". # Commenting out these old commands: # # read_data system.data # read_data system_after_min.data # # Instead, read the coordinates from the uniform simulation: read_data system_uniform.data # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- timestep 1.0 # (the mass of each particle must be chosen accordingly) dump 1 all custom 500000 traj_T=345K.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal vol epair ebond eangle thermo 100 # time interval for printing out "thermo" data thermo_modify norm yes flush yes # distribute particles evenly on available processors: fix fxbal all balance 100000 1.05 shift xyz 20 1.05 # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # (Note: We are using "units lj", which means temperature is specified # in units of energy. kB*Temp = 0.001987207*345 kcal/mole = 0.685586415) fix fxlan all langevin 0.685586415 0.685586415 40000 48279 fix fxnve all nve run 5000000 # (This might not be long enough for equilibration.) write_data system_T=345K.data moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/000077500000000000000000000000001505070741300310205ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/README.md000066400000000000000000000065641505070741300323120ustar00rootroot00000000000000Coarse grained membrane (Brannigan et al. 2005) ================== This example contains an implementation of the DPPC lipid bilayer described in: 1) G. Brannigan, P.F. Philips, and F.L.H. Brown, Physical Review E, Vol 72, 011915 (2005) 2) M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown, J. Chem. Phys. 135, 244701 (2011) A truncated version of this lipid (named "DLPC") has also been added. ### Images ### Strategy First, a hexagonal array of lipids is created. Rectangular periodic boundary conditions are applied, and the system is equilibrated at zero tension and constant temperature. To change the composition of the membrane, edit the [system.lt](moltemplate_files/system.lt) file. To change the simulation conditions, edit the [run.in.npt](run.in.npt) file. ### Prerequisites 1) This example requires custom features to be added to LAMMPS, which usually require LAMMPS to be compiled from source code. If you encounter the error *"Invalid pair_style"*, then you must add these features to LAMMPS. To do that: a) Download the LAMMPS source code (if you have not yet done so), either from https://lammps.sandia.gov/download.html, or using *"git clone https://github.com/lammps/lammps ~/lammps_src"* b) download the "additional_lammps_code" from http://moltemplate.org (upper-left corner menu) c) unpack it d) copy the .cpp and .h files to the src folding of your lammps installation. e) (re)compile LAMMPS. 2) This example uses "dihedral_style fourier" which requires a version of LAMMPS compiled with support for the optional "EXTRA-MOLECULE" package. If you encounter the error *"Invalid dihedral_style"*, then see [this page](https://docs.lammps.org/Build_package.html) for instructions to compile LAMMPS to support this package. ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) ### Details The DPPC lipid bilayer described in: 1) G. Brannigan, P.F. Philips, and F.L.H. Brown, Physical Review E, Vol 72, 011915 (2005) 2) M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown, J. Chem. Phys. 135, 244701 (2011) As in Watson(JCP 2011), rigid bond-length constraints, have been replaced by harmonic bonds. A truncated version of this lipid (named "DLPC") has also been added. The bending stiffness of each lipid has been increased to compensate for the additional disorder resulting from mixing two different types of lipids together. (Otherwise pores appear.) Unlike the original "DPPC" molecule model, the new "DPPC" and "DLPC" models have not been carefully parameterized to reproduce the correct behavior in a lipid bilayer mixture. #### Known issues This is not an ideal coarse grained lipid mixture. Simulations of small liposomes with high curvature have shown that the the DPPC model at 300K is likely crystalize and phase separate from the DLPC model lipids. moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/README_run.sh000077500000000000000000000016161505070741300332040ustar00rootroot00000000000000# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data, and table_int.dat # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min # minimize the system lmp_mpi -i run.in.npt # run a simulation at constant pressure (tension) lmp_mpi -i run.in.nvt # run a simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.min #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000016221505070741300334560ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # The "table_int.dat" file contains tabular data for the lipid INT-INT atom # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, # so I might look for a way to get rid of it later.) cp -f table_int.dat ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055311505070741300345360ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/images/000077500000000000000000000000001505070741300322655ustar00rootroot00000000000000DLPC.jpg000066400000000000000000000114631505070741300334370ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/imagesJFIFHHC     C J" ;!1"AQa2q#B$3Rs5Sbr,!1AQq"2ab ?:(ְ6Hܵ ŷ5Gud E#OJY䤢}k]wf\5,0f_W[Nrp*jU>Z NqÒ۩YOn} Qn^`2I(z!?O$ҽ Hs/ˮ,QźZYrw>7{ە-GYw?SU *[Hs2Fq_䃊w4x/.o?sWǨǺK-<.9]'>aR>5-ϵk^P, xO'EDk)`Q;mʀ0i\TڇbjOZ\~"eN2+~}2amp}6RVsďi]WMQTm,MUZcuO1 6w!WmekPV K:xI +Jp|Vco˶krVN}-,P+uNޭpҴ:lO4;Ȁ*7:Z;SKK(+)rmStӹ6!Z8W܆GqKzzӱ[=1WJqVg\=TU_qȿƸSB5.5rpuA*Bq.cb%ƴOJ֘R\!' u{֞Ϡ]kfj‰"SC $)cʧe NCL0)gb$d֖ƹfKr55)%c?ZZң^-]y޵s,i/6-G%J'MNr%;IʱW)rtCr ,vN$"L TVHahi)PaY@Y,63.JJyR~9-ۘ88>螞ߓ?!M}n諞$'COΎu?%X=4袷mg#i5e6ͣղtaMʉ%(!gdI #\M. _7LS律545'DxКɩLǝ -HCvԜLۯ܄m™J?1Sp^ w_xjiȍj\$bqǿqa΅cJŠZZcg$+i􏯥Vzr,k&˸_HN&:<SL5;+qp%#$!w]y>? \IDI Q@B9-Jz'QWc<1imoҫƢuv- )HhMIt[j“L6aM8|+ 6WF*E(sU_nnOQ=pB2rGuEI%IIa27#wذޟ/_G()厸Q G8qF ȥYj-q\xĠ<=J2 B/5MPI\˄=@ Yuy)`ՖۆGoTT}(0x=;vfl t-+XmHy2L`zUWBg|q2’1U)M{|ma*qJ2B V=HyR dX+AtS8FKY,7lד&N(=9m9?銘j,  ,5 $Sŷ=' ̧Q~ ((Ud(|\RRDZ$L,zunSsIX[(RksEu%=9sJ[ɩ*le/*]5$ 5anl_Sykkq.u0Aj;ٸϪnͪcRʪXk%-ײ-Ivx[ y%{7vA7~* ֙"s%q!|+K;aؚ.ðQEVfω4߭J ]M:xr_`;9ӯZg’0:qwODsm-Eǣ2dSYJGBR%<}[yQ!C5Z"@W aM>)}{-LUvG,:w=XR9%j%@"ʻ JKt@!? 8Z} EW(K?pCQP!CҔ3J 9/R̴]p\wة !򓌃G-Mpl.|Ĕ[T%6r+s9ݥ',WN̋kRDG0VW[7ZWU[o-fm'kG$VWM,E#R'{OҡaxRJT@Nژ6R[{]?jg 9?|7uLJt}Bz\MEP#@'WRo~YJ^[eX׮1Җ)6oEioz/i QJ@$=( ^]WgTˌȐ9+qj*Qɩ[Gܤ6g*>0}Izi=9,|m!6oDʒE ߷d%Ҡ:`3,.@!8~!+;/U68BGW7Kk3h<˗( I[a !ˆ3YIK {|չ}1{zZC6"~ ),7E^\m6JVRd(^u 4PCmjQHɠ3Kx͛땅?JU+I$I)R =IF}$ĺ STjG7cph[ $#mz-ٷ')CJ i}E Jz6ZnF9 %պED5#miUޭ#h O*ꒇzr ʀ9Oq#gitEzݧ4q/]zcId` Y5;LEm m P0 e.ݛHHX =Ԃ8 _EPD)uCjŷnZۣ)e(VT@Ҵv+MKII&ۮLbO :?j`)fd@C.:\qA$_ ɶ׈yH\(=ؾ٣Zmmi>w&xOT%TnVXL ;-'q#ܒug%m ;P)ɖ(&afZz#= T cqiqءR%GL}Ey-Ӆ6y!i8)# 4Q%K / g]7RO=Ml'z?Em᫒}I p2:j48 e 60Ӱ(?힤j5/{c#VlJS $U[O6JV!@ q@eDKT yOV*hKu~l\,2Ye ;{Le6+T)RdB_^d|991${~NTNǃ3οo¹8ڛ}I<# e4❷D6~8Šp@<3J?R -OmQLSۑvey>VVd4< ~g^t rE׸n6UnKM*@Hn綵H: 2-Mf2rϱﮥ,6d8\J^W'rt:D{R(hpo%dwprFzvR m$?\tj:Ht{TC{@ʹ ?q5{c-kEx7u gFx=v_1I/ZIO|~}ǣ)???u[n/5hh1O(lkh'?Ƹopa]DA{&ώγwQ2T-yx#v9qsڲsA5ŽJ+9WW'=lCOA{k+թ*pg08㶰ۨQ\\JRv~J Gϓ*`Ŏ;N9OpYN;S ` H6W^'S3WG>,&mt1ORH{ݮ8OJW@A$SeC:yݨ_^?6)EO&c.]VZS_~T ^rAAs zBidݡV)JTy)Ldqyz*>$SOs?KqB:OެAvoǸ̖Y"eIT%Iۜ:Qlu5,kUf&;XC U}lˊ@;+?U%_tO E[<;T?+CGdOm#J2II$lFf%i*:#R=KoNOk<竹/4|uiRŢ_ H-k};BXVZTnIz;4m~ʜ̓WKCʩ] ^Pu1gHJr(_M Fyp~cW e*IՊR; * JI^\鵂@6Cˍ/flhSK%;TJ2˜v02eg㷯HB{Wz.b f;Ƿ?CoG9OX;kH-ZЏ?iK6K߯tC򪚯.SBv9ڋG=.Jp[?IKLŲW~+Sc`fԅZ }PGMjBmVGQq GKn'!Cjn:o#_US]wIǤ@~sVxb:S~~6{JzmW?Pgh*K0)H=~xo^$R5ZirGPѱ_O}?}N<0X)-qlg(.9LjJd-<%+\0Gm>~YmynOc)?O>CXǃ+C-i nvbά?n9W4xHւ6pw99@}7,߽^PR8;6G^*.tNE-xF9;q](7x9g '&Ñ5GSs|jOS\PIM<)G=cSZO N0z_hEΔH^z .Սs_Aob} }598C׾'A9?8mGGDʬ\?c*^q)lYsBUZ k7!?bP9Ќށl?C?_?ҟ`Ǖ GJ^|QcPZ~GRv]LƲ!7M )C^s_g@V0lڈy?g@?oRM3ދs>ꆙRNoû_=_׏}zEF͸PH+ T!DZ.'g3tIOJ=}ltɬn<#G+gW@E)ns'ePmz0M~g$<{{|rWݽ>}ԔѮs1c܋iRTAqpP;egAҬb3Vv`8ܞu /BNJwno|`sz.V[C~cKJ~ЮmJzKYd{Cj{uǏ~qnl)j ,=l#rP^YIRe]88G:I0,2X$k9:0T÷cif~5%B9,uZͼ t>;wFV.J4tKŠOs 뛞8&ՙl=`Z1b2[%c`9J sg8|)\yt ԭީAvO*/ɔ+>^ɷ3Z<q{})'-GϺڒ$ >;MTw$Q m;Iz#ܲumkV=e[ 5z{'懚KPLQjot-oᒼ‡lQ|z}ĉ],4DȥJ%ѓS$liE#yqmI${gvV+FУF(F(F(F(F(F(F(Lӹe>뎲b<<:ݑ%o:ipe>Ms˃?1< o]>PI}1V}4k2F4QF4QF4QF4QF4QF4QF4QF4QF4QF4QFz}ltR21qil~aDixbLV)9 \ $,H>|M1P4vGii! `% `FgIOFJ(ѣF(ѣF(ѣF(ѣF(ѣF(ѣF(ѣF+j-*;>ӂe7o]l$˖@l߈g|tW,;n!@E,{:]Y:J|w1voJ#ғԌ5q~G E-ug}m*_ک<4u .-u&1 I8= |U젺];OLG#*qSGh''4ȎԸ% uP20A"5_򠮘xY_1T(mGJWCa;{'y%.;-U4k+B4h4h4h4h4h5-2[BpT~j$kϷ8nZG1^jܨK_2oƭ,Nee! >߾Glr:X%;QWL:T8'=G@ Ys@k2g$2S= @mIJ-S8۟׌t^y3*TTOfD  ] TP KޫUì"+hÏ|9UUQ詡 L_ 4 YYNHv'կ66BRHJI9&Ad8FՈ᦭!`w"cHL~%&,s(cHNqA唅)z31lo(;[JY%KO0Rz{c'Iq%T T8$~eskB~*Ж"!AfNxHV{`>>B5,j"܈I;Fը /8ufh1vCj #1FqӓO¤Js21m-/8@Qwz  wd>r5Ǔ)T"YiR(jH$$;gl?r~T' Ip(-HWn0p5}t)P*gޛ*"YZA R)IYX C*RF32dyU6@]3u·Ye(1Rrzc 8VԥR"'uJ@$!%Xwr3uXn߆E,8}*NRN wu%G[vTɑ7xI ^9 䟞ȍh W0ym;&#¤ wAaS8w_6YU`wΔ+YM&hItN!t$ i= VlS0$I<2nڋMTCU)MAKcyeYRR?*r~A\`I|"}14$V7xoT.%} %% ^ HYH J88vMN+MFj1; z Zw6 #q7a \(}ăݜp9֒Ɯ?uJ?(8 RBFsѹGrqujf 6Bq IO9(hvϿ=5}"ƞP%ෟt,+ h֕jRiP#V)-$?oY+Q P9}@bd@}Yg.Y Oy|7`Ɗ NB{ :1MUtv:,ϭHOeg߸8wjB.aNB Q%O#NivpOy[aPڽ+Qkc N{^iP$3:xď}Drwϗu=cjURn bBX! 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H=ܶky ) (3XvHEfI_T=!՞Tr!~ !TO> z[vLQW*O&3V;n}ӃR3I-;ף^%Ao lJ6gt0OG:([6{R~J^~j #TIq`٬,FY39q[UdJZ1Z.)h?\ֵ:oaޥ4Fr<ۊ&".O%${h( (~&.%jM߂3p ጟ1@Am*t`^H69y-փIPi /RY-et&-*oY.$1kwjvw8RY(o VB;S*ť귙zkqT6Gܼ{c?i5O٢mcˍ3RҀXwom image/svg+xml rightarrow.svg000066400000000000000000000036041505070741300351220ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/images image/svg+xml moltemplate_files/000077500000000000000000000000001505070741300344465ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005CGLipidBr2005Orig.lt000066400000000000000000000174511505070741300377060ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/moltemplate_files# Note: # # This example may require additional features to be added to LAMMPS. If # LAMMPS complains about an "Invalid pair_style", then download copy the # "additional_lammps_code" from moltemplate.org, unpack it into your LAMMPS # "src" directory and recompile LAMMPS. # # -------- Description -------- # # This example contains an implementation of the DPPC lipid bilayer described in # G. Brannigan, P.F. Philips, and F.L.H. Brown, # Physical Review E, Vol 72, 011915 (2005) # and: # M.C. Watson, E.S. Penev, P.M. Welch, and F.L.H. Brown # J. Chem. Phys. 135, 244701 (2011) # # As in Watson(JCP 2011), rigid bond-length constraints have been replaced # by harmonic bonds. # # --- DLPC lipids --- # A truncated version of the DPPC lipid (named "DLPC") has also been added. # Unlike the original "DPPC" molecule model, "DLPC" has not been carefully # parameterized to reproduce the correct behavior in a lipid bilayer/mixture. # (You may need to stiffen the bond-angle forces to make it behave correctly, # but I did not do this here.) # # Units: # # The "epsilon" parameter in their model is approximately 2.75 kJ/mole # ( = 0.657265774378585 kcal/mole, using 1kcal=4.184kJ) # The "sigma" parameter corresponds to 7.5 angstroms. # # # The new DLPC model is a truncated version of DPPC, # (Its behaviour has not been rigorously tested.) CGLipidBr2005 { write_once("In Init") { # -- Default styles for "CGLipidBr2005" -- units real atom_style full # (Hybrid force field styles were used for portability.) bond_style hybrid harmonic angle_style hybrid cosine/delta # <- used in the original article #angle_style hybrid harmonic # <- prevents unphysical acute angle turns # Explanation: # angle_style cosine/delta: U(theta) = k*(1-cos(theta-theta0)) # angle_style harmonic: U(theta) = k*(theta-theta0)^2 dihedral_style none improper_style none pair_style hybrid table linear 1130 & lj/charmm/coul/charmm/inter es4k4l 14.5 15 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 # turn off pairs if "less than 3 bonds" } DPPC { write("Data Atoms") { $atom:h $mol:. @atom:head 0.0 0.00 0.00 33.75 # DPPC head atom $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 26.25 $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 18.75 $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 11.25 $atom:t3 $mol:. @atom:../tail 0.0 1.00 0.00 3.75 } write("Data Bonds") { $bond:b1 @bond:../backbone $atom:h $atom:i $bond:b2 @bond:../backbone $atom:i $atom:t1 $bond:b3 @bond:../backbone $atom:t1 $atom:t2 $bond:b4 @bond:../backbone $atom:t2 $atom:t3 } write("Data Angles") { $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 $angle:a3 @angle:../backbone $atom:t1 $atom:t2 $atom:t3 } # Define properties of the local (lipid-specific) atom:head type atom: write_once("Data Masses") { @atom:head 200.0 } write_once("In Settings") { pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 } } #DPPC DLPC { write("Data Atoms") { $atom:h $mol:. @atom:head 0.0 0.00 0.00 30.00 # DLPC head atom $atom:i $mol:. @atom:../int 0.0 -1.00 0.00 22.50 $atom:t1 $mol:. @atom:../tail 0.0 1.00 0.00 15.00 $atom:t2 $mol:. @atom:../tail 0.0 -1.00 0.00 7.50 } write("Data Bonds") { $bond:b1 @bond:../backbone $atom:h $atom:i $bond:b2 @bond:../backbone $atom:i $atom:t1 $bond:b3 @bond:../backbone $atom:t1 $atom:t2 } write("Data Angles") { $angle:a1 @angle:../backbone $atom:h $atom:i $atom:t1 $angle:a2 @angle:../backbone $atom:i $atom:t1 $atom:t2 } # Define properties of the local (lipid-specific) atom:head type atom: write_once("Data Masses") { @atom:head 200.0 } write_once("In Settings") { pair_coeff @atom:head @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 pair_coeff @atom:../int @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 pair_coeff @atom:../tail @atom:head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 } } #DLPC # Particles and properties shared by all lipid types: write_once("Data Masses") { @atom:int 200.0 @atom:tail 200.0 } write_once("In Settings") { # -- Default settings/parameters for "CGLipidBr2005" -- # (Hybrid bond & angle styles were used for portability.) # As in Watson(JCP 2011), rigid bond-length constraints # have been replaced by harmonic bonds. # The k_theta parameter should lie in between 5*epsilon and 10*epsilon. bond_coeff @bond:backbone harmonic 116.847 7.5 #<--2*5000*eps/sig^2 } write_once("In Settings") { # cosine/delta: U(theta) = k*(1-cos(theta-theta0)) angle_coeff @angle:backbone cosine/delta 4.60086042 180 #<-- 7*eps ## Alternately, to stiffen the bond-angles, try this: ##angle_coeff @angle:backbone cosine/delta 6.57265774 180 #<-- 10*eps ## harmonic: U(theta) = k*(theta-theta0)^2 not (k/2)*(theta-theta0)^2 ##angle_coeff @angle:backbone harmonic 9.85898661 180 #<-->30*eps } # Note: You may want to use a stiffer bond-angle than the original # Brannigan&Brown 2005 paper if you want to mix two different lipids together. # (The mixture of lipids introduces a great deal of disorder into the bilayer # which would not be present in a DPPC bilayer. This caused pores to form # in my simulations. But increasing the angle stiffness prevents this.) write_once("In Settings") { # The interaction of "atom:int" with other "atom:int" atoms is given by # epsilon*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2), shifted and cutoff at # r=3*sigma. This was implemented using pair_style table. # Unfortunately, mixing lj/charmm and "table" pair styles in the same # simulation is very inneficient. pair_coeff @atom:int @atom:int table table_int.dat INT # The interaction of tail beads with eachother is given by the formula below # and with other atoms ...using Lorenz-Berthelot and "repulsive wins" rules: # epsilon*(0.4*(sigma/r)^12 - 1.0*(sigma/r)^6), pair_coeff @atom:tail @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 pair_coeff @atom:int @atom:tail lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 -1 # The interaction between head beads from different types of lipids # is (currently) repulsive: pair_coeff @atom:DPPC/head @atom:DLPC/head lj/charmm/coul/charmm/inter 0.1643 7.5 0.4 0 } # write_once("In Settings") # Note: I divided epsilon by 4 to get "0.1643" because we are using the # "es4k4l" coeffstyle, corresponding to U(r)=eps(4*K*(s/r)^12 + 4*L*(s/r)^6) # (The "es4k4l" coeffstyle is the default.) Using this convention makes it # easier to mix this coarse-grained lipid model with other molecular models. } # CGLipidBr2005 # Note: This example has not been optimized for speed. # # Unfortunately, using both lj/charmm and "table" pair styles in the same # simulation seems to be very inneficient. (The simulation is twice as slow # as using only the "lj/charmm" pair styles for every pairwise interaction, # ...and about 25% slower than using "table" for every pairwise interaction. # However the lennard-jones pair styles support mixing, so we use them to # make it easier to run these molecules with other molecules which don't use # pair_table. I felt that portability was worth the extra 25% slow down.) calc_table/000077500000000000000000000000001505070741300365175ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/moltemplate_filescalc_table.py000077500000000000000000000016111505070741300411440ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table#!/usr/bin/env python3 # Calculate a table of pairwise energies and forces between "INT" atoms # in the lipid membrane model described in # Brannigan et al, Phys Rev E, 72, 011915 (2005) # The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) # However it is truncated at rc2 = 22.5 (shifted upwards to maintain continuity) def U(r, eps, sigma): return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) def F(r, eps, sigma): return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) epsilon = 2.75/4.184 # kcal/mole sigma = 7.5 Rmin = 0.02 Rmax = 22.6 rcut = 22.5 N = 1130 for i in range(0,N): r = Rmin + i*(Rmax-Rmin)/(N-1) U_r = U(r, epsilon, sigma) - U(rcut, epsilon, sigma) F_r = F(r, epsilon, sigma) if r > rcut: U_r = 0.0 F_r = 0.0 print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) version_charmm_cutoff/000077500000000000000000000000001505070741300431015ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/moltemplate_files/calc_tablecalc_table.py000077500000000000000000000045421505070741300455340ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/moltemplate_files/calc_table/version_charmm_cutoff#!/usr/bin/env python3 # Calculate a table of pairwise energies and forces between "INT" atoms # in the lipid membrane model described in # Brannigan et al, Phys Rev E, 72, 011915 (2005) # The energy of this interaction U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) # I realized later this is not what we want because although energy is conserved # all enrgies are shifted with respect to energies used in the Brannigan paper # (by 0.27 kcal/mole) and the later Watson JCP 2011 paper (by 0.224 kcal/mole). # (So don't use this.) # Calculate and print a def S(r, rc1, rc2, derivative=False): """ Calculate the switching function S(r) which decays continuously between 1 and 0 in the range from rc1 to rc2 (rc2>rc1): S(r) = (rc2^2 - r^2)^2 * (rc2^2 + 2*r^2 - 3*rc1^2) / (rc2^2-rc1^2)^3 I'm using the same smoothing/switching cutoff function used by the CHARMM force-fields. (I'm even using the same code to implement it, taken from lammps charmm/coul/charmm pair style, rewritten in python.) """ assert(rc2>rc1) rsq = r*r rc1sq = rc1*rc1 rc2sq = rc2*rc2 denom_lj_inv = (1.0 / ((rc2sq-rc1sq)* (rc2sq-rc1sq)* (rc2sq-rc1sq))) if rsq > rc2sq: return 0.0 elif rsq < rc1sq: if derivative: return 0.0 else: return 1.0 else: rc2sq_minus_rsq = (rc2sq - rsq) rc2sq_minus_rsq_sq = rc2sq_minus_rsq * rc2sq_minus_rsq if derivative: return (12.0 * rsq * rc2sq_minus_rsq * (rsq-rc1sq) * denom_lj_inv) else: return (rc2sq_minus_rsq_sq * (rc2sq + 2.0*rsq - 3.0*rc1sq) * denom_lj_inv) def U(r, eps, sigma): return eps* (0.4*pow((sigma/r),12) - 3.0*sigma*sigma/(r*r)) def F(r, eps, sigma): return eps*(12*0.4*pow((sigma/r),13)/sigma - 2*3.0*sigma*sigma/(r*r*r)) epsilon = 2.75/4.184 # kcal/mole sigma = 7.5 Rmin = 0.02 Rmax = 22.6 Rc1 = 22.0 Rc2 = 22.5 N = 1130 for i in range(0,N): r = Rmin + i*(Rmax-Rmin)/(N-1) U_r = U(r, epsilon, sigma) F_r = F(r, epsilon, sigma) # Multiply U(r) & F(r) by the smoothing/switch function U_r = U_r * S(r, Rc1, Rc2) F_r = U_r * S(r, Rc1, Rc2, True) + F_r * S(r, Rc1, Rc2, False) print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) system.lt000066400000000000000000000067201505070741300363400ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/moltemplate_files# Description: # This constructs a bilayer constructed from coarse-grained DPPC lipids # (implicit solvent). The DPPC lipid model is described here: # G. Brannigan, P.F. Philips, and F.L.H. Brown, # Physical Review E, Vol 72, 011915 (2005) # # NOTE: There is an example of a 50%/50% DPPC & DLPC mixture # in the "membrane+protein" and "vesicle" examples. import "CGLipidBr2005Orig.lt" using namespace CGLipidBr2005 lipids = new DPPC [32].move(7.5, 0, 0) [37].move(3.75, 6.49519, 0) [2].rot(180, 1, 0, 0) # Move the lipds up to the center of the box lipids[*][*][*].move(0,0,75.0) # Although this patch of lipids is not square or rectangular, (it looks # like a parallelogram), this is no longer the case after rectangular # periodic boundary conditions are applied. We apply them below: # width: 240 = 32*7.5 # height: 240.322 = 37*6.49519 write_once("Data Boundary") { 0 240 xlo xhi 0 240.322 ylo yhi 0 150.0 zlo zhi } # -------------- File ends here. Only comments below.------------------- # ------------------------------------ # ------------- COMMENTS: ------------ # ------------------------------------ # # A note on geometry: # We want to create a bilayer arranged in a hexagonal lattice consisting of # 32 rows (each row is aligned with the x-axis) # 37 columns (aligned at a 60 degree angle from the x axis) # The lattice spacing is 8.0 Angstroms ( ~= 0.95*sigma*2^(1/6), where sigma=7.5) # When wrapped onto a rectangular box, the dimensions of the system are: # 32 * 7.5 Angstroms in the X direction # 37 * 7.5*sqrt(3)/2 Angstroms in the Y direction # ------------------------------------ # # Below I show simple ways to create a lipid bilayer: # # 1) If you just want to make lipid bilayer out of DPPC, # without specifying the location of each lipid, you could use this syntax: # lipids = new DPPC [32][37][2] # 3-D array # Later you can load in the coordinates of the lipds from a PDB file. # Alternately you could also use a 1-dimensional array: # lipids = new DPPC [2368] # 1-D array. Note: 2368 = 32 x 37 x 2 # It does not matter as long as the number of lipids is correct. # Multidimensional arrays are only useful if you plan to apply independent # coordinate transformations to each row and column and monolayer. See below: # # 2) Instead of loading a PDB file later, we can directly specify the location # of each DPPC lipid in the LT file itself. For lipid bilayers, this is # easy, because the bilayer structure resembles 2 planar lattices. # We can use "move" commands to place each lipid, and the "rot" command # to turn the lipids in one of the monolayers upside down. # # lipids = new DPPC [32].move(7.5, 0, 0) # [37].move(3.75, 6.49519, 0) # [2].rot(180, 1, 0, 0) # # 3) If you want to create a bilayer from a mixture of DPPC and DLPC, you must # replace "DPPC" in the command above with random([DPPC,DLPC],[0.5,0.5],12345) # Here "0.5,0.5" are the probabilities for each molecule type, and "12345" # is an optional random seed. # lipids = new random([DPPC,DLPC], [0.5,0.5], 12345) # [32].move(7.5, 0, 0) # [37].move(3.75, 6.49519, 0) # [2].rot(180, 1, 0, 0) # table_int.dat000066400000000000000000001321701505070741300371050ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/moltemplate_files# Table for the INT-INT interaction from # Brannigan et al, Phys Rev E, 72, 011915 (2005) # This table contains # i r_i U(r_i) -dU/dr|r_i # where U(r) = eps*(0.4*(sigma/r)^12 - 3.0*(sigma/r)^2) INT N 1130 1 0.02 2.0331818401e+30 1.21990910406e+33 2 0.04 4.9638228518e+26 1.48914685554e+29 3 0.06 3.82579033251e+24 7.65158066501e+26 4 0.08 1.21187081343e+23 1.81780622014e+25 5 0.1 8.32791281704e+21 9.99349538045e+23 6 0.12 9.34030842897e+20 9.34030842897e+22 7 0.14 1.46892540453e+20 1.25907891817e+22 8 0.16 2.95866897809e+19 2.21900173357e+21 9 0.18 7.19889946863e+18 4.79926631242e+20 10 0.2 2.0331818401e+18 1.21990910406e+20 11 0.22 6.47834392264e+17 3.53364213962e+19 12 0.24 2.28034873754e+17 1.14017436877e+19 13 0.26 8.72681951932e+16 4.02776285507e+18 14 0.28 3.58624366341e+16 1.53696157003e+18 15 0.3 1.56704372019e+16 6.26817488078e+17 16 0.32 7.2233129348e+15 2.70874235055e+17 17 0.34 3.48970861422e+15 1.23166186384e+17 18 0.36 1.75754381558e+15 5.85847938527e+16 19 0.38 9.18613895646e+14 2.90088598625e+16 20 0.4 4.96382285179e+14 1.48914685554e+16 21 0.42 2.76404230108e+14 7.89726371739e+15 22 0.44 1.58162693423e+14 4.31352800247e+15 23 0.46 9.27773983256e+13 2.42027995633e+15 24 0.48 5.56725765996e+13 1.391814415e+15 25 0.5 3.41111308981e+13 8.18667141564e+14 26 0.52 2.13057117167e+13 4.91670270393e+14 27 0.54 1.35459994024e+13 3.0102220895e+14 28 0.56 8.75547769351e+12 1.87617379153e+14 29 0.58 5.74645813711e+12 1.18892237325e+14 30 0.6 3.8257903322e+12 7.65158066491e+13 31 0.62 2.58128463312e+12 4.99603477424e+13 32 0.64 1.7635041342e+12 3.30657025205e+13 33 0.66 1.21901470178e+12 2.21639036726e+13 34 0.68 8.51979641904e+11 1.50349348607e+13 35 0.7 6.0167184547e+11 1.0314374497e+13 36 0.72 4.29087845387e+11 7.15146409276e+12 37 0.74 3.08855637556e+11 5.00846980094e+12 38 0.76 2.24270970425e+11 3.54112058818e+12 39 0.78 1.64210505205e+11 2.52631546702e+12 40 0.8 1.2118708117e+11 1.81780621971e+12 41 0.82 90109367359.1 1.31867367068e+12 42 0.84 67481501334.4 9.64021449503e+11 43 0.86 50880896383.4 7.09965997788e+11 44 0.88 38613938681.2 5.26553710913e+11 45 0.9 29486692086.8 3.93155896009e+11 46 0.92 22650731882.4 2.95444330322e+11 47 0.94 17498544395.3 2.23385674464e+11 48 0.96 13591937526.4 1.69899220331e+11 49 0.98 10612635712.6 1.29950642555e+11 50 1.0 8327912706.34 99934953582.6 51 1.02 6566502316.69 77252969474.2 52 1.04 5201589672.36 60018343356.8 53 1.06 4138717434.11 46853405843.3 54 1.08 3307128665.58 36745874940.0 55 1.1 2653529579.27 28947596241.1 56 1.12 2137567708.15 22902511945.9 57 1.14 1728534024.3 18195095739.0 58 1.16 1402943799.0 14513212422.1 59 1.18 1142752163.37 11621209113.9 60 1.2 934030766.093 9340308300.6 61 1.22 765981286.774 7534242773.65 62 1.24 630196371.787 6098675145.29 63 1.26 520103253.414 4953364870.6 64 1.28 430542934.103 4036340534.04 65 1.3 357450462.101 3299543229.91 66 1.32 297610947.802 2705554551.18 67 1.34 248472587.186 2225128105.44 68 1.36 208002782.573 1835319108.76 69 1.38 174576985.011 1518061159.35 70 1.4 146892484.084 1259078837.33 71 1.42 123901294.937 1047053582.16 72 1.44 104757721.536 872981382.419 73 1.46 88777241.639 729676313.267 74 1.48 75404158.02 611385405.387 75 1.5 64186061.7033 513488820.507 76 1.52 54753607.1486 432265633.695 77 1.54 46804443.7318 364710253.134 78 1.56 40090410.0598 308388060.159 79 1.58 34407297.9713 261321529.95 80 1.6 29586646.6744 221900119.2 81 1.62 25489145.661 188808745.634 82 1.64 21999316.2868 160970856.824 83 1.66 19021212.5921 137502982.517 84 1.68 16474936.8715 117678352.86 85 1.7 14293808.3245 100897694.735 86 1.72 12422056.6082 86665727.6626 87 1.74 10812938.3788 74572197.8496 88 1.76 9427195.57103 64276535.39 89 1.78 8231790.46096 55495411.7777 90 1.8 7198865.45512 47992625.088 91 1.82 6304885.77339 41570857.9644 92 1.84 5529931.32911 36064946.1544 93 1.86 4857110.59557 31336368.341 94 1.88 4272074.43377 27268725.7382 95 1.9 3762612.01167 23764025.6584 96 1.92 3318314.28383 20739619.609 97 1.94 2930293.18879 18125675.4316 98 1.96 2590946.89128 15863086.114 99 1.98 2293763.15199 13901736.4186 100 2.0 2033154.33079 12199063.3122 101 2.02 1804318.68586 10718858.1296 102 2.04 1603123.57305 9430268.02169 103 2.06 1426006.91783 8306962.01537 104 2.08 1269893.96121 7326433.30293 105 2.1 1132126.79514 6469414.48445 106 2.12 1010404.62602 5719386.63441 107 2.14 902733.052344 5062166.44376 108 2.16 807380.928986 4485558.44681 109 2.18 722843.627253 3979061.59742 110 2.2 647811.695319 3533621.30686 111 2.22 581144.085827 3141419.57242 112 2.24 521845.251959 2795697.07302 113 2.26 469045.525153 2490602.13576 114 2.28 421984.280794 2221062.32522 115 2.3 379995.475978 1982675.10836 116 2.32 342495.208369 1771614.62868 117 2.34 308970.999537 1584552.10475 118 2.36 278972.551763 1418587.76828 119 2.38 252103.765513 1271192.59046 120 2.4 228015.837009 1140158.32224 121 2.42 206401.282366 1023554.60663 122 2.44 186988.75765 919692.114521 123 2.46 169538.563484 827090.818108 124 2.48 153838.739168 744452.651831 125 2.5 139701.665073 670637.92543 126 2.52 126961.103835 604644.949624 127 2.54 115469.620781 545592.416037 128 2.56 105096.332511 492704.141327 129 2.58 95724.9397832 445295.843157 130 2.6 87252.0069441 402763.664479 131 2.62 79585.4554502 364574.203947 132 2.64 72643.2434671 330255.845328 133 2.66 66352.2073932 299391.208536 134 2.68 60647.0444312 271610.570248 135 2.7 55469.4181565 246586.123584 136 2.72 50767.1714483 224026.964698 137 2.74 46493.633237 203674.709811 138 2.76 42607.0073083 185299.659567 139 2.78 39069.8329526 168697.439095 140 2.8 35848.5085794 153686.051901 141 2.82 32912.8705664 140103.294183 142 2.84 30235.8206098 127804.483324 143 2.86 27792.9956998 116660.460548 144 2.88 25562.4755962 106555.833042 145 2.9 23524.5233195 97387.4254387 146 2.92 21661.3547409 89062.9145204 147 2.94 19956.9338374 81499.6244039 148 2.96 18396.7906059 74623.4624292 149 2.98 16967.8589974 68367.9785194 150 3.0 15658.3325568 62673.5329856 151 3.02 14457.5357325 57486.5596649 152 3.04 13355.809067 52758.912937 153 3.06 12344.4066925 48447.2886046 154 3.08 11415.4047444 44512.7098736 155 3.1 10561.6194689 40920.0707567 156 3.12 9776.5339459 37637.7301715 157 3.14 9054.23247117 34637.1508274 158 3.16 8389.34175838 31892.5777179 159 3.18 7776.97821258 29380.7516608 160 3.2 7212.7006167 27080.6538766 161 3.22 6692.4676457 24973.2780793 162 3.24 6212.59969004 23041.4269669 163 3.26 5769.74452856 21269.5303734 164 3.28 5360.84644195 19643.4826615 165 3.3 4983.1184041 18150.4972204 166 3.32 4634.01702836 16778.97618 167 3.34 4311.21998136 15518.393672 168 3.36 4012.60560869 14359.191159 169 3.38 3736.23454428 13292.6835236 170 3.4 3480.33310029 12310.9747549 171 3.42 3243.27825585 11406.8822043 172 3.44 3023.58408279 10573.8684961 173 3.46 2819.88946345 9805.98028003 174 3.48 2630.94697101 9097.79310596 175 3.5 2455.61279669 8444.36177626 176 3.52 2292.83761972 7841.17560602 177 3.54 2141.65832756 7284.11808108 178 3.56 2001.19050257 6769.43046025 179 3.58 1870.62160083 6293.67891689 180 3.6 1749.20475558 5853.72485855 181 3.62 1636.25314534 5446.69810179 182 3.64 1531.13487237 5069.97261409 183 3.66 1433.26830277 4721.1445646 184 3.68 1342.11782445 4398.01245332 185 3.7 1257.18998347 4098.55911171 186 3.72 1178.02996319 3820.93539003 187 3.74 1104.21837425 3563.44536511 188 3.76 1035.36832639 3324.53291993 189 3.78 971.122756088 3102.76956138 190 3.8 911.151986554 2896.84335615 191 3.82 855.151498616 2705.54887715 192 3.84 802.83989347 2527.77806329 193 3.86 753.957029799 2362.51190574 194 3.88 708.262319576 2208.81288195 195 3.9 665.533168297 2065.81806693 196 3.92 625.563546756 1932.73285812 197 3.94 588.162682667 1808.82525631 198 3.96 553.153861545 1693.42065104 199 3.98 520.373327227 1585.89706361 200 4.0 489.669273313 1485.68080556 201 4.02 460.900917596 1392.24251449 202 4.04 433.937652306 1305.09353282 203 4.06 408.6582636 1223.78259822 204 4.08 384.950214367 1147.89281764 205 4.1 362.708984933 1077.03889938 206 4.12 341.837466738 1010.86461999 207 4.14 322.245404503 949.040505266 208 4.16 303.848882793 891.261706073 209 4.18 286.569853265 837.246052066 210 4.2 270.33569919 786.732267446 211 4.22 255.078834164 739.47833469 212 4.24 240.736332164 695.259993326 213 4.26 227.249586386 653.869362042 214 4.28 214.563994495 615.113673492 215 4.3 202.628668126 578.814112106 216 4.32 191.396164684 544.804746089 217 4.34 180.822239621 512.931545605 218 4.36 170.865617553 483.051479815 219 4.38 161.487780703 455.031686127 220 4.4 152.652773286 428.748705595 221 4.42 144.327020575 404.087778912 222 4.44 136.479161479 380.942197972 223 4.46 129.07989358 359.212708377 224 4.48 122.101829632 338.806958688 225 4.5 115.519364658 319.638992577 226 4.52 109.308552789 301.628780369 227 4.54 103.446993117 284.701786758 228 4.56 97.9137238447 268.788571763 229 4.58 92.6891241175 253.824422244 230 4.6 87.7548229339 239.749011508 231 4.62 83.0936146036 226.506084761 232 4.64 78.6893802546 214.043168343 233 4.66 74.5270149351 202.31130085 234 4.68 70.5923598871 191.264784422 235 4.7 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1121 22.42 -0.00156629041861 -0.0196834795391 1122 22.44 -0.00117314694319 -0.0196308992543 1123 22.46 -0.000781053201174 -0.0195785060596 1124 22.48 -0.000390005459079 -0.019526299124 1125 22.5 0.0 -0.0194742776206 1126 22.52 0.0 0.0 1127 22.54 0.0 0.0 1128 22.56 0.0 0.0 1129 22.58 0.0 0.0 1130 22.6 0.0 0.0 moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/run.in.min000066400000000000000000000013701505070741300327370ustar00rootroot00000000000000# -- Init section -- include system.in.init # -- Atom definition section -- read_data system.data # -- Settings Section -- include system.in.settings # Optional: Make sure the pairwise energies look reasonable: # COMMENTING OUT: #pair_write 2 2 1001 r 2.6 16.0 test_tail-tail.dat t-t 0 0 #pair_write 2 3 1001 r 2.6 16.0 test_tail-head.dat t-h 0 0 #pair_write 1 2 1001 r 2.6 16.0 test_int-tail.dat i-t 0 0 #pair_write 1 1 2573 r 2.6 16.0 test_int-int.dat i-i 0 0 #pair_write 1 3 1001 r 2.6 16.0 test_int-head.dat i-h 0 0 #pair_write 3 3 1001 r 2.6 16.0 test_head-head.dat h-h 0 0 # -- Run section -- dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz minimize 1.0e-5 1.0e-7 500 2000 write_data system_after_min.data moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/run.in.npt000066400000000000000000000032351505070741300327570ustar00rootroot00000000000000# -------- REQUIREMENTS: --------- # 1) This example may require additional features and bug fixes for LAMMPS. # Be sure to download and copy the "additional_lammps_code" from # http://moltemplate.org (upper-left corner menu) # 2) Unpack it # 3) copy the .cpp and .h files to the src folding of your lammps installation. # 4) Compile LAMMPS. # # (If LAMMPS complains about an "Invalid pair_style" # then you made a mistake in the instructions above.) # # -- Init Section -- include system.in.init # -- Atom Definition Section -- #read_data system.data # <-- this also works, but commenting out read_data system_after_min.data # read the minimized coordinates # -- Settings Section -- include system.in.settings # -- Run Section -- timestep 6.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal vol epair ebond eangle thermo 1000 # time interval for printing out "thermo" data fix fxlan all langevin 300.0 300.0 120 48279 fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy # Note: The temperature 300.0 K corresponds to 0.907033536873*epsilon # for the "epsilon" used by the coarse-grained lipid. # Note: The langevin damping parameter "120" corresponds to # the 0.12ps damping time used in Watson et. al JCP 2011. # Note: We maintain the system system at constant (zero) tention # using a barostat damping parameter Pdamp=1000 ("0 0 1000") # optional (not sure if this helps): # balance x uniform y uniform #restart 1000000 run 2000000 write_data system_after_npt.data moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_BranniganPRE2005/run.in.nvt000066400000000000000000000026311505070741300327640ustar00rootroot00000000000000# ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- # Normally, I would minimize the system and equilibrate the system at constant # pressure and temperature beforehand. If you run lammps with "run.in.npt", # it will generate a data file "system_after_npt.data" with reasonable # coordinates at that temperature and pressure. We load it now: read_data system_after_npt.data # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- timestep 6.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal vol epair ebond eangle thermo 1000 # time interval for printing out "thermo" data fix fxlan all langevin 300.0 300.0 120 48279 fix fxnve all nve # Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB. # So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon. # Note: The langevin damping parameter "120" corresponds to # the 0.12ps damping time used in Watson et. al JCP 2011. #restart 1000000 run 1000000 write_data system_after_nvt.data moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_Cooke_Kremer_DesernoPRE2005/000077500000000000000000000000001505070741300331455ustar00rootroot00000000000000README.md000066400000000000000000000027631505070741300343550ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_Cooke_Kremer_DesernoPRE2005Cooke & Kremer (2005) coarse grained membrane ============================================= This example contains an implementation of the DPPC lipid bilayer described in: "Tunable generic model for fluid bilayer membranes" Cooke IR, Kremer K, Deserno M, Physical Review E, 2005. *(That paper describes phase separation of lipids in multicomponent membranes. This simulation includes only one type of lipid. However there is another moltemplate example featuring multicomponent membranes.) ### Images ### Strategy First, a hexagonal array of lipids is created. Rectangular periodic boundary conditions are applied, and the system is equilibrated at zero tension and constant temperature. To change the number of molecules in the system and initial simulation box size, edit the [system.lt](moltemplate_files/system.lt) file. To change the simulation conditions, edit the [run.in.npt](run.in.npt) file. ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) README_run.sh000077500000000000000000000016211505070741300352460ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_Cooke_Kremer_DesernoPRE2005# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data, and table_int.dat # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min # minimize the system lmp_mpi -i run.in.npt # run a simulation at constant pressure (tension) lmp_mpi -i run.in.nvt # run a simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpiexec -np 4 lmp_mpi -i run.in.min #mpiexec -np 4 lmp_mpi -i run.in.nvt #mpiexec -np 4 lmp_mpi -i run.in.npt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000016341505070741300356060ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_Cooke_Kremer_DesernoPRE2005# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # The "table_int.dat" file contains tabular data for the lipid INT-INT atom # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, # so I might look for a way to get rid of it later.) cp -f tabulated_potential.dat ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055421505070741300366650ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_Cooke_Kremer_DesernoPRE2005 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 0.0} pbc box -shiftcenterrel {0.0 0.0 0.0} -width 0.5 Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) images/000077500000000000000000000000001505070741300343335ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_Cooke_Kremer_DesernoPRE2005CDlipid.jpg000066400000000000000000000142101505070741300363430ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_Cooke_Kremer_DesernoPRE2005/imagesJFIFHHC     C    77s,/~'Omԛ{=1\46\ɯ[wÏ5۲>_{W{zh:k3k t v|7꛾ٴLD^x>Vj}r7fgИ=EiU2[;d6<_2ca8~M/7͈g|vL#o\mM2[^hWKJ㒍tv}h ksNM.[+s_^sOMe Me~˾4-4fDehO-Swʑ|}&ӾF牧=[\ЏO/ەx1sADbvŀ'YMtc92LSd[3cP3]|43(ȶ^RM41FE8r<_93Jܪqm[>@k~Y$kLP"iq^M_NwYdD&1m>;',)Mns\<}r=+]s%l}I${y"^. 8~z&Y4[wk6bMOO/Q+(Ƒ[E;:`?.0!23456$&1P"(V3ynf.fB$' 1T@i"~eQ7qPN/hBGhr Uk`KpgR/+a[A&]_3x/,ΕRBSc=nSNi泃=Sj^rJ%I){c@j]%SEK% 3<9emѥnnx,ƥΏ{CDLӿqg˚Jlau=-]T Qe$;]ŪcֿK#϶jk=n +?jH4IũYҔ*(;`݃N)Uze!93%Ԧb 3nͻuI}ȏ&ޯU-[=GHyh|P qx5/Kbejfkĥ4uZj"aFUP7O WDY*%CuPR8ΥE-Wq|:"N78rmeax[xwug vuCUR¤c%0 1!A2PQ?D0d}g?FEԶaȡtS 3.'֬jXN$DLLLON?.Y&fbgqJDݽ1t,^?(Gkx WI-p=/^/[}~ '%7k\5ˊ!\6_[1ξ |QkL˅t"eʄ \CƹD|IiT~k<ۼa52$08y 3"PKiկb 9׿߃wKPmWF jK {E`RU3)7ǫ~ԓZuim#`ŸCiRtXp+PKm5& ґS-ͧ*aj#/0X"`濯WpÚ(3 óN3yaIW7քe`1JSIa/br2x )ZQWBAꏢBdVq|R@;;7VZ:>T6Q&Xg!cp'nqJ7JcewMtq} fy^1ȣW}SuBt.JҬ7@SV:͇/`ٺ݆˚M !bM;c*@+T\m*ʂI*;,TJ-<[#ꂵ:mCUPo%CayO hZCOyXҧ Z$][ ]4#FtqmAyvp\ 'zSPwҎ:m:n'a3',:-$Lׄ"y)~pBu&B"ZQ>JaN8X৙8K85(uŒbE{G?|!*rciCI:6ƊJ] $LI'(!1a0AQqP?!~vsdWɴ(_|8~PMO|XumgH-KpP Hމ1v{&)i Hum 8 KƕRĠ" Bڝ}NO}TzLHXD LߘG9&94JiwY)YhɱgWz0gF CYu(>9NX_]Ahm|-O0 ~]E{ݧLcf6墍fdQΐ5%MuD%-hno(~. 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else: val1 = math.sin((math.pi * (r - r_cut)) / w_cut) Force = -math.pi * val1 / (2 * w_cut) return Force ############## ofile = open('tabulated_potential.dat', 'w') tot_potential_hh = zeros((int(r_max / r_space) + 1, 4)) tot_potential_ht = zeros((int(r_max / r_space) + 1, 4)) tot_potential_tt = zeros((int(r_max / r_space) + 1, 4)) # Setup up formatting & distances in all arrays for i in range(int(r_max / r_space)+1): tot_potential_hh[:,0][i] = i+1 tot_potential_ht[:,0][i] = i+1 tot_potential_tt[:,0][i] = i+1 for i in range(1, int(r_max / r_space)+1): tot_potential_hh[:,1][i] = tot_potential_hh[:,1][i-1] + r_space tot_potential_ht[:,1][i] = tot_potential_ht[:,1][i-1] + r_space tot_potential_tt[:,1][i] = tot_potential_tt[:,1][i-1] + r_space tot_potential_hh[:,1][0] = r_init tot_potential_ht[:,1][0] = r_init tot_potential_tt[:,1][0] = r_init ofile.write("# Tabulated potential for Cooke 3-bead lipid model, Wc = %f\n\n" % w_cut) num = len(tot_potential_hh[:,0]) ### Calcaulte first potential, H-H ofile.write("HEAD_HEAD\n") r_cut = 2**Fraction('1/6') * b_hh rmax = int(r_cut / r_space) ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) ofile.write("1 %f %f %f\n" % (tot_potential_hh[:,1][0], tot_potential_hh[:,2][0], tot_potential_hh[:,3][0])) for i in range(1, rmax+1): tot_potential_hh[:,2][i] = WCA_energy(b_hh, tot_potential_hh[:,1][i]) tot_potential_hh[:,3][i] = WCA_forces(b_hh, tot_potential_hh[:,1][i]) for i in range(1, int(r_max / r_space)+1): ofile.write("%d %f %f %f\n" % (i+1, tot_potential_hh[:,1][i], tot_potential_hh[:,2][i], tot_potential_hh[:,3][i])) ofile.write("\n") ### Calcaulte second potential, H-T ofile.write("HEAD_TAIL\n") r_cut = 2**Fraction('1/6') * b_ht rmax = int(r_cut / r_space) ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) ofile.write("1 %f %f %f\n" % (tot_potential_ht[:,1][0], tot_potential_ht[:,2][0], tot_potential_ht[:,3][0])) for i in range(1, rmax+1): tot_potential_ht[:,2][i] = WCA_energy(b_ht, tot_potential_ht[:,1][i]) tot_potential_ht[:,3][i] = WCA_forces(b_ht, tot_potential_ht[:,1][i]) for i in range(1, int(r_max / r_space)+1): ofile.write("%d %f %f %f\n" % (i+1, tot_potential_ht[:,1][i], tot_potential_ht[:,2][i], tot_potential_ht[:,3][i])) ofile.write("\n") ### Calcaulte third potential, T-T # Also include extra tail-tail attraction term ofile.write("TAIL_TAIL\n") r_cut = 2**Fraction('1/6') * b_tt rmax = int(r_cut / r_space) ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) ofile.write("1 %f %f %f\n" % (tot_potential_tt[:,1][0], tot_potential_tt[:,2][0], tot_potential_tt[:,3][0])) for i in range(1, rmax+1): tot_potential_tt[:,2][i] = WCA_energy(b_tt, tot_potential_tt[:,1][i]) tot_potential_tt[:,3][i] = WCA_forces(b_tt, tot_potential_tt[:,1][i]) max2 = int( (r_cut + w_cut) / r_space) for i in range(1, max2+1): tot_potential_tt[:,2][i] = tot_potential_tt[:,2][i] + Tail_energy(b_tt, tot_potential_tt[:,1][i], r_cut) tot_potential_tt[:,3][i] = tot_potential_tt[:,3][i] + Tail_forces(b_tt, tot_potential_tt[:,1][i], r_cut) for i in range(1, int(r_max / r_space)+1): ofile.write("%d %f %f %f\n" % (i+1, tot_potential_tt[:,1][i], tot_potential_tt[:,2][i], tot_potential_tt[:,3][i])) ofile.write("\n") sys.exit() cooke_deserno_lipid.lt000066400000000000000000000027101505070741300431340ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files# CDlipid is a lipid model from: # "Tunable generic model for fluid bilayer membranes" # Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 # (Author: David Stelter, BU) CDlipid { # 3-bead model of COOKE, KREMER, DESERNO write_once("In Init") { units lj atom_style full bond_style hybrid fene angle_style hybrid harmonic pair_style hybrid table linear 600 pair_modify shift yes special_bonds lj 0.0 1.0 1.0 neigh_modify every 1 delay 1 neighbor 0.3 bin } write_once("In Settings") { pair_coeff @atom:H @atom:H table tabulated_potential.dat HEAD_HEAD pair_coeff @atom:H @atom:T table tabulated_potential.dat HEAD_TAIL # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.) pair_coeff @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5 bond_coeff @bond:B fene 30.0 1.5 1.0 1.0 angle_coeff @angle:An harmonic 10.0 180 } write("Data Atoms") { $atom:1 $mol:. @atom:H 0.0 0.00 0.00 2.46 $atom:2 $mol:. @atom:T 0.0 0.00 0.00 1.51 $atom:3 $mol:. @atom:T 0.0 0.00 0.00 0.56 } write("Data Bonds") { $bond:b1 @bond:B $atom:1 $atom:2 $bond:b2 @bond:B $atom:2 $atom:3 } write("Data Angles") { $angle:a1 @angle:An $atom:1 $atom:2 $atom:3 } write_once("Data Masses") { @atom:H 1.0 ## Head Bead @atom:T 1.0 ## Tail Bead } } # CDlipid system.lt000066400000000000000000000055101505070741300404610ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files# Description: # This constructs a bilayer constructed from coarse-grained lipids # (implicit solvent). "Tunable generic model for fluid bilayer membranes" # Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 import "cooke_deserno_lipid.lt" lipids = new CDlipid [32].move(1.178585, 0, 0) [37].move(0.589293, 1.02068, 0) [2].rot(180, 1, 0, 0) # Move the lipds up to the center of the box lipids[*][*][*].move(0,0,10.0) # Although this patch of lipids is not square or rectangular, (it looks # like a parallelogram), this is no longer the case after rectangular # periodic boundary conditions are applied. We apply them below: # width: 37.71472 = 32 * 1.05 * 2^(1/6) # height: 37.76516 = 37 * 1.05 * 2^(1/6) * sqrt(3)/2 write_once("Data Boundary") { 0 37.71472 xlo xhi 0 37.76516 ylo yhi 0 20.0 zlo zhi } # -------------- File ends here. Only comments below.------------------- # ------------------------------------ # ------------- COMMENTS: ------------ # ------------------------------------ # # A note on geometry: # We want to create a bilayer arranged in a hexagonal lattice consisting of # 32 rows (each row is aligned with the x-axis) # 37 columns (aligned at a 60 degree angle from the x axis) # When wrapped onto a rectangular box, the dimensions of the system are: # 32 * 2^(1/6) σ units in the X direction # 37 * 2^(1/6) * sqrt(3)/2 σ units in the Y direction # ------------------------------------ # # Below I show simple ways to create a lipid bilayer: # # 1) If you just want to make lipid bilayer out of lipids, # without specifying the location of each lipid, you could use this syntax: # lipids = new CDlipid [32][37][2] # 3-D array # Later you can load in the coordinates of the lipds from a PDB file. # Alternately you could also use a 1-dimensional array: # lipids = new CDlipid [2368] # 1-D array. Note: 2368 = 32x37x2 # It does not matter as long as the number of lipids is correct. # Multidimensional arrays are only useful if you plan to apply independent # coordinate transformations to each row and column and monolayer as above. # # 2) If you want to create a bilayer from a mixture of two lipids (named # "lipidA", "lipidB"), you must replace "CDlipid" in the command above with # random([lipidA,lipidB],[710,1658],12345) # Here "710,1658" are the number of each molecule type (must sum to 32*37*2), # and "12345" is an optional random seed: # lipids = new random([lipidA,lipidB], [710,1658], 12345) # [32].move(1.178585, 0, 0) # [37].move(0.589293, 1.02068, 0) # [2].rot(180, 1, 0, 0) tabulated_potential.dat000066400000000000000000004701161505070741300433220ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_Cooke_Kremer_DesernoPRE2005/moltemplate_files# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc HEAD_HEAD 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0.000000 296 2.950000 0.000000 0.000000 297 2.960000 0.000000 0.000000 298 2.970000 0.000000 0.000000 299 2.980000 0.000000 0.000000 300 2.990000 0.000000 0.000000 301 3.000000 0.000000 0.000000 run.in.min000066400000000000000000000010301505070741300347760ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_Cooke_Kremer_DesernoPRE2005# -- Init section -- include system.in.init # -- Atom definition section -- read_data system.data # -- Settings Section -- include system.in.settings # -- Run section -- dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz thermo_style custom step pe etotal vol epair ebond eangle thermo 20 # time interval for printing out "thermo" data #min_style quickmin #min_modify dmax 0.03 #min_style hftn #min_modify dmax 0.05 minimize 1.0e-7 1.0e-9 100000 300000 write_data system_after_min.data run.in.npt000066400000000000000000000033001505070741300350160ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_Cooke_Kremer_DesernoPRE2005# -------- REQUIREMENTS: --------- # 1) This example may require additional features and bug fixes for LAMMPS. # Be sure to download and copy the "additional_lammps_code" from # http://moltemplate.org (upper-left corner menu) # 2) Unpack it # 3) copy the .cpp and .h files to the src folding of your lammps installation. # 4) Compile LAMMPS. # # (If LAMMPS complains about an "Invalid pair_style" # then you made a mistake in the instructions above.) # # -- Init Section -- include system.in.init # -- Atom Definition Section -- #read_data system.data # (this also works but commenting out) read_data system_after_min.data # start with the minimized coordinates # -- Settings Section -- include system.in.settings # -- Run Section -- timestep 0.01 dump 1 all custom 5000 traj_npt.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal vol epair ebond eangle thermo 200 # time interval for printing out "thermo" data velocity all create 1.1 12345 fix fxlan all langevin 1.1 1.1 50.0 48279 fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy # Note: The temperature is 1.1*ε # (ε = "epsilon" used by the coarse-grained lipid) # Note: The langevin damping parameter is now "50.0" in units of time # (which are (m/(ε*σ^2))^(1/2) because we are using "units lj" # This is grossly underdamped compared to the real system, # but it leads to more efficient sampling.) # Note: We maintain the system system at constant (zero) tention # using a barostat damping parameter Pdamp=1000 ("0 0 1000") # optional (not sure if this helps): # balance x uniform y uniform run 1000000 write_data system_after_npt.data run.in.nvt000066400000000000000000000027611505070741300350360ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_Cooke_Kremer_DesernoPRE2005# ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- # To run this simulation, you should first equilibrate the system at constant # pressure and temperature beforehand. If you run lammps with "run.in.npt", # it will generate a data file "system_after_npt.data" with reasonable # coordinates at that temperature and pressure. We load it now: read_data system_after_npt.data # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- timestep 0.01 dump 1 all custom 50000 traj_nvt.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal vol epair ebond eangle thermo 1000 # time interval for printing out "thermo" data velocity all create 1.1 12345 fix fxlan all langevin 1.1 1.1 500.0 48279 fix fxnve all nve # Note: The temperature is 1.1*ε # (ε = "epsilon" used by the coarse-grained lipid) # Note: The langevin damping parameter is "500.0" in units of time # (which are (m/(ε*σ^2))^(1/2) because we are using "units lj" # This is grossly underdamped compared to the real system, # but it leads to more efficient sampling.) # optional (not sure if this helps): # balance x uniform y uniform run 20000000 write_data system_after_nvt.data tabulated_potential.dat000066400000000000000000004701161505070741300376150ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_Cooke_Kremer_DesernoPRE2005# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc HEAD_HEAD N 301 R 0.000001 3.000000 1 0.000001 0.000000 0.000000 2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 5 0.040000 128831883585858496.000000 38649565183436988416.000000 6 0.050000 8853259488081101.000000 2124782299721489152.000000 7 0.060000 992951926207085.500000 198590391543644928.000000 8 0.070000 156158887055179.062500 26770097065977256.000000 9 0.080000 31453085537227.195312 4717963671829832.000000 10 0.090000 7653019634383.599609 1020402986772367.875000 11 0.100000 2161437410283.985352 259372665656012.125000 12 0.110000 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289 2.880000 -0.001372 -0.064614 290 2.890000 -0.000802 -0.049416 291 2.900000 -0.000384 -0.034203 292 2.910000 -0.000118 -0.018979 293 2.920000 -0.000005 -0.003750 294 2.930000 0.000000 0.000000 295 2.940000 0.000000 0.000000 296 2.950000 0.000000 0.000000 297 2.960000 0.000000 0.000000 298 2.970000 0.000000 0.000000 299 2.980000 0.000000 0.000000 300 2.990000 0.000000 0.000000 301 3.000000 0.000000 0.000000 membrane_mixture_Cooke_Kremer_DesernoPRE2005/000077500000000000000000000000001505070741300346435ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examplesREADME.md000066400000000000000000000033731505070741300361300ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_mixture_Cooke_Kremer_DesernoPRE2005Cooke & Kremer (2005) coarse grained membrane ============================================= This is a simulation of phase separation between two different types of lipids in the same coarse-grained membrane. This example contains an implementation of the DPPC lipid bilayer described in: "Tunable generic model for fluid bilayer membranes" Cooke IR, Kremer K, Deserno M, Physical Review E, 2005. ### Images ### Strategy First, a hexagonal array of lipids is created. Rectangular periodic boundary conditions are applied, and the system is equilibrated at zero tension and constant temperature. To change the number of molecules in the system and initial simulation box size, edit the [system.lt](moltemplate_files/system.lt) file. To change the simulation conditions, edit the [run.in.npt](run.in.npt) file. ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) README_run.sh000077500000000000000000000015121505070741300370220ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_mixture_Cooke_Kremer_DesernoPRE2005# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data, and table_int.dat # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min # minimize the system before running a simulation lmp_mpi -i run.in.npt # run a simulation at constant pressure (tension) # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpiexec -np 4 lmp_mpi -i run.in.min #mpiexec -np 4 lmp_mpi -i run.in.npt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000016341505070741300373630ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_mixture_Cooke_Kremer_DesernoPRE2005# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # The "table_int.dat" file contains tabular data for the lipid INT-INT atom # 1/r^2 interaction. We need it too. (This slows down the simulation by x2, # so I might look for a way to get rid of it later.) cp -f tabulated_potential.dat ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055421505070741300404420ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_mixture_Cooke_Kremer_DesernoPRE2005 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.0 0.0} pbc box -shiftcenterrel {0.0 0.0 0.0} -width 0.5 Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. 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1.6 seems to be 'good' for vesicles, bilayers 1.4 ############## def WCA_energy(b, r): # Calculate WCA energy E_pot = 0 val1 = math.pow((b / r), 12) val2 = -math.pow((b / r), 6) E_pot = 4 * epsilon * (val1 + val2 + 0.25) return E_pot def WCA_forces(b, r): # Calculate WCA forces Force = 0 val1 = 24 * math.pow(b, 6) / math.pow(r, 7) val2 = -48 * math.pow(b, 12) / math.pow(r, 13) Force = -(val1 + val2) return Force def Tail_energy(b, r, r_cut): # Calculate extra Tail energy E_pot = 0 if (r < r_cut): E_pot = -1 * epsilon else: val1 = math.cos((math.pi * (r - r_cut)) / (2 * w_cut)) E_pot = -1 * epsilon * math.pow(val1, 2) return E_pot def Tail_forces(b, r, r_cut): Force = 0 if (r < r_cut): Force = 0; else: val1 = math.sin((math.pi * (r - r_cut)) / w_cut) Force = -math.pi * val1 / (2 * w_cut) return Force ############## ofile = open('tabulated_potential.dat', 'w') tot_potential_hh = zeros((int(r_max / r_space) + 1, 4)) tot_potential_ht = zeros((int(r_max / r_space) + 1, 4)) tot_potential_tt = zeros((int(r_max / r_space) + 1, 4)) # Setup up formatting & distances in all arrays for i in range(int(r_max / r_space)+1): tot_potential_hh[:,0][i] = i+1 tot_potential_ht[:,0][i] = i+1 tot_potential_tt[:,0][i] = i+1 for i in range(1, int(r_max / r_space)+1): tot_potential_hh[:,1][i] = tot_potential_hh[:,1][i-1] + r_space tot_potential_ht[:,1][i] = tot_potential_ht[:,1][i-1] + r_space tot_potential_tt[:,1][i] = tot_potential_tt[:,1][i-1] + r_space tot_potential_hh[:,1][0] = r_init tot_potential_ht[:,1][0] = r_init tot_potential_tt[:,1][0] = r_init ofile.write("# Tabulated potential for Cooke 3-bead lipid model, Wc = %f\n\n" % w_cut) num = len(tot_potential_hh[:,0]) ### Calcaulte first potential, H-H ofile.write("HEAD_HEAD\n") r_cut = 2**Fraction('1/6') * b_hh rmax = int(r_cut / r_space) ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) ofile.write("1 %f %f %f\n" % (tot_potential_hh[:,1][0], tot_potential_hh[:,2][0], tot_potential_hh[:,3][0])) for i in range(1, rmax+1): tot_potential_hh[:,2][i] = WCA_energy(b_hh, tot_potential_hh[:,1][i]) tot_potential_hh[:,3][i] = WCA_forces(b_hh, tot_potential_hh[:,1][i]) for i in range(1, int(r_max / r_space)+1): ofile.write("%d %f %f %f\n" % (i+1, tot_potential_hh[:,1][i], tot_potential_hh[:,2][i], tot_potential_hh[:,3][i])) ofile.write("\n") ### Calcaulte second potential, H-T ofile.write("HEAD_TAIL\n") r_cut = 2**Fraction('1/6') * b_ht rmax = int(r_cut / r_space) ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) ofile.write("1 %f %f %f\n" % (tot_potential_ht[:,1][0], tot_potential_ht[:,2][0], tot_potential_ht[:,3][0])) for i in range(1, rmax+1): tot_potential_ht[:,2][i] = WCA_energy(b_ht, tot_potential_ht[:,1][i]) tot_potential_ht[:,3][i] = WCA_forces(b_ht, tot_potential_ht[:,1][i]) for i in range(1, int(r_max / r_space)+1): ofile.write("%d %f %f %f\n" % (i+1, tot_potential_ht[:,1][i], tot_potential_ht[:,2][i], tot_potential_ht[:,3][i])) ofile.write("\n") ### Calcaulte third potential, T-T # Also include extra tail-tail attraction term ofile.write("TAIL_TAIL\n") r_cut = 2**Fraction('1/6') * b_tt rmax = int(r_cut / r_space) ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) ofile.write("1 %f %f %f\n" % (tot_potential_tt[:,1][0], tot_potential_tt[:,2][0], tot_potential_tt[:,3][0])) for i in range(1, rmax+1): tot_potential_tt[:,2][i] = WCA_energy(b_tt, tot_potential_tt[:,1][i]) tot_potential_tt[:,3][i] = WCA_forces(b_tt, tot_potential_tt[:,1][i]) max2 = int( (r_cut + w_cut) / r_space) for i in range(1, max2+1): tot_potential_tt[:,2][i] = tot_potential_tt[:,2][i] + Tail_energy(b_tt, tot_potential_tt[:,1][i], r_cut) tot_potential_tt[:,3][i] = tot_potential_tt[:,3][i] + Tail_forces(b_tt, tot_potential_tt[:,1][i], r_cut) for i in range(1, int(r_max / r_space)+1): ofile.write("%d %f %f %f\n" % (i+1, tot_potential_tt[:,1][i], tot_potential_tt[:,2][i], tot_potential_tt[:,3][i])) ofile.write("\n") sys.exit() cooke_deserno_lipids.lt000066400000000000000000000057141505070741300451030ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files# CDlipid is a lipid model from: # "Tunable generic model for fluid bilayer membranes" # Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 # (Author: David Stelter, BU) # 3-bead model of COOKE, KREMER, DESERNO # # In this example, there are two types of identical lipids "A" and "B". # The attractive interaction between the tail beads of different lipids (AB) # is weaker than it is for lipids of the same type (as it was in the paper). # (Wc = 1.3σ, instead of Wc = 1.5σ) CDlipids { # Settings common to both lipids ("LipidA" and "LipidB") write_once("In Init") { units lj atom_style full bond_style hybrid fene angle_style hybrid harmonic pair_style hybrid table linear 600 pair_modify shift yes special_bonds lj 0.0 1.0 1.0 neigh_modify every 1 delay 1 neighbor 0.3 bin } write_once("In Settings") { pair_coeff @atom:H @atom:H table tabulated_potential.dat HEAD_HEAD bond_coeff @bond:Bond fene 30.0 1.5 1.0 1.0 angle_coeff @angle:An harmonic 10.0 180 } write_once("Data Masses") { @atom:H 1.0 ## Head Bead } A { write_once("In Settings") { pair_coeff @atom:../H @atom:T table tabulated_potential.dat HEAD_TAIL # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.) pair_coeff @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5 } write("Data Atoms") { $atom:1 $mol:. @atom:../H 0.0 0.00 0.00 2.46 $atom:2 $mol:. @atom:T 0.0 0.00 0.00 1.51 $atom:3 $mol:. @atom:T 0.0 0.00 0.00 0.56 } write("Data Bonds") { $bond:b1 @bond:../Bond $atom:1 $atom:2 $bond:b2 @bond:../Bond $atom:2 $atom:3 } write("Data Angles") { $angle:a1 @angle:../An $atom:1 $atom:2 $atom:3 } write_once("Data Masses") { @atom:T 1.0 ## Tail Bead } } # lipid "A" B { write_once("In Settings") { pair_coeff @atom:../H @atom:T table tabulated_potential.dat HEAD_TAIL # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.) pair_coeff @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5 } write("Data Atoms") { $atom:1 $mol:. @atom:../H 0.0 0.00 0.00 2.46 $atom:2 $mol:. @atom:T 0.0 0.00 0.00 1.51 $atom:3 $mol:. @atom:T 0.0 0.00 0.00 0.56 } write("Data Bonds") { $bond:b1 @bond:../Bond $atom:1 $atom:2 $bond:b2 @bond:../Bond $atom:2 $atom:3 } write("Data Angles") { $angle:a1 @angle:../An $atom:1 $atom:2 $atom:3 } write_once("Data Masses") { @atom:T 1.0 ## Tail Bead } } # lipid "B" # Finally, weaken the interaction between the tail beads # belonging to different types of lipids (ie "A" and "B"). write_once("In Settings") { pair_coeff @atom:A/T @atom:B/T table tabulated_potential.dat TAIL_TAIL_Wc_1.3 } } # CDlipids system.lt000066400000000000000000000050631505070741300422410ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files# Description: # This constructs a bilayer constructed from coarse-grained lipids # (implicit solvent). "Tunable generic model for fluid bilayer membranes" # Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 import "cooke_deserno_lipids.lt" # Create a random mixture of lipids of type "CDlipids/A" and "CDlipids/B" lipids = new random([CDlipids/A, CDlipids/B], [710,1658], 12345) [32].move(1.178585, 0, 0) [37].move(0.589293, 1.02068, 0) [2].rot(180, 1, 0, 0) # Here "710,1658" are the number of each molecule type (must sum to 32*37*2), # and "12345" is an optional random seed: # Move the lipds up to the center of the box lipids[*][*][*].move(0,0,10.0) # Although this patch of lipids is not square or rectangular, (it looks # like a parallelogram), this is no longer the case after rectangular # periodic boundary conditions are applied. We apply them below: # width: 37.71472 = 32 * 1.05 * 2^(1/6) # height: 37.76516 = 37 * 1.05 * 2^(1/6) * sqrt(3)/2 write_once("Data Boundary") { 0 37.71472 xlo xhi 0 37.76516 ylo yhi 0 20.0 zlo zhi } # -------------- File ends here. Only comments below.------------------- # ------------------------------------ # ------------- COMMENTS: ------------ # ------------------------------------ # # A note on geometry: # We want to create a bilayer arranged in a hexagonal lattice consisting of # 32 rows (each row is aligned with the x-axis) # 37 columns (aligned at a 60 degree angle from the x axis) # When wrapped onto a rectangular box, the dimensions of the system are: # 32 * 2^(1/6) σ units in the X direction # 37 * 2^(1/6) * sqrt(3)/2 σ units in the Y direction # ------------------------------------ # # Below I show simple ways to create a lipid bilayer: # # 1) If you just want to make lipid bilayer out of lipids, # without specifying the location of each lipid, you could use this syntax: # lipids = new CDlipid/A [32][37][2] # 3-D array # Later you can load in the coordinates of the lipds from a PDB file. # Alternately you could also use a 1-dimensional array: # lipids = new CDlipid/A [2368] # 1-D array. Note: 2368 = 32x37x2 # It does not matter as long as the number of lipids is correct. # Multidimensional arrays are only useful if you plan to apply independent # coordinate transformations to each row and column and monolayer as above. # tabulated_potential.dat000066400000000000000000004701161505070741300450770ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_mixture_Cooke_Kremer_DesernoPRE2005/moltemplate_files# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc HEAD_HEAD N 301 R 0.000001 3.000000 1 0.000001 0.000000 0.000000 2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 5 0.040000 128831883585858496.000000 38649565183436988416.000000 6 0.050000 8853259488081101.000000 2124782299721489152.000000 7 0.060000 992951926207085.500000 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2.800000 -0.011377 -0.185103 282 2.810000 -0.009601 -0.170192 283 2.820000 -0.007974 -0.155228 284 2.830000 -0.006496 -0.140217 285 2.840000 -0.005170 -0.125164 286 2.850000 -0.003993 -0.110072 287 2.860000 -0.002968 -0.094947 288 2.870000 -0.002095 -0.079793 289 2.880000 -0.001372 -0.064614 290 2.890000 -0.000802 -0.049416 291 2.900000 -0.000384 -0.034203 292 2.910000 -0.000118 -0.018979 293 2.920000 -0.000005 -0.003750 294 2.930000 0.000000 0.000000 295 2.940000 0.000000 0.000000 296 2.950000 0.000000 0.000000 297 2.960000 0.000000 0.000000 298 2.970000 0.000000 0.000000 299 2.980000 0.000000 0.000000 300 2.990000 0.000000 0.000000 301 3.000000 0.000000 0.000000 run.in.min000066400000000000000000000007101505070741300365570ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_mixture_Cooke_Kremer_DesernoPRE2005# -- Init section -- include system.in.init # -- Atom definition section -- read_data system.data # -- Settings Section -- include system.in.settings # -- Run section -- dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz thermo_style custom step pe etotal vol epair ebond eangle thermo 40 # time interval for printing out "thermo" data minimize 1.0e-7 1.0e-9 100000 300000 write_data system_after_min.data run.in.npt000066400000000000000000000032331505070741300366000ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/membrane_examples/membrane_mixture_Cooke_Kremer_DesernoPRE2005# -------- REQUIREMENTS: --------- # 1) This example may require additional features and bug fixes for LAMMPS. # Be sure to download and copy the "additional_lammps_code" from # http://moltemplate.org (upper-left corner menu) # 2) Unpack it # 3) copy the .cpp and .h files to the src folding of your lammps installation. # 4) Compile LAMMPS. # # (If LAMMPS complains about an "Invalid pair_style" # then you made a mistake in the instructions above.) # # -- Init Section -- include system.in.init # -- Atom Definition Section -- #read_data system.data #(this also works, but commenting out) read_data system_after_min.data # -- Settings Section -- include system.in.settings # -- Run Section -- timestep 0.01 dump 1 all custom 10000 traj_npt.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal vol epair ebond eangle thermo 200 # time interval for printing out "thermo" data velocity all create 1.1 12345 fix fxlan all langevin 1.1 1.1 50.0 48279 fix fxnph all nph x 0 0 1000 y 0 0 1000 couple xy # Note: The temperature is 1.1*ε # (ε = "epsilon" used by the coarse-grained lipid) # Note: The langevin damping parameter is now "50.0" in units of time # (which are (m/(ε*σ^2))^(1/2) because we are using "units lj" # This is grossly underdamped compared to the real system, # but it leads to more efficient sampling.) # Note: We maintain the system system at constant (zero) tention # using a barostat damping parameter Pdamp=1000 ("0 0 1000") # optional (not sure if this helps): # balance x uniform y uniform run 5000000 write_data system_after_npt.data moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/000077500000000000000000000000001505070741300257715ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/000077500000000000000000000000001505070741300307055ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/README.txt000066400000000000000000000022211505070741300324000ustar00rootroot00000000000000# This directory contains examples of how to run a short simulation of a # coarse-grained protein-like polymer, folding in the presence and absence of # a chaperone (modeled as an attractive or repulsie spherical shell). # # The protein models and the chaperone models are described and used here: # AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # (http://www.pnas.org/content/101/36/13192) # ...and also here: # AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006) # # (In the "frustrated+minichaperone" directory, the protein is # placed outside the chaperone sphere, as opposed to inside.) # # -------- REQUIREMENTS: --------- # 1) These examples require additional features and bug fixes for LAMMPS. # be sure to download and copy the "additional_lammps_code" from # http://moltemplate.org (upper-left corner menu) # 2) Unpack it # 3) copy the .cpp and .h files to the src folding of your lammps installation. # 4) Compile LAMMPS. # ------------- Instructions on how to build LAMMPS input files and run a short simulation are provided in other README files in each directory. step 1) README_setup.sh step2) README_run.sh frustrated+chaperonin/000077500000000000000000000000001505070741300351335ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperoneREADME.txt000066400000000000000000000022061505070741300366310ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin# This directory demonstrates how to run a long simulation of # the "frustrated" coarse-grained protein confined in a frustrated # coarse-grained chaperonin (R=6, h=0.475) as described in: # AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # (http://www.pnas.org/content/101/36/13192) # # Note: If you want to use a "hydrophilic" chaperone (with h=0.0 # instead of h=0.475), then replace the word "CHAP_INTERIOR_H0.475" # (at the end of "system.lt") with "CHAP_INTERIOR_H0" # # Because this process takes a long time (even with the help of the chaperone) # I save the data relatively infrequently. # # -------- REQUIREMENTS: --------- # 1) These examples require additional features and bug fixes for LAMMPS. # be sure to download and copy the "additional_lammps_code" from # http://moltemplate.org (upper-left corner menu) # 2) Unpack it # 3) copy the .cpp and .h files to the src folding of your lammps installation. # 4) Compile LAMMPS. ------------- Instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. step 1) README_setup.sh step2) README_run.sh README_run.sh000077500000000000000000000016141505070741300373150ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin# You would probably run lammps this way: # # lmp_ubuntu -i run.in.nvt # The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer # to the input scripts & data files you created earlier when you ran moltemplate # system.in.init, system.in.settings, system.data # ----------------------------------- LAMMPS_COMMAND="lmp_mpi" # Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps # (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...). Change if necessary. # Run lammps using the following 3 commands: "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) "$LAMMPS_COMMAND" -i run.in.nvt # production run # Alternately, if you have MPI installed, try something like this: #NUMPROCS=4 #mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) #mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run README_setup.sh000077500000000000000000000013151505070741300376470ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh -overlay-dihedrals system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ cp -r table*.dat ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055311505070741300407300ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) images/000077500000000000000000000000001505070741300364005ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperoninmisfolded+chaperonin_t=0tau_LR.jpg000066400000000000000000000366501505070741300450130ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/imagesJFIFHHC     C " J!1AQaq"2BR#3b$Cc%4rs5DS4 !1AQaq"#2BbR ?SBBBBBBBB q A(Z+006SU({@zeb;AҞֵ`]2W~XAi+b8&GoEBUfTsJ uM|NOI ?R$uAϜ1_+Gh~&9{`Ϭ$8QsqBHv =ÊlbU0yLV*zQLV"91 6ЧĚ)"]R(7J^&j(dya;jX\S_v;M&+G\Z:y+$ZFzÜ UrJެ| Iiu2 Zg5LSX\P<ZIed1Iw92(xhYT4]0>bv9'6!3n؛?"<&7U ٌic1];Α3` 7+B*JBKGU]2BLNC{HɃu@(>JO%AW*Bd'W#d\Xԥ6|#?rLjYи ~?5h_Ŏa-sMlAAܐhbŚF #:PLɣ=[ȍA!!!!!!!!!!/3fl)[Lpn?T%R4ΟF6ǰJ湋>UcsRRg*>!){hѬ:,$ @(LЂP  6%)*@Me `n  `58bvZD5{cVcxJ K3Gītkt>JDVZ_#jpC+ocb:jB:+-|[ C5$=[J$t+o9JleϚfng׸I D {dsM BBBBBBBB3u`ujΒ5Gaߢ ~vf IZGs\y䩙=!rU.qsKM&n#t !u )@ R*C{AYHO/t 7 @Ntd cZZ֠5\(cUj[v1^R"Rao  TO$KH9#,A=5f%ABUkês-f܎o>W|Uh+YQE#dB:yqeQ⼐<tp; iZFTQ<>7Ob:BBBBBB4yr}\A8 G<ᯂ-s\\M=OQ%TϚY\\w"2QLLݮ@ &%H`.ԁe YHtYJ;/`, _t,e w@ԧ@N4} ,`Yʦ |b.C``aV[2VLTRF钵8($ ]]7tY@L_tRwRӁdR. j. lN@ ꁛ\u[En-g(2XnU+W52ZSwT'AcyAzA[u*X1X, 41,pY2*7AKעT@; ߲g.Gg?'çˢޗ W+$ŒFnخTs8?bak{C!!!l 4rUݬowaied1I\4'@q ɍ?q>< nh+w)KzJ%)Pu3F &@dTn5)d_T Ӂm)逺Hou YHot ny) . 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Nİ`C@_a"."컙s~Ղe|2.jnsfxР9(IVF&zE GK 1֟Apʺj*Z8^'q3ziGm`,6RBT-p8t|7+aXKli}Md          moltemplate_files/000077500000000000000000000000001505070741300406405ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin1beadFrustrated.lt000066400000000000000000000225501505070741300442250ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files# This file defines the "frustrated" coarse-grained protein model used in: # AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # (http://www.pnas.org/content/101/36/13192) 1beadFrustrated { # There are 3 atom types (referred to above as B, L, and N) # Define their masses: write_once("Data Masses") { @atom:B 1.0 @atom:L 1.0 @atom:N 1.0 } # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol @atom:L 0.0 -0.92636654 -1.8409904 -2.1482679 $atom:a2 $mol @atom:B 0.0 -0.57313354 -1.0670787 -1.6182341 $atom:a3 $mol @atom:L 0.0 -0.85707399 -1.2358703 -0.69350966 $atom:a4 $mol @atom:B 0.0 -0.44231274 -0.4584993 -0.23418709 $atom:a5 $mol @atom:L 0.0 -0.75081182 -0.62868078 0.69786737 $atom:a6 $mol @atom:B 0.0 -0.36201977 0.11619615 1.2249098 $atom:a7 $mol @atom:N 0.0 -0.63708237 -0.15973084 2.1723919 $atom:a8 $mol @atom:N 0.0 0.20516047 0.10417157 2.624901 $atom:a9 $mol @atom:B 0.0 0.57223743 0.44728103 1.7695617 $atom:a10 $mol @atom:L 0.0 0.77646279 -0.40630393 1.3168043 $atom:a11 $mol @atom:B 0.0 0.45475664 -0.2077937 0.40045721 $atom:a12 $mol @atom:L 0.0 0.72712495 -1.0397637 -0.087614951 $atom:a13 $mol @atom:B 0.0 0.36971183 -0.85840501 -0.9933019 $atom:a14 $mol @atom:L 0.0 0.74784336 -1.5700415 -1.5859217 $atom:a15 $mol @atom:N 0.0 0.43423905 -1.2758917 -2.4853429 $atom:a16 $mol @atom:N 0.0 0.70583191 -0.30726921 -2.4987711 $atom:a17 $mol @atom:N 0.0 -0.091688915 0.23323014 -2.2051358 $atom:a18 $mol @atom:B 0.0 -0.34243283 -0.035822049 -1.2644719 $atom:a19 $mol @atom:B 0.0 0.41961247 0.18475451 -0.65971014 $atom:a20 $mol @atom:L 0.0 0.51968465 1.1546791 -0.77877053 $atom:a21 $mol @atom:L 0.0 -0.40827985 1.2765273 -0.52550748 $atom:a22 $mol @atom:B 0.0 -0.368141 0.58090904 0.19152224 $atom:a23 $mol @atom:B 0.0 0.40327249 0.86101769 0.7336255 $atom:a24 $mol @atom:L 0.0 0.22707289 1.8326235 0.89673346 $atom:a25 $mol @atom:L 0.0 -0.66500182 1.7285809 1.2783166 $atom:a26 $mol @atom:B 0.0 -0.39205603 1.0475436 1.9328097 $atom:a27 $mol @atom:L 0.0 0.25339027 1.5246265 2.5388463 } # bond-ID bond-Type atom-ID atom-ID write('Data Bonds') { $bond:b1 @bond:backbone $atom:a1 $atom:a2 $bond:b2 @bond:backbone $atom:a2 $atom:a3 $bond:b3 @bond:backbone $atom:a3 $atom:a4 $bond:b4 @bond:backbone $atom:a4 $atom:a5 $bond:b5 @bond:backbone $atom:a5 $atom:a6 $bond:b6 @bond:backbone $atom:a6 $atom:a7 $bond:b7 @bond:backbone $atom:a7 $atom:a8 $bond:b8 @bond:backbone $atom:a8 $atom:a9 $bond:b9 @bond:backbone $atom:a9 $atom:a10 $bond:b10 @bond:backbone $atom:a10 $atom:a11 $bond:b11 @bond:backbone $atom:a11 $atom:a12 $bond:b12 @bond:backbone $atom:a12 $atom:a13 $bond:b13 @bond:backbone $atom:a13 $atom:a14 $bond:b14 @bond:backbone $atom:a14 $atom:a15 $bond:b15 @bond:backbone $atom:a15 $atom:a16 $bond:b16 @bond:backbone $atom:a16 $atom:a17 $bond:b17 @bond:backbone $atom:a17 $atom:a18 $bond:b18 @bond:backbone $atom:a18 $atom:a19 $bond:b19 @bond:backbone $atom:a19 $atom:a20 $bond:b20 @bond:backbone $atom:a20 $atom:a21 $bond:b21 @bond:backbone $atom:a21 $atom:a22 $bond:b22 @bond:backbone $atom:a22 $atom:a23 $bond:b23 @bond:backbone $atom:a23 $atom:a24 $bond:b24 @bond:backbone $atom:a24 $atom:a25 $bond:b25 @bond:backbone $atom:a25 $atom:a26 $bond:b26 @bond:backbone $atom:a26 $atom:a27 } # (3-body) Angles are specified below # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. # (These interactions are not determined by atom type.) # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID write('Data Dihedrals') { $dihedral:d1 @dihedral:beta $atom:a1 $atom:a2 $atom:a3 $atom:a4 $dihedral:d2 @dihedral:beta $atom:a2 $atom:a3 $atom:a4 $atom:a5 $dihedral:d3 @dihedral:beta $atom:a3 $atom:a4 $atom:a5 $atom:a6 $dihedral:d4 @dihedral:beta $atom:a4 $atom:a5 $atom:a6 $atom:a7 # Dihedral angle forces in the turn regions were switched off # (in this model) so just I comment them out (and \ the variable names). # \$dihedral:d5 \@dihedral:turn $atom:a5 $atom:a6 $atom:a7 $atom:a8 # \$dihedral:d6 \@dihedral:turn $atom:a6 $atom:a7 $atom:a8 $atom:a9 # \$dihedral:d7 \@dihedral:turn $atom:a7 $atom:a8 $atom:a9 $atom:a10 $dihedral:d8 @dihedral:beta $atom:a8 $atom:a9 $atom:a10 $atom:a11 $dihedral:d9 @dihedral:beta $atom:a9 $atom:a10 $atom:a11 $atom:a12 $dihedral:d10 @dihedral:beta $atom:a10 $atom:a11 $atom:a12 $atom:a13 $dihedral:d11 @dihedral:beta $atom:a11 $atom:a12 $atom:a13 $atom:a14 $dihedral:d12 @dihedral:beta $atom:a12 $atom:a13 $atom:a14 $atom:a15 # Dihedral angle forces in the turn regions were switched off # (in this model) so just I comment them out (and \ the variable names). # \$dihedral:d13 \@dihedral:turn $atom:a13 $atom:a14 $atom:a15 $atom:a16 # \$dihedral:d14 \@dihedral:turn $atom:a14 $atom:a15 $atom:a16 $atom:a17 $dihedral:d15 @dihedral:alpha $atom:a15 $atom:a16 $atom:a17 $atom:a18 $dihedral:d16 @dihedral:alpha $atom:a16 $atom:a17 $atom:a18 $atom:a19 $dihedral:d17 @dihedral:alpha $atom:a17 $atom:a18 $atom:a19 $atom:a20 $dihedral:d18 @dihedral:alpha $atom:a18 $atom:a19 $atom:a20 $atom:a21 $dihedral:d19 @dihedral:alpha $atom:a19 $atom:a20 $atom:a21 $atom:a22 $dihedral:d20 @dihedral:alpha $atom:a20 $atom:a21 $atom:a22 $atom:a23 $dihedral:d21 @dihedral:alpha $atom:a21 $atom:a22 $atom:a23 $atom:a24 $dihedral:d22 @dihedral:alpha $atom:a22 $atom:a23 $atom:a24 $atom:a25 $dihedral:d23 @dihedral:alpha $atom:a23 $atom:a24 $atom:a25 $atom:a26 $dihedral:d24 @dihedral:alpha $atom:a24 $atom:a25 $atom:a26 $atom:a27 } # All consecutively bonded triplets of atoms same 3-body bond-angle # interaction parameters. Of coarse, we could specify them all explicitly # (as we did for the dihedrals above), but I wanted to show how to specify # angles by atom type instead. (You can do this for dihedrals & impropers # also.) # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type write_once('Data Angles By Type') { @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* } # (The "*" is a wildcard character. I use "*" to denote any atom-type or # bond-type which is defined within the current namespace: 1beadFrustrated) # 2-body (non-bonded) interactions: # # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) # # i j pairstylename eps sig K L # write_once("In Settings") { pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 } # 2-body (bonded) interactions: # # Ubond(r) = (k/2)*(r-0)^2 # # The corresponding command is: # # bond-Type bondstylename k r0 write_once("In Settings") { bond_coeff @bond:backbone harmonic 100.0 1.0 } # 3-body interactions in this example are listed by atomType and bondType # The atomIDs involved are determined automatically. The forumula used is: # # Uangle(theta) = (k/2)*(theta-theta0)^2 # (k in kcal/mol/rad^2, theta0 in degrees) # # angle-Type anglestylename k theta0 write_once("In Settings") { angle_coeff @angle:backbone harmonic 13.3333333333 105.0 } # We use tabular dihedral potentials to implement the dihedral forces. # (Actually there is a way to use Fourier series, using multiple charmm # style dihedral interactions, but it's slower and messier.) write_once("In Settings") { # style file keyword dihedral_coeff @dihedral:alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA dihedral_coeff @dihedral:beta table table_dihedral_frustrated.dat FRUSTRATED_BETA # No need to specify dihedral interactions in the turn regions. (none exist) } write_once("In Settings") { # Optional: define the atoms in the "proteins" group group proteins type @atom:B group proteins type @atom:L group proteins type @atom:N } # LAMMPS has many available force field styles (and atom styles). # Here, we pick the ones which work well for this molecular model: write_once("In Init") { # --- Default options for the "1BeadFrustrated" protein model --- # --- (These can be overridden later.) --- units lj atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid table spline 360 pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) } } # 1beadFrustrated 1beadFrustrated_variants.lt000066400000000000000000000103771505070741300461400ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_filesimport "1beadFrustrated.lt" # Alternate starting conformation (same molecule): 1beadMisfolded inherits 1beadFrustrated { # This molecule "inherits" all of its features from "1beadFrustrated". # Here we override the atomic positions with new coordinates: # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { $atom:a1 $mol @atom:L 0.0 -0.69801399 -0.22114168 -1.9464876 $atom:a2 $mol @atom:B 0.0 -0.40921658 -0.027063664 -1.0033251 $atom:a3 $mol @atom:L 0.0 0.10259348 0.80836418 -1.0737085 $atom:a4 $mol @atom:B 0.0 0.25857916 1.0054984 -0.11621451 $atom:a5 $mol @atom:L 0.0 0.8258629 1.8325549 -0.18529135 $atom:a6 $mol @atom:B 0.0 0.91366257 2.1950317 0.74175977 $atom:a7 $mol @atom:N 0.0 1.4399539 1.554238 1.2994409 $atom:a8 $mol @atom:N 0.0 0.73372573 1.0161012 1.7397275 $atom:a9 $mol @atom:B 0.0 0.26608782 0.65302497 0.94353938 $atom:a10 $mol @atom:L 0.0 0.97442305 0.13574211 0.50586398 $atom:a11 $mol @atom:B 0.0 0.35889617 -0.18247555 -0.1764186 $atom:a12 $mol @atom:L 0.0 0.87151735 -0.77260824 -0.75240916 $atom:a13 $mol @atom:B 0.0 0.047726486 -1.0530682 -1.1902704 $atom:a14 $mol @atom:L 0.0 0.34530697 -1.7476773 -1.8393331 $atom:a15 $mol @atom:N 0.0 0.65865186 -2.45948 -1.2167056 $atom:a16 $mol @atom:N 0.0 -0.16534524 -2.6219442 -0.67112167 $atom:a17 $mol @atom:N 0.0 -0.010590421 -2.2445242 0.24748633 $atom:a18 $mol @atom:B 0.0 0.18135771 -1.2564919 0.1767523 $atom:a19 $mol @atom:B 0.0 -0.57472665 -0.82852797 -0.27027791 $atom:a20 $mol @atom:L 0.0 -1.3967448 -1.0516787 0.24247346 $atom:a21 $mol @atom:L 0.0 -1.003428 -0.85642681 1.1107555 $atom:a22 $mol @atom:B 0.0 -0.25156735 -0.3182346 0.74262946 $atom:a23 $mol @atom:B 0.0 -0.61751956 0.30115562 0.070426493 $atom:a24 $mol @atom:L 0.0 -1.3347934 0.83310182 0.52625934 $atom:a25 $mol @atom:L 0.0 -0.83315257 1.270904 1.2564086 $atom:a26 $mol @atom:B 0.0 -0.10469759 1.6988523 0.72597181 $atom:a27 $mol @atom:L 0.0 -0.57854905 2.3367737 0.11206868 } } # 1beadMisfolded 1beadUnfolded inherits 1beadFrustrated { # This molecule "inherits" all of its features from "1beadFrustrated" # Here we override the atomic positions with new coordinates: # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0 $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8 $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8 $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0 $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0 $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8 $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8 $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0 $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0 $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8 $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8 $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0 $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0 $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8 $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8 $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2 $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2 $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6 $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6 $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2 $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2 $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6 $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6 $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2 $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2 $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6 $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6 } } # 1beadUnfolded chaperonin.lt000066400000000000000000000021641505070741300433320ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files# Here we define a trivial molecule containing only one particle. Chaperonin { # atomID molID atomType charge x y z write("Data Atoms") { $atom:C $mol @atom:C 0.0 0.0 0.0 0.0 } write_once("Data Masses") { @atom:C 100.0 } write_once("In Settings") { # If for some reason there are multiple chaperones present, # I assume that they interact repulsively (hence, L=0) # i j epsilon sigma K L pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0 6.0 1 0 # Optional: define the atoms in the "chaperonins" group: # (Defining a group for the chaperone makes it easy to immobilize it later.) group chaperonins type @atom:C } # Specify which pair_styles, and atom styles work well with # this model. (Again this can be overridden later.) write_once("In Init") { units lj atom_style full pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 11.0 12.0 } } # Chaperonin # We have not specified how this particle interacts with other particles # besides itself. Later on you must do this. generate_tables/000077500000000000000000000000001505070741300437645ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_filescalc_chaperone_table.py000077500000000000000000000057371505070741300504520ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables#!/usr/bin/env python3 # Calculate a table of pairwise energies and forces between atoms in the # protein and a chaperone provided in the supplemental materials section of: # AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # This is stored in a tabulated force field with a singularity at a distance R. # # To calculate the table for interaction between # ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table: # ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181 # ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table: # ./calc_chaperone_table.py 1.0 1.0 6.0 0.0 0.0 5.9 1181 # ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table: # ./calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True # ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table: # ./calc_chaperone_table.py 1.0 1.0 3.0 0.0 3.1 8.0 981 True from math import * import sys def U(r, eps, sigma, R, h): #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h)) # Formula is undefined at r=0, but you can take the limit: if r <= 0: return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0) - h*pow((sigma/R), 6.0)) xp = sigma/(r+R) xm = sigma/(r-R) term10 = pow(xm, 10.0) - pow(xp, 10.0) term4 = pow(xm, 4.0) - pow(xp, 4.0) return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4) def F(r, eps, sigma, R, h): # Formula is undefined at r=0, but you can take the limit: if r <= 0: return 0.0 product_term_a = U(r, eps, sigma, R, h) / r ixp = (r+R)/sigma ixm = (r-R)/sigma dix_dr = 1.0/sigma term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0)) term4 = (4.0/sigma)*(pow(ixm, -5.0) - pow(ixp, -5.0)) product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4) return product_term_a + product_term_b class InputError(Exception): """ A generic exception object containing a string for error reporting. """ def __init__(self, err_msg): self.err_msg = err_msg def __str__(self): return self.err_msg def __repr__(self): return str(self) if len(sys.argv) < 8: sys.stderr.write("Error: expected 7 arguments:\n" "\n" "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n") sys.exit(-1) epsilon = float(sys.argv[1]) sigma = float(sys.argv[2]) R = float(sys.argv[3]) h = float(sys.argv[4]) rmin = float(sys.argv[5]) rmax = float(sys.argv[6]) N = int(sys.argv[7]) subtract_Urcut = False if len(sys.argv) == 9: subtract_Urcut = True rcut = rmax for i in range(0,N): r = rmin + i*(rmax-rmin)/(N-1) U_r = U(r, epsilon, sigma, R, h) F_r = F(r, epsilon, sigma, R, h) if subtract_Urcut: U_r -= U(rcut, epsilon, sigma, R, h) if (r >= rcut) or (i==N-1): U_r = 0.0 F_r = 0.0 print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) calc_dihedral_table.py000077500000000000000000000052261505070741300502530ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files/generate_tables#!/usr/bin/env python3 # Calculate a table of dihedral angle interactions used in the alpha-helix # and beta-sheet regions of the frustrated protein model described in # provided in figure 8 of the supplemental materials section of: # AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # Note that the "A" and "B" parameters were incorrectly reported to be # 5.4*epsilon and 6.0*epsilon. The values used were 5.6 and 6.0 epsilon. # The phiA and phiB values were 57.29577951308232 degrees (1 rad) # and 180 degrees, respectively. Both expA and expB were 6.0. # # To generate the table used for the alpha-helix (1 degree resolution) use this: # ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 # To generate the table used for the beta-sheets (1 degree resolution) use this: # ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 # # (If you're curious as to why I set the location of the minima at phi_alpha # to 1.0 radians (57.2957795 degrees), there was no particularly good reason. # I think the correct value turns out to be something closer to 50 degrees.) from math import * import sys # The previous version included the repulsive core term def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False): conv_units = pi/180.0 if use_radians: conv_units = 1.0 termA = pow(cos(0.5*(phi-phiA)*conv_units), expA) termB = pow(cos(0.5*(phi-phiB)*conv_units), expB) return -A*termA - B*termB # The previous version included the repulsive core term def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False): conv_units = pi/180.0 if use_radians: conv_units = 1.0 termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0)) termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0)) return -conv_units*(A*termA + B*termB) if len(sys.argv) != 10: sys.stderr.write("Error: expected 9 arguments:\n" "\n" "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n") sys.exit(-1) A = float(sys.argv[1]) phiA = float(sys.argv[2]) expA = float(sys.argv[3]) B = float(sys.argv[4]) phiB = float(sys.argv[5]) expB = float(sys.argv[6]) phi_min = float(sys.argv[7]) phi_max = float(sys.argv[8]) N = int(sys.argv[9]) for i in range(0,N): phi = phi_min + i*(phi_max - phi_min)/(N-1) U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False) F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False) print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi)) system.lt000066400000000000000000000031451505070741300425300ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_fileswrite_once("Data Boundary") { 0.0 20.0 xlo xhi 0.0 20.0 ylo yhi 0.0 20.0 zlo zhi } import "1beadFrustrated_variants.lt" import "chaperonin.lt" protein = new 1beadMisfolded # (frustrated protein, misfolded conformation) chaperinin = new Chaperonin # (hollow chaperonin cavity. usually immobile) # ---- Now define interactions between the atoms in the protein ---- # ---- (named "B", "L", "N") and the atom which represents the ---- # ---- chaperone ("C"). These interactions are tabulated. ---- write_once("In Settings") { pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/B table table_chaperonin_h=0.475.dat CH_H0.475 pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/L table table_chaperonin_h=0.dat CH_H0 pair_coeff @atom:Chaperonin/C @atom:1beadFrustrated/N table table_chaperonin_h=0.dat CH_H0 } # Note: If you want to use a "hydrophilic" chaperone (with h=0, not h=0.475) # then replace "table_chaperonin_h=0_475.dat CH_H0.475" # with "table_chaperonin_h=0.dat CH_H0" # LAMMPS has many available force field styles (and atom styles). Here we # select the ones which work well for the full combine system. (This should # override any settings made in "1beadFrustrated.lt" or "chaperonin.lt") write_once("In Init") { units lj atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid table spline 360 pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 1181 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) } table_chaperonin_h=0.475.dat000066400000000000000000001374541505070741300456470ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files# Interaction between a chaperonin wall and hydrophobic ("B") beads (h=0.475). # LAMMPS would crash unless I set the minimum radius to a positive value (not 0) CH_H0.475 N 1181 R 0.00000000001 5.9 1 0.00000000001 -0.018422088583 0.0 2 0.005 -0.0184221525389 2.55824082873e-05 3 0.01 -0.0184223444081 5.11654127471e-05 4 0.015 -0.018422664195 7.67496107175e-05 5 0.02 -0.0184231119071 0.000102335598797 6 0.025 -0.018423687555 0.000127923973785 7 0.03 -0.0184243911519 0.000153515332637 8 0.035 -0.0184252227143 0.000179110272379 9 0.04 -0.0184261822615 0.000204709390236 10 0.045 -0.0184272698161 0.000230313283607 11 0.05 -0.0184284854033 0.000255922550119 12 0.055 -0.0184298290516 0.000281537787625 13 0.06 -0.0184313007922 0.000307159594253 14 0.065 -0.0184329006595 0.000332788568419 15 0.07 -0.0184346286908 0.000358425308862 16 0.075 -0.0184364849265 0.000384070414671 17 0.08 -0.0184384694099 0.000409724485298 18 0.085 -0.0184405821873 0.000435388120601 19 0.09 -0.018442823308 0.000461061920867 20 0.095 -0.0184451928244 0.000486746486835 21 0.1 -0.0184476907918 0.000512442419724 22 0.105 -0.0184503172686 0.00053815032126 23 0.11 -0.018453072316 0.000563870793707 24 0.115 -0.0184559559985 0.00058960443989 25 0.12 -0.0184589683834 0.000615351863219 26 0.125 -0.0184621095411 0.000641113667723 27 0.13 -0.018465379545 0.000666890458074 28 0.135 -0.0184687784716 0.000692682839612 29 0.14 -0.0184723064004 0.000718491418378 30 0.145 -0.0184759634138 0.000744316801133 31 0.15 -0.0184797495974 0.000770159595394 32 0.155 -0.0184836650398 0.000796020409456 33 0.16 -0.0184877098326 0.000821899852421 34 0.165 -0.0184918840704 0.000847798534223 35 0.17 -0.018496187851 0.000873717065662 36 0.175 -0.0185006212752 0.000899656058423 37 0.18 -0.0185051844467 0.000925616125112 38 0.185 -0.0185098774726 0.000951597879278 39 0.19 -0.0185147004627 0.000977601935442 40 0.195 -0.0185196535301 0.00100362890913 41 0.2 -0.018524736791 0.00102967941688 42 0.205 -0.0185299503645 0.00105575407632 43 0.21 -0.018535294373 0.00108185350613 44 0.215 -0.0185407689419 0.00110797832612 45 0.22 -0.0185463741997 0.00113412915723 46 0.225 -0.0185521102779 0.00116030662158 47 0.23 -0.0185579773113 0.00118651134249 48 0.235 -0.0185639754378 0.00121274394448 49 0.24 -0.0185701047983 0.00123900505337 50 0.245 -0.0185763655369 0.00126529529622 51 0.25 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-964919124.004 1161 5.8 25388097.1921 -1265085490.72 1162 5.805 32674911.255 -1670073366.45 1163 5.81 42330627.3386 -2220716617.13 1164 5.815 55220893.742 -2975502155.22 1165 5.82 72564721.5485 -4019002953.22 1166 5.825 96094798.4335 -5474746758.15 1167 5.83 128298297.388 -7525081897.32 1168 5.835 172782757.396 -10442221387.6 1169 5.84 234838762.891 -14637386017.7 1170 5.845 322316442.616 -20739670704.4 1171 5.85 447009526.718 -29724465089.5 1172 5.855 626872755.056 -43125823862.6 1173 5.86 889629660.718 -63393502739.0 1174 5.865 1278740106.83 -94503868935.1 1175 5.87 1863446791.23 -1.43025101229e+11 1176 5.875 2756012237.96 -2.20012469835e+11 1177 5.88 4141901662.1 -3.44454801129e+11 1178 5.885 6333810219.82 -5.49690750348e+11 1179 5.89 9870702215.02 -8.95661856872e+11 1180 5.895 15704120493.1 -1.49296797827e+12 1181 5.9 25558689542.6 -2.55153879404e+12 table_chaperonin_h=0.dat000066400000000000000000001455471505070741300453330ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files# Interaction between a chaperonin wall and hydrophilic beads (type L or N, h=0) CH_H0 N 1181 R 0.00000000001 5.9 1 0.00000000001 8.31299178857e-07 0.0 2 0.005 8.31311879342e-07 -5.08022586688e-09 3 0.01 8.31349981758e-07 -1.01608369733e-08 4 0.015 8.31413488996e-07 -1.52422186449e-08 5 0.02 8.31502405871e-07 -2.03247562721e-08 6 0.025 8.31616739127e-07 -2.54088353865e-08 7 0.03 8.31756497437e-07 -3.04948417048e-08 8 0.035 8.319216914e-07 -3.55831611709e-08 9 0.04 8.32112333547e-07 -4.06741800058e-08 10 0.045 8.32328438343e-07 -4.57682847516e-08 11 0.05 8.32570022183e-07 -5.08658623183e-08 12 0.055 8.328371034e-07 -5.59673000292e-08 13 0.06 8.33129702263e-07 -6.10729856679e-08 14 0.065 8.33447840983e-07 -6.61833075238e-08 15 0.07 8.33791543713e-07 -7.12986544391e-08 16 0.075 8.34160836552e-07 -7.64194158551e-08 17 0.08 8.34555747546e-07 -8.15459818584e-08 18 0.085 8.34976306696e-07 -8.66787432278e-08 19 0.09 8.35422545957e-07 -9.18180914814e-08 20 0.095 8.35894499243e-07 -9.69644189231e-08 21 0.1 8.36392202433e-07 -1.0211811869e-07 22 0.105 8.36915693374e-07 -1.07279584798e-07 23 0.11 8.37465011883e-07 -1.12449212192e-07 24 0.115 8.38040199757e-07 -1.17627396792e-07 25 0.12 8.38641300774e-07 -1.22814535539e-07 26 0.125 8.392683607e-07 -1.28011026445e-07 27 0.13 8.39921427291e-07 -1.33217268641e-07 28 0.135 8.40600550305e-07 -1.38433662423e-07 29 0.14 8.41305781504e-07 -1.43660609303e-07 30 0.145 8.42037174658e-07 -1.48898512057e-07 31 0.15 8.42794785557e-07 -1.54147774771e-07 32 0.155 8.43578672015e-07 -1.59408802894e-07 33 0.16 8.44388893873e-07 -1.64682003285e-07 34 0.165 8.45225513015e-07 -1.69967784262e-07 35 0.17 8.46088593367e-07 -1.75266555654e-07 36 0.175 8.46978200908e-07 -1.80578728847e-07 37 0.18 8.4789440368e-07 -1.85904716839e-07 38 0.185 8.48837271792e-07 -1.91244934288e-07 39 0.19 8.49806877432e-07 -1.96599797561e-07 40 0.195 8.50803294874e-07 -2.01969724788e-07 41 0.2 8.51826600486e-07 -2.07355135913e-07 42 0.205 8.52876872743e-07 -2.12756452745e-07 43 0.21 8.5395419223e-07 -2.18174099007e-07 44 0.215 8.55058641658e-07 -2.23608500394e-07 45 0.22 8.56190305871e-07 -2.29060084623e-07 46 0.225 8.57349271858e-07 -2.34529281482e-07 47 0.23 8.5853562876e-07 -2.40016522891e-07 48 0.235 8.59749467885e-07 -2.4552224295e-07 49 0.24 8.60990882715e-07 -2.51046877993e-07 50 0.245 8.62259968921e-07 -2.56590866647e-07 51 0.25 8.63556824372e-07 -2.62154649881e-07 52 0.255 8.64881549149e-07 -2.67738671065e-07 53 0.26 8.66234245555e-07 -2.73343376025e-07 54 0.265 8.67615018129e-07 -2.78969213098e-07 55 0.27 8.69023973658e-07 -2.84616633187e-07 56 0.275 8.70461221189e-07 -2.90286089823e-07 57 0.28 8.71926872044e-07 -2.95978039217e-07 58 0.285 8.73421039834e-07 -3.0169294032e-07 59 0.29 8.74943840469e-07 -3.07431254881e-07 60 0.295 8.76495392179e-07 -3.13193447505e-07 61 0.3 8.7807581552e-07 -3.18979985713e-07 62 0.305 8.79685233396e-07 -3.24791340003e-07 63 0.31 8.8132377107e-07 -3.30627983906e-07 64 0.315 8.82991556179e-07 -3.36490394052e-07 65 0.32 8.84688718753e-07 -3.42379050225e-07 66 0.325 8.86415391229e-07 -3.48294435432e-07 67 0.33 8.88171708466e-07 -3.54237035959e-07 68 0.335 8.89957807764e-07 -3.60207341438e-07 69 0.34 8.91773828877e-07 -3.66205844906e-07 70 0.345 8.93619914037e-07 -3.72233042875e-07 71 0.35 8.95496207963e-07 -3.78289435392e-07 72 0.355 8.97402857887e-07 -3.84375526106e-07 73 0.36 8.99340013567e-07 -3.90491822333e-07 74 0.365 9.01307827305e-07 -3.96638835124e-07 75 0.37 9.0330645397e-07 -4.02817079329e-07 76 0.375 9.05336051015e-07 -4.09027073668e-07 77 0.38 9.07396778494e-07 -4.152693408e-07 78 0.385 9.09488799088e-07 -4.21544407387e-07 79 0.39 9.11612278118e-07 -4.2785280417e-07 80 0.395 9.13767383571e-07 -4.34195066035e-07 81 0.4 9.15954286119e-07 -4.40571732086e-07 82 0.405 9.18173159138e-07 -4.46983345718e-07 83 0.41 9.20424178735e-07 -4.53430454687e-07 84 0.415 9.22707523764e-07 -4.59913611186e-07 85 0.42 9.25023375853e-07 -4.66433371919e-07 86 0.425 9.27371919425e-07 -4.72990298174e-07 87 0.43 9.29753341721e-07 -4.795849559e-07 88 0.435 9.32167832821e-07 -4.86217915785e-07 89 0.44 9.34615585674e-07 -4.9288975333e-07 90 0.445 9.37096796117e-07 -4.99601048932e-07 91 0.45 9.39611662902e-07 -5.0635238796e-07 92 0.455 9.4216038772e-07 -5.13144360835e-07 93 0.46 9.44743175226e-07 -5.19977563112e-07 94 0.465 9.47360233068e-07 -5.26852595561e-07 95 0.47 9.50011771908e-07 -5.33770064252e-07 96 0.475 9.52698005456e-07 -5.40730580635e-07 97 0.48 9.55419150489e-07 -5.47734761627e-07 98 0.485 9.58175426884e-07 -5.54783229699e-07 99 0.49 9.60967057644e-07 -5.61876612959e-07 100 0.495 9.63794268928e-07 -5.69015545241e-07 101 0.5 9.66657290077e-07 -5.76200666196e-07 102 0.505 9.69556353647e-07 -5.83432621378e-07 103 0.51 9.72491695434e-07 -5.90712062337e-07 104 0.515 9.75463554509e-07 -5.9803964671e-07 105 0.52 9.78472173246e-07 -6.05416038315e-07 106 0.525 9.81517797354e-07 -6.12841907243e-07 107 0.53 9.84600675908e-07 -6.20317929954e-07 108 0.535 9.87721061381e-07 -6.27844789373e-07 109 0.54 9.90879209678e-07 -6.3542317499e-07 110 0.545 9.94075380168e-07 -6.43053782955e-07 111 0.55 9.97309835716e-07 -6.50737316177e-07 112 0.555 1.00058284272e-06 -6.58474484431e-07 113 0.56 1.00389467115e-06 -6.66266004455e-07 114 0.565 1.00724559456e-06 -6.74112600053e-07 115 0.57 1.01063589016e-06 -6.82015002204e-07 116 0.575 1.01406583882e-06 -6.89973949166e-07 117 0.58 1.01753572513e-06 -6.97990186581e-07 118 0.585 1.02104583743e-06 -7.06064467589e-07 119 0.59 1.02459646782e-06 -7.14197552934e-07 120 0.595 1.02818791224e-06 -7.22390211075e-07 121 0.6 1.03182047051e-06 -7.30643218304e-07 122 0.605 1.03549444631e-06 -7.38957358854e-07 123 0.61 1.0392101473e-06 -7.47333425021e-07 124 0.615 1.04296788511e-06 -7.55772217275e-07 125 0.62 1.04676797537e-06 -7.64274544386e-07 126 0.625 1.0506107378e-06 -7.72841223537e-07 127 0.63 1.05449649623e-06 -7.81473080451e-07 128 0.635 1.05842557863e-06 -7.90170949513e-07 129 0.64 1.06239831715e-06 -7.98935673896e-07 130 0.645 1.06641504821e-06 -8.07768105686e-07 131 0.65 1.07047611249e-06 -8.1666910601e-07 132 0.655 1.074581855e-06 -8.25639545171e-07 133 0.66 1.07873262514e-06 -8.34680302772e-07 134 0.665 1.08292877671e-06 -8.43792267857e-07 135 0.67 1.08717066799e-06 -8.52976339042e-07 136 0.675 1.09145866179e-06 -8.62233424653e-07 137 0.68 1.09579312546e-06 -8.71564442867e-07 138 0.685 1.10017443099e-06 -8.80970321849e-07 139 0.69 1.10460295501e-06 -8.90451999898e-07 140 0.695 1.1090790789e-06 -9.0001042559e-07 141 0.7 1.11360318878e-06 -9.09646557926e-07 142 0.705 1.1181756756e-06 -9.19361366479e-07 143 0.71 1.1227969352e-06 -9.29155831544e-07 144 0.715 1.12746736833e-06 -9.39030944294e-07 145 0.72 1.13218738073e-06 -9.48987706931e-07 146 0.725 1.13695738317e-06 -9.59027132844e-07 147 0.73 1.14177779154e-06 -9.6915024677e-07 148 0.735 1.14664902685e-06 -9.79358084952e-07 149 0.74 1.15157151534e-06 -9.89651695304e-07 150 0.745 1.15654568852e-06 -1.00003213758e-06 151 0.75 1.16157198322e-06 -1.01050048352e-06 152 0.755 1.16665084166e-06 -1.02105781707e-06 153 0.76 1.17178271153e-06 -1.0317052345e-06 154 0.765 1.176968046e-06 -1.0424438446e-06 155 0.77 1.18220730383e-06 -1.05327476888e-06 156 0.775 1.18750094943e-06 -1.0641991417e-06 157 0.78 1.19284945291e-06 -1.07521811051e-06 158 0.785 1.19825329013e-06 -1.08633283599e-06 159 0.79 1.20371294282e-06 -1.09754449225e-06 160 0.795 1.20922889858e-06 -1.10885426703e-06 161 0.8 1.21480165102e-06 -1.12026336191e-06 162 0.805 1.22043169976e-06 -1.13177299243e-06 163 0.81 1.22611955055e-06 -1.14338438839e-06 164 0.815 1.23186571533e-06 -1.15509879397e-06 165 0.82 1.23767071227e-06 -1.16691746799e-06 166 0.825 1.24353506591e-06 -1.17884168407e-06 167 0.83 1.24945930716e-06 -1.19087273088e-06 168 0.835 1.25544397344e-06 -1.20301191233e-06 169 0.84 1.26148960871e-06 -1.21526054778e-06 170 0.845 1.26759676357e-06 -1.22761997229e-06 171 0.85 1.27376599533e-06 -1.2400915368e-06 172 0.855 1.27999786811e-06 -1.2526766084e-06 173 0.86 1.2862929529e-06 -1.26537657052e-06 174 0.865 1.29265182763e-06 -1.27819282318e-06 175 0.87 1.29907507731e-06 -1.29112678323e-06 176 0.875 1.30556329404e-06 -1.30417988457e-06 177 0.88 1.31211707714e-06 -1.31735357842e-06 178 0.885 1.31873703325e-06 -1.33064933354e-06 179 0.89 1.32542377639e-06 -1.34406863648e-06 180 0.895 1.33217792804e-06 -1.35761299185e-06 181 0.9 1.33900011726e-06 -1.37128392257e-06 182 0.905 1.34589098079e-06 -1.38508297012e-06 183 0.91 1.35285116309e-06 -1.39901169482e-06 184 0.915 1.3598813165e-06 -1.41307167609e-06 185 0.92 1.36698210128e-06 -1.42726451271e-06 186 0.925 1.37415418575e-06 -1.44159182311e-06 187 0.93 1.38139824636e-06 -1.45605524565e-06 188 0.935 1.38871496782e-06 -1.47065643891e-06 189 0.94 1.39610504317e-06 -1.48539708196e-06 190 0.945 1.40356917389e-06 -1.50027887466e-06 191 0.95 1.41110807003e-06 -1.51530353796e-06 192 0.955 1.41872245029e-06 -1.5304728142e-06 193 0.96 1.42641304213e-06 -1.54578846742e-06 194 0.965 1.4341805819e-06 -1.56125228366e-06 195 0.97 1.44202581492e-06 -1.57686607128e-06 196 0.975 1.44994949562e-06 -1.59263166129e-06 197 0.98 1.45795238763e-06 -1.60855090765e-06 198 0.985 1.46603526391e-06 -1.62462568762e-06 199 0.99 1.47419890689e-06 -1.64085790209e-06 200 0.995 1.48244410853e-06 -1.65724947591e-06 201 1.0 1.4907716705e-06 -1.67380235825e-06 202 1.005 1.49918240425e-06 -1.69051852294e-06 203 1.01 1.50767713119e-06 -1.70739996882e-06 204 1.015 1.51625668278e-06 -1.72444872011e-06 205 1.02 1.52492190065e-06 -1.74166682675e-06 206 1.025 1.53367363676e-06 -1.75905636483e-06 207 1.03 1.54251275352e-06 -1.77661943691e-06 208 1.035 1.5514401239e-06 -1.7943581724e-06 209 1.04 1.56045663161e-06 -1.81227472801e-06 210 1.045 1.56956317119e-06 -1.83037128807e-06 211 1.05 1.57876064818e-06 -1.84865006497e-06 212 1.055 1.58804997927e-06 -1.86711329958e-06 213 1.06 1.59743209239e-06 -1.88576326162e-06 214 1.065 1.60690792693e-06 -1.90460225011e-06 215 1.07 1.61647843382e-06 -1.92363259378e-06 216 1.075 1.62614457572e-06 -1.94285665153e-06 217 1.08 1.63590732717e-06 -1.9622768128e-06 218 1.085 1.64576767472e-06 -1.98189549811e-06 219 1.09 1.65572661711e-06 -2.00171515944e-06 220 1.095 1.66578516541e-06 -2.02173828072e-06 221 1.1 1.67594434321e-06 -2.04196737828e-06 222 1.105 1.68620518674e-06 -2.06240500133e-06 223 1.11 1.69656874507e-06 -2.08305373245e-06 224 1.115 1.70703608027e-06 -2.10391618807e-06 225 1.12 1.71760826757e-06 -2.12499501897e-06 226 1.125 1.72828639555e-06 -2.14629291076e-06 227 1.13 1.73907156631e-06 -2.16781258443e-06 228 1.135 1.74996489563e-06 -2.18955679685e-06 229 1.14 1.76096751317e-06 -2.21152834128e-06 230 1.145 1.77208056264e-06 -2.23373004793e-06 231 1.15 1.78330520203e-06 -2.2561647845e-06 232 1.155 1.79464260371e-06 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1041 5.2 27.0077183864 -332.402687834 1042 5.205 28.7275831036 -355.834018326 1043 5.21 30.5690874167 -381.08308641 1044 5.215 32.5416994626 -408.303923128 1045 5.22 34.6556923958 -437.664727134 1046 5.225 36.9222186841 -469.349271621 1047 5.23 39.3533918079 -503.55846139 1048 5.235 41.9623761558 -540.512057232 1049 5.24 44.7634859999 -580.450586842 1050 5.245 47.7722945362 -623.637463887 1051 5.25 51.0057540911 -670.361339484 1052 5.255 54.482328722 -720.938713389 1053 5.26 58.222140587 -775.716835588 1054 5.265 62.2471316187 -835.076932894 1055 5.27 66.5812422252 -899.437799498 1056 5.275 71.2506089426 -969.259795455 1057 5.28 76.2837832029 -1045.04930272 1058 5.285 81.711973641 -1127.36369479 1059 5.29 87.5693146646 -1216.8168834 1060 5.295 93.893164347 -1314.08551392 1061 5.3 100.724435087 -1419.91589085 1062 5.305 108.10796091 -1535.13172545 1063 5.31 116.092905777 -1660.64281006 1064 5.315 124.73321783 -1797.45473792 1065 5.32 134.088135121 -1946.67980334 1066 5.325 144.222749115 -2109.54923589 1067 5.33 155.208633055 -2287.42694343 1068 5.335 167.124543223 -2481.82496345 1069 5.34 180.0572022 -2694.42085009 1070 5.345 194.102174433 -2927.07725682 1071 5.35 209.36484581 -3181.86401181 1072 5.355 225.961520551 -3461.08302601 1073 5.36 244.020650514 -3767.29642351 1074 5.365 263.684214129 -4103.35834097 1075 5.37 285.109264557 -4472.45090895 1076 5.375 308.46966942 -4878.12500478 1077 5.38 333.958067611 -5324.34645507 1078 5.385 361.788072356 -5815.54846929 1079 5.39 392.196753863 -6356.69120514 1080 5.395 425.447439765 -6953.32950597 1081 5.4 461.832877143 -7611.69001217 1082 5.405 501.678806405 -8338.75903774 1083 5.41 545.348004761 -9142.38282363 1084 5.415 593.244865738 -10031.3820373 1085 5.42 645.820591276 -11015.68269 1086 5.425 703.57908462 -12106.4659962 1087 5.43 767.0836459 -13316.3401164 1088 5.435 836.964588164 -14659.5372095 1089 5.44 913.927910152 -16152.1397986 1090 5.445 998.765183767 -17812.3411276 1091 5.45 1092.36483954 -19660.7449851 1092 5.455 1195.72506302 -21720.7114182 1093 5.46 1309.96854996 -24018.7558713 1094 5.465 1436.35940883 -26585.0106144 1095 5.47 1576.32254765 -29453.7588927 1096 5.475 1731.46593848 -32664.0541036 1097 5.48 1903.60622026 -36260.4385302 1098 5.485 2094.79817923 -40293.7788208 1099 5.49 2307.36874045 -44822.2385774 1100 5.495 2543.95621436 -49912.4122166 1101 5.5 2807.55567471 -55640.6488261 1102 5.505 3101.57150066 -62094.6002142 1103 5.51 3429.87830306 -69375.0339383 1104 5.515 3796.89167797 -77597.9600438 1105 5.52 4207.65049744 -86897.1298384 1106 5.525 4667.91276723 -97426.976642 1107 5.53 5184.26746489 -109366.082529 1108 5.535 5764.26523328 -122921.272189 1109 5.54 6416.57136028 -138332.455868 1110 5.545 7151.14514692 -155878.368733 1111 5.55 7979.45057787 -175883.38511 1112 5.555 8914.70419213 -198725.624049 1113 5.56 9972.16724736 -224846.609452 1114 5.565 11169.4907256 -254762.805471 1115 5.57 12527.1235034 -289079.418826 1116 5.575 14068.7961785 -328506.947433 1117 5.58 15822.095705 -373881.063382 1118 5.585 17819.1492531 -426186.553416 1119 5.59 20097.4397323 -486586.208276 1120 5.595 22700.7803778 -556455.762347 1121 5.6 25680.48194 -637426.248155 1122 5.605 29096.7536364 -731435.460488 1123 5.61 33020.3884938 -840790.640792 1124 5.615 37534.795529 -968245.017485 1125 5.62 42738.4559856 -1117091.50268 1126 5.625 48747.8993768 -1291277.69016 1127 5.63 55701.3183864 -1495547.37524 1128 5.635 63762.9710814 -1735615.19174 1129 5.64 73128.5560849 -2018382.72409 1130 5.645 84031.7935812 -2352206.71961 1131 5.65 96752.5051511 -2747232.95284 1132 5.655 111626.562261 -3215813.08417 1133 5.66 129058.17172 -3773026.78288 1134 5.665 149535.09312 -4437337.81351 1135 5.67 173647.546875 -5231421.20537 1136 5.675 202111.783487 -6183209.69609 1137 5.68 235799.560429 -7327222.25628 1138 5.685 275775.133279 -8706256.87756 1139 5.69 323341.839971 -10373555.6006 1140 5.695 380100.979 -12395584.2516 1141 5.7 448026.504816 -14855615.686 1142 5.705 529560.156125 -17858367.867 1143 5.71 627733.090584 -21536032.8982 1144 5.715 746322.053888 -26056148.6972 1145 5.72 890050.744612 -31631923.3162 1146 5.725 1064850.60201 -38535839.9678 1147 5.73 1278200.09801 -47117672.8003 1148 5.735 1539568.25801 -57828464.0874 1149 5.74 1860997.27824 -71252602.8402 1150 5.745 2257871.76507 -88150975.6842 1151 5.75 2749939.74956 -109519339.591 1152 5.755 3362675.33565 -136667749.506 1153 5.76 4129107.68815 -171329294.699 1154 5.765 5092290.5566 -215809903.716 1155 5.77 6308657.30745 -273196093.331 1156 5.775 7852608.40245 -347645058.856 1157 5.78 9822826.27903 -444792652.679 1158 5.785 12351029.1761 -572331463.941 1159 5.79 15614195.007 -740836343.412 1160 5.795 19851761.9704 -964952961.956 1161 5.8 25390026.834 -1265123750.87 1162 5.805 32677044.7126 -1670116762.16 1163 5.81 42332992.355 -2220765999.89 1164 5.815 55223522.7267 -2975558546.03 1165 5.82 72567652.5207 -4019067582.33 1166 5.825 96098076.1892 -5474821115.58 1167 5.83 128301974.954 -7525167797.49 1168 5.835 172786897.851 -10442321052.7 1169 5.84 234843441.663 -14637502185.9 1170 5.845 322321750.402 -20739806771.4 1171 5.85 447015573.215 -29724625295.8 1172 5.855 626879673.777 -43126013542.2 1173 5.86 889637615.256 -63393728654.1 1174 5.865 1278749299.07 -94504139730.6 1175 5.87 1863457472.26 -1.43025428057e+11 1176 5.875 2756024722.63 -2.20012867219e+11 1177 5.88 4141916348.74 -3.44455288186e+11 1178 5.885 6333827617.32 -5.49691352523e+11 1179 5.89 9870722980.34 -8.95662608449e+11 1180 5.895 15704145484.1 -1.49296892607e+12 1181 5.9 25558719893.6 -2.55154000294e+12 table_dihedral_frustrated.dat000066400000000000000000000725711505070741300465340ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin/moltemplate_files# Table of the potential and its negative derivative for frustrated alpha helix # (Note: Derivatives are in units of energy/radians, not energy/degrees.) # ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 FRUSTRATED_ALPHA N 360 DEGREES 1 0.0 -2.74081145103 0.0783990792662 2 1.0 -2.81950869101 0.0789852583442 3 2.0 -2.89876136749 0.0795096391909 4 3.0 -2.97850675562 0.0799703813963 5 4.0 -3.05868032959 0.0803657243943 6 5.0 -3.13921584545 0.0806939935737 7 6.0 -3.22004543014 0.0809536062381 8 7.0 -3.30109967628 0.0811430773977 9 8.0 -3.38230774267 0.0812610253741 10 9.0 -3.46359746038 0.0813061772009 11 10.0 -3.54489544401 0.0812773738039 12 11.0 -3.62612720812 0.0811735749433 13 12.0 -3.70721728841 0.0809938639029 14 13.0 -3.78808936748 0.080737451911 15 14.0 -3.86866640485 0.0804036822781 16 15.0 -3.94887077101 0.0799920342374 17 16.0 -4.02862438516 0.0795021264757 18 17.0 -4.10784885622 0.0789337203415 19 18.0 -4.18646562704 0.0782867227197 20 19.0 -4.26439612115 0.0775611885609 21 20.0 -4.34156189202 0.0767573230567 22 21.0 -4.41788477419 0.0758754834523 23 22.0 -4.49328703609 0.0749161804868 24 23.0 -4.56769153408 0.0738800794563 25 24.0 -4.64102186743 0.0727680008923 26 25.0 -4.71320253365 0.0715809208518 27 26.0 -4.78415908407 0.0703199708131 28 27.0 -4.85381827903 0.0689864371778 29 28.0 -4.92210824234 0.067581760373 30 29.0 -4.98895861476 0.0661075335571 31 30.0 -5.05430070586 0.0645655009259 32 31.0 -5.11806764409 0.0629575556235 33 32.0 -5.18019452449 0.061285737258 34 33.0 -5.24061855376 0.0595522290273 35 34.0 -5.29927919225 0.0577593544584 36 35.0 -5.3561182925 0.0559095737673 37 36.0 -5.41108023395 0.0540054798439 38 37.0 -5.46411205346 0.0520497938726 39 38.0 -5.51516357127 0.0500453605949 40 39.0 -5.56418751203 0.0479951432253 41 40.0 -5.61113962059 0.0459022180302 42 41.0 -5.65597877221 0.0437697685824 43 42.0 -5.69866707689 0.0416010797029 44 43.0 -5.7391699774 0.0393995311046 45 44.0 -5.77745634094 0.0371685907508 46 45.0 -5.81349854393 0.034911807945 47 46.0 -5.84727254977 0.0326328061676 48 47.0 -5.87875797937 0.030335275675 49 48.0 -5.90793817411 0.0280229658805 50 49.0 -5.93480025113 0.0256996775336 51 50.0 -5.95933515063 0.0233692547166 52 51.0 -5.98153767519 0.0210355766777 53 52.0 -6.00140652074 0.0187025495211 54 53.0 -6.01894429926 0.016374097773 55 54.0 -6.03415755288 0.0140541558448 56 55.0 -6.04705675953 0.0117466594146 57 56.0 -6.05765632981 0.00945553674764 58 57.0 -6.06597459526 0.00718469997761 59 58.0 -6.07203378786 0.00493803637051 60 59.0 -6.07586001075 0.00271939959245 61 60.0 -6.07748320034 0.000532601003776 62 61.0 -6.07693707962 -0.00161859899905 63 62.0 -6.07425910291 -0.00373049957158 64 63.0 -6.06949039207 -0.00579946791801 65 64.0 -6.06267566421 -0.00782194767468 66 65.0 -6.05386315117 -0.00979446715893 67 66.0 -6.04310451074 -0.0117136474624 68 67.0 -6.03045472992 -0.0135762103679 69 68.0 -6.01597202036 -0.0153789860691 70 69.0 -5.99971770618 -0.0171189206741 71 70.0 -5.98175610439 -0.0187930834719 72 71.0 -5.9621543982 -0.0203986739443 73 72.0 -5.9409825034 -0.0219330285036 74 73.0 -5.91831292823 -0.0233936269399 75 74.0 -5.89422062685 -0.0247780985587 76 75.0 -5.86878284696 -0.0260842279959 77 76.0 -5.84207897162 -0.0273099606906 78 77.0 -5.81419035593 -0.0284534080045 79 78.0 -5.78520015867 -0.0295128519729 80 79.0 -5.7551931694 -0.0304867496727 81 80.0 -5.72425563141 -0.0313737371989 82 81.0 -5.6924750609 -0.0321726332348 83 82.0 -5.65994006273 -0.0328824422092 84 83.0 -5.62674014332 -0.0335023570292 85 84.0 -5.59296552097 -0.0340317613814 86 85.0 -5.55870693409 -0.0344702315961 87 86.0 -5.52405544786 -0.0348175380654 88 87.0 -5.48910225957 -0.0350736462148 89 88.0 -5.45393850338 -0.0352387170203 90 89.0 -5.41865505462 -0.0353131070729 91 90.0 -5.38334233438 -0.0352973681855 92 91.0 -5.34809011465 -0.0351922465446 93 92.0 -5.31298732458 -0.0349986814067 94 93.0 -5.27812185824 -0.034717803342 95 94.0 -5.24358038438 -0.0343509320285 96 95.0 -5.2094481586 -0.0338995736008 97 96.0 -5.17580883839 -0.0333654175598 98 97.0 -5.14274430152 -0.0327503332496 99 98.0 -5.11033446814 -0.0320563659092 100 99.0 -5.07865712698 -0.0312857323082 101 100.0 -5.04778776623 -0.0304408159764 102 101.0 -5.01779940929 -0.0295241620384 103 102.0 -4.98876245596 -0.0285384716647 104 103.0 -4.96074452928 -0.0274865961525 105 104.0 -4.93381032851 -0.0263715306507 106 105.0 -4.90802148862 -0.0251964075427 107 106.0 -4.88343644644 -0.0239644895038 108 107.0 -4.86011031397 -0.0226791622487 109 108.0 -4.83809475914 -0.0213439269874 110 109.0 -4.81743789414 -0.0199623926068 111 110.0 -4.79818417182 -0.0185382675969 112 111.0 -4.78037429015 -0.0170753517415 113 112.0 -4.76404510526 -0.0155775275918 114 113.0 -4.74922955293 -0.0140487517461 115 114.0 -4.73595657904 -0.0124930459538 116 115.0 -4.7242510789 -0.0109144880672 117 116.0 -4.71413384576 -0.00931720286182 118 117.0 -4.70562152846 -0.00770535274772 119 118.0 -4.69872659855 -0.00608312839491 120 119.0 -4.69345732669 -0.00445473929448 121 120.0 -4.6898177686 -0.00282440427898 122 121.0 -4.68780776044 -0.00119634202478 123 122.0 -4.68742292374 0.000425238440527 124 123.0 -4.68865467977 0.0020361472029 125 124.0 -4.69149027336 0.00363222287571 126 125.0 -4.69591280613 0.00520934194008 127 126.0 -4.70190127895 0.0067634279891 128 127.0 -4.70943064365 0.00829046085365 129 128.0 -4.71847186379 0.00978648558781 130 129.0 -4.72899198423 0.0112476212922 131 130.0 -4.74095420961 0.0126700697544 132 131.0 -4.7543179912 0.0140501238848 133 132.0 -4.76903912216 0.0153841759291 134 133.0 -4.78506984093 0.0166687254364 135 134.0 -4.80235894235 0.0179003869651 136 135.0 -4.82085189642 0.0190758975074 137 136.0 -4.84049097437 0.0201921236154 138 137.0 -4.86121538156 0.0212460682116 139 138.0 -4.88296139722 0.0222348770682 140 139.0 -4.90566252032 0.0231558449399 141 140.0 -4.9292496215 0.0240064213355 142 141.0 -4.95365110055 0.0247842159162 143 142.0 -4.97879304911 0.0254870035063 144 143.0 -5.00459941816 0.0261127287073 145 144.0 -5.03099218995 0.0266595101027 146 145.0 -5.05789155387 0.0271256440463 147 146.0 -5.08521608601 0.0275096080241 148 147.0 -5.11288293171 0.0278100635833 149 148.0 -5.14080799097 0.0280258588231 150 149.0 -5.16890610603 0.0281560304409 151 150.0 -5.19709125082 0.0281998053314 152 151.0 -5.22527672173 0.0281566017347 153 152.0 -5.25337532941 0.0280260299338 154 153.0 -5.28129959092 0.0278078924984 155 154.0 -5.30896192196 0.0275021840788 156 155.0 -5.33627482866 0.0271090907491 157 156.0 -5.36315109852 0.0266289889046 158 157.0 -5.38950398994 0.026062443717 159 158.0 -5.41524742011 0.0254102071518 160 159.0 -5.44029615055 0.0246732155563 161 160.0 -5.46456597019 0.0238525868232 162 161.0 -5.48797387528 0.0229496171403 163 162.0 -5.51043824587 0.0219657773349 164 163.0 -5.53187901853 0.0209027088232 165 164.0 -5.55221785468 0.0197622191769 166 165.0 -5.57137830441 0.0185462773191 167 166.0 -5.58928596528 0.0172570083629 168 167.0 -5.60586863576 0.0158966881068 169 168.0 -5.62105646307 0.0144677372016 170 169.0 -5.63478208493 0.0129727150063 171 170.0 -5.64698076513 0.0114143131467 172 171.0 -5.65759052241 0.00979534879707 173 172.0 -5.66655225257 0.00811875770075 174 173.0 -5.67380984344 0.00638758694863 175 174.0 -5.67931028251 0.00460498753534 176 175.0 -5.68300375706 0.00277420671195 177 176.0 -5.68484374646 0.000898580155594 178 177.0 -5.68478710669 -0.00101847602368 179 178.0 -5.68279414663 -0.00297347341791 180 179.0 -5.67882869631 -0.00496285957718 181 180.0 -5.67285816674 -0.00698302636509 182 181.0 -5.6648536014 -0.00903031839234 183 182.0 -5.65478971926 -0.0111010415069 184 183.0 -5.64264494925 -0.0131914713189 185 184.0 -5.62840145627 -0.0152978617389 186 185.0 -5.6120451586 -0.017416453508 187 186.0 -5.59356573683 -0.0195434826976 188 187.0 -5.57295663425 -0.0216751891584 189 188.0 -5.55021504898 -0.0238078248974 190 189.0 -5.52534191754 -0.0259376623617 191 190.0 -5.4983418904 -0.0280610026087 192 191.0 -5.46922329932 -0.0301741833429 193 192.0 -5.43799811672 -0.0322735868002 194 193.0 -5.40468190731 -0.0343556474589 195 194.0 -5.36929377207 -0.0364168595607 196 195.0 -5.33185628476 -0.0384537844225 197 196.0 -5.29239542138 -0.0404630575223 198 197.0 -5.25094048245 -0.0424413953416 199 198.0 -5.20752400881 -0.0443856019501 200 199.0 -5.16218169074 -0.0462925753151 201 200.0 -5.11495227114 -0.0481593133234 202 201.0 -5.06587744261 -0.0499829195012 203 202.0 -5.01500173918 -0.0517606084187 204 203.0 -4.96237242264 -0.0534897107689 205 204.0 -4.90803936404 -0.055167678109 206 205.0 -4.85205492059 -0.0567920872546 207 206.0 -4.79447380837 -0.0583606443179 208 207.0 -4.73535297113 -0.0598711883816 209 208.0 -4.6747514457 -0.0613216948024 210 209.0 -4.61273022413 -0.0627102781377 211 210.0 -4.54935211328 -0.0640351946902 212 211.0 -4.4846815919 -0.0652948446678 213 212.0 -4.41878466581 -0.0664877739558 214 213.0 -4.35172872155 -0.0676126754981 215 214.0 -4.28358237872 -0.0686683902899 216 215.0 -4.21441534165 -0.0696539079796 217 216.0 -4.14429825061 -0.070568367083 218 217.0 -4.07330253293 -0.0714110548116 219 218.0 -4.00150025463 -0.0721814065199 220 219.0 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243.0 -2.15170517837 -0.0690398886302 245 244.0 -2.0831041209 -0.0681549508121 246 245.0 -2.01540947892 -0.067227407119 247 246.0 -1.94866280684 -0.0662593633171 248 247.0 -1.88290354594 -0.0652529388105 249 248.0 -1.81816901389 -0.0642102603325 250 249.0 -1.7544944006 -0.0631334557138 251 250.0 -1.69191277013 -0.0620246477436 252 251.0 -1.6304550688 -0.0608859481423 253 252.0 -1.57015013921 -0.059719451663 254 253.0 -1.51102474011 -0.0585272303374 255 254.0 -1.45310357187 -0.0573113278834 256 255.0 -1.39640930762 -0.0560737542899 257 256.0 -1.34096262951 -0.054816480593 258 257.0 -1.28678227024 -0.0535414338587 259 258.0 -1.23388505944 -0.0522504923856 260 259.0 -1.18228597475 -0.0509454811405 261 260.0 -1.13199819729 -0.0496281674395 262 261.0 -1.08303317143 -0.0483002568854 263 262.0 -1.03540066834 -0.046963389572 264 263.0 -0.989108853377 -0.0456191365664 265 264.0 -0.944164356669 -0.0442689966762 266 265.0 -0.900572346917 -0.0429143935113 267 266.0 -0.858336607922 -0.0415566728462 268 267.0 -0.817459617608 -0.0401971002897 269 268.0 -0.777942629232 -0.0388368592669 270 269.0 -0.739785754436 -0.0374770493178 271 270.0 -0.702988047855 -0.0361186847156 272 271.0 -0.667547592939 -0.0347626934072 273 272.0 -0.633461588675 -0.0334099162773 274 273.0 -0.600726436882 -0.0320611067354 275 274.0 -0.569337829756 -0.0307169306269 276 275.0 -0.539290837348 -0.0293779664649 277 276.0 -0.510579994645 -0.0280447059807 278 277.0 -0.483199387947 -0.0267175549897 279 278.0 -0.457142740217 -0.0253968345674 280 279.0 -0.432403495111 -0.0240827825309 281 280.0 -0.408974899365 -0.0227755552188 282 281.0 -0.386850083265 -0.0214752295619 283 282.0 -0.366022138902 -0.020181805438 284 283.0 -0.346484195932 -0.0188952082997 285 284.0 -0.328229494574 -0.0176152920667 286 285.0 -0.311251455597 -0.0163418422722 287 286.0 -0.295543747024 -0.0150745794496 288 287.0 -0.28110034735 -0.0138131627512 289 288.0 -0.267915605017 -0.0125571937823 290 289.0 -0.255984293962 -0.011306220639 291 290.0 -0.245301665026 -0.0100597421363 292 291.0 -0.235863493049 -0.00881721220956 293 292.0 -0.22766611948 -0.00757804447631 294 293.0 -0.220706490355 -0.00634161694135 295 294.0 -0.214982189503 -0.00510727682957 296 295.0 -0.210491466861 -0.00387434552992 297 296.0 -0.207233261801 -0.00264212363344 298 297.0 -0.205207221373 -0.00140989604849 299 298.0 -0.204413713408 -0.00017693717569 300 299.0 -0.204853834414 0.0010574838751 301 300.0 -0.206529412255 0.00229409804323 302 301.0 -0.209443003569 0.00353363106913 303 302.0 -0.213597885954 0.00477679825726 304 303.0 -0.218998044922 0.00602429926791 305 304.0 -0.22564815567 0.00727681295572 306 305.0 -0.23355355972 0.00853499227222 307 306.0 -0.2427202365 0.00979945924997 308 307.0 -0.253154769958 0.0110708000854 309 308.0 -0.264864310313 0.0123495603372 310 309.0 -0.277856531075 0.0136362402565 311 310.0 -0.292139581459 0.0149312902659 312 311.0 -0.307722034364 0.0162351066015 313 312.0 -0.324612830087 0.0175480271349 314 313.0 -0.342821215943 0.0188703273888 315 314.0 -0.362356682012 0.0202022167596 316 315.0 -0.383228893218 0.0215438349636 317 316.0 -0.405447617967 0.0228952487148 318 317.0 -0.429022653586 0.0242564486517 319 318.0 -0.45396374882 0.0256273465206 320 319.0 -0.480280523637 0.0270077726275 321 320.0 -0.507982386639 0.0283974735696 322 321.0 -0.537078450328 0.029796110253 323 322.0 -0.567577444555 0.0312032562068 324 323.0 -0.59948762842 0.0326183962009 325 324.0 -0.632816700956 0.0340409251716 326 325.0 -0.667571710883 0.0354701474639 327 326.0 -0.703758965776 0.0369052763923 328 327.0 -0.741383940946 0.038345434125 329 328.0 -0.780451188376 0.0397896518935 330 329.0 -0.820964246018 0.0412368705304 331 330.0 -0.862925547807 0.042685941334 332 331.0 -0.906336334692 0.0441356272615 333 332.0 -0.951196567028 0.045584604448 334 333.0 -0.997504838648 0.0470314640498 335 334.0 -1.04525829294 0.048474714408 336 335.0 -1.09445254125 0.0499127835288 337 336.0 -1.1450815839 0.0513440218749 338 337.0 -1.1971377342 0.0527667054614 339 338.0 -1.25061154564 0.0541790392498 340 339.0 -1.30549174267 0.0555791608316 341 340.0 -1.36176515529 0.0569651443923 342 341.0 -1.41941665773 0.0583350049463 343 342.0 -1.47842911151 0.0596867028317 344 343.0 -1.53878331313 0.061018148454 345 344.0 -1.60045794659 0.0623272072653 346 345.0 -1.66342954101 0.0636117049668 347 346.0 -1.72767243359 0.0648694329207 348 347.0 -1.79315873807 0.0660981537565 349 348.0 -1.85985831882 0.0672956071568 350 349.0 -1.92773877092 0.0684595158069 351 350.0 -1.99676540616 0.0695875914917 352 351.0 -2.06690124527 0.0706775413231 353 352.0 -2.13810701636 0.0717270740805 354 353.0 -2.21034115987 0.0727339066469 355 354.0 -2.28355983986 0.0736957705223 356 355.0 -2.35771696194 0.0746104183955 357 356.0 -2.43276419776 0.0754756307561 358 357.0 -2.50865101613 0.0762892225281 359 358.0 -2.58532472075 0.0770490497051 360 359.0 -2.66273049463 0.0777530159679 # Table of the potential and its negative derivative for frustrated beta sheet # (Note: Derivatives are in units of energy/radians, not energy/degrees.) # ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 FRUSTRATED_BETA N 360 DEGREES 1 0.0 -2.55809068762 0.0731724739818 2 1.0 -2.63154144494 0.0737195744566 3 2.0 -2.70551060968 0.0742089966437 4 3.0 -2.77993963883 0.074639023134 5 4.0 -2.85476830901 0.0750080115297 6 5.0 -2.92993479441 0.0753144003899 7 6.0 -3.00537575069 0.0755567150326 8 7.0 -3.08102640456 0.0757335731758 9 8.0 -3.15682064892 0.0758436903983 10 9.0 -3.23269114341 0.075885885404 11 10.0 -3.30856942003 0.0758590850738 12 11.0 -3.38438599377 0.0757623292865 13 12.0 -3.46007047791 0.0755947754951 14 13.0 -3.53555170381 0.0753557030426 15 14.0 -3.61075784476 0.0750445172025 16 15.0 -3.68561654392 0.0746607529305 17 16.0 -3.76005504566 0.0742040783151 18 17.0 -3.83400033034 0.0736742977129 19 18.0 -3.907379252 0.0730713545594 20 19.0 -3.98011867868 0.0723953338429 21 20.0 -4.0521456351 0.0716464642332 22 21.0 -4.12338744726 0.0708251198546 23 22.0 -4.19377188857 0.0699318216967 24 23.0 -4.26322732737 0.0689672386556 25 24.0 -4.33168287509 0.0679321881993 26 25.0 -4.39906853508 0.0668276366524 27 26.0 -4.46531535141 0.0656546990963 28 27.0 -4.53035555742 0.0644146388823 29 28.0 -4.59412272358 0.0631088667546 30 29.0 -4.65655190431 0.061738939584 31 30.0 -4.71757978327 0.0603065587109 32 31.0 -4.77714481686 0.0588135679005 33 32.0 -4.83518737548 0.057261950911 34 33.0 -4.89164988211 0.0556538286799 35 34.0 -4.94647694795 0.0539914561312 36 35.0 -4.99961550465 0.0522772186102 37 36.0 -5.05101493277 0.0505136279528 38 37.0 -5.10062718621 0.048703318195 39 38.0 -5.14840691207 0.0468490409338 40 39.0 -5.19431156578 0.0449536603471 41 40.0 -5.23830152101 0.0430201478838 42 41.0 -5.28034017422 0.0410515766363 43 42.0 -5.3203940433 0.0390511154063 44 43.0 -5.35843286021 0.0370220224793 45 44.0 -5.39442965726 0.0349676391193 46 45.0 -5.4283608467 0.0328913828015 47 46.0 -5.46020629342 0.0307967401964 48 47.0 -5.48994938059 0.028687259923 49 48.0 -5.51757706789 0.0265665450883 50 49.0 -5.54307994213 0.0244382456298 51 50.0 -5.56645226024 0.0223060504811 52 51.0 -5.58769198425 0.0201736795783 53 52.0 -5.60680080825 0.0180448757265 54 53.0 -5.62378417713 0.0159233963481 55 54.0 -5.63865129702 0.0138130051308 56 55.0 -5.6514151374 0.0117174635982 57 56.0 -5.66209242462 0.00964052262251 58 57.0 -5.67070362704 0.00758591390103 59 58.0 -5.67727293157 0.00555734141841 60 59.0 -5.6818282117 0.00355847291538 61 60.0 -5.68440098698 0.00159293138608 62 61.0 -5.68502637408 -0.000335713374531 63 62.0 -5.68374302934 -0.00222395315148 64 63.0 -5.68059308309 -0.0040683495974 65 64.0 -5.67562206565 -0.00586554240548 66 65.0 -5.66887882528 -0.00761225734683 67 66.0 -5.66041543813 -0.00930531415106 68 67.0 -5.65028711044 -0.0109416342099 69 68.0 -5.63855207307 -0.0125182480831 70 69.0 -5.6252714687 -0.0140323027883 71 70.0 -5.61050923182 -0.0154810688529 72 71.0 -5.59433196178 -0.0168619471125 73 72.0 -5.57680878923 -0.0181724752358 74 73.0 -5.5580112361 -0.019410333958 75 74.0 -5.53801306959 -0.0205733530082 76 75.0 -5.51689015031 -0.0216595167121 77 76.0 -5.49472027505 -0.0226669692568 78 77.0 -5.47158301441 -0.0235940196022 79 78.0 -5.44755954575 -0.0244391460249 80 79.0 -5.42273248172 -0.0252010002837 81 80.0 -5.3971856949 -0.0258784113929 82 81.0 -5.37100413881 -0.0264703889936 83 82.0 -5.34427366574 -0.0269761263135 84 83.0 -5.31708084192 -0.0273950027051 85 84.0 -5.28951276022 -0.0277265857564 86 85.0 -5.26165685114 -0.0279706329651 87 86.0 -5.23360069216 -0.0281270929735 88 87.0 -5.20543181621 -0.0281961063563 89 88.0 -5.17723751951 -0.0281780059613 90 89.0 -5.14910466934 -0.0280733167983 91 90.0 -5.12111951208 -0.0278827554757 92 91.0 -5.09336748214 -0.0276072291861 93 92.0 -5.06593301201 -0.0272478342399 94 93.0 -5.0388993441 -0.026805854151 95 94.0 -5.01234834466 -0.0262827572773 96 95.0 -4.98636032033 -0.0256801940208 97 96.0 -4.96101383762 -0.0249999935924 98 97.0 -4.93638554598 -0.0242441603499 99 98.0 -4.91255000457 -0.0234148697145 100 99.0 -4.88957951348 -0.0225144636776 101 100.0 -4.86754394953 -0.0215454459053 102 101.0 -4.84651060724 -0.0205104764546 103 102.0 -4.8265440452 -0.01941236611 104 103.0 -4.80770593836 -0.0182540703564 105 104.0 -4.79005493648 -0.0170386830008 106 105.0 -4.77364652914 -0.0157694294583 107 106.0 -4.7585329176 -0.0144496597171 108 107.0 -4.74476289391 -0.0130828410011 109 108.0 -4.73238172744 -0.0116725501446 110 109.0 -4.72143105919 -0.0102224657007 111 110.0 -4.71194880414 -0.00873635979846 112 111.0 -4.70396906182 -0.0072180897712 113 112.0 -4.69752203541 -0.00567158957449 114 113.0 -4.69263395945 -0.00410086101469 115 114.0 -4.68932703648 -0.00250996480925 116 115.0 -4.68761938265 -0.000903011500147 117 116.0 -4.68752498248 0.00071584775762 118 117.0 -4.68905365291 0.00234243051027 119 118.0 -4.69221101668 0.00397253239976 120 119.0 -4.69699848518 0.00560193661579 121 120.0 -4.70341325069 0.00722642338265 122 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-5.30264619353 0.0349246410472 147 146.0 -5.33768789051 0.0351441578585 148 147.0 -5.37290513082 0.0352755457383 149 148.0 -5.40820927152 0.0353178086401 150 149.0 -5.4435107698 0.0352701431151 151 150.0 -5.4787193763 0.0351319397498 152 151.0 -5.51374432971 0.0349027841491 153 152.0 -5.54849455206 0.0345824574643 154 153.0 -5.58287884436 0.0341709364636 155 154.0 -5.61680608206 0.0336683931487 156 155.0 -5.65018540988 0.0330751939177 157 156.0 -5.68292643563 0.0323918982779 158 157.0 -5.71493942249 0.0316192571138 159 158.0 -5.74613547931 0.0307582105139 160 159.0 -5.77642674856 0.029809885165 161 160.0 -5.80572659147 0.0287755913197 162 161.0 -5.83394976986 0.0276568193473 163 162.0 -5.86101262442 0.0264552358763 164 163.0 -5.8868332488 0.025172679541 165 164.0 -5.91133165941 0.0238111563427 166 165.0 -5.93442996024 0.0223728346376 167 166.0 -5.95605250261 0.0208600397671 168 167.0 -5.97612603931 0.0192752483425 169 168.0 -5.99457987285 0.0176210822011 170 169.0 -6.01134599757 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0.072569481568 run.in.min000066400000000000000000000011051505070741300370460ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin# -- Init section -- include system.in.init # -- Atom definition section -- read_data system.data # -- Settings Section -- include system.in.settings # Optional: Make sure the pairwise energies look reasonable: pair_write 1 4 1001 r 0.00000000001 5.05 test_chap-B.dat C-B 0 0 pair_write 2 4 1001 r 0.00000000001 5.05 test_chap-L.dat C-L 0 0 pair_write 3 4 1001 r 0.00000000001 5.05 test_chap-N.dat C-N 0 0 # -- Run section -- dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz minimize 1.0e-5 1.0e-7 500 2000 write_data system_after_min.data run.in.nvt000066400000000000000000000025311505070741300370760ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+chaperonin# -- Init Section -- include system.in.init # -- Atom Definition Section -- # I you want to be careful, you can minimize the system first. # (Try using "run.in.min" and uncomment the line below.) # read_data system_after_min.data read_data system.data # -- Settings Section -- include system.in.settings # -- Run Section -- timestep 0.025 dump 1 all custom 50000 traj_nvt.lammpstrj id mol type x y z ix iy iz # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # Keep the chaperonin fixed. Only let the protein move. fix fxlan proteins langevin 0.25 0.25 1.0 48279 fix fxnve proteins nve # Notes: # The temperature is in reduced units and is set to 0.25 # which is the folding temperature for the frustrated protein # The inverse-damping-rate "damp" (which has units of time) is set to 1.0, # as it was in the paper. (Hopefully folding times should be similar.) # (See http://lammps.sandia.gov/doc/fix_langevin.html) thermo_style custom step temp pe etotal press vol epair ebond eangle edihed thermo_modify norm no #(report total energy not energy / num_atoms) thermo 50000 #(time interval for printing out "thermo" data) #restart 100000000 restart_nvt run 1000000000 write_data system_after_nvt.data frustrated+minichaperone/000077500000000000000000000000001505070741300356265ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperoneREADME.txt000066400000000000000000000026441505070741300373320ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone# This directory demonstrates how to run a long simulation of # the "frustrated" coarse-grained protein in the presence of one # or more coarse-graine small ("mini") chaperones (R=3, h=0.6) as described in: # # AI Jewett and J-E Shea, J. Mol. Biol, Vol 363(5), (2006) # and earlier in: # AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # # Because this process takes a long time (even with the help of the chaperone) # I save the data relatively infrequently. # # Note: In the 2006 paper, only one protein and one chaperone was simulated. # In this example, 8 proteins and 8 chaperones were simulated. # # Note: In this case, the chaperones appear to catalyze aggregation. # This is due to an artifact in the protein model. That model # was not designed to study aggregation. However the simulation # is suitable for making pretty pictures (to show off moltemplate). # # -------- REQUIREMENTS: --------- # 1) These examples require additional features and bug fixes for LAMMPS. # be sure to download and copy the "additional_lammps_code" from # http://moltemplate.org (upper-left corner menu) # 2) Unpack it # 3) copy the .cpp and .h files to the src folding of your lammps installation. # 4) Compile LAMMPS. ------------- Instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. step 1) README_setup.sh step2) README_run.sh README_run.sh000077500000000000000000000016141505070741300400100ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone# You would probably run lammps this way: # # lmp_ubuntu -i run.in.nvt # The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer # to the input scripts & data files you created earlier when you ran moltemplate # system.in.init, system.in.settings, system.data # ----------------------------------- LAMMPS_COMMAND="lmp_mpi" # Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps # (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...). Change if necessary. # Run lammps using the following 3 commands: "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) "$LAMMPS_COMMAND" -i run.in.nvt # production run # Alternately, if you have MPI installed, try something like this: #NUMPROCS=4 #mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) #mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run README_setup.sh000077500000000000000000000013151505070741300403420ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh -overlay-dihedrals system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ cp -r table*.dat ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055311505070741300414230ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) images/000077500000000000000000000000001505070741300370735ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperoneprotein2x2x2+minichaperones2x2x2_t=0tau_LR.jpg000066400000000000000000000746721505070741300475200ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/imagesJFIFHHC     C e"  ^ !1A "Qa2q#BR$3%&4CrDSTbcds'(58etvP  !12AQaq"34rRbc#Bs$%6Cd&5DST ?ښ" """ ".nӖ:ootu (q NJ1WlTy={}]SAg{$0fp~Ŗ0$WIuSjԺ=uIUL؞h{V4wI{`BO"%Yz;}[2Lm4a>oYWj]T:)-P*#~pU3={6fӻ,qM+WZ:bț>&iJI3I]IW?'\|㛓.dYxx腶"ަ&ꮍ6٭Q[SC]<1SL}D8@ve^eYKPn1 WEizA/KvX%nz_-?-Y ˼ l\y; ~Mm63j%L."ILก_'OF1xZ=WүuDM~=Оm,T2ٛ;@C{Kหk*瓽.hDX°" """ """ """ ""m/dTxO`s-T҆:g\G++lMN![!/Ûk{Úr49!m&UYsGKQQQ)I=q%'I@Z-KԞײJۅlOi-.a#^"aHʄm7RҤ%\ck .Fm={6Ye XpA-ªgs8d/1А`c9PrnfF>kۡ=>!v~g( ŧuUZ`XSIP> HkdL>n~%aTKHϫَ2K~Jޠ(-;?IQ=jopIah<]&K[U[%`g-C+ pCddL )c4R{ Gp]l[U_hkjqP;);C*[mԶ{u-J*(Y5<, d1cZ8 rV#H3i_W}I7neȻar5N +""×" -M{[˿Kdh8*ϯ|V=Ѳ_C^ک$z >?%ʒ2fE[߭kLװG>#;8#y?k8̔oUy".TN""=Ե7kmw\lZ_x$'9y@8ϖFr/aNhQ4[vܒMmd9掞'K4Ҹ5.s$K=Ͼ۝D]%`>:fG$J=xna۞R9V'0c-WJw_/+ԭO3=wM4pF唡, 8/fZvx䊊v6{-xa%>H ?D1(|s*+^։ ;Dm k᠐ *[@S5%{Ŵ6j* ^g]:s5+K ة[eߎ4ӛ&Ӷ^{KfS8pZ\hǦ^N~ȹjJWroR|$ c[օ,],0Tr}G6a 7~^K$D@DDkSK.]zn=84G/[+Z4N?ob| i gL;я7->&8O䶈m䐳2q>A>U_/+i*O JL]{B".FO""ϳ64,cۋFn}ZMM @.U3/.$ފgeil;QÚ<掓DPZM{M]>{k?J[693 $>|9u.OuokgTPԆOipC9R".SUbb;*.ok놺=U5nYeplvArw;}P& 94RH=i 8>`rg BN2VhR" "V餩jx[$<12O.n&.VRs"RC]OSEQX׏#DDD@DDD@DDD@1ufݽha 'T`pda 588sAoN: ŸOkjg:g>K5&bN#=2{HAk_LX^FM/> j$EU.?G !>jn_p{=B_Ki{c?,s]۟,qX5q^jVrޭ}{՛p.xͭ2v?u~ߊl(j[\]D.[h7 {9= 5[U;aej4bnpd 1m.=2_{ԕ4¹Uފ2Au=0p wH@s8hT{En6N좧 |k#I$*^{ntfK^" $tٕW.v_cڊ4D@@2q4>0cQ^8hydS]qL/IiM Ghaq&43ǚRMnYX""""" [ء8D@퉏4;Q&G-ݸxݕūgq-GMG6=]W.[۸oKFSƤvŊEأ[ @>:B?v88YXZZx8IoM4c/FJJ酂KN0ۨS.30yރdsޱMBg-+I1;Igy?C>J9wFTU#Ű<gyY.]5D5 TMһr6,68ݽku۪jnWy)c;(#? =gۿER2: sUD "Zt׻]+geE<9F5ArD@DDD@DDD@DDD@DD#z=]G&kE76Y 9ϦV 6T YԒr2OCB>y]Rѻr5]+0^."}ld>$'3<+ hKY<:%/Blb,|>^""" ]~VfV\Ǘ͔آׇ f}8YKG>`ԆteP>\8S{>+oKh q!ǟㅵI~eo " *I-v(j$k6V?N!i#<TǡM8eX\pJ|E"-DDD@nNZ'pBUEQdLq|w抱>o.h{24{21Ib0<-y[; T)R[=_fWR-:QFy&jmSY/Q :IYC0A $s3iu#! 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xyKk#ZL6dfw$e&ayiɬ)(ҧggg}m$i ?MiڰW:v|eYgGVS@5 QuloR` "w+O\+T5:)("t#(29ǀ$˨r:5ַVvF.ݨ}Qks~UﶜvEIpt]E\}5US~wHqU{^\t))1W;%tiM9byHiSݫ{ؾK>u5S884l=Aub9N._Kj-1T; &j5~viIPmVZ[ceWIgAGGI x#kZ8@X6фq: 6[+xDX°" """ """ """ ""pL.8p # Em;g7|o\x '8ڏp.9?Zw'w [7i=ı>ϮckpN9O@N8 zZF yq_DK0LP//̡UDE""m5Cdϲe'Yq9-i>J'>wAY.q=z ofbqh?(Lݢٓǖv?r'TXhJܜƴ3"qP ,9#Z\״I1zŶ)wIä5wwI8_D]hh%VVNi>*QnK#A .XzJmORM1Iz8`C#=cC 4 3gts>WAvՍhcCXh˘gq8om,"xM,jjc}԰p`/c@ww28ԈJ')KI-z[5-J En͏2FXAsG~lh j:Xh))K)c!H~..u?h喖Yu}~T5ԓf䞂GnI 8q5](y-)d'w+jwN,+w\6UU6 ϕ8 hO[Dž٫?ڭb#VWI18u,@@F k^4J*tm;7*FL' 䬅w Yine77|4q[ sؖ]PY,@}WgXzOBjw[5Ji뀒9r*c =\iotв\X!1 va.Kya8ʁx.쾭;}uR>x3p~+弢(ѝGStVw'mM #c۴զק詭(zZhqߐh?K}uZK tR VDo/#˘rK5BMW%rA*82ҍ _U*GLvJZo:V" T?auZњ{pm5K F)қHC駰""""" """ """ """ "" wE;o{E&s8.Y[`OW\\֚#KRm==tq78=[}9f_`Vާ<?ETW?O . a粒/4D_7" >K6گihy5P`{ =@{0. x7ڮJ[d_g^d=}+'g8p899ƻ~m~h{`yoTq\e^Sa΍L$JZ}]Bc*C% Zi$ǕEjqoA#@=v9*>f@>Sp-GJ$$}Y"2RWL""zDDD@DDD@DDD@DDAQ{H-% oViK$]J ڮIqZ_V_۟+CW'ʎ} mHƟg oi{ Z@HTkL8eQ~>+ԴD_5" """ """ ""Cm%UZ|S2xGcFGzhRtf55s2kpܴ}>[up 100>yr/ kJMdz@0G?-p8%C()S]˲H,-6OQ~[kIWIl?qH6Į#CXZ%AhjJ<6z^͠.[~AEre5d 7ZAYqm>eT֫eVT=~`} k3$/9?S 7MqqTdtqԸfEv6A5]8ZmwhoR_ dfq=WPۼJ=A $2Lpzd=23r-9x2ѩmϹJ:EmUxڽ0çe -|4[eL ~[UXR-M?Y"3B*""" """ """ 1~H/_g9Ucm(p%u|nș#_X]=-.T_^0S-ר სҽ\Lnu.,h&STp #v@' #>~SN?vU0uWKJ"/ DDD@DDD@DDD@DDD@_oKKt2AQ"=`Λ_hu.L 3~%е煯y{nuGEXqQ v2v~EG:3|opeU Ϊx\F@|sѹ w]]S8∾_o\Gdajŭh""moltemplate_files/000077500000000000000000000000001505070741300413335ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone1beadFrustrated.lt000066400000000000000000000225501505070741300447200ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files# This file defines the "frustrated" coarse-grained protein model used in: # AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # (http://www.pnas.org/content/101/36/13192) 1beadFrustrated { # There are 3 atom types (referred to above as B, L, and N) # Define their masses: write_once("Data Masses") { @atom:B 1.0 @atom:L 1.0 @atom:N 1.0 } # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol @atom:L 0.0 -0.92636654 -1.8409904 -2.1482679 $atom:a2 $mol @atom:B 0.0 -0.57313354 -1.0670787 -1.6182341 $atom:a3 $mol @atom:L 0.0 -0.85707399 -1.2358703 -0.69350966 $atom:a4 $mol @atom:B 0.0 -0.44231274 -0.4584993 -0.23418709 $atom:a5 $mol @atom:L 0.0 -0.75081182 -0.62868078 0.69786737 $atom:a6 $mol @atom:B 0.0 -0.36201977 0.11619615 1.2249098 $atom:a7 $mol @atom:N 0.0 -0.63708237 -0.15973084 2.1723919 $atom:a8 $mol @atom:N 0.0 0.20516047 0.10417157 2.624901 $atom:a9 $mol @atom:B 0.0 0.57223743 0.44728103 1.7695617 $atom:a10 $mol @atom:L 0.0 0.77646279 -0.40630393 1.3168043 $atom:a11 $mol @atom:B 0.0 0.45475664 -0.2077937 0.40045721 $atom:a12 $mol @atom:L 0.0 0.72712495 -1.0397637 -0.087614951 $atom:a13 $mol @atom:B 0.0 0.36971183 -0.85840501 -0.9933019 $atom:a14 $mol @atom:L 0.0 0.74784336 -1.5700415 -1.5859217 $atom:a15 $mol @atom:N 0.0 0.43423905 -1.2758917 -2.4853429 $atom:a16 $mol @atom:N 0.0 0.70583191 -0.30726921 -2.4987711 $atom:a17 $mol @atom:N 0.0 -0.091688915 0.23323014 -2.2051358 $atom:a18 $mol @atom:B 0.0 -0.34243283 -0.035822049 -1.2644719 $atom:a19 $mol @atom:B 0.0 0.41961247 0.18475451 -0.65971014 $atom:a20 $mol @atom:L 0.0 0.51968465 1.1546791 -0.77877053 $atom:a21 $mol @atom:L 0.0 -0.40827985 1.2765273 -0.52550748 $atom:a22 $mol @atom:B 0.0 -0.368141 0.58090904 0.19152224 $atom:a23 $mol @atom:B 0.0 0.40327249 0.86101769 0.7336255 $atom:a24 $mol @atom:L 0.0 0.22707289 1.8326235 0.89673346 $atom:a25 $mol @atom:L 0.0 -0.66500182 1.7285809 1.2783166 $atom:a26 $mol @atom:B 0.0 -0.39205603 1.0475436 1.9328097 $atom:a27 $mol @atom:L 0.0 0.25339027 1.5246265 2.5388463 } # bond-ID bond-Type atom-ID atom-ID write('Data Bonds') { $bond:b1 @bond:backbone $atom:a1 $atom:a2 $bond:b2 @bond:backbone $atom:a2 $atom:a3 $bond:b3 @bond:backbone $atom:a3 $atom:a4 $bond:b4 @bond:backbone $atom:a4 $atom:a5 $bond:b5 @bond:backbone $atom:a5 $atom:a6 $bond:b6 @bond:backbone $atom:a6 $atom:a7 $bond:b7 @bond:backbone $atom:a7 $atom:a8 $bond:b8 @bond:backbone $atom:a8 $atom:a9 $bond:b9 @bond:backbone $atom:a9 $atom:a10 $bond:b10 @bond:backbone $atom:a10 $atom:a11 $bond:b11 @bond:backbone $atom:a11 $atom:a12 $bond:b12 @bond:backbone $atom:a12 $atom:a13 $bond:b13 @bond:backbone $atom:a13 $atom:a14 $bond:b14 @bond:backbone $atom:a14 $atom:a15 $bond:b15 @bond:backbone $atom:a15 $atom:a16 $bond:b16 @bond:backbone $atom:a16 $atom:a17 $bond:b17 @bond:backbone $atom:a17 $atom:a18 $bond:b18 @bond:backbone $atom:a18 $atom:a19 $bond:b19 @bond:backbone $atom:a19 $atom:a20 $bond:b20 @bond:backbone $atom:a20 $atom:a21 $bond:b21 @bond:backbone $atom:a21 $atom:a22 $bond:b22 @bond:backbone $atom:a22 $atom:a23 $bond:b23 @bond:backbone $atom:a23 $atom:a24 $bond:b24 @bond:backbone $atom:a24 $atom:a25 $bond:b25 @bond:backbone $atom:a25 $atom:a26 $bond:b26 @bond:backbone $atom:a26 $atom:a27 } # (3-body) Angles are specified below # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. # (These interactions are not determined by atom type.) # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID write('Data Dihedrals') { $dihedral:d1 @dihedral:beta $atom:a1 $atom:a2 $atom:a3 $atom:a4 $dihedral:d2 @dihedral:beta $atom:a2 $atom:a3 $atom:a4 $atom:a5 $dihedral:d3 @dihedral:beta $atom:a3 $atom:a4 $atom:a5 $atom:a6 $dihedral:d4 @dihedral:beta $atom:a4 $atom:a5 $atom:a6 $atom:a7 # Dihedral angle forces in the turn regions were switched off # (in this model) so just I comment them out (and \ the variable names). # \$dihedral:d5 \@dihedral:turn $atom:a5 $atom:a6 $atom:a7 $atom:a8 # \$dihedral:d6 \@dihedral:turn $atom:a6 $atom:a7 $atom:a8 $atom:a9 # \$dihedral:d7 \@dihedral:turn $atom:a7 $atom:a8 $atom:a9 $atom:a10 $dihedral:d8 @dihedral:beta $atom:a8 $atom:a9 $atom:a10 $atom:a11 $dihedral:d9 @dihedral:beta $atom:a9 $atom:a10 $atom:a11 $atom:a12 $dihedral:d10 @dihedral:beta $atom:a10 $atom:a11 $atom:a12 $atom:a13 $dihedral:d11 @dihedral:beta $atom:a11 $atom:a12 $atom:a13 $atom:a14 $dihedral:d12 @dihedral:beta $atom:a12 $atom:a13 $atom:a14 $atom:a15 # Dihedral angle forces in the turn regions were switched off # (in this model) so just I comment them out (and \ the variable names). # \$dihedral:d13 \@dihedral:turn $atom:a13 $atom:a14 $atom:a15 $atom:a16 # \$dihedral:d14 \@dihedral:turn $atom:a14 $atom:a15 $atom:a16 $atom:a17 $dihedral:d15 @dihedral:alpha $atom:a15 $atom:a16 $atom:a17 $atom:a18 $dihedral:d16 @dihedral:alpha $atom:a16 $atom:a17 $atom:a18 $atom:a19 $dihedral:d17 @dihedral:alpha $atom:a17 $atom:a18 $atom:a19 $atom:a20 $dihedral:d18 @dihedral:alpha $atom:a18 $atom:a19 $atom:a20 $atom:a21 $dihedral:d19 @dihedral:alpha $atom:a19 $atom:a20 $atom:a21 $atom:a22 $dihedral:d20 @dihedral:alpha $atom:a20 $atom:a21 $atom:a22 $atom:a23 $dihedral:d21 @dihedral:alpha $atom:a21 $atom:a22 $atom:a23 $atom:a24 $dihedral:d22 @dihedral:alpha $atom:a22 $atom:a23 $atom:a24 $atom:a25 $dihedral:d23 @dihedral:alpha $atom:a23 $atom:a24 $atom:a25 $atom:a26 $dihedral:d24 @dihedral:alpha $atom:a24 $atom:a25 $atom:a26 $atom:a27 } # All consecutively bonded triplets of atoms same 3-body bond-angle # interaction parameters. Of coarse, we could specify them all explicitly # (as we did for the dihedrals above), but I wanted to show how to specify # angles by atom type instead. (You can do this for dihedrals & impropers # also.) # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type write_once('Data Angles By Type') { @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* } # (The "*" is a wildcard character. I use "*" to denote any atom-type or # bond-type which is defined within the current namespace: 1beadFrustrated) # 2-body (non-bonded) interactions: # # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) # # i j pairstylename eps sig K L # write_once("In Settings") { pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 } # 2-body (bonded) interactions: # # Ubond(r) = (k/2)*(r-0)^2 # # The corresponding command is: # # bond-Type bondstylename k r0 write_once("In Settings") { bond_coeff @bond:backbone harmonic 100.0 1.0 } # 3-body interactions in this example are listed by atomType and bondType # The atomIDs involved are determined automatically. The forumula used is: # # Uangle(theta) = (k/2)*(theta-theta0)^2 # (k in kcal/mol/rad^2, theta0 in degrees) # # angle-Type anglestylename k theta0 write_once("In Settings") { angle_coeff @angle:backbone harmonic 13.3333333333 105.0 } # We use tabular dihedral potentials to implement the dihedral forces. # (Actually there is a way to use Fourier series, using multiple charmm # style dihedral interactions, but it's slower and messier.) write_once("In Settings") { # style file keyword dihedral_coeff @dihedral:alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA dihedral_coeff @dihedral:beta table table_dihedral_frustrated.dat FRUSTRATED_BETA # No need to specify dihedral interactions in the turn regions. (none exist) } write_once("In Settings") { # Optional: define the atoms in the "proteins" group group proteins type @atom:B group proteins type @atom:L group proteins type @atom:N } # LAMMPS has many available force field styles (and atom styles). # Here, we pick the ones which work well for this molecular model: write_once("In Init") { # --- Default options for the "1BeadFrustrated" protein model --- # --- (These can be overridden later.) --- units lj atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid table spline 360 pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) } } # 1beadFrustrated 1beadFrustrated_variants.lt000066400000000000000000000103771505070741300466330ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_filesimport "1beadFrustrated.lt" # Alternate starting conformation (same molecule): 1beadMisfolded inherits 1beadFrustrated { # This molecule "inherits" all of its features from "1beadFrustrated". # Here we override the atomic positions with new coordinates: # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { $atom:a1 $mol @atom:L 0.0 -0.69801399 -0.22114168 -1.9464876 $atom:a2 $mol @atom:B 0.0 -0.40921658 -0.027063664 -1.0033251 $atom:a3 $mol @atom:L 0.0 0.10259348 0.80836418 -1.0737085 $atom:a4 $mol @atom:B 0.0 0.25857916 1.0054984 -0.11621451 $atom:a5 $mol @atom:L 0.0 0.8258629 1.8325549 -0.18529135 $atom:a6 $mol @atom:B 0.0 0.91366257 2.1950317 0.74175977 $atom:a7 $mol @atom:N 0.0 1.4399539 1.554238 1.2994409 $atom:a8 $mol @atom:N 0.0 0.73372573 1.0161012 1.7397275 $atom:a9 $mol @atom:B 0.0 0.26608782 0.65302497 0.94353938 $atom:a10 $mol @atom:L 0.0 0.97442305 0.13574211 0.50586398 $atom:a11 $mol @atom:B 0.0 0.35889617 -0.18247555 -0.1764186 $atom:a12 $mol @atom:L 0.0 0.87151735 -0.77260824 -0.75240916 $atom:a13 $mol @atom:B 0.0 0.047726486 -1.0530682 -1.1902704 $atom:a14 $mol @atom:L 0.0 0.34530697 -1.7476773 -1.8393331 $atom:a15 $mol @atom:N 0.0 0.65865186 -2.45948 -1.2167056 $atom:a16 $mol @atom:N 0.0 -0.16534524 -2.6219442 -0.67112167 $atom:a17 $mol @atom:N 0.0 -0.010590421 -2.2445242 0.24748633 $atom:a18 $mol @atom:B 0.0 0.18135771 -1.2564919 0.1767523 $atom:a19 $mol @atom:B 0.0 -0.57472665 -0.82852797 -0.27027791 $atom:a20 $mol @atom:L 0.0 -1.3967448 -1.0516787 0.24247346 $atom:a21 $mol @atom:L 0.0 -1.003428 -0.85642681 1.1107555 $atom:a22 $mol @atom:B 0.0 -0.25156735 -0.3182346 0.74262946 $atom:a23 $mol @atom:B 0.0 -0.61751956 0.30115562 0.070426493 $atom:a24 $mol @atom:L 0.0 -1.3347934 0.83310182 0.52625934 $atom:a25 $mol @atom:L 0.0 -0.83315257 1.270904 1.2564086 $atom:a26 $mol @atom:B 0.0 -0.10469759 1.6988523 0.72597181 $atom:a27 $mol @atom:L 0.0 -0.57854905 2.3367737 0.11206868 } } # 1beadMisfolded 1beadUnfolded inherits 1beadFrustrated { # This molecule "inherits" all of its features from "1beadFrustrated" # Here we override the atomic positions with new coordinates: # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0 $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8 $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8 $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0 $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0 $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8 $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8 $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0 $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0 $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8 $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8 $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0 $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0 $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8 $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8 $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2 $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2 $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6 $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6 $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2 $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2 $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6 $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6 $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2 $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2 $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6 $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6 } } # 1beadUnfolded generate_tables/000077500000000000000000000000001505070741300444575ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_filescalc_chaperone_table.py000077500000000000000000000057371505070741300511450ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables#!/usr/bin/env python3 # Calculate a table of pairwise energies and forces between atoms in the # protein and a chaperone provided in the supplemental materials section of: # AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # This is stored in a tabulated force field with a singularity at a distance R. # # To calculate the table for interaction between # ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table: # ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181 # ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table: # ./calc_chaperone_table.py 1.0 1.0 6.0 0.0 0.0 5.9 1181 # ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table: # ./calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True # ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table: # ./calc_chaperone_table.py 1.0 1.0 3.0 0.0 3.1 8.0 981 True from math import * import sys def U(r, eps, sigma, R, h): #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h)) # Formula is undefined at r=0, but you can take the limit: if r <= 0: return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0) - h*pow((sigma/R), 6.0)) xp = sigma/(r+R) xm = sigma/(r-R) term10 = pow(xm, 10.0) - pow(xp, 10.0) term4 = pow(xm, 4.0) - pow(xp, 4.0) return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4) def F(r, eps, sigma, R, h): # Formula is undefined at r=0, but you can take the limit: if r <= 0: return 0.0 product_term_a = U(r, eps, sigma, R, h) / r ixp = (r+R)/sigma ixm = (r-R)/sigma dix_dr = 1.0/sigma term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0)) term4 = (4.0/sigma)*(pow(ixm, -5.0) - pow(ixp, -5.0)) product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4) return product_term_a + product_term_b class InputError(Exception): """ A generic exception object containing a string for error reporting. """ def __init__(self, err_msg): self.err_msg = err_msg def __str__(self): return self.err_msg def __repr__(self): return str(self) if len(sys.argv) < 8: sys.stderr.write("Error: expected 7 arguments:\n" "\n" "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n") sys.exit(-1) epsilon = float(sys.argv[1]) sigma = float(sys.argv[2]) R = float(sys.argv[3]) h = float(sys.argv[4]) rmin = float(sys.argv[5]) rmax = float(sys.argv[6]) N = int(sys.argv[7]) subtract_Urcut = False if len(sys.argv) == 9: subtract_Urcut = True rcut = rmax for i in range(0,N): r = rmin + i*(rmax-rmin)/(N-1) U_r = U(r, epsilon, sigma, R, h) F_r = F(r, epsilon, sigma, R, h) if subtract_Urcut: U_r -= U(rcut, epsilon, sigma, R, h) if (r >= rcut) or (i==N-1): U_r = 0.0 F_r = 0.0 print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) calc_dihedral_table.py000077500000000000000000000052261505070741300507460ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files/generate_tables#!/usr/bin/env python3 # Calculate a table of dihedral angle interactions used in the alpha-helix # and beta-sheet regions of the frustrated protein model described in # provided in figure 8 of the supplemental materials section of: # AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # Note that the "A" and "B" parameters were incorrectly reported to be # 5.4*epsilon and 6.0*epsilon. The values used were 5.6 and 6.0 epsilon. # The phiA and phiB values were 57.29577951308232 degrees (1 rad) # and 180 degrees, respectively. Both expA and expB were 6.0. # # To generate the table used for the alpha-helix (1 degree resolution) use this: # ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 # To generate the table used for the beta-sheets (1 degree resolution) use this: # ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 # # (If you're curious as to why I set the location of the minima at phi_alpha # to 1.0 radians (57.2957795 degrees), there was no particularly good reason. # I think the correct value turns out to be something closer to 50 degrees.) from math import * import sys # The previous version included the repulsive core term def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False): conv_units = pi/180.0 if use_radians: conv_units = 1.0 termA = pow(cos(0.5*(phi-phiA)*conv_units), expA) termB = pow(cos(0.5*(phi-phiB)*conv_units), expB) return -A*termA - B*termB # The previous version included the repulsive core term def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False): conv_units = pi/180.0 if use_radians: conv_units = 1.0 termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0)) termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0)) return -conv_units*(A*termA + B*termB) if len(sys.argv) != 10: sys.stderr.write("Error: expected 9 arguments:\n" "\n" "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n") sys.exit(-1) A = float(sys.argv[1]) phiA = float(sys.argv[2]) expA = float(sys.argv[3]) B = float(sys.argv[4]) phiB = float(sys.argv[5]) expB = float(sys.argv[6]) phi_min = float(sys.argv[7]) phi_max = float(sys.argv[8]) N = int(sys.argv[9]) for i in range(0,N): phi = phi_min + i*(phi_max - phi_min)/(N-1) U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False) F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False) print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi)) minichaperone.lt000066400000000000000000000021631505070741300445170ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files# Here we define a trivial molecule containing only one particle. Minichaperone { # atomID molID atomType charge x y z write("Data Atoms") { $atom:C $mol @atom:C 0.0 0.0 0.0 0.0 } write_once("Data Masses") { @atom:C 100.0 } write_once("In Settings") { # If for some reason there are multiple chaperones present, # I assume that they interact repulsively (hence, L=0) # i j pairStyle eps sig K L pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0 3.0 1 0 # Optional: define the atoms in the "chaperonins" group: # (Defining a group for the chaperone makes it easy to immobilize it later.) group chaperones type @atom:C } # Specify which pair_styles, and atom styles work well with # this model. (Again this can be overridden later.) write_once("In Init") { units lj atom_style full pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 8.0 9.0 } } # Minichaperone # We have not specified how this particle interacts with other particles # besides itself. Later on you must do this. system.lt000066400000000000000000000046161505070741300432270ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_fileswrite_once("Data Boundary") { 0.0 80.0 xlo xhi 0.0 80.0 ylo yhi 0.0 80.0 zlo zhi } import "1beadFrustrated_variants.lt" import "minichaperone.lt" # Create 8 proteins and 8 chaperones (2x2x2 array): # NOTE: Below I create multiple proteins and multiple chaperones # to see what would happen. (I suspect nothing good. In the # 2006 paper, only 1 protein and 1 chaperone were present.) proteins = new 1beadUnfolded [2].move(40,0,0) [2].move(0,40,0) [2].move(0,0,40) chaperones = new Minichaperone [2].move(40,0,0) [2].move(0,40,0) [2].move(0,0,40) proteins[*][*][*].move(20,20,20) # to avoid overlap with the chaperones # If you only want 1 protein and 1 chaperone # then replace the lines above with: # # protein = new 1beadMisfolded # chaperone = new Minichaperone # ---- Now define interactions between the atoms in the protein ---- # ---- (named "B", "L", "N") and the atom which represents the ---- # ---- chaperone ("c"). These interactions are tabulated. ---- write_once("In Settings") { pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/B table table_minichaperone_h=0.6.dat CH_H0.6 pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/L table table_minichaperone_h=0.dat CH_H0 pair_coeff @atom:Minichaperone/C @atom:1beadFrustrated/N table table_minichaperone_h=0.dat CH_H0 } # Note: If you want purely repulsive spheres (crowding, h=0.0) # instead of an attractive "hydrophobic" chaperone (h=0.6) # then replace "table_minichaperone_h=0_6.dat CH_H0_6" # with "table_minichaperone_h=0.dat CH_H0" # (... or just use an ordinary Lennard-Jones interaction # with sigma = 6.0 and epsilon near 0.0) # LAMMPS has many available force field styles (and atom styles). Here we # select the ones which work well for the full combine system. (This should # override any settings made in "1beadFrustrated.lt" or "minichaperone.lt") write_once("In Init") { units lj atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid table spline 360 pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 981 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) } table_dihedral_frustrated.dat000066400000000000000000000725711505070741300472270ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files# Table of the potential and its negative derivative for frustrated alpha helix # (Note: Derivatives are in units of energy/radians, not energy/degrees.) # ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 FRUSTRATED_ALPHA N 360 DEGREES 1 0.0 -2.74081145103 0.0783990792662 2 1.0 -2.81950869101 0.0789852583442 3 2.0 -2.89876136749 0.0795096391909 4 3.0 -2.97850675562 0.0799703813963 5 4.0 -3.05868032959 0.0803657243943 6 5.0 -3.13921584545 0.0806939935737 7 6.0 -3.22004543014 0.0809536062381 8 7.0 -3.30109967628 0.0811430773977 9 8.0 -3.38230774267 0.0812610253741 10 9.0 -3.46359746038 0.0813061772009 11 10.0 -3.54489544401 0.0812773738039 12 11.0 -3.62612720812 0.0811735749433 13 12.0 -3.70721728841 0.0809938639029 14 13.0 -3.78808936748 0.080737451911 15 14.0 -3.86866640485 0.0804036822781 16 15.0 -3.94887077101 0.0799920342374 17 16.0 -4.02862438516 0.0795021264757 18 17.0 -4.10784885622 0.0789337203415 19 18.0 -4.18646562704 0.0782867227197 20 19.0 -4.26439612115 0.0775611885609 21 20.0 -4.34156189202 0.0767573230567 22 21.0 -4.41788477419 0.0758754834523 23 22.0 -4.49328703609 0.0749161804868 24 23.0 -4.56769153408 0.0738800794563 25 24.0 -4.64102186743 0.0727680008923 26 25.0 -4.71320253365 0.0715809208518 27 26.0 -4.78415908407 0.0703199708131 28 27.0 -4.85381827903 0.0689864371778 29 28.0 -4.92210824234 0.067581760373 30 29.0 -4.98895861476 0.0661075335571 31 30.0 -5.05430070586 0.0645655009259 32 31.0 -5.11806764409 0.0629575556235 33 32.0 -5.18019452449 0.061285737258 34 33.0 -5.24061855376 0.0595522290273 35 34.0 -5.29927919225 0.0577593544584 36 35.0 -5.3561182925 0.0559095737673 37 36.0 -5.41108023395 0.0540054798439 38 37.0 -5.46411205346 0.0520497938726 39 38.0 -5.51516357127 0.0500453605949 40 39.0 -5.56418751203 0.0479951432253 41 40.0 -5.61113962059 0.0459022180302 42 41.0 -5.65597877221 0.0437697685824 43 42.0 -5.69866707689 0.0416010797029 44 43.0 -5.7391699774 0.0393995311046 45 44.0 -5.77745634094 0.0371685907508 46 45.0 -5.81349854393 0.034911807945 47 46.0 -5.84727254977 0.0326328061676 48 47.0 -5.87875797937 0.030335275675 49 48.0 -5.90793817411 0.0280229658805 50 49.0 -5.93480025113 0.0256996775336 51 50.0 -5.95933515063 0.0233692547166 52 51.0 -5.98153767519 0.0210355766777 53 52.0 -6.00140652074 0.0187025495211 54 53.0 -6.01894429926 0.016374097773 55 54.0 -6.03415755288 0.0140541558448 56 55.0 -6.04705675953 0.0117466594146 57 56.0 -6.05765632981 0.00945553674764 58 57.0 -6.06597459526 0.00718469997761 59 58.0 -6.07203378786 0.00493803637051 60 59.0 -6.07586001075 0.00271939959245 61 60.0 -6.07748320034 0.000532601003776 62 61.0 -6.07693707962 -0.00161859899905 63 62.0 -6.07425910291 -0.00373049957158 64 63.0 -6.06949039207 -0.00579946791801 65 64.0 -6.06267566421 -0.00782194767468 66 65.0 -6.05386315117 -0.00979446715893 67 66.0 -6.04310451074 -0.0117136474624 68 67.0 -6.03045472992 -0.0135762103679 69 68.0 -6.01597202036 -0.0153789860691 70 69.0 -5.99971770618 -0.0171189206741 71 70.0 -5.98175610439 -0.0187930834719 72 71.0 -5.9621543982 -0.0203986739443 73 72.0 -5.9409825034 -0.0219330285036 74 73.0 -5.91831292823 -0.0233936269399 75 74.0 -5.89422062685 -0.0247780985587 76 75.0 -5.86878284696 -0.0260842279959 77 76.0 -5.84207897162 -0.0273099606906 78 77.0 -5.81419035593 -0.0284534080045 79 78.0 -5.78520015867 -0.0295128519729 80 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317.0 -0.429022653586 0.0242564486517 319 318.0 -0.45396374882 0.0256273465206 320 319.0 -0.480280523637 0.0270077726275 321 320.0 -0.507982386639 0.0283974735696 322 321.0 -0.537078450328 0.029796110253 323 322.0 -0.567577444555 0.0312032562068 324 323.0 -0.59948762842 0.0326183962009 325 324.0 -0.632816700956 0.0340409251716 326 325.0 -0.667571710883 0.0354701474639 327 326.0 -0.703758965776 0.0369052763923 328 327.0 -0.741383940946 0.038345434125 329 328.0 -0.780451188376 0.0397896518935 330 329.0 -0.820964246018 0.0412368705304 331 330.0 -0.862925547807 0.042685941334 332 331.0 -0.906336334692 0.0441356272615 333 332.0 -0.951196567028 0.045584604448 334 333.0 -0.997504838648 0.0470314640498 335 334.0 -1.04525829294 0.048474714408 336 335.0 -1.09445254125 0.0499127835288 337 336.0 -1.1450815839 0.0513440218749 338 337.0 -1.1971377342 0.0527667054614 339 338.0 -1.25061154564 0.0541790392498 340 339.0 -1.30549174267 0.0555791608316 341 340.0 -1.36176515529 0.0569651443923 342 341.0 -1.41941665773 0.0583350049463 343 342.0 -1.47842911151 0.0596867028317 344 343.0 -1.53878331313 0.061018148454 345 344.0 -1.60045794659 0.0623272072653 346 345.0 -1.66342954101 0.0636117049668 347 346.0 -1.72767243359 0.0648694329207 348 347.0 -1.79315873807 0.0660981537565 349 348.0 -1.85985831882 0.0672956071568 350 349.0 -1.92773877092 0.0684595158069 351 350.0 -1.99676540616 0.0695875914917 352 351.0 -2.06690124527 0.0706775413231 353 352.0 -2.13810701636 0.0717270740805 354 353.0 -2.21034115987 0.0727339066469 355 354.0 -2.28355983986 0.0736957705223 356 355.0 -2.35771696194 0.0746104183955 357 356.0 -2.43276419776 0.0754756307561 358 357.0 -2.50865101613 0.0762892225281 359 358.0 -2.58532472075 0.0770490497051 360 359.0 -2.66273049463 0.0777530159679 # Table of the potential and its negative derivative for frustrated beta sheet # (Note: Derivatives are in units of energy/radians, not energy/degrees.) # ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 FRUSTRATED_BETA N 360 DEGREES 1 0.0 -2.55809068762 0.0731724739818 2 1.0 -2.63154144494 0.0737195744566 3 2.0 -2.70551060968 0.0742089966437 4 3.0 -2.77993963883 0.074639023134 5 4.0 -2.85476830901 0.0750080115297 6 5.0 -2.92993479441 0.0753144003899 7 6.0 -3.00537575069 0.0755567150326 8 7.0 -3.08102640456 0.0757335731758 9 8.0 -3.15682064892 0.0758436903983 10 9.0 -3.23269114341 0.075885885404 11 10.0 -3.30856942003 0.0758590850738 12 11.0 -3.38438599377 0.0757623292865 13 12.0 -3.46007047791 0.0755947754951 14 13.0 -3.53555170381 0.0753557030426 15 14.0 -3.61075784476 0.0750445172025 16 15.0 -3.68561654392 0.0746607529305 17 16.0 -3.76005504566 0.0742040783151 18 17.0 -3.83400033034 0.0736742977129 19 18.0 -3.907379252 0.0730713545594 20 19.0 -3.98011867868 0.0723953338429 21 20.0 -4.0521456351 0.0716464642332 22 21.0 -4.12338744726 0.0708251198546 23 22.0 -4.19377188857 0.0699318216967 24 23.0 -4.26322732737 0.0689672386556 25 24.0 -4.33168287509 0.0679321881993 26 25.0 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table_minichaperone_h=0.6.dat000066400000000000000000001206701505070741300466530ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files# Interaction between a chaperone wall and hydrophobic ("B") beads (h=0.6) # Generated using: # generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True CH_H0.6 N 981 R 3.1 8.0 1 3.1 24321971157.7 2.4400451019e+12 2 3.105 14907528428.0 1.42456746092e+12 3 3.11 9347010266.92 8.52735030437e+11 4 3.115 5983057175.03 5.22187648991e+11 5 3.12 3902942155.05 3.26496996649e+11 6 3.125 2590648415.38 2.0808159227e+11 7 3.13 1747350825.1 1.34970444886e+11 8 3.135 1196139798.89 88984974583.5 9 3.14 830130182.341 59559787515.6 10 3.145 583518174.975 40428507749.3 11 3.15 415078797.287 27803974550.9 12 3.155 298562827.719 19356989964.4 13 3.16 217001769.743 13631486848.5 14 3.165 159270305.159 9703243449.66 15 3.17 117976881.962 6977184032.49 16 3.175 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table_minichaperone_h=0.dat000066400000000000000000001217261505070741300465120ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone/moltemplate_files# Interaction between a chaperone wall and hydrophilic ("L", "N") beads (h=0.0) # Generated using: # generate_tables/calc_chaperone_table.py 1.0 1.0 3.0 0.00 3.1 8.0 981 True CH_H0 N 981 R 3.1 8.0 1 3.1 24322007640.7 2.44004657299e+12 2 3.105 14907558394.3 1.42456861215e+12 3 3.11 9347035105.18 8.52735941633e+11 4 3.115 5983077933.86 5.22188377701e+11 5 3.12 3902959636.31 3.26497584961e+11 6 3.125 2590663239.27 2.08082071378e+11 7 3.13 1747363476.38 1.34970838198e+11 8 3.135 1196150660.14 88985299862.7 9 3.14 830139558.184 59560058382.9 10 3.145 583526310.01 40428734750.9 11 3.15 415085889.414 27804165925.8 12 3.155 298569038.21 19357152203.7 13 3.16 217007230.904 13631625105.8 14 3.165 159275126.218 9703361847.17 15 3.17 117981153.625 6977285889.84 16 3.175 88152959.6539 5065076691.93 17 3.18 66406248.0614 3710118471.36 18 3.185 50412054.1061 2740803858.1 19 3.19 38550891.1571 2041079190.29 20 3.195 29685484.2812 1531623758.63 21 3.2 23009711.8183 1157676125.86 22 3.205 17947107.7408 881068391.885 23 3.21 14081960.9175 674956471.214 24 3.215 11112084.5698 520297467.685 25 3.22 8816139.11379 403471527.483 26 3.225 7030823.80219 314661158.279 27 3.23 5634822.39381 246736805.049 28 3.235 4537411.91017 194483958.161 29 3.24 3670317.94503 154062728.557 30 3.245 2981848.4679 122627006.268 31 3.25 2432639.00923 98054064.6797 32 3.255 1992545.82032 78751201.0309 33 3.26 1638362.63452 63516512.707 34 3.265 1352132.30623 51437989.9558 35 3.27 1119890.91156 41819915.4536 36 3.275 930728.197936 34128853.5593 37 3.28 776080.832192 27953782.5881 38 3.285 649197.950984 22976500.4202 39 3.29 544734.946388 18949536.6006 40 3.295 458443.200409 15679580.461 41 3.3 386931.981432 13014984.83 42 3.305 327484.882814 10836296.983 43 3.31 277917.684205 9049049.63384 44 3.315 236467.817902 7578247.52911 45 3.32 201708.057716 6364132.2427 46 3.325 172478.852825 5358914.96458 47 3.33 147835.073691 4524245.63494 48 3.335 127003.943407 3829244.63171 49 3.34 109351.684422 3248966.03768 50 3.345 94356.982001 2763193.35086 51 3.35 81589.7991199 2355492.28163 52 3.355 70694.4075656 2012463.12085 53 3.36 61375.7524283 1723148.60489 54 3.365 53388.4609277 1478563.37272 55 3.37 46527.9558627 1271318.83571 56 3.375 40623.2494805 1095323.17118 57 3.38 35531.0832305 945540.660872 58 3.385 31131.1487289 817798.059995 59 3.39 27322.1798598 708628.354433 60 3.395 24018.7487675 615144.330958 61 3.4 21148.6321858 534935.990585 62 3.405 18650.6411473 465987.08561 63 3.41 16472.8281676 406607.038172 64 3.415 14571.00272 355375.264352 65 3.42 12907.4991276 311095.530355 66 3.425 11450.1516342 272758.442538 67 3.43 10171.439929 239510.549012 68 3.435 9047.7752383 210628.82877 69 3.44 8058.90260095 185499.581541 70 3.445 7187.39938846 163600.920836 71 3.45 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2.19042796013e-06 797 7.08 7.36584079342e-07 2.15961447389e-06 798 7.085 7.2586206072e-07 2.12927059646e-06 799 7.09 7.15290603549e-07 2.09938862041e-06 800 7.095 7.04867417307e-07 2.06996097384e-06 801 7.1 6.94590249e-07 2.04098021782e-06 802 7.105 6.84456882499e-07 2.01243904392e-06 803 7.11 6.74465137898e-07 1.98433027176e-06 804 7.115 6.64612870877e-07 1.9566468466e-06 805 7.12 6.5489797208e-07 1.92938183703e-06 806 7.125 6.45318366505e-07 1.90252843264e-06 807 7.13 6.35872012904e-07 1.87607994179e-06 808 7.135 6.26556903196e-07 1.85002978938e-06 809 7.14 6.17371061887e-07 1.8243715147e-06 810 7.145 6.08312545506e-07 1.7990987693e-06 811 7.15 5.99379442048e-07 1.77420531491e-06 812 7.155 5.90569870428e-07 1.74968502142e-06 813 7.16 5.81881979945e-07 1.72553186483e-06 814 7.165 5.73313949757e-07 1.70173992537e-06 815 7.17 5.64863988364e-07 1.67830338549e-06 816 7.175 5.56530333103e-07 1.65521652804e-06 817 7.18 5.4831124965e-07 1.63247373439e-06 818 7.185 5.40205031528e-07 1.61006948263e-06 819 7.19 5.32209999637e-07 1.58799834581e-06 820 7.195 5.24324501773e-07 1.56625499017e-06 821 7.2 5.16546912175e-07 1.54483417343e-06 822 7.205 5.08875631066e-07 1.52373074317e-06 823 7.21 5.01309084211e-07 1.50293963511e-06 824 7.215 4.93845722479e-07 1.48245587157e-06 825 7.22 4.86484021414e-07 1.46227455985e-06 826 7.225 4.79222480814e-07 1.44239089069e-06 827 7.23 4.72059624319e-07 1.42280013677e-06 828 7.235 4.64993999004e-07 1.4034976512e-06 829 7.24 4.58024174978e-07 1.38447886607e-06 830 7.245 4.51148744997e-07 1.36573929102e-06 831 7.25 4.44366324079e-07 1.34727451183e-06 832 7.255 4.37675549122e-07 1.32908018904e-06 833 7.26 4.31075078542e-07 1.31115205663e-06 834 7.265 4.24563591899e-07 1.29348592063e-06 835 7.27 4.1813978955e-07 1.2760776579e-06 836 7.275 4.11802392291e-07 1.25892321479e-06 837 7.28 4.05550141016e-07 1.24201860594e-06 838 7.285 3.99381796376e-07 1.22535991301e-06 839 7.29 3.9329613845e-07 1.20894328352e-06 840 7.295 3.87291966418e-07 1.19276492962e-06 841 7.3 3.81368098239e-07 1.17682112698e-06 842 7.305 3.75523370336e-07 1.16110821364e-06 843 7.31 3.69756637291e-07 1.14562258888e-06 844 7.315 3.64066771537e-07 1.13036071214e-06 845 7.32 3.58452663062e-07 1.11531910195e-06 846 7.325 3.52913219116e-07 1.10049433488e-06 847 7.33 3.47447363922e-07 1.0858830445e-06 848 7.335 3.42054038397e-07 1.07148192036e-06 849 7.34 3.3673219987e-07 1.05728770703e-06 850 7.345 3.31480821814e-07 1.04329720308e-06 851 7.35 3.26298893574e-07 1.02950726017e-06 852 7.355 3.21185420107e-07 1.01591478207e-06 853 7.36 3.16139421723e-07 1.00251672378e-06 854 7.365 3.1115993383e-07 9.89310090577e-07 855 7.37 3.06246006687e-07 9.76291937184e-07 856 7.375 3.01396705156e-07 9.63459366859e-07 857 7.38 2.96611108464e-07 9.50809530558e-07 858 7.385 2.91888309966e-07 9.38339626099e-07 859 7.39 2.87227416913e-07 9.26046897331e-07 860 7.395 2.82627550221e-07 9.13928633336e-07 861 7.4 2.78087844251e-07 9.01982167635e-07 862 7.405 2.73607446588e-07 8.90204877406e-07 863 7.41 2.6918551782e-07 8.78594182731e-07 864 7.415 2.64821231333e-07 8.67147545837e-07 865 7.42 2.60513773095e-07 8.55862470371e-07 866 7.425 2.56262341455e-07 8.44736500673e-07 867 7.43 2.5206614694e-07 8.33767221072e-07 868 7.435 2.47924412057e-07 8.22952255188e-07 869 7.44 2.43836371097e-07 8.12289265255e-07 870 7.445 2.39801269946e-07 8.01775951447e-07 871 7.45 2.35818365896e-07 7.91410051224e-07 872 7.455 2.31886927457e-07 7.81189338689e-07 873 7.46 2.28006234181e-07 7.7111162395e-07 874 7.465 2.2417557648e-07 7.61174752504e-07 875 7.47 2.20394255452e-07 7.51376604623e-07 876 7.475 2.16661582706e-07 7.41715094759e-07 877 7.48 2.12976880196e-07 7.32188170953e-07 878 7.485 2.09339480053e-07 7.22793814262e-07 879 7.49 2.05748724421e-07 7.13530038185e-07 880 7.495 2.02203965296e-07 7.04394888118e-07 881 7.5 1.9870456437e-07 6.95386440797e-07 882 7.505 1.95249892873e-07 6.86502803769e-07 883 7.51 1.91839331421e-07 6.77742114863e-07 884 7.515 1.88472269866e-07 6.69102541673e-07 885 7.52 1.85148107151e-07 6.60582281052e-07 886 7.525 1.8186625116e-07 6.52179558612e-07 887 7.53 1.7862611858e-07 6.43892628236e-07 888 7.535 1.75427134757e-07 6.35719771598e-07 889 7.54 1.72268733561e-07 6.27659297689e-07 890 7.545 1.6915035725e-07 6.19709542357e-07 891 7.55 1.66071456337e-07 6.11868867849e-07 892 7.555 1.63031489458e-07 6.04135662368e-07 893 7.56 1.60029923244e-07 5.96508339628e-07 894 7.565 1.57066232194e-07 5.88985338432e-07 895 7.57 1.54139898552e-07 5.81565122242e-07 896 7.575 1.51250412185e-07 5.74246178766e-07 897 7.58 1.48397270459e-07 5.6702701955e-07 898 7.585 1.45579978125e-07 5.59906179576e-07 899 7.59 1.42798047202e-07 5.52882216872e-07 900 7.595 1.40050996861e-07 5.4595371212e-07 901 7.6 1.37338353314e-07 5.39119268281e-07 902 7.605 1.34659649703e-07 5.32377510221e-07 903 7.61 1.32014425993e-07 5.25727084341e-07 904 7.615 1.29402228861e-07 5.19166658223e-07 905 7.62 1.26822611598e-07 5.12694920274e-07 906 7.625 1.24275133998e-07 5.06310579376e-07 907 7.63 1.21759362262e-07 5.0001236455e-07 908 7.635 1.19274868896e-07 4.93799024619e-07 909 7.64 1.16821232612e-07 4.87669327877e-07 910 7.645 1.14398038233e-07 4.8162206177e-07 911 7.65 1.120048766e-07 4.75656032572e-07 912 7.655 1.09641344473e-07 4.69770065082e-07 913 7.66 1.07307044442e-07 4.63963002309e-07 914 7.665 1.05001584841e-07 4.58233705177e-07 915 7.67 1.02724579651e-07 4.52581052224e-07 916 7.675 1.0047564842e-07 4.47003939317e-07 917 7.68 9.82544161708e-08 4.41501279361e-07 918 7.685 9.60605133226e-08 4.36072002025e-07 919 7.69 9.38935756035e-08 4.30715053459e-07 920 7.695 9.17532439703e-08 4.25429396028e-07 921 7.7 8.96391645283e-08 4.20214008047e-07 922 7.705 8.75509884516e-08 4.15067883513e-07 923 7.71 8.54883719059e-08 4.09990031857e-07 924 7.715 8.34509759714e-08 4.04979477684e-07 925 7.72 8.14384665682e-08 4.00035260529e-07 926 7.725 7.94505143815e-08 3.95156434615e-07 927 7.73 7.74867947896e-08 3.90342068606e-07 928 7.735 7.55469877916e-08 3.85591245382e-07 929 7.74 7.36307779372e-08 3.80903061797e-07 930 7.745 7.17378542573e-08 3.76276628463e-07 931 7.75 6.9867910196e-08 3.71711069515e-07 932 7.755 6.80206435432e-08 3.67205522401e-07 933 7.76 6.61957563687e-08 3.62759137662e-07 934 7.765 6.43929549576e-08 3.5837107872e-07 935 7.77 6.26119497457e-08 3.54040521671e-07 936 7.775 6.08524552575e-08 3.49766655078e-07 937 7.78 5.91141900435e-08 3.45548679773e-07 938 7.785 5.73968766201e-08 3.41385808656e-07 939 7.79 5.57002414093e-08 3.37277266505e-07 940 7.795 5.402401468e-08 3.33222289779e-07 941 7.8 5.23679304898e-08 3.29220126433e-07 942 7.805 5.07317266285e-08 3.25270035737e-07 943 7.81 4.91151445613e-08 3.21371288087e-07 944 7.815 4.75179293742e-08 3.17523164833e-07 945 7.82 4.59398297194e-08 3.13724958102e-07 946 7.825 4.43805977617e-08 3.09975970624e-07 947 7.83 4.28399891263e-08 3.06275515564e-07 948 7.835 4.13177628469e-08 3.02622916355e-07 949 7.84 3.98136813144e-08 2.99017506534e-07 950 7.845 3.83275102273e-08 2.95458629582e-07 951 7.85 3.68590185422e-08 2.91945638765e-07 952 7.855 3.54079784251e-08 2.8847789698e-07 953 7.86 3.39741652039e-08 2.85054776599e-07 954 7.865 3.25573573211e-08 2.81675659322e-07 955 7.87 3.11573362879e-08 2.78339936025e-07 956 7.875 2.97738866382e-08 2.7504700662e-07 957 7.88 2.84067958844e-08 2.71796279909e-07 958 7.885 2.70558544725e-08 2.68587173443e-07 959 7.89 2.57208557397e-08 2.65419113385e-07 960 7.895 2.44015958707e-08 2.62291534374e-07 961 7.9 2.30978738564e-08 2.59203879393e-07 962 7.905 2.18094914519e-08 2.56155599635e-07 963 7.91 2.05362531363e-08 2.53146154374e-07 964 7.915 1.92779660724e-08 2.50175010842e-07 965 7.92 1.8034440067e-08 2.47241644098e-07 966 7.925 1.68054875325e-08 2.44345536912e-07 967 7.93 1.55909234484e-08 2.41486179638e-07 968 7.935 1.43905653237e-08 2.38663070101e-07 969 7.94 1.32042331597e-08 2.35875713474e-07 970 7.945 1.20317494138e-08 2.33123622171e-07 971 7.95 1.08729389636e-08 2.30406315726e-07 972 7.955 9.72762907123e-09 2.27723320689e-07 973 7.96 8.59564934896e-09 2.2507417051e-07 974 7.965 7.47683172465e-09 2.2245840544e-07 975 7.97 6.37101040818e-09 2.19875572416e-07 976 7.975 5.27802185823e-09 2.17325224966e-07 977 7.98 4.19770474957e-09 2.148069231e-07 978 7.985 3.12989994095e-09 2.12320233213e-07 979 7.99 2.07445044336e-09 2.09864727985e-07 980 7.995 1.03120138888e-09 2.07439986287e-07 981 8.0 0.0 0.0 run.in.min000066400000000000000000000010401505070741300375370ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone# -- Init section -- include system.in.init # -- Atom definition section -- read_data system.data # -- Settings Section -- include system.in.settings # Optional: Make sure the pairwise energies look reasonable: pair_write 1 4 1001 r 4.05 8 test_chap-B.dat C-B 0 0 pair_write 2 4 1001 r 4.05 8 test_chap-L.dat C-L 0 0 pair_write 3 4 1001 r 4.05 8 test_chap-N.dat C-N 0 0 # -- Run section -- dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz minimize 1.0e-5 1.0e-7 500 2000 write_data system_after_min.data run.in.nvt000066400000000000000000000024231505070741300375710ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated+minichaperone# -- Init Section -- include system.in.init # -- Atom Definition Section -- # I you want to be careful, you can minimize the system first. # (Try using "run.in.min" and uncomment the line below.) # read_data system_after_min.data read_data system.data # -- Settings Section -- include system.in.settings # -- Run Section -- timestep 0.025 dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) fix fxlan all langevin 0.25 0.25 1.0 48279 fix fxnve all nve # Notes: # The temperature is in reduced units and is set to 0.25 # which is the folding temperature for the frustrated protein # The inverse-damping-rate "damp" (which has units of time) is set to 1.0, # as it was in the paper. (Hopefully folding times should be similar.) # (See http://lammps.sandia.gov/doc/fix_langevin.html) thermo_style custom step temp pe etotal press vol epair ebond eangle edihed thermo_modify norm no #(report total energy not energy / num_atoms) thermo 5000 #(time interval for printing out "thermo" data) #restart 100000000 restart_nvt run 1000000000 write_data system_after_nvt.data moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/000077500000000000000000000000001505070741300330705ustar00rootroot00000000000000README.txt000066400000000000000000000020331505070741300345050ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated# This directory demonstrates how to run a short simulation of # the "frustrated" coarse-grained protein model used in: # AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # (http://www.pnas.org/content/101/36/13192) # # During this short simulation (run_short_sim.nvt.in) the protein evolves # from an unfolded initial conformation to a misfolded conformation. # (Visualize using VMD. Note: It can take hundreds of millions of # timesteps to escape from this conformation and reach the folded state.) # # -------- REQUIREMENTS: --------- # 1) These examples require additional features and bug fixes for LAMMPS. # be sure to download and copy the "additional_lammps_code" from # http://moltemplate.org (upper-left corner menu) # 2) Unpack it # 3) copy the .cpp and .h files to the src folding of your lammps installation. # 4) Compile LAMMPS. ------------- Instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. step 1) README_setup.sh step2) README_run.sh README_run.sh000077500000000000000000000012611505070741300351710ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated# You would probably run lammps this way: # # lmp_ubuntu -i run.in.nvt # The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer # to the input scripts & data files you created earlier when you ran moltemplate # system.in.init, system.in.settings, system.data # ----------------------------------- LAMMPS_COMMAND="lmp_mpi" # Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps # (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...). Change if necessary. # Run lammps using the following 3 commands: "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) "$LAMMPS_COMMAND" -i run_short_sim.in.nvt # production run README_setup.sh000077500000000000000000000013151505070741300355250ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh -overlay-dihedrals system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ cp -r table*.dat ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055311505070741300366060ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) images/000077500000000000000000000000001505070741300342565ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustratedinitial_conformation_t=0tau.jpg000066400000000000000000000554761505070741300424220ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/imagesJFIFHHC     C v"  M  !1"AQaq 2#BR$3Cbrт%4Sc568d=!1AQaq"2#4$%BRbr&35 ?" 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AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # (http://www.pnas.org/content/101/36/13192) 1beadFrustrated { # There are 3 atom types (referred to above as B, L, and N) # Define their masses: write_once("Data Masses") { @atom:B 1.0 @atom:L 1.0 @atom:N 1.0 } # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { $atom:a1 $mol @atom:L 0.0 -0.92636654 -1.8409904 -2.1482679 $atom:a2 $mol @atom:B 0.0 -0.57313354 -1.0670787 -1.6182341 $atom:a3 $mol @atom:L 0.0 -0.85707399 -1.2358703 -0.69350966 $atom:a4 $mol @atom:B 0.0 -0.44231274 -0.4584993 -0.23418709 $atom:a5 $mol @atom:L 0.0 -0.75081182 -0.62868078 0.69786737 $atom:a6 $mol @atom:B 0.0 -0.36201977 0.11619615 1.2249098 $atom:a7 $mol @atom:N 0.0 -0.63708237 -0.15973084 2.1723919 $atom:a8 $mol @atom:N 0.0 0.20516047 0.10417157 2.624901 $atom:a9 $mol @atom:B 0.0 0.57223743 0.44728103 1.7695617 $atom:a10 $mol @atom:L 0.0 0.77646279 -0.40630393 1.3168043 $atom:a11 $mol @atom:B 0.0 0.45475664 -0.2077937 0.40045721 $atom:a12 $mol @atom:L 0.0 0.72712495 -1.0397637 -0.087614951 $atom:a13 $mol @atom:B 0.0 0.36971183 -0.85840501 -0.9933019 $atom:a14 $mol @atom:L 0.0 0.74784336 -1.5700415 -1.5859217 $atom:a15 $mol @atom:N 0.0 0.43423905 -1.2758917 -2.4853429 $atom:a16 $mol @atom:N 0.0 0.70583191 -0.30726921 -2.4987711 $atom:a17 $mol @atom:N 0.0 -0.091688915 0.23323014 -2.2051358 $atom:a18 $mol @atom:B 0.0 -0.34243283 -0.035822049 -1.2644719 $atom:a19 $mol @atom:B 0.0 0.41961247 0.18475451 -0.65971014 $atom:a20 $mol @atom:L 0.0 0.51968465 1.1546791 -0.77877053 $atom:a21 $mol @atom:L 0.0 -0.40827985 1.2765273 -0.52550748 $atom:a22 $mol @atom:B 0.0 -0.368141 0.58090904 0.19152224 $atom:a23 $mol @atom:B 0.0 0.40327249 0.86101769 0.7336255 $atom:a24 $mol @atom:L 0.0 0.22707289 1.8326235 0.89673346 $atom:a25 $mol @atom:L 0.0 -0.66500182 1.7285809 1.2783166 $atom:a26 $mol @atom:B 0.0 -0.39205603 1.0475436 1.9328097 $atom:a27 $mol @atom:L 0.0 0.25339027 1.5246265 2.5388463 } # bond-ID bond-Type atom-ID atom-ID write("Data Bonds") { $bond:b1 @bond:backbone $atom:a1 $atom:a2 $bond:b2 @bond:backbone $atom:a2 $atom:a3 $bond:b3 @bond:backbone $atom:a3 $atom:a4 $bond:b4 @bond:backbone $atom:a4 $atom:a5 $bond:b5 @bond:backbone $atom:a5 $atom:a6 $bond:b6 @bond:backbone $atom:a6 $atom:a7 $bond:b7 @bond:backbone $atom:a7 $atom:a8 $bond:b8 @bond:backbone $atom:a8 $atom:a9 $bond:b9 @bond:backbone $atom:a9 $atom:a10 $bond:b10 @bond:backbone $atom:a10 $atom:a11 $bond:b11 @bond:backbone $atom:a11 $atom:a12 $bond:b12 @bond:backbone $atom:a12 $atom:a13 $bond:b13 @bond:backbone $atom:a13 $atom:a14 $bond:b14 @bond:backbone $atom:a14 $atom:a15 $bond:b15 @bond:backbone $atom:a15 $atom:a16 $bond:b16 @bond:backbone $atom:a16 $atom:a17 $bond:b17 @bond:backbone $atom:a17 $atom:a18 $bond:b18 @bond:backbone $atom:a18 $atom:a19 $bond:b19 @bond:backbone $atom:a19 $atom:a20 $bond:b20 @bond:backbone $atom:a20 $atom:a21 $bond:b21 @bond:backbone $atom:a21 $atom:a22 $bond:b22 @bond:backbone $atom:a22 $atom:a23 $bond:b23 @bond:backbone $atom:a23 $atom:a24 $bond:b24 @bond:backbone $atom:a24 $atom:a25 $bond:b25 @bond:backbone $atom:a25 $atom:a26 $bond:b26 @bond:backbone $atom:a26 $atom:a27 } # (3-body) Angles are specified below # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. # (These interactions are not determined by atom type.) # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID write("Data Dihedrals") { $dihedral:d1 @dihedral:beta $atom:a1 $atom:a2 $atom:a3 $atom:a4 $dihedral:d2 @dihedral:beta $atom:a2 $atom:a3 $atom:a4 $atom:a5 $dihedral:d3 @dihedral:beta $atom:a3 $atom:a4 $atom:a5 $atom:a6 $dihedral:d4 @dihedral:beta $atom:a4 $atom:a5 $atom:a6 $atom:a7 # Dihedral angle forces in the turn regions were switched off # (in this model) so just I comment them out (and \ the variable names). # \$dihedral:d5 \@dihedral:turn $atom:a5 $atom:a6 $atom:a7 $atom:a8 # \$dihedral:d6 \@dihedral:turn $atom:a6 $atom:a7 $atom:a8 $atom:a9 # \$dihedral:d7 \@dihedral:turn $atom:a7 $atom:a8 $atom:a9 $atom:a10 $dihedral:d8 @dihedral:beta $atom:a8 $atom:a9 $atom:a10 $atom:a11 $dihedral:d9 @dihedral:beta $atom:a9 $atom:a10 $atom:a11 $atom:a12 $dihedral:d10 @dihedral:beta $atom:a10 $atom:a11 $atom:a12 $atom:a13 $dihedral:d11 @dihedral:beta $atom:a11 $atom:a12 $atom:a13 $atom:a14 $dihedral:d12 @dihedral:beta $atom:a12 $atom:a13 $atom:a14 $atom:a15 # Dihedral angle forces in the turn regions were switched off # (in this model) so just I comment them out (and \ the variable names). # \$dihedral:d13 \@dihedral:turn $atom:a13 $atom:a14 $atom:a15 $atom:a16 # \$dihedral:d14 \@dihedral:turn $atom:a14 $atom:a15 $atom:a16 $atom:a17 $dihedral:d15 @dihedral:alpha $atom:a15 $atom:a16 $atom:a17 $atom:a18 $dihedral:d16 @dihedral:alpha $atom:a16 $atom:a17 $atom:a18 $atom:a19 $dihedral:d17 @dihedral:alpha $atom:a17 $atom:a18 $atom:a19 $atom:a20 $dihedral:d18 @dihedral:alpha $atom:a18 $atom:a19 $atom:a20 $atom:a21 $dihedral:d19 @dihedral:alpha $atom:a19 $atom:a20 $atom:a21 $atom:a22 $dihedral:d20 @dihedral:alpha $atom:a20 $atom:a21 $atom:a22 $atom:a23 $dihedral:d21 @dihedral:alpha $atom:a21 $atom:a22 $atom:a23 $atom:a24 $dihedral:d22 @dihedral:alpha $atom:a22 $atom:a23 $atom:a24 $atom:a25 $dihedral:d23 @dihedral:alpha $atom:a23 $atom:a24 $atom:a25 $atom:a26 $dihedral:d24 @dihedral:alpha $atom:a24 $atom:a25 $atom:a26 $atom:a27 } # All consecutively bonded triplets of atoms same 3-body bond-angle # interaction parameters. Of coarse, we could specify them all explicitly # (as we did for the dihedrals above), but I wanted to show how to specify # angles by atom type instead. (You can do this for dihedrals & impropers # also.) # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type write_once("Data Angles By Type") { @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* } # (The "*" is a wildcard character. I use "*" to denote any atom-type or # bond-type which is defined within the current namespace: 1beadFrustrated) # 2-body (non-bonded) interactions: # # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) # # i j pairstylename eps sig K L # write_once("In Settings") { pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 } # 2-body (bonded) interactions: # # Ubond(r) = (k/2)*(r-0)^2 # # The corresponding command is: # # bond-Type bondstylename k r0 write_once("In Settings") { bond_coeff @bond:backbone harmonic 100.0 1.0 } # 3-body interactions in this example are listed by atomType and bondType # The atomIDs involved are determined automatically. The forumula used is: # # Uangle(theta) = (k/2)*(theta-theta0)^2 # (k in kcal/mol/rad^2, theta0 in degrees) # # angle-Type anglestylename k theta0 write_once("In Settings") { angle_coeff @angle:backbone harmonic 13.3333333333 105.0 } # We use tabular dihedral potentials to implement the dihedral forces. # (Actually there is a way to use Fourier series, using multiple charmm # style dihedral interactions, but it's slower and messier.) write_once("In Settings") { # style file keyword dihedral_coeff @dihedral:alpha table table_dihedral_frustrated.dat FRUSTRATED_ALPHA dihedral_coeff @dihedral:beta table table_dihedral_frustrated.dat FRUSTRATED_BETA # No need to specify dihedral interactions in the turn regions. (none exist) } write_once("In Settings") { # Optional: define the atoms in the "proteins" group group proteins type @atom:B group proteins type @atom:L group proteins type @atom:N } # LAMMPS has many available force field styles (and atom styles). # Here, we pick the ones which work well for this molecular model: write_once("In Init") { # --- Default options for the "1BeadFrustrated" protein model --- # --- (These can be overridden later.) --- units lj atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid table spline 360 pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) } } # 1beadFrustrated 1beadFrustrated_variants.lt000066400000000000000000000103771505070741300440160ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_filesimport "1beadFrustrated.lt" # Alternate starting conformation (same molecule): 1beadMisfolded inherits 1beadFrustrated { # This molecule "inherits" all of its features from "1beadFrustrated". # Here we override the atomic positions with new coordinates: # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { $atom:a1 $mol @atom:L 0.0 -0.69801399 -0.22114168 -1.9464876 $atom:a2 $mol @atom:B 0.0 -0.40921658 -0.027063664 -1.0033251 $atom:a3 $mol @atom:L 0.0 0.10259348 0.80836418 -1.0737085 $atom:a4 $mol @atom:B 0.0 0.25857916 1.0054984 -0.11621451 $atom:a5 $mol @atom:L 0.0 0.8258629 1.8325549 -0.18529135 $atom:a6 $mol @atom:B 0.0 0.91366257 2.1950317 0.74175977 $atom:a7 $mol @atom:N 0.0 1.4399539 1.554238 1.2994409 $atom:a8 $mol @atom:N 0.0 0.73372573 1.0161012 1.7397275 $atom:a9 $mol @atom:B 0.0 0.26608782 0.65302497 0.94353938 $atom:a10 $mol @atom:L 0.0 0.97442305 0.13574211 0.50586398 $atom:a11 $mol @atom:B 0.0 0.35889617 -0.18247555 -0.1764186 $atom:a12 $mol @atom:L 0.0 0.87151735 -0.77260824 -0.75240916 $atom:a13 $mol @atom:B 0.0 0.047726486 -1.0530682 -1.1902704 $atom:a14 $mol @atom:L 0.0 0.34530697 -1.7476773 -1.8393331 $atom:a15 $mol @atom:N 0.0 0.65865186 -2.45948 -1.2167056 $atom:a16 $mol @atom:N 0.0 -0.16534524 -2.6219442 -0.67112167 $atom:a17 $mol @atom:N 0.0 -0.010590421 -2.2445242 0.24748633 $atom:a18 $mol @atom:B 0.0 0.18135771 -1.2564919 0.1767523 $atom:a19 $mol @atom:B 0.0 -0.57472665 -0.82852797 -0.27027791 $atom:a20 $mol @atom:L 0.0 -1.3967448 -1.0516787 0.24247346 $atom:a21 $mol @atom:L 0.0 -1.003428 -0.85642681 1.1107555 $atom:a22 $mol @atom:B 0.0 -0.25156735 -0.3182346 0.74262946 $atom:a23 $mol @atom:B 0.0 -0.61751956 0.30115562 0.070426493 $atom:a24 $mol @atom:L 0.0 -1.3347934 0.83310182 0.52625934 $atom:a25 $mol @atom:L 0.0 -0.83315257 1.270904 1.2564086 $atom:a26 $mol @atom:B 0.0 -0.10469759 1.6988523 0.72597181 $atom:a27 $mol @atom:L 0.0 -0.57854905 2.3367737 0.11206868 } } # 1beadMisfolded 1beadUnfolded inherits 1beadFrustrated { # This molecule "inherits" all of its features from "1beadFrustrated" # Here we override the atomic positions with new coordinates: # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0 $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8 $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8 $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0 $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0 $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8 $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8 $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0 $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0 $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8 $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8 $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0 $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0 $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8 $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8 $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2 $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2 $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6 $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6 $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2 $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2 $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6 $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6 $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2 $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2 $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6 $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6 } } # 1beadUnfolded generate_tables/000077500000000000000000000000001505070741300416425ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_filescalc_dihedral_table.py000077500000000000000000000052261505070741300461310ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files/generate_tables#!/usr/bin/env python3 # Calculate a table of dihedral angle interactions used in the alpha-helix # and beta-sheet regions of the frustrated protein model described in # provided in figure 8 of the supplemental materials section of: # AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # Note that the "A" and "B" parameters were incorrectly reported to be # 5.4*epsilon and 6.0*epsilon. The values used were 5.6 and 6.0 epsilon. # The phiA and phiB values were 57.29577951308232 degrees (1 rad) # and 180 degrees, respectively. Both expA and expB were 6.0. # # To generate the table used for the alpha-helix (1 degree resolution) use this: # ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 # To generate the table used for the beta-sheets (1 degree resolution) use this: # ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 # # (If you're curious as to why I set the location of the minima at phi_alpha # to 1.0 radians (57.2957795 degrees), there was no particularly good reason. # I think the correct value turns out to be something closer to 50 degrees.) from math import * import sys # The previous version included the repulsive core term def U(phi, A, phiA, expA, B, phiB, expB, use_radians=False): conv_units = pi/180.0 if use_radians: conv_units = 1.0 termA = pow(cos(0.5*(phi-phiA)*conv_units), expA) termB = pow(cos(0.5*(phi-phiB)*conv_units), expB) return -A*termA - B*termB # The previous version included the repulsive core term def F(phi, A, phiA, expA, B, phiB, expB, use_radians=False): conv_units = pi/180.0 if use_radians: conv_units = 1.0 termA = (0.5*sin(0.5*(phi-phiA)*conv_units) * expA * pow(cos(0.5*(phi-phiA)*conv_units), expA-1.0)) termB = (0.5*sin(0.5*(phi-phiB)*conv_units) * expB * pow(cos(0.5*(phi-phiB)*conv_units), expB-1.0)) return -conv_units*(A*termA + B*termB) if len(sys.argv) != 10: sys.stderr.write("Error: expected 9 arguments:\n" "\n" "Usage: "+sys.argv[0]+" A phiA expA B phiB expB phiMin phiMax N\n\n") sys.exit(-1) A = float(sys.argv[1]) phiA = float(sys.argv[2]) expA = float(sys.argv[3]) B = float(sys.argv[4]) phiB = float(sys.argv[5]) expB = float(sys.argv[6]) phi_min = float(sys.argv[7]) phi_max = float(sys.argv[8]) N = int(sys.argv[9]) for i in range(0,N): phi = phi_min + i*(phi_max - phi_min)/(N-1) U_phi = U(phi, A, phiA, expA, B, phiB, expB, use_radians=False) F_phi = F(phi, A, phiA, expA, B, phiB, expB, use_radians=False) print(str(i+1)+' '+str(phi)+' '+str(U_phi)+' '+str(F_phi)) system.lt000066400000000000000000000007051505070741300404050ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_filesimport "1beadFrustrated_variants.lt" protein = new 1beadUnfolded # Note: The protein begins in an "Unfolded" conformation. If instead # you want it to begin in the folded or misfolded conformations use: # protein = new 1beadFrustrated # or # protein = new 1beadMisfolded # ("27.0" is the length of the protein when maximally extended) write_once("Data Boundary") { 0.0 27.0 xlo xhi 0.0 27.0 ylo yhi 0.0 27.0 zlo zhi } table_dihedral_frustrated.dat000066400000000000000000000725711505070741300444120ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated/moltemplate_files# Table of the potential and its negative derivative for frustrated alpha helix # (Note: Derivatives are in units of energy/radians, not energy/degrees.) # ./calc_dihedral_table.py 6.0 57.29577951308232 6 5.6 180 6 0.0 359 360 FRUSTRATED_ALPHA N 360 DEGREES 1 0.0 -2.74081145103 0.0783990792662 2 1.0 -2.81950869101 0.0789852583442 3 2.0 -2.89876136749 0.0795096391909 4 3.0 -2.97850675562 0.0799703813963 5 4.0 -3.05868032959 0.0803657243943 6 5.0 -3.13921584545 0.0806939935737 7 6.0 -3.22004543014 0.0809536062381 8 7.0 -3.30109967628 0.0811430773977 9 8.0 -3.38230774267 0.0812610253741 10 9.0 -3.46359746038 0.0813061772009 11 10.0 -3.54489544401 0.0812773738039 12 11.0 -3.62612720812 0.0811735749433 13 12.0 -3.70721728841 0.0809938639029 14 13.0 -3.78808936748 0.080737451911 15 14.0 -3.86866640485 0.0804036822781 16 15.0 -3.94887077101 0.0799920342374 17 16.0 -4.02862438516 0.0795021264757 18 17.0 -4.10784885622 0.0789337203415 19 18.0 -4.18646562704 0.0782867227197 20 19.0 -4.26439612115 0.0775611885609 21 20.0 -4.34156189202 0.0767573230567 22 21.0 -4.41788477419 0.0758754834523 23 22.0 -4.49328703609 0.0749161804868 24 23.0 -4.56769153408 0.0738800794563 25 24.0 -4.64102186743 0.0727680008923 26 25.0 -4.71320253365 0.0715809208518 27 26.0 -4.78415908407 0.0703199708131 28 27.0 -4.85381827903 0.0689864371778 29 28.0 -4.92210824234 0.067581760373 30 29.0 -4.98895861476 0.0661075335571 31 30.0 -5.05430070586 0.0645655009259 32 31.0 -5.11806764409 0.0629575556235 33 32.0 -5.18019452449 0.061285737258 34 33.0 -5.24061855376 0.0595522290273 35 34.0 -5.29927919225 0.0577593544584 36 35.0 -5.3561182925 0.0559095737673 37 36.0 -5.41108023395 0.0540054798439 38 37.0 -5.46411205346 0.0520497938726 39 38.0 -5.51516357127 0.0500453605949 40 39.0 -5.56418751203 0.0479951432253 41 40.0 -5.61113962059 0.0459022180302 42 41.0 -5.65597877221 0.0437697685824 43 42.0 -5.69866707689 0.0416010797029 44 43.0 -5.7391699774 0.0393995311046 45 44.0 -5.77745634094 0.0371685907508 46 45.0 -5.81349854393 0.034911807945 47 46.0 -5.84727254977 0.0326328061676 48 47.0 -5.87875797937 0.030335275675 49 48.0 -5.90793817411 0.0280229658805 50 49.0 -5.93480025113 0.0256996775336 51 50.0 -5.95933515063 0.0233692547166 52 51.0 -5.98153767519 0.0210355766777 53 52.0 -6.00140652074 0.0187025495211 54 53.0 -6.01894429926 0.016374097773 55 54.0 -6.03415755288 0.0140541558448 56 55.0 -6.04705675953 0.0117466594146 57 56.0 -6.05765632981 0.00945553674764 58 57.0 -6.06597459526 0.00718469997761 59 58.0 -6.07203378786 0.00493803637051 60 59.0 -6.07586001075 0.00271939959245 61 60.0 -6.07748320034 0.000532601003776 62 61.0 -6.07693707962 -0.00161859899905 63 62.0 -6.07425910291 -0.00373049957158 64 63.0 -6.06949039207 -0.00579946791801 65 64.0 -6.06267566421 -0.00782194767468 66 65.0 -6.05386315117 -0.00979446715893 67 66.0 -6.04310451074 -0.0117136474624 68 67.0 -6.03045472992 -0.0135762103679 69 68.0 -6.01597202036 -0.0153789860691 70 69.0 -5.99971770618 -0.0171189206741 71 70.0 -5.98175610439 -0.0187930834719 72 71.0 -5.9621543982 -0.0203986739443 73 72.0 -5.9409825034 -0.0219330285036 74 73.0 -5.91831292823 -0.0233936269399 75 74.0 -5.89422062685 -0.0247780985587 76 75.0 -5.86878284696 -0.0260842279959 77 76.0 -5.84207897162 -0.0273099606906 78 77.0 -5.81419035593 -0.0284534080045 79 78.0 -5.78520015867 -0.0295128519729 80 79.0 -5.7551931694 -0.0304867496727 81 80.0 -5.72425563141 -0.0313737371989 82 81.0 -5.6924750609 -0.0321726332348 83 82.0 -5.65994006273 -0.0328824422092 84 83.0 -5.62674014332 -0.0335023570292 85 84.0 -5.59296552097 -0.0340317613814 86 85.0 -5.55870693409 -0.0344702315961 87 86.0 -5.52405544786 -0.0348175380654 88 87.0 -5.48910225957 -0.0350736462148 89 88.0 -5.45393850338 -0.0352387170203 90 89.0 -5.41865505462 -0.0353131070729 91 90.0 -5.38334233438 -0.0352973681855 92 91.0 -5.34809011465 -0.0351922465446 93 92.0 -5.31298732458 -0.0349986814067 94 93.0 -5.27812185824 -0.034717803342 95 94.0 -5.24358038438 -0.0343509320285 96 95.0 -5.2094481586 -0.0338995736008 97 96.0 -5.17580883839 -0.0333654175598 98 97.0 -5.14274430152 -0.0327503332496 99 98.0 -5.11033446814 -0.0320563659092 100 99.0 -5.07865712698 -0.0312857323082 101 100.0 -5.04778776623 -0.0304408159764 102 101.0 -5.01779940929 -0.0295241620384 103 102.0 -4.98876245596 -0.0285384716647 104 103.0 -4.96074452928 -0.0274865961525 105 104.0 -4.93381032851 -0.0263715306507 106 105.0 -4.90802148862 -0.0251964075427 107 106.0 -4.88343644644 -0.0239644895038 108 107.0 -4.86011031397 -0.0226791622487 109 108.0 -4.83809475914 -0.0213439269874 110 109.0 -4.81743789414 -0.0199623926068 111 110.0 -4.79818417182 -0.0185382675969 112 111.0 -4.78037429015 -0.0170753517415 113 112.0 -4.76404510526 -0.0155775275918 114 113.0 -4.74922955293 -0.0140487517461 115 114.0 -4.73595657904 -0.0124930459538 116 115.0 -4.7242510789 -0.0109144880672 117 116.0 -4.71413384576 -0.00931720286182 118 117.0 -4.70562152846 -0.00770535274772 119 118.0 -4.69872659855 -0.00608312839491 120 119.0 -4.69345732669 -0.00445473929448 121 120.0 -4.6898177686 -0.00282440427898 122 121.0 -4.68780776044 -0.00119634202478 123 122.0 -4.68742292374 0.000425238440527 124 123.0 -4.68865467977 0.0020361472029 125 124.0 -4.69149027336 0.00363222287571 126 125.0 -4.69591280613 0.00520934194008 127 126.0 -4.70190127895 0.0067634279891 128 127.0 -4.70943064365 0.00829046085365 129 128.0 -4.71847186379 0.00978648558781 130 129.0 -4.72899198423 0.0112476212922 131 130.0 -4.74095420961 0.0126700697544 132 131.0 -4.7543179912 0.0140501238848 133 132.0 -4.76903912216 0.0153841759291 134 133.0 -4.78506984093 0.0166687254364 135 134.0 -4.80235894235 0.0179003869651 136 135.0 -4.82085189642 0.0190758975074 137 136.0 -4.84049097437 0.0201921236154 138 137.0 -4.86121538156 0.0212460682116 139 138.0 -4.88296139722 0.0222348770682 140 139.0 -4.90566252032 0.0231558449399 141 140.0 -4.9292496215 0.0240064213355 142 141.0 -4.95365110055 0.0247842159162 143 142.0 -4.97879304911 0.0254870035063 144 143.0 -5.00459941816 0.0261127287073 145 144.0 -5.03099218995 0.0266595101027 146 145.0 -5.05789155387 0.0271256440463 147 146.0 -5.08521608601 0.0275096080241 148 147.0 -5.11288293171 0.0278100635833 149 148.0 -5.14080799097 0.0280258588231 150 149.0 -5.16890610603 0.0281560304409 151 150.0 -5.19709125082 0.0281998053314 152 151.0 -5.22527672173 0.0281566017347 153 152.0 -5.25337532941 0.0280260299338 154 153.0 -5.28129959092 0.0278078924984 155 154.0 -5.30896192196 0.0275021840788 156 155.0 -5.33627482866 0.0271090907491 157 156.0 -5.36315109852 0.0266289889046 158 157.0 -5.38950398994 0.026062443717 159 158.0 -5.41524742011 0.0254102071518 160 159.0 -5.44029615055 0.0246732155563 161 160.0 -5.46456597019 0.0238525868232 162 161.0 -5.48797387528 0.0229496171403 163 162.0 -5.51043824587 0.0219657773349 164 163.0 -5.53187901853 0.0209027088232 165 164.0 -5.55221785468 0.0197622191769 166 165.0 -5.57137830441 0.0185462773191 167 166.0 -5.58928596528 0.0172570083629 168 167.0 -5.60586863576 0.0158966881068 169 168.0 -5.62105646307 0.0144677372016 170 169.0 -5.63478208493 0.0129727150063 171 170.0 -5.64698076513 0.0114143131467 172 171.0 -5.65759052241 0.00979534879707 173 172.0 -5.66655225257 0.00811875770075 174 173.0 -5.67380984344 0.00638758694863 175 174.0 -5.67931028251 0.00460498753534 176 175.0 -5.68300375706 0.00277420671195 177 176.0 -5.68484374646 0.000898580155594 178 177.0 -5.68478710669 -0.00101847602368 179 178.0 -5.68279414663 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-0.507982386639 0.0283974735696 322 321.0 -0.537078450328 0.029796110253 323 322.0 -0.567577444555 0.0312032562068 324 323.0 -0.59948762842 0.0326183962009 325 324.0 -0.632816700956 0.0340409251716 326 325.0 -0.667571710883 0.0354701474639 327 326.0 -0.703758965776 0.0369052763923 328 327.0 -0.741383940946 0.038345434125 329 328.0 -0.780451188376 0.0397896518935 330 329.0 -0.820964246018 0.0412368705304 331 330.0 -0.862925547807 0.042685941334 332 331.0 -0.906336334692 0.0441356272615 333 332.0 -0.951196567028 0.045584604448 334 333.0 -0.997504838648 0.0470314640498 335 334.0 -1.04525829294 0.048474714408 336 335.0 -1.09445254125 0.0499127835288 337 336.0 -1.1450815839 0.0513440218749 338 337.0 -1.1971377342 0.0527667054614 339 338.0 -1.25061154564 0.0541790392498 340 339.0 -1.30549174267 0.0555791608316 341 340.0 -1.36176515529 0.0569651443923 342 341.0 -1.41941665773 0.0583350049463 343 342.0 -1.47842911151 0.0596867028317 344 343.0 -1.53878331313 0.061018148454 345 344.0 -1.60045794659 0.0623272072653 346 345.0 -1.66342954101 0.0636117049668 347 346.0 -1.72767243359 0.0648694329207 348 347.0 -1.79315873807 0.0660981537565 349 348.0 -1.85985831882 0.0672956071568 350 349.0 -1.92773877092 0.0684595158069 351 350.0 -1.99676540616 0.0695875914917 352 351.0 -2.06690124527 0.0706775413231 353 352.0 -2.13810701636 0.0717270740805 354 353.0 -2.21034115987 0.0727339066469 355 354.0 -2.28355983986 0.0736957705223 356 355.0 -2.35771696194 0.0746104183955 357 356.0 -2.43276419776 0.0754756307561 358 357.0 -2.50865101613 0.0762892225281 359 358.0 -2.58532472075 0.0770490497051 360 359.0 -2.66273049463 0.0777530159679 # Table of the potential and its negative derivative for frustrated beta sheet # (Note: Derivatives are in units of energy/radians, not energy/degrees.) # ./calc_dihedral_table.py 5.6 57.29577951308232 6 6.0 180 6 0.0 359 360 FRUSTRATED_BETA N 360 DEGREES 1 0.0 -2.55809068762 0.0731724739818 2 1.0 -2.63154144494 0.0737195744566 3 2.0 -2.70551060968 0.0742089966437 4 3.0 -2.77993963883 0.074639023134 5 4.0 -2.85476830901 0.0750080115297 6 5.0 -2.92993479441 0.0753144003899 7 6.0 -3.00537575069 0.0755567150326 8 7.0 -3.08102640456 0.0757335731758 9 8.0 -3.15682064892 0.0758436903983 10 9.0 -3.23269114341 0.075885885404 11 10.0 -3.30856942003 0.0758590850738 12 11.0 -3.38438599377 0.0757623292865 13 12.0 -3.46007047791 0.0755947754951 14 13.0 -3.53555170381 0.0753557030426 15 14.0 -3.61075784476 0.0750445172025 16 15.0 -3.68561654392 0.0746607529305 17 16.0 -3.76005504566 0.0742040783151 18 17.0 -3.83400033034 0.0736742977129 19 18.0 -3.907379252 0.0730713545594 20 19.0 -3.98011867868 0.0723953338429 21 20.0 -4.0521456351 0.0716464642332 22 21.0 -4.12338744726 0.0708251198546 23 22.0 -4.19377188857 0.0699318216967 24 23.0 -4.26322732737 0.0689672386556 25 24.0 -4.33168287509 0.0679321881993 26 25.0 -4.39906853508 0.0668276366524 27 26.0 -4.46531535141 0.0656546990963 28 27.0 -4.53035555742 0.0644146388823 29 28.0 -4.59412272358 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0.055703842622 344 343.0 -1.43620582346 0.0569474464963 345 344.0 -1.49376636966 0.0581699665097 346 345.0 -1.55253806258 0.05936940366 347 346.0 -1.61249680493 0.0605437236497 348 347.0 -1.67361644969 0.0616908622471 349 348.0 -1.73586877296 0.0628087308273 350 349.0 -1.79922345238 0.0638952220804 351 350.0 -1.86364805137 0.0649482158688 352 351.0 -1.92910800931 0.0659655852184 353 352.0 -1.9955666377 0.066945202426 354 353.0 -2.06298512258 0.0678849452658 355 354.0 -2.13132253309 0.0687827032771 356 355.0 -2.20053583647 0.0696363841147 357 356.0 -2.27057991931 0.0704439199439 358 357.0 -2.3414076153 0.0712032738621 359 358.0 -2.41296973939 0.0719124463259 360 359.0 -2.48521512832 0.072569481568 run.in.min000066400000000000000000000005031505070741300347250ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated# -- Init section -- include system.in.init # -- Atom definition section -- read_data system.data # -- Settings Section -- include system.in.settings # -- Run section -- dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz minimize 1.0e-5 1.0e-7 500 2000 write_data system_after_min.data run_short_sim.in.nvt000066400000000000000000000027201505070741300370430ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/frustrated# -- Init Section -- include system.in.init # -- Atom Definition Section -- # I you want to be careful, you can minimize the system first. # (Try using "run.in.min" and uncomment line below.) # read_data system_after_min.data read_data system.data # -- Settings Section -- include system.in.settings # -- Run Section -- timestep 0.025 dump 1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # Keep the chaperonin fixed. Only let the protein move. fix fxlan proteins langevin 0.25 0.25 1.0 48279 fix fxnve proteins nve # Notes: # The temperature is in reduced units and is set to 0.25 # which is the folding temperature for the frustrated protein # The inverse-damping-rate "damp" (which has units of time) is set to 1.0, # as it was in the paper. (Hopefully folding times should be similar.) # (See http://lammps.sandia.gov/doc/fix_langevin.html) thermo_style custom step temp pe etotal press vol epair ebond eangle edihed thermo_modify norm no #(report total energy not energy / num_atoms) thermo 50 #(time interval for printing out "thermo" data) #restart 100000000 restart_nvt # Just run it long enough for it to collapse (not fold) # (If you need to run it longer, then dump trajectory data less frequently.) run 50000 write_data system_after_nvt.data unfrustrated+chaperonin/000077500000000000000000000000001505070741300354765ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperoneREADME.txt000066400000000000000000000021711505070741300371750ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin# This directory demonstrates how to run a short simulation of # the "unfrustrated" coarse-grained protein model used in: # AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # (http://www.pnas.org/content/101/36/13192) # # In this example, the protein is placed inside a repulsive sphere # of radius 6.0 sigma which confines its motion. # (This sphere is sometimes called the "chaperonin", because # we were using it to model the crude behavior of a chaperonin cavity.) # # During this short simulation (run.in.nvt) the protein evolves # from an unfolded initial conformation to the folded state. # # -------- REQUIREMENTS: --------- # 1) These examples require additional features and bug fixes for LAMMPS. # be sure to download and copy the "additional_lammps_code" from # http://moltemplate.org (upper-left corner menu) # 2) Unpack it # 3) copy the .cpp and .h files to the src folding of your lammps installation. # 4) Compile LAMMPS. ------------- Instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. step 1) README_setup.sh step2) README_run.sh README_run.sh000077500000000000000000000016221505070741300376570ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin# You would probably run lammps this way: # # lmp_ubuntu -i run.in.nvt # The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer # to the input scripts & data files you created earlier when you ran moltemplate # system.in.init, system.in.settings, system.data # ----------------------------------- LAMMPS_COMMAND="lmp_ubuntu" # Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps # (such as lmp_linux, lmp_g++, lmp_mac, lmp_cygwin, etc...) Change if necessary. # Run lammps using the following 3 commands: "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) "$LAMMPS_COMMAND" -i run.in.nvt # production run # Alternately, if you have MPI installed, try something like this: #NUMPROCS=4 #mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) #mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run README_setup.sh000077500000000000000000000013151505070741300402120ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh -overlay-dihedrals system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ cp -r table*.dat ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055311505070741300412730ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) images/000077500000000000000000000000001505070741300367435ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperoninunfrustrated+chaperonin_t=0tau_LR.jpg000066400000000000000000000376131505070741300461360ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/imagesJFIFHHC     C   " J1!AQa"2q#BRb$3rCS4Dd%&cs3!1AQ"2aq#3BR ?SB!B!B!B!B.iMR'(~|;jem3 !?Mg*,kˬ k#UUT44|谖쎍YĚ()服Ɵ"CxaqZPB(֓gַ~䰦)G^͐~ Rf's*=]8/'$T!V <2qV#TL?vB?5Je_P_Sӱ5j=$`+BZS)JKm=t ^RTSN6zq4U:W`EYqٮG"omMLTilQ0eq j.!KRAl1lg#w~+JA?<䅾->^A+x\9=I'$%jeKRH2rI(J Y%R*@A9!HH qaN>Ie0 50j`2550bV5OGGLo Afs,& #$3! -z*\)! sps\Z9&spQi{%9e=ș"OMk}:,/ld9 [͘ >Ȭ%O;fא5L%=ϼ?5.~  B B B] lw Yi,Q8{yz5k.U.WM+sJj|=9$RpqNnL! ё-R:)La2X@M*'$ ee6H ) S`aSLV5-jPƫHdj蝌W1e640*LjƐ5,gĽ7ı,'*,ĊɌBc_ApU6C؏";t槧~/1%*jh42:)XrӲpR6Q^Q_励/lG^k3MIeB!B!Bo,cw@paQq%dqo>\Z3̒9ܕe=ֶZsK!cw +㜵1Ѕh ABJ LH @ʄaPH0A )1 ) L@@V+X0 E ڪ`#-crcUQmFv8bS{I &X3uefbş+wX`oje<*Rb Jh#a\U:+'\GTؿO˶\VGSNYzX::а,xotwgx=!!@!@TGILLisvqQd7'Lrv{1F{?[akNZwwfE[AvsԖvC njsJ&'t:eJdpDLTLLa@ S$ɒB<$L @p6 Zuvխ \1WE+dՁXrpB-'*G=!ǓXb!^-״z.;/y@3'-(HOrn>GuSQ +SwTd()d(L7LD 6ɐ@'ay| yet/`˝R^Ӽ\R٫8Oӟd4m^ 'qqS) ׺nGJhj;fq'܌H\iSppzT++Qeg S70  a8Hn:otƕߵT.u o3dei{Sy(aP+q.~kk({<~gW7&tֹZ/:qCe,X&`{;Ӌ=(I)E̖8zSΑFAzW?/P^ ^9ʧBUr!TZr *p! $vJEd%)Bih|2HY#s\7lR(,f9%o\F ƽا!z# QBD(5![חG7rT`~5v[`<lCזXG,Y-2VV-HJ6L@t F$ (L%l2XԠt **"y I#Ɓ{)s:\át?zy|xmS=} R}#j.LLةyqQBN\GcI4eU{疲 :[~-ׄ(hU v _^׷-pb#OyT4-#hg Wr:tw jM?Akʪ'% i)j}qYDžz[eΎA LGy]ec0OOYl|pguфe Dby:|9*hnt]䥄i`sV[`$0gO VW:uOzT,.iD`KM4sv|nPeNpGN*w٧\R||JsEJJR HJpt2DA(LvJ-2SR1;;ZZAu@A*KGh!v.s0^иer9q?$zPz.!._oյBoA]PVVg'r0?~;Dd֧3Ԧ GD*!6LedoSD `HL:&)S4w@SruյN 6.' õڦ\QxQ6ɦG,8%FF\==mZnҽ l16$g dx \tTwjJ=s#J mK_L_ӽ䗐=]cߓ.18#c+ n#L;WOk;%›mƞS ?\xmuYy+OLdcZ4[=CN \rpqp:mՒp 2RJ[H$;r=/#No߬|L =V;_^zq<lQM3[}̈́v>o|H:rpGjƽ8ԏ Mҕ.9)I7 )\T;2S9)H;%L}ԩ۩ݒe!W'rG)e;M)RZ=}+q6x=9]_싂mUlm49ɒ6}qs]_(x[{ 樔7=~}W,+zW=u 7fF78N< AR,`BaC'^: &I) Z:2o@0L@AQm*`yCNiݧW>x?edh0\\p<&~KL= tEaoLsWٍ E⭺Q6e`9 wB8%{J<*nN;^߾Bi[=[%-X$]z;n;ݯ+nVj׶km g .w09 dc ~{بj{uWL)2[OAڟej GSꈝC]_I19Ҏqk0z m81Gdʳ>1* NSZݓ;J+HT)N黥Reu.՚= \ϗG.XTӝ>Dkcď&SJDưzt浥Dښx=#MY$u0 c ӄ d1(N7TK$t P*D1`dUcBFcPIcBT^`9Fc_kATpMpYPIm:zKv9<`}mCi_ HѬhWާ8tNުp4竏+#A;2^Ɣͷs:;O+"0i6o(w~1W=m|"tvh`迷\>y pߐ<2Fwf֧5ݣAGSt8 v`3:d221sj1Yl4708w"Ӈ=_ꋶ7A~x}ƱcF1ZO[vuEmouSi;Ϥ4'T:Vrr:V'%fI+g*wHцGEOZQF,X\[d6Y , $j~PF)`¥Y &n>@Џ>fRZnCg}4#/~Gwa#ֺ"@Ȫ* З9Ź(q^εJtMlJ7\i5Rsc.=_UZm4ERB!1._*- r<_V?_vyKתSihtyO}iK)wu[^1¹*zrC!+$'(BRwPBiKR1NNR jCgl;CN;n;h`Wf/vXP5\ҴcR ~޿'X и rI@ pn3U"JhT"S(2dV7t&nHN6H6N6M Uq11r)EvM/._CGo? 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'@B !BB !Q[CƙbxiW˵.9҇TnN]Xwr2G`P➠cǟЭsruuETeogwaPgL BSbAUNSNRz>I\(L#>KgKG Te/hpQGQ# 1vRJ$%A*2'r(.JTDj%I+"mT6 H]CeTaHhP,+#+';nRcXB|2O{>_f %K/1M9c˦nSB_ʌIr/x>ѿdEo3}=tx٢',?IYaXkY ~T漾+*:G𺑧Ed1{TZ.C&Hs1/?nqsUr*zI2L6l.6QqQuX`F;0`+\IO-66Y+#g涺:z[4,6 +ТZ'!%!BB !BBmoltemplate_files/000077500000000000000000000000001505070741300412035ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin1beadUnfrustrated.lt000066400000000000000000000274251505070741300451410ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files# This file defines a pair of coarse-grained protein models used in: # AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # (http://www.pnas.org/content/101/36/13192) 1beadUnfrustrated { # Note: the "unfrustrated" model is kind of funny looking. (My apologies.) # There are 3 atom types (referred to above as B, L, and N) # Define their masses: write_once("Data Masses") { @atom:B 1.0 @atom:L 1.0 @atom:N 1.0 } # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { $atom:a1 $mol @atom:L 0.0 -1.3969548 1.7525716 -0.28565118 $atom:a2 $mol @atom:B 0.0 -0.66847917 1.0738923 -0.39651074 $atom:a3 $mol @atom:L 0.0 -0.16610379 1.0893417 0.44519456 $atom:a4 $mol @atom:B 0.0 0.42244126 0.35006314 0.15979926 $atom:a5 $mol @atom:L 0.0 1.2844393 0.55103218 0.64505356 $atom:a6 $mol @atom:N 0.0 1.9703715 0.37775946 -0.05267634 $atom:a7 $mol @atom:N 0.0 2.574926 -0.30399114 0.34330503 $atom:a8 $mol @atom:N 0.0 2.029546 -1.1256647 0.19829852 $atom:a9 $mol @atom:B 0.0 1.0936146 -0.76054936 0.1043528 $atom:a10 $mol @atom:L 0.0 0.74888247 -0.81165991 1.0334863 $atom:a11 $mol @atom:B 0.0 -0.069536333 -0.26815389 0.94356636 $atom:a12 $mol @atom:L 0.0 -0.65671052 -0.522532 1.7113065 $atom:a13 $mol @atom:N 0.0 -1.5278507 -0.10774689 1.4611921 $atom:a14 $mol @atom:L 0.0 -2.1958878 -0.8403146 1.5521738 $atom:a15 $mol @atom:N 0.0 -2.6058074 -0.86553455 0.64397232 $atom:a16 $mol @atom:N 0.0 -1.8447588 -1.1286421 0.042924693 $atom:a17 $mol @atom:N 0.0 -1.5328721 -0.28576244 -0.40564841 $atom:a18 $mol @atom:B 0.0 -0.69593879 0.027664412 0.064884008 $atom:a19 $mol @atom:B 0.0 0.0026517494 -0.66355162 -0.11470678 $atom:a20 $mol @atom:L 0.0 -0.35479285 -1.2282381 -0.86455878 $atom:a21 $mol @atom:L 0.0 -0.60202976 -0.47829758 -1.4411001 $atom:a22 $mol @atom:B 0.0 -0.14616501 0.20157397 -0.87098365 $atom:a23 $mol @atom:B 0.0 0.7755198 -0.14153019 -0.76838748 $atom:a24 $mol @atom:L 0.0 1.2465693 0.19738595 -1.5794731 $atom:a25 $mol @atom:L 0.0 0.77604792 1.0612244 -1.637442 $atom:a26 $mol @atom:B 0.0 0.44801303 1.1110219 -0.6900789 $atom:a27 $mol @atom:L 0.0 1.0908651 1.7386382 -0.24229241 } # bond-ID bond-Type atom-ID atom-ID write("Data Bonds") { $bond:b1 @bond:backbone $atom:a1 $atom:a2 $bond:b2 @bond:backbone $atom:a2 $atom:a3 $bond:b3 @bond:backbone $atom:a3 $atom:a4 $bond:b4 @bond:backbone $atom:a4 $atom:a5 $bond:b5 @bond:backbone $atom:a5 $atom:a6 $bond:b6 @bond:backbone $atom:a6 $atom:a7 $bond:b7 @bond:backbone $atom:a7 $atom:a8 $bond:b8 @bond:backbone $atom:a8 $atom:a9 $bond:b9 @bond:backbone $atom:a9 $atom:a10 $bond:b10 @bond:backbone $atom:a10 $atom:a11 $bond:b11 @bond:backbone $atom:a11 $atom:a12 $bond:b12 @bond:backbone $atom:a12 $atom:a13 $bond:b13 @bond:backbone $atom:a13 $atom:a14 $bond:b14 @bond:backbone $atom:a14 $atom:a15 $bond:b15 @bond:backbone $atom:a15 $atom:a16 $bond:b16 @bond:backbone $atom:a16 $atom:a17 $bond:b17 @bond:backbone $atom:a17 $atom:a18 $bond:b18 @bond:backbone $atom:a18 $atom:a19 $bond:b19 @bond:backbone $atom:a19 $atom:a20 $bond:b20 @bond:backbone $atom:a20 $atom:a21 $bond:b21 @bond:backbone $atom:a21 $atom:a22 $bond:b22 @bond:backbone $atom:a22 $atom:a23 $bond:b23 @bond:backbone $atom:a23 $atom:a24 $bond:b24 @bond:backbone $atom:a24 $atom:a25 $bond:b25 @bond:backbone $atom:a25 $atom:a26 $bond:b26 @bond:backbone $atom:a26 $atom:a27 } # (3-body) Angles are specified below # (4-body) Dihedrals must be defined explicitly for every quartet of atoms. # (These interactions are not determined by atom type.) # # Note that some quartets of atoms are listed because their # potentials contain multiple terms in the Fourier expansion. # (IE. multiple cosines... Be sure to use "-overlay-dihedrals"!) # # dihedral-ID dihedral-Type atom-ID atom-ID atom-ID atom-ID write("Data Dihedrals") { $dihedral:d1a @dihedral:beta1 $atom:a1 $atom:a2 $atom:a3 $atom:a4 $dihedral:d1b @dihedral:beta2 $atom:a1 $atom:a2 $atom:a3 $atom:a4 $dihedral:d2a @dihedral:beta1 $atom:a2 $atom:a3 $atom:a4 $atom:a5 $dihedral:d2b @dihedral:beta2 $atom:a2 $atom:a3 $atom:a4 $atom:a5 $dihedral:d3a @dihedral:beta1 $atom:a3 $atom:a4 $atom:a5 $atom:a6 $dihedral:d3b @dihedral:beta2 $atom:a3 $atom:a4 $atom:a5 $atom:a6 $dihedral:d4a @dihedral:beta1 $atom:a4 $atom:a5 $atom:a6 $atom:a7 $dihedral:d4b @dihedral:beta2 $atom:a4 $atom:a5 $atom:a6 $atom:a7 $dihedral:d5 @dihedral:turn1 $atom:a5 $atom:a6 $atom:a7 $atom:a8 $dihedral:d6 @dihedral:turn2 $atom:a6 $atom:a7 $atom:a8 $atom:a9 $dihedral:d7 @dihedral:turn3 $atom:a7 $atom:a8 $atom:a9 $atom:a10 $dihedral:d8a @dihedral:beta1 $atom:a8 $atom:a9 $atom:a10 $atom:a11 $dihedral:d8b @dihedral:beta2 $atom:a8 $atom:a9 $atom:a10 $atom:a11 $dihedral:d9a @dihedral:beta1 $atom:a9 $atom:a10 $atom:a11 $atom:a12 $dihedral:d9b @dihedral:beta2 $atom:a9 $atom:a10 $atom:a11 $atom:a12 $dihedral:d10a @dihedral:beta1 $atom:a10 $atom:a11 $atom:a12 $atom:a13 $dihedral:d10b @dihedral:beta2 $atom:a10 $atom:a11 $atom:a12 $atom:a13 $dihedral:d11a @dihedral:beta1 $atom:a11 $atom:a12 $atom:a13 $atom:a14 $dihedral:d11b @dihedral:beta2 $atom:a11 $atom:a12 $atom:a13 $atom:a14 $dihedral:d12a @dihedral:beta1 $atom:a12 $atom:a13 $atom:a14 $atom:a15 $dihedral:d12b @dihedral:beta2 $atom:a12 $atom:a13 $atom:a14 $atom:a15 $dihedral:d13 @dihedral:turn4 $atom:a13 $atom:a14 $atom:a15 $atom:a16 $dihedral:d14 @dihedral:turn5 $atom:a14 $atom:a15 $atom:a16 $atom:a17 $dihedral:d15a @dihedral:alpha1 $atom:a15 $atom:a16 $atom:a17 $atom:a18 $dihedral:d15b @dihedral:alpha2 $atom:a15 $atom:a16 $atom:a17 $atom:a18 $dihedral:d16a @dihedral:alpha1 $atom:a16 $atom:a17 $atom:a18 $atom:a19 $dihedral:d16b @dihedral:alpha2 $atom:a16 $atom:a17 $atom:a18 $atom:a19 $dihedral:d17a @dihedral:alpha1 $atom:a17 $atom:a18 $atom:a19 $atom:a20 $dihedral:d17b @dihedral:alpha2 $atom:a17 $atom:a18 $atom:a19 $atom:a20 $dihedral:d18a @dihedral:alpha1 $atom:a18 $atom:a19 $atom:a20 $atom:a21 $dihedral:d18b @dihedral:alpha2 $atom:a18 $atom:a19 $atom:a20 $atom:a21 $dihedral:d19a @dihedral:alpha1 $atom:a19 $atom:a20 $atom:a21 $atom:a22 $dihedral:d19b @dihedral:alpha2 $atom:a19 $atom:a20 $atom:a21 $atom:a22 $dihedral:d20a @dihedral:alpha1 $atom:a20 $atom:a21 $atom:a22 $atom:a23 $dihedral:d20b @dihedral:alpha2 $atom:a20 $atom:a21 $atom:a22 $atom:a23 $dihedral:d21a @dihedral:alpha1 $atom:a21 $atom:a22 $atom:a23 $atom:a24 $dihedral:d21b @dihedral:alpha2 $atom:a21 $atom:a22 $atom:a23 $atom:a24 $dihedral:d22a @dihedral:alpha1 $atom:a22 $atom:a23 $atom:a24 $atom:a25 $dihedral:d22b @dihedral:alpha2 $atom:a22 $atom:a23 $atom:a24 $atom:a25 $dihedral:d23a @dihedral:alpha1 $atom:a23 $atom:a24 $atom:a25 $atom:a26 $dihedral:d23b @dihedral:alpha2 $atom:a23 $atom:a24 $atom:a25 $atom:a26 $dihedral:d24a @dihedral:alpha1 $atom:a24 $atom:a25 $atom:a26 $atom:a27 $dihedral:d24b @dihedral:alpha2 $atom:a24 $atom:a25 $atom:a26 $atom:a27 } # All consecutively bonded triplets of atoms same 3-body bond-angle # interaction parameters. Of coarse, we could specify them all explicitly # (as we did for the dihedrals above), but I wanted to show how to specify # angles by atom type instead. (You can do this for dihedrals & impropers # also.) # angle-Type atom-Type atom-Type atom-Type bond-Type bond-Type write_once("Data Angles By Type") { @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* } # (The "*" is a wildcard character. I use "*" to denote any atom-type or # bond-type which is defined within the current namespace: 1beadUnfrustrated) # 2-body (non-bonded) interactions: # # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) # # i j pairstylename eps sig K L # write_once("In Settings") { pair_coeff @atom:B @atom:B lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 pair_coeff @atom:B @atom:L lj/charmm/coul/charmm/inter 0.5833333333 1.0 1 0 pair_coeff @atom:B @atom:N lj/charmm/coul/charmm/inter 0.6666666667 1.0 1 0 pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 0.1666666667 1.0 1 1 pair_coeff @atom:L @atom:N lj/charmm/coul/charmm/inter 0.25 1.0 1 0 pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 0.3333333333 1.0 1 0 } # 2-body (bonded) interactions: # # Ubond(r) = (k/2)*(r-0)^2 # # The corresponding command is: # # bond-Type bondstylename k r0 write_once("In Settings") { bond_coeff @bond:backbone harmonic 100.0 1.0 } # 3-body interactions in this example are listed by atomType and bondType # The atomIDs involved are determined automatically. The forumula used is: # # Uangle(theta) = (k/2)*(theta-theta0)^2 # (k in kcal/mol/rad^2, theta0 in degrees) # # angle-Type anglestylename k theta0 write_once("In Settings") { angle_coeff @angle:backbone harmonic 13.3333333333 105.0 } # 4-body interactions in this example are listed by atomType and bondType # The atomIDs involved are determined automatically. The forumula used is: # # Udihedral(phi) = K * (1 + cos(n*phi - d)) # # The d parameter is in degrees, K is in kcal/mol/rad^2. # # The corresponding command is: # # dihedral_coeff dihedralType dihedralstylename K n d w # ("w" is the weight for 1-4 pair interactions, which we set to 0) # NOTE: Currently, dihedral_coeff charmm does not allow non-integer d # parameters. I'm hoping this will be fixed eventually. write_once("In Settings") { # Correct version: #dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57.2957795 0.0 # Replacing with dihedral_coeff @dihedral:alpha1 charmm -1.5 1 57 0.0 # Correct version: #dihedral_coeff @dihedral:alpha2 charmm 0.375 2 114.591559 0.0 # Replacing with dihedral_coeff @dihedral:alpha2 charmm 0.375 2 115 0.0 dihedral_coeff @dihedral:beta1 charmm -1.5 1 180 0.0 dihedral_coeff @dihedral:beta2 charmm 0.375 2 360 0.0 dihedral_coeff @dihedral:turn1 charmm -3.0 1 90 0.0 # Correct version: # dihedral_coeff @dihedral:turn2 charmm -3.0 1 11.4591559 0.0 # Replacing with dihedral_coeff @dihedral:turn2 charmm -3.0 1 11 0.0 dihedral_coeff @dihedral:turn3 charmm -3.0 1 -90 0.0 dihedral_coeff @dihedral:turn4 charmm 0.0 1 0 0.0 dihedral_coeff @dihedral:turn5 charmm 0.0 1 0 0.0 } write_once("In Settings") { # Optional: define the atoms in the "proteins" group group proteins type @atom:B group proteins type @atom:L group proteins type @atom:N } # LAMMPS has many available force field styles (and atom styles). # Here, we pick the ones which work well for this molecular model: write_once("In Init") { # --- Default options for the "1BeadUnfrustrated" protein model --- # --- (These can be overridden later.) --- units lj atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid charmm pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) } } # 1beadUnfrustrated 1beadUnfrustrated_variants.lt000066400000000000000000000040731505070741300470420ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_filesimport "1beadUnfrustrated.lt" # Alternate starting conformation (same molecule): 1beadUnfolded inherits 1beadUnfrustrated { # This molecule "inherits" all of its features from "1beadUnfrustrated" # Here we override the atomic positions with new coordinates: # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { $atom:a1 $mol @atom:L 0.0 -2.4 1.7 -0.0 $atom:a2 $mol @atom:B 0.0 -1.8 1.7 0.8 $atom:a3 $mol @atom:L 0.0 -1.2 2.5 0.8 $atom:a4 $mol @atom:B 0.0 -0.6 2.5 -0.0 $atom:a5 $mol @atom:L 0.0 0.0 1.7 -0.0 $atom:a6 $mol @atom:B 0.0 0.6 1.7 0.8 $atom:a7 $mol @atom:N 0.0 1.2 2.5 0.8 $atom:a8 $mol @atom:N 0.0 1.8 2.5 -0.0 $atom:a9 $mol @atom:B 0.0 2.4 1.7 -0.0 $atom:a10 $mol @atom:L 0.0 3.0 1.7 -0.8 $atom:a11 $mol @atom:B 0.0 3.0 0.7 -0.8 $atom:a12 $mol @atom:L 0.0 3.0 0.1 -0.0 $atom:a13 $mol @atom:B 0.0 3.8 -0.5 -0.0 $atom:a14 $mol @atom:L 0.0 3.8 -1.1 -0.8 $atom:a15 $mol @atom:N 0.0 3.0 -1.7 -0.8 $atom:a16 $mol @atom:N 0.0 3.0 -1.7 0.2 $atom:a17 $mol @atom:N 0.0 2.4 -2.5 0.2 $atom:a18 $mol @atom:B 0.0 1.8 -2.5 -0.6 $atom:a19 $mol @atom:B 0.0 1.2 -1.7 -0.6 $atom:a20 $mol @atom:L 0.0 0.6 -1.7 0.2 $atom:a21 $mol @atom:L 0.0 -0.0 -2.5 0.2 $atom:a22 $mol @atom:B 0.0 -0.6 -2.5 -0.6 $atom:a23 $mol @atom:B 0.0 -1.2 -1.7 -0.6 $atom:a24 $mol @atom:L 0.0 -1.8 -1.7 0.2 $atom:a25 $mol @atom:L 0.0 -2.4 -2.5 0.2 $atom:a26 $mol @atom:B 0.0 -3.0 -2.5 -0.6 $atom:a27 $mol @atom:L 0.0 -3.6 -1.7 -0.6 } } # 1beadUnfolded chaperonin.lt000066400000000000000000000021641505070741300436750ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files# Here we define a trivial molecule containing only one particle. Chaperonin { # atomID molID atomType charge x y z write("Data Atoms") { $atom:C $mol @atom:C 0.0 0.0 0.0 0.0 } write_once("Data Masses") { @atom:C 100.0 } write_once("In Settings") { # If for some reason there are multiple chaperones present, # I assume that they interact repulsively (hence, L=0) # i j epsilon sigma K L pair_coeff @atom:C @atom:C lj/charmm/coul/charmm/inter 1.0 6.0 1 0 # Optional: define the atoms in the "chaperonins" group: # (Defining a group for the chaperone makes it easy to immobilize it later.) group chaperonins type @atom:C } # Specify which pair_styles, and atom styles work well with # this model. (Again this can be overridden later.) write_once("In Init") { units lj atom_style full pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 11.0 12.0 } } # Chaperonin # We have not specified how this particle interacts with other particles # besides itself. Later on you must do this. generate_tables/000077500000000000000000000000001505070741300443275ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_filescalc_chaperone_table.py000077500000000000000000000057371505070741300510150ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files/generate_tables#!/usr/bin/env python3 # Calculate a table of pairwise energies and forces between atoms in the # protein and a chaperone provided in the supplemental materials section of: # AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # This is stored in a tabulated force field with a singularity at a distance R. # # To calculate the table for interaction between # ...the chaperone and a hydrophobic bead (2004 PNAS paper), use this table: # ./calc_chaperone_table.py 1.0 1.0 6.0 0.475 0.0 5.9 1181 # ...the chaperone and a hydrophilic bead (2004 PNAS paper), use this table: # ./calc_chaperone_table.py 1.0 1.0 6.0 0.0 0.0 5.9 1181 # ...the chaperone and a hydrophobic bead (2006 JMB paper), use this table: # ./calc_chaperone_table.py 1.0 1.0 3.0 0.60 3.1 8.0 981 True # ...the chaperone and a hydrophilic bead (2006 JMB paper), use this table: # ./calc_chaperone_table.py 1.0 1.0 3.0 0.0 3.1 8.0 981 True from math import * import sys def U(r, eps, sigma, R, h): #print('r='+str(r)+' eps='+str(eps)+' s='+str(sigma)+' R='+str(R)+' h='+str(h)) # Formula is undefined at r=0, but you can take the limit: if r <= 0: return 4.0*pi*R*R*4.0*eps*(pow((sigma/R), 12.0) - h*pow((sigma/R), 6.0)) xp = sigma/(r+R) xm = sigma/(r-R) term10 = pow(xm, 10.0) - pow(xp, 10.0) term4 = pow(xm, 4.0) - pow(xp, 4.0) return 4.0*pi*eps*(R/r) * (0.2*term10 - 0.5*h*term4) def F(r, eps, sigma, R, h): # Formula is undefined at r=0, but you can take the limit: if r <= 0: return 0.0 product_term_a = U(r, eps, sigma, R, h) / r ixp = (r+R)/sigma ixm = (r-R)/sigma dix_dr = 1.0/sigma term10 = (10.0/sigma)*(pow(ixm, -11.0) - pow(ixp, -11.0)) term4 = (4.0/sigma)*(pow(ixm, -5.0) - pow(ixp, -5.0)) product_term_b = 4.0*eps*pi*(R/r) * (0.2*term10 - 0.5*h*term4) return product_term_a + product_term_b class InputError(Exception): """ A generic exception object containing a string for error reporting. """ def __init__(self, err_msg): self.err_msg = err_msg def __str__(self): return self.err_msg def __repr__(self): return str(self) if len(sys.argv) < 8: sys.stderr.write("Error: expected 7 arguments:\n" "\n" "Usage: "+sys.argv[0]+" epsilon sigma R h rmin rmax N\n\n") sys.exit(-1) epsilon = float(sys.argv[1]) sigma = float(sys.argv[2]) R = float(sys.argv[3]) h = float(sys.argv[4]) rmin = float(sys.argv[5]) rmax = float(sys.argv[6]) N = int(sys.argv[7]) subtract_Urcut = False if len(sys.argv) == 9: subtract_Urcut = True rcut = rmax for i in range(0,N): r = rmin + i*(rmax-rmin)/(N-1) U_r = U(r, epsilon, sigma, R, h) F_r = F(r, epsilon, sigma, R, h) if subtract_Urcut: U_r -= U(rcut, epsilon, sigma, R, h) if (r >= rcut) or (i==N-1): U_r = 0.0 F_r = 0.0 print(str(i+1)+' '+str(r)+' '+str(U_r)+' '+str(F_r)) system.lt000066400000000000000000000031671505070741300430770ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_fileswrite_once("Data Boundary") { 0.0 20.0 xlo xhi 0.0 20.0 ylo yhi 0.0 20.0 zlo zhi } import "chaperonin.lt" import "1beadUnfrustrated_variants.lt" chaperinin = new Chaperonin # (hollow chaperonin, encloses protein) protein = new 1beadUnfolded # (unfolded conformation, unfrustrated protein) # Now define interactions between the "c" atom in the # chaperone and the "B", "L", "N" atoms in the protein: write_once("In Settings") { pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/B table table_chaperonin_h=0.dat CH_H0 pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/L table table_chaperonin_h=0.dat CH_H0 pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/N table table_chaperonin_h=0.dat CH_H0 # Note: In this example, the chaperone is playing the role of a repulsive wall # (confinement). To use a sticky chaperonin, replace the first line with this: # pair_coeff @atom:Chaperonin/C @atom:1beadUnfrustrated/B table table_chaperonin_h=0.475.dat CH_H0.475 } # LAMMPS has many available force field styles (and atom styles). # Here, we pick the ones which work well for this molecular model: write_once("In Init") { # --- Default options for the "1BeadUnfrustrated" protein model --- # --- (These can be overridden later.) --- units lj atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid charmm pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 table spline 1181 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) } table_chaperonin_h=0.475.dat000066400000000000000000001374541505070741300462120ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files# Interaction between a chaperonin wall and hydrophobic ("B") beads (h=0.475). # LAMMPS would crash unless I set the minimum radius to a positive value (not 0) CH_H0.475 N 1181 R 0.00000000001 5.9 1 0.00000000001 -0.018422088583 0.0 2 0.005 -0.0184221525389 2.55824082873e-05 3 0.01 -0.0184223444081 5.11654127471e-05 4 0.015 -0.018422664195 7.67496107175e-05 5 0.02 -0.0184231119071 0.000102335598797 6 0.025 -0.018423687555 0.000127923973785 7 0.03 -0.0184243911519 0.000153515332637 8 0.035 -0.0184252227143 0.000179110272379 9 0.04 -0.0184261822615 0.000204709390236 10 0.045 -0.0184272698161 0.000230313283607 11 0.05 -0.0184284854033 0.000255922550119 12 0.055 -0.0184298290516 0.000281537787625 13 0.06 -0.0184313007922 0.000307159594253 14 0.065 -0.0184329006595 0.000332788568419 15 0.07 -0.0184346286908 0.000358425308862 16 0.075 -0.0184364849265 0.000384070414671 17 0.08 -0.0184384694099 0.000409724485298 18 0.085 -0.0184405821873 0.000435388120601 19 0.09 -0.018442823308 0.000461061920867 20 0.095 -0.0184451928244 0.000486746486835 21 0.1 -0.0184476907918 0.000512442419724 22 0.105 -0.0184503172686 0.00053815032126 23 0.11 -0.018453072316 0.000563870793707 24 0.115 -0.0184559559985 0.00058960443989 25 0.12 -0.0184589683834 0.000615351863219 26 0.125 -0.0184621095411 0.000641113667723 27 0.13 -0.018465379545 0.000666890458074 28 0.135 -0.0184687784716 0.000692682839612 29 0.14 -0.0184723064004 0.000718491418378 30 0.145 -0.0184759634138 0.000744316801133 31 0.15 -0.0184797495974 0.000770159595394 32 0.155 -0.0184836650398 0.000796020409456 33 0.16 -0.0184877098326 0.000821899852421 34 0.165 -0.0184918840704 0.000847798534223 35 0.17 -0.018496187851 0.000873717065662 36 0.175 -0.0185006212752 0.000899656058423 37 0.18 -0.0185051844467 0.000925616125112 38 0.185 -0.0185098774726 0.000951597879278 39 0.19 -0.0185147004627 0.000977601935442 40 0.195 -0.0185196535301 0.00100362890913 41 0.2 -0.018524736791 0.00102967941688 42 0.205 -0.0185299503645 0.00105575407632 43 0.21 -0.018535294373 0.00108185350613 44 0.215 -0.0185407689419 0.00110797832612 45 0.22 -0.0185463741997 0.00113412915723 46 0.225 -0.0185521102779 0.00116030662158 47 0.23 -0.0185579773113 0.00118651134249 48 0.235 -0.0185639754378 0.00121274394448 49 0.24 -0.0185701047983 0.00123900505337 50 0.245 -0.0185763655369 0.00126529529622 51 0.25 -0.0185827578008 0.00129161530144 52 0.255 -0.0185892817405 0.00131796569874 53 0.26 -0.0185959375095 0.00134434711924 54 0.265 -0.0186027252645 0.00137076019543 55 0.27 -0.0186096451653 0.00139720556125 56 0.275 -0.018616697375 0.00142368385209 57 0.28 -0.0186238820597 0.00145019570482 58 0.285 -0.018631199389 0.00147674175783 59 0.29 -0.0186386495354 0.00150332265107 60 0.295 -0.0186462326747 0.00152993902605 61 0.3 -0.0186539489859 0.00155659152589 62 0.305 -0.0186617986512 0.00158328079535 63 0.31 -0.0186697818562 0.00161000748085 64 0.315 -0.0186778987894 0.00163677223051 65 0.32 -0.018686149643 0.00166357569418 66 0.325 -0.018694534612 0.00169041852345 67 0.33 -0.0187030538949 0.00171730137172 68 0.335 -0.0187117076935 0.0017442248942 69 0.34 -0.0187204962128 0.00177118974793 70 0.345 -0.018729419661 0.00179819659187 71 0.35 -0.0187384782498 0.00182524608685 72 0.355 -0.018747672194 0.00185233889566 73 0.36 -0.018757001712 0.00187947568307 74 0.365 -0.0187664670253 0.00190665711585 75 0.37 -0.0187760683587 0.0019338838628 76 0.375 -0.0187858059405 0.00196115659479 77 0.38 -0.0187956800024 0.00198847598479 78 0.385 -0.0188056907793 0.00201584270792 79 0.39 -0.0188158385095 0.00204325744145 80 0.395 -0.0188261234348 0.00207072086484 81 0.4 -0.0188365458004 0.00209823365979 82 0.405 -0.0188471058549 0.00212579651027 83 0.41 -0.0188578038501 0.00215341010252 84 0.415 -0.0188686400416 0.00218107512514 85 0.42 -0.0188796146882 0.00220879226907 86 0.425 -0.0188907280523 0.00223656222766 87 0.43 -0.0189019803997 0.00226438569667 88 0.435 -0.0189133719996 0.00229226337435 89 0.44 -0.0189249031249 0.00232019596142 90 0.445 -0.0189365740519 0.00234818416114 91 0.45 -0.0189483850604 0.00237622867935 92 0.455 -0.0189603364338 0.00240433022447 93 0.46 -0.0189724284589 0.00243248950756 94 0.465 -0.0189846614263 0.00246070724235 95 0.47 -0.0189970356299 0.00248898414528 96 0.475 -0.0190095513675 0.00251732093553 97 0.48 -0.0190222089403 0.00254571833504 98 0.485 -0.0190350086531 0.00257417706858 99 0.49 -0.0190479508144 0.00260269786377 100 0.495 -0.0190610357364 0.00263128145108 101 0.5 -0.0190742637348 0.00265992856393 102 0.505 -0.0190876351291 0.0026886399387 103 0.51 -0.0191011502425 0.00271741631474 104 0.515 -0.0191148094019 0.00274625843445 105 0.52 -0.0191286129377 0.00277516704329 106 0.525 -0.0191425611844 0.00280414288981 107 0.53 -0.0191566544799 0.00283318672573 108 0.535 -0.0191708931662 0.00286229930593 109 0.54 -0.0191852775888 0.00289148138852 110 0.545 -0.0191998080972 0.00292073373487 111 0.55 -0.0192144850445 0.00295005710962 112 0.555 -0.0192293087879 0.00297945228079 113 0.56 -0.0192442796883 0.00300892001972 114 0.565 -0.0192593981104 0.00303846110121 115 0.57 -0.0192746644228 0.00306807630348 116 0.575 -0.0192900789982 0.00309776640827 117 0.58 -0.0193056422131 0.00312753220084 118 0.585 -0.0193213544477 0.00315737447002 119 0.59 -0.0193372160865 0.00318729400826 120 0.595 -0.0193532275179 0.00321729161167 121 0.6 -0.0193693891341 0.00324736808004 122 0.605 -0.0193857013315 0.00327752421692 123 0.61 -0.0194021645104 0.00330776082963 124 0.615 -0.0194187790753 0.00333807872931 125 0.62 -0.0194355454345 0.00336847873097 126 0.625 -0.0194524640008 0.00339896165353 127 0.63 -0.0194695351906 0.00342952831985 128 0.635 -0.0194867594249 0.00346017955681 129 0.64 -0.0195041371285 0.00349091619529 130 0.645 -0.0195216687306 0.00352173907028 131 0.65 -0.0195393546644 0.00355264902089 132 0.655 -0.0195571953673 0.0035836468904 133 0.66 -0.0195751912812 0.0036147335263 134 0.665 -0.019593342852 0.00364590978035 135 0.67 -0.0196116505298 0.00367717650862 136 0.675 -0.0196301147693 0.00370853457151 137 0.68 -0.0196487360292 0.00373998483385 138 0.685 -0.0196675147727 0.0037715281649 139 0.69 -0.0196864514674 0.00380316543841 140 0.695 -0.0197055465851 0.00383489753267 141 0.7 -0.0197248006022 0.00386672533057 142 0.705 -0.0197442139994 0.00389864971962 143 0.71 -0.0197637872619 0.00393067159203 144 0.715 -0.0197835208793 0.00396279184472 145 0.72 -0.0198034153458 0.00399501137941 146 0.725 -0.0198234711601 0.00402733110266 147 0.73 -0.0198436888254 0.00405975192588 148 0.735 -0.0198640688494 0.00409227476545 149 0.74 -0.0198846117446 0.00412490054269 150 0.745 -0.0199053180279 0.004157630184 151 0.75 -0.0199261882211 0.00419046462082 152 0.755 -0.0199472228503 0.00422340478976 153 0.76 -0.0199684224468 0.00425645163261 154 0.765 -0.019989787546 0.00428960609639 155 0.77 -0.0200113186887 0.00432286913342 156 0.775 -0.0200330164199 0.00435624170138 157 0.78 -0.0200548812898 0.00438972476334 158 0.785 -0.0200769138533 0.00442331928783 159 0.79 -0.0200991146701 0.00445702624889 160 0.795 -0.0201214843048 0.00449084662613 161 0.8 -0.020144023327 0.00452478140479 162 0.805 -0.0201667323112 0.00455883157576 163 0.81 -0.0201896118368 0.0045929981357 164 0.815 -0.0202126624882 0.00462728208704 165 0.82 -0.020235884855 0.00466168443808 166 0.825 -0.0202592795316 0.00469620620299 167 0.83 -0.0202828471177 0.00473084840195 168 0.835 -0.0203065882181 0.00476561206114 169 0.84 -0.0203305034425 0.00480049821283 170 0.845 -0.0203545934061 0.00483550789544 171 0.85 -0.0203788587291 0.00487064215359 172 0.855 -0.020403300037 0.00490590203817 173 0.86 -0.0204279179606 0.00494128860638 174 0.865 -0.020452713136 0.00497680292184 175 0.87 -0.0204776862045 0.00501244605461 176 0.875 -0.020502837813 0.00504821908124 177 0.88 -0.0205281686136 0.00508412308491 178 0.885 -0.020553679264 0.00512015915539 179 0.89 -0.0205793704271 0.0051563283892 180 0.895 -0.0206052427716 0.0051926318896 181 0.9 -0.0206312969716 0.00522907076671 182 0.905 -0.0206575337068 0.00526564613755 183 0.91 -0.0206839536624 0.00530235912611 184 0.915 -0.0207105575293 0.00533921086343 185 0.92 -0.0207373460042 0.00537620248763 186 0.925 -0.0207643197892 0.00541333514403 187 0.93 -0.0207914795926 0.0054506099852 188 0.935 -0.020818826128 0.00548802817101 189 0.94 -0.0208463601151 0.00552559086871 190 0.945 -0.0208740822795 0.00556329925304 191 0.95 -0.0209019933525 0.00560115450624 192 0.955 -0.0209300940713 0.00563915781816 193 0.96 -0.0209583851794 0.00567731038631 194 0.965 -0.020986867426 0.00571561341599 195 0.97 -0.0210155415663 0.00575406812027 196 0.975 -0.021044408362 0.00579267572016 197 0.98 -0.0210734685804 0.00583143744461 198 0.985 -0.0211027229954 0.00587035453065 199 0.99 -0.0211321723867 0.00590942822342 200 0.995 -0.0211618175407 0.00594865977625 201 1.0 -0.0211916592497 0.00598805045079 202 1.005 -0.0212216983125 0.00602760151701 203 1.01 -0.0212519355343 0.00606731425336 204 1.015 -0.0212823717267 0.00610718994679 205 1.02 -0.0213130077075 0.00614722989286 206 1.025 -0.0213438443015 0.00618743539581 207 1.03 -0.0213748823396 0.00622780776866 208 1.035 -0.0214061226595 0.00626834833326 209 1.04 -0.0214375661055 0.00630905842043 210 1.045 -0.0214692135285 0.00634993936999 211 1.05 -0.0215010657862 0.00639099253086 212 1.055 -0.0215331237431 0.00643221926118 213 1.06 -0.0215653882704 0.00647362092835 214 1.065 -0.0215978602462 0.00651519890914 215 1.07 -0.0216305405556 0.0065569545898 216 1.075 -0.0216634300906 0.00659888936611 217 1.08 -0.0216965297501 0.00664100464349 218 1.085 -0.0217298404402 0.00668330183711 219 1.09 -0.0217633630741 0.00672578237194 220 1.095 -0.0217970985719 0.00676844768288 221 1.1 -0.0218310478613 0.00681129921484 222 1.105 -0.0218652118769 0.00685433842285 223 1.11 -0.0218995915607 0.00689756677211 224 1.115 -0.0219341878623 0.00694098573816 225 1.12 -0.0219690017383 0.0069845968069 226 1.125 -0.022004034153 0.00702840147476 227 1.13 -0.0220392860782 0.00707240124874 228 1.135 -0.0220747584932 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-4742.45166023 1077 5.38 311.432700984 -5183.20703007 1078 5.385 338.542788186 -5668.67494529 1079 5.39 368.202179507 -6203.80005377 1080 5.395 400.672744018 -6794.12065257 1081 5.4 436.245684759 -7445.84572074 1082 5.405 475.24510682 -8165.94271045 1083 5.41 518.032054593 -8962.23770766 1084 5.415 565.009084574 -9843.52983097 1085 5.42 616.625450212 -10819.7220392 1086 5.425 673.382986997 -11901.9708721 1087 5.43 735.842799605 -13102.8580625 1088 5.435 804.63286882 -14436.5874481 1089 5.44 880.456714455 -15919.2111828 1090 5.445 964.103272175 -17568.8899241 1091 5.45 1056.45816742 -19406.1924747 1092 5.455 1158.5165993 -21454.4412936 1093 5.46 1271.39808224 -23740.1114163 1094 5.465 1396.36333377 -26293.2916416 1095 5.47 1534.83364542 -29148.2184174 1096 5.475 1688.41312989 -32343.8947285 1097 5.48 1858.91430495 -35924.8085125 1098 5.485 2048.38755344 -39941.7677902 1099 5.49 2259.15509234 -44452.8728701 1100 5.495 2493.85019506 -49524.6497873 1101 5.5 2755.46254268 -55233.3736945 1102 5.505 3047.39073711 -61666.616398 1103 5.51 3373.50319557 -68925.0588203 1104 5.515 3738.20886949 -77124.6171126 1105 5.52 4146.5394972 -86398.9407376 1106 5.525 4604.24542007 -96902.3524517 1107 5.53 5117.90737492 -108813.314199 1108 5.535 5695.06713732 -122338.52003 1109 5.54 6344.38044627 -137717.737992 1110 5.545 7075.79631164 -155229.548338 1111 5.55 7900.76761787 -175198.156456 1112 5.555 8832.49892104 -198001.497004 1113 5.56 9886.23853195 -224080.892415 1114 5.565 11079.6234321 -253952.586497 1115 5.57 12433.0873442 -288221.54474 1116 5.575 13970.3444496 -327598.000683 1117 5.58 15718.9639006 -372917.336362 1118 5.585 17711.0535455 -425164.019948 1119 5.59 19984.0753011 -485500.491894 1120 5.595 22581.8195717 -555302.100981 1121 5.6 25555.5722525 -636199.454754 1122 5.605 28965.5154724 -730129.879058 1123 5.61 32882.4127048 -839400.097247 1124 5.615 37389.6406876 -966762.764619 1125 5.62 42585.6453685 -1115510.15847 1126 5.625 48586.9176207 -1289589.16849 1127 5.63 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-136653799.897 1153 5.76 4128170.65016 -171313840.077 1154 5.765 5091272.07333 -215792744.495 1155 5.77 6307548.29223 -273176998.31 1156 5.775 7851398.52158 -347623759.363 1157 5.78 9821503.74726 -444768835.455 1158 5.785 12349580.5127 -572304762.479 1159 5.79 15612604.744 -740806327.342 1160 5.795 19850012.3018 -964919124.004 1161 5.8 25388097.1921 -1265085490.72 1162 5.805 32674911.255 -1670073366.45 1163 5.81 42330627.3386 -2220716617.13 1164 5.815 55220893.742 -2975502155.22 1165 5.82 72564721.5485 -4019002953.22 1166 5.825 96094798.4335 -5474746758.15 1167 5.83 128298297.388 -7525081897.32 1168 5.835 172782757.396 -10442221387.6 1169 5.84 234838762.891 -14637386017.7 1170 5.845 322316442.616 -20739670704.4 1171 5.85 447009526.718 -29724465089.5 1172 5.855 626872755.056 -43125823862.6 1173 5.86 889629660.718 -63393502739.0 1174 5.865 1278740106.83 -94503868935.1 1175 5.87 1863446791.23 -1.43025101229e+11 1176 5.875 2756012237.96 -2.20012469835e+11 1177 5.88 4141901662.1 -3.44454801129e+11 1178 5.885 6333810219.82 -5.49690750348e+11 1179 5.89 9870702215.02 -8.95661856872e+11 1180 5.895 15704120493.1 -1.49296797827e+12 1181 5.9 25558689542.6 -2.55153879404e+12 table_chaperonin_h=0.dat000066400000000000000000001455471505070741300456760ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin/moltemplate_files# Interaction between a chaperonin wall and hydrophilic beads (type L or N, h=0) CH_H0 N 1181 R 0.00000000001 5.9 1 0.00000000001 8.31299178857e-07 0.0 2 0.005 8.31311879342e-07 -5.08022586688e-09 3 0.01 8.31349981758e-07 -1.01608369733e-08 4 0.015 8.31413488996e-07 -1.52422186449e-08 5 0.02 8.31502405871e-07 -2.03247562721e-08 6 0.025 8.31616739127e-07 -2.54088353865e-08 7 0.03 8.31756497437e-07 -3.04948417048e-08 8 0.035 8.319216914e-07 -3.55831611709e-08 9 0.04 8.32112333547e-07 -4.06741800058e-08 10 0.045 8.32328438343e-07 -4.57682847516e-08 11 0.05 8.32570022183e-07 -5.08658623183e-08 12 0.055 8.328371034e-07 -5.59673000292e-08 13 0.06 8.33129702263e-07 -6.10729856679e-08 14 0.065 8.33447840983e-07 -6.61833075238e-08 15 0.07 8.33791543713e-07 -7.12986544391e-08 16 0.075 8.34160836552e-07 -7.64194158551e-08 17 0.08 8.34555747546e-07 -8.15459818584e-08 18 0.085 8.34976306696e-07 -8.66787432278e-08 19 0.09 8.35422545957e-07 -9.18180914814e-08 20 0.095 8.35894499243e-07 -9.69644189231e-08 21 0.1 8.36392202433e-07 -1.0211811869e-07 22 0.105 8.36915693374e-07 -1.07279584798e-07 23 0.11 8.37465011883e-07 -1.12449212192e-07 24 0.115 8.38040199757e-07 -1.17627396792e-07 25 0.12 8.38641300774e-07 -1.22814535539e-07 26 0.125 8.392683607e-07 -1.28011026445e-07 27 0.13 8.39921427291e-07 -1.33217268641e-07 28 0.135 8.40600550305e-07 -1.38433662423e-07 29 0.14 8.41305781504e-07 -1.43660609303e-07 30 0.145 8.42037174658e-07 -1.48898512057e-07 31 0.15 8.42794785557e-07 -1.54147774771e-07 32 0.155 8.43578672015e-07 -1.59408802894e-07 33 0.16 8.44388893873e-07 -1.64682003285e-07 34 0.165 8.45225513015e-07 -1.69967784262e-07 35 0.17 8.46088593367e-07 -1.75266555654e-07 36 0.175 8.46978200908e-07 -1.80578728847e-07 37 0.18 8.4789440368e-07 -1.85904716839e-07 38 0.185 8.48837271792e-07 -1.91244934288e-07 39 0.19 8.49806877432e-07 -1.96599797561e-07 40 0.195 8.50803294874e-07 -2.01969724788e-07 41 0.2 8.51826600486e-07 -2.07355135913e-07 42 0.205 8.52876872743e-07 -2.12756452745e-07 43 0.21 8.5395419223e-07 -2.18174099007e-07 44 0.215 8.55058641658e-07 -2.23608500394e-07 45 0.22 8.56190305871e-07 -2.29060084623e-07 46 0.225 8.57349271858e-07 -2.34529281482e-07 47 0.23 8.5853562876e-07 -2.40016522891e-07 48 0.235 8.59749467885e-07 -2.4552224295e-07 49 0.24 8.60990882715e-07 -2.51046877993e-07 50 0.245 8.62259968921e-07 -2.56590866647e-07 51 0.25 8.63556824372e-07 -2.62154649881e-07 52 0.255 8.64881549149e-07 -2.67738671065e-07 53 0.26 8.66234245555e-07 -2.73343376025e-07 54 0.265 8.67615018129e-07 -2.78969213098e-07 55 0.27 8.69023973658e-07 -2.84616633187e-07 56 0.275 8.70461221189e-07 -2.90286089823e-07 57 0.28 8.71926872044e-07 -2.95978039217e-07 58 0.285 8.73421039834e-07 -3.0169294032e-07 59 0.29 8.74943840469e-07 -3.07431254881e-07 60 0.295 8.76495392179e-07 -3.13193447505e-07 61 0.3 8.7807581552e-07 -3.18979985713e-07 62 0.305 8.79685233396e-07 -3.24791340003e-07 63 0.31 8.8132377107e-07 -3.30627983906e-07 64 0.315 8.82991556179e-07 -3.36490394052e-07 65 0.32 8.84688718753e-07 -3.42379050225e-07 66 0.325 8.86415391229e-07 -3.48294435432e-07 67 0.33 8.88171708466e-07 -3.54237035959e-07 68 0.335 8.89957807764e-07 -3.60207341438e-07 69 0.34 8.91773828877e-07 -3.66205844906e-07 70 0.345 8.93619914037e-07 -3.72233042875e-07 71 0.35 8.95496207963e-07 -3.78289435392e-07 72 0.355 8.97402857887e-07 -3.84375526106e-07 73 0.36 8.99340013567e-07 -3.90491822333e-07 74 0.365 9.01307827305e-07 -3.96638835124e-07 75 0.37 9.0330645397e-07 -4.02817079329e-07 76 0.375 9.05336051015e-07 -4.09027073668e-07 77 0.38 9.07396778494e-07 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5.425 703.57908462 -12106.4659962 1087 5.43 767.0836459 -13316.3401164 1088 5.435 836.964588164 -14659.5372095 1089 5.44 913.927910152 -16152.1397986 1090 5.445 998.765183767 -17812.3411276 1091 5.45 1092.36483954 -19660.7449851 1092 5.455 1195.72506302 -21720.7114182 1093 5.46 1309.96854996 -24018.7558713 1094 5.465 1436.35940883 -26585.0106144 1095 5.47 1576.32254765 -29453.7588927 1096 5.475 1731.46593848 -32664.0541036 1097 5.48 1903.60622026 -36260.4385302 1098 5.485 2094.79817923 -40293.7788208 1099 5.49 2307.36874045 -44822.2385774 1100 5.495 2543.95621436 -49912.4122166 1101 5.5 2807.55567471 -55640.6488261 1102 5.505 3101.57150066 -62094.6002142 1103 5.51 3429.87830306 -69375.0339383 1104 5.515 3796.89167797 -77597.9600438 1105 5.52 4207.65049744 -86897.1298384 1106 5.525 4667.91276723 -97426.976642 1107 5.53 5184.26746489 -109366.082529 1108 5.535 5764.26523328 -122921.272189 1109 5.54 6416.57136028 -138332.455868 1110 5.545 7151.14514692 -155878.368733 1111 5.55 7979.45057787 -175883.38511 1112 5.555 8914.70419213 -198725.624049 1113 5.56 9972.16724736 -224846.609452 1114 5.565 11169.4907256 -254762.805471 1115 5.57 12527.1235034 -289079.418826 1116 5.575 14068.7961785 -328506.947433 1117 5.58 15822.095705 -373881.063382 1118 5.585 17819.1492531 -426186.553416 1119 5.59 20097.4397323 -486586.208276 1120 5.595 22700.7803778 -556455.762347 1121 5.6 25680.48194 -637426.248155 1122 5.605 29096.7536364 -731435.460488 1123 5.61 33020.3884938 -840790.640792 1124 5.615 37534.795529 -968245.017485 1125 5.62 42738.4559856 -1117091.50268 1126 5.625 48747.8993768 -1291277.69016 1127 5.63 55701.3183864 -1495547.37524 1128 5.635 63762.9710814 -1735615.19174 1129 5.64 73128.5560849 -2018382.72409 1130 5.645 84031.7935812 -2352206.71961 1131 5.65 96752.5051511 -2747232.95284 1132 5.655 111626.562261 -3215813.08417 1133 5.66 129058.17172 -3773026.78288 1134 5.665 149535.09312 -4437337.81351 1135 5.67 173647.546875 -5231421.20537 1136 5.675 202111.783487 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run.in.min000066400000000000000000000005031505070741300374120ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin# -- Init section -- include system.in.init # -- Atom definition section -- read_data system.data # -- Settings Section -- include system.in.settings # -- Run section -- dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz minimize 1.0e-5 1.0e-7 500 2000 write_data system_after_min.data run.in.nvt000066400000000000000000000025201505070741300374370ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated+chaperonin# -- Init Section -- include system.in.init # -- Atom Definition Section -- # I you want to be careful, you can minimize the system first. # (Try using "run.in.min" and uncomment the line below.) # read_data system_after_min.data read_data system.data # -- Settings Section -- include system.in.settings # -- Run Section -- timestep 0.025 dump 1 all custom 50 traj_nvt.lammpstrj id mol type x y z ix iy iz # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # Keep the chaperonin fixed. Only let the protein move. fix fxlan proteins langevin 0.39 0.39 1.0 48279 fix fxnve proteins nve # Notes: # The temperature is in reduced units and is set to 0.39 # which is the folding temperature for the unfrustrated protein. # The inverse-damping-rate "damp" (which has units of time) is set to 1.0, # as it was in the paper. (Hopefully folding times should be similar.) # (See http://lammps.sandia.gov/doc/fix_langevin.html) thermo_style custom step temp pe etotal press vol epair ebond eangle edihed thermo_modify norm no #(report total energy not energy / num_atoms) thermo 50 #(time interval for printing out "thermo" data) #restart 100000000 restart_nvt run 5000 write_data system_after_nvt.data moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/000077500000000000000000000000001505070741300334335ustar00rootroot00000000000000README.txt000066400000000000000000000015751505070741300350620ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated# This directory demonstrates how to run a short simulation of # the "unfrustrated" coarse-grained protein model used in: # AI Jewett, A Baumketner and J-E Shea, PNAS, 101 (36), 13192-13197, (2004) # (http://www.pnas.org/content/101/36/13192) # # During this short simulation (run.in.nvt) the protein evolves # from an unfolded initial conformation to the folded state. # # -------- REQUIREMENTS: --------- # 1) These examples require additional features and bug fixes for LAMMPS. # be sure to download and copy the "additional_lammps_code" from # http://moltemplate.org (upper-left corner menu) # 2) Unpack it # 3) copy the .cpp and .h files to the src folding of your lammps installation. # 4) Compile LAMMPS. ------------- Instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. step 1) README_setup.sh step2) README_run.sh README_run.sh000077500000000000000000000016141505070741300355360ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated# You would probably run lammps this way: # # lmp_ubuntu -i run.in.nvt # The files "run.in.min", and "run.in.nvt" are LAMMPS input scripts which refer # to the input scripts & data files you created earlier when you ran moltemplate # system.in.init, system.in.settings, system.data # ----------------------------------- LAMMPS_COMMAND="lmp_mpi" # Here "$LAMMPS_BINARY" is the name of the command you use to invoke lammps # (such as lmp_ubuntu, lmp_mac_mpi, lmp_cygwin etc...). Change if necessary. # Run lammps using the following 3 commands: "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) "$LAMMPS_COMMAND" -i run.in.nvt # production run # Alternately, if you have MPI installed, try something like this: #NUMPROCS=4 #mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.min # minimize (OPTIONAL) #mpirun -np $NUMPROCS "$LAMMPS_COMMAND" -i run.in.nvt # production run README_setup.sh000077500000000000000000000012661505070741300360750ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh -overlay-dihedrals system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055311505070741300371510ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) images/000077500000000000000000000000001505070741300346215ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustratedunfrustrated_t=0tau_LR.jpg000066400000000000000000000170121505070741300416610ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1bead+chaperone/unfrustrated/imagesJFIFHHC     C " ; !1A"Q2a#Bq3 $CRb%4Sr0!1AQaq"Rr ?)Z܋QIΟ#$ c1|WdyI[#$.qL.3m8I€%t?'$xƥ7ۓ%0kӱjb;zϿ<#N UqBmKs ŋ ))JP R)@)JP Rg2Ѧjğs{L(x Tόx{kj:K,㾿W"_nKԭkEkىFHh/9 @ vulj37NG1F\QRt REIZ>vt]$8Xyˋ @Q@OC'c4&9vTY^LOD,t ~sj0MndȐMPFGx͂>rwI̽:/*eMp!*6_!#2x~=:柴߁jDڧe/liڅ!1B}ɕsJ10Z{d'5/i-\$!ؒlQG0}MVN~Ug,-JecT A8POF*Ѩ;_d&#X$ŹFӒalj?'h֩F\Pxg=ͭ}Xxw5S "2PF[|ejy9?*NzFG`(4fEĻ}>Բ"Gi](x&kvELTeYq\,|8: %gjԫ7:-fmTF+[%,=+ŷiqm!IRNBAWy┥)@auv}]oboM;RIP$?5-|E4{oɔŪr!A |'-IDG';}bY}onCiD5>h{+ >ͥ,dl֧JM2z1 {d n\ljSWAw;+..z_Hˊ#V>ͼ䓷(,a R)JP R\KmAC8$`uR۽/JN'~Ct0r]RIQgGn՚m/j[k D5, 8BH8)%*DRAcn~!R(焘K#)=e UHec;yȟg)fk;?jMX5j}/5*JBPc4 =5[-XIϴH'=\T +Bn2[KG3*uy(#*6^N___?3ֵ}Vx}WҠ-5q.` Ko s 33 SLxs4\iƧ2O+>;)XMa:RDX)V$! $Dy2fu 4Z[m-j8 'W?}d_Q.EBMi%K%# 쌀 Swfk^N|X=~4~ޤ'&4ވ-YI׾G88OY)rF Yմ.47Ws5ٝӛ%ӮB=iSJGM%!)@%Gd8N$JRR()JJRR Zzŝ+ȫ/RTD8X%߂C PI\P5jٜ웼aRʓT=A'V3 z\NX *d!@%*O-_/}W pZP_Նz#?Xnr+*թ۴hSyy\^N_XtKOj#z&*X_\볥,.}=3"Ͱ^jyYqn }8:J@%=8&ɗ": o69=)3_z7] +K d#JHU(}C3aYem`%)@ &u)J1ᬳ"ŵaGxt+)4*&۽Qcr ] ci&6OmH J$:9OèI*=&r`2doޝn;R"[lI rd)\q?5duL h;-OŬklz`&k.w&G %KmE<?$|VP?kn^,=l2;J*YyNXx`U:qXY^)/ /㘥)^G@)@)JP RTion$ IC$y< kk܍uZ%h$FA@slHXU뉑o}ƥ)!IYl-=`0sAVQ$ S 9ImGv['N29V8[Qk3f7З[lE-Ha3L(-¸@짏"q*dY~Zw 9)X-ҁ (ҢݘΞmzOKa/%% 0xЬ8i x^q4H.cN}$) ''N3X7}k7cQ-Uwt,eUɨcϲp.7{ mB!}I DeGq)V$)J()JJRRYճ]Mصe;K{zyGTA2 'siMDw}\cHP!@A63Fn"Y  8#1Qkٸ\ 2~cQl2:ҹswel/)9…pM.le^Ttc㄀p1Ս[j߽ŝKz ntB٨]`*<ЇA\XJAg J4^^WU[nK R+ $#9#jKqm{.mfxovCqaJ?X9HQuw1/t}}JaB-A'g X$2:jŦ %w[/XAr|n5Bj+]|Wm3m&Uɷ]B>pxG}O\^On|_MڃveOaX%ol6GXp0mŪ n41hm#)_]+()JJRR()J^.8J8$ke6G.ڲ{6HPBTʝYBGjQOMCWIzY4GǾk!N R$IH[l̳ɋOgx68䞸$$m@ J&iR*,Idi+jѶvmzf0!3J  Dk-JV%7Kd}K,-Kn=SV0$R*~"Ԛn|tH 'le~P5siNq$s׶eET0J\=(HI>܆?{kwwWS[kal.%kKid8{KN{'~Fyd5Kӓԛ4魥KeI= 'p'SoF#3JKH-R@䱟U8-JjW'߼gSw_u3k[%-N@Jy,q' URE ; 6|Me&KX 38'v* b/9oxx/6zK~>5'MВy[찻J]}3Cn)S6}n4G[8(<| 9fns4 a:8$IGOؔgNFrv沃"'Z֟i*qr}Y:^Ck-K7 1a#)xHU@;5c:jڋlTqI;.7澷k s!$K Bhq#*88gX:]W3~ض4."+]:ޗ6O\_VUna;c~e`;רA*k6-3=<O'l}O[.ݭA.rZEC@;5n6GeoyvӃ*MB_CKB?"})mu!Dc"7juc)еj*׵*S[5>Z;@(֝^?ny4`%<[Ȥ0s`wun)qa< C*XG'8]_RHMR  ߷H:M[n~s?Nͨ0H)*HmX$eY*FΪaAizfijWMmhCm@Cm `@+JTAi()JJRTy|˵‡%OsUe b{??/יOfR8[ɪy_ߑb􎲶;wڜ!D.GQx#k;\҇4&'I9ÏNG~K:[־b" oLu}$)s%N#,t\W)QNY_9\)׎%nO KԖt6J^Pr}Da~n (T"ewm͖}˴(i 5ѐ1D$Tj&ݸ2nZTK@#Wj G | ~vlm6O\gXA#?Ԣx {=MQ8w{? 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(Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. 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KEt۷|?N6Z5ȷi <]ou% (}r`хy "57dGPdY! :#Wݥ,ɛRWLrںR`2c燚EWMaIW0Xz׼5[מ0uǪLלj ٮ`-p+<͟v[-ZU7ٍ+LӃݦ7e~urTY?cƓ1oRJRR(?{PW vW U9ХYlR:s*Oi!#q@˱N-ǜTLYlv2C6=au*MNH B- =F5mC݇ YZKKsTVO޽eZ=^aۗs.Y-9S8R¼њ^=ç2.77{QG zaGӖ;uڒE`[ze)zx*nR7E [oֿ>R||R()J6?=edX[x5B[@''p@ vK*&d噲 bY<%GmsQk¢:d*Z$إ)R)@~Rc3634>ۭ:0Rv yOGRBu+;M8P<޽27-AM }}㋹H*ssY8?WrRDARFUvh6ٌ@[~}犹bU [`qOu%U3+zҡv=sQ:=̎_|z)lJO8~u2lQ.e;J? F}s]4()@@/hayW1K ڥEcCoI+9H'R]3cz V4eiմyHA{Vjz*[eI?Z`8ldҒdZZe{*$9j47GU(UYZO"ƍDk<ڳ@=2A+P.y;jO8[b٣{ 6e,s(u- J%*Tc%HIiĢ,=t9Mn;q͸wyO>:`OJ,V~GX!DJw>I'rI'$Jʺ_Z=PZ+aR()JJRR()JJRR()JJRR()J::ZenTqҔ1NY?dT4y:\g|)J̄zb*]E^iNkrq WOR^uu ZiJ)A$O%JRR)@)JP R)@moltemplate_files/000077500000000000000000000000001505070741300342025ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1beadProtSci20101beadProtSci2010.lt000066400000000000000000000256141505070741300373360ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files# This file defines a family of coarse-grained protein models used in: # G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) # # Strategy: # #1) First I'll define some building blocks (A16, B16, T3) # which are helices, sheets and turns of a predetermined length) # #2) Then I'll copy and paste them together to build # a 4-helix bundle or a 4-strand beta-barrel. # This approach is optional. If your protein has helices which are not # identical, you should probably just include all 4 helices in a single # "Data Atoms" section and don't try to subdivide the protein into pieces.) 1beadProtSci2010 { # <-- enclose definitions in a namespace for portability write_once("In Init") { units lj atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid fourier pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) } # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) A16 { # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0 $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6 $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2 $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8 $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4 $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0 $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6 $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2 $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8 $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4 $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0 $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6 $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2 $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8 $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4 $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0 } write('Data Bonds') { $bond:b1 @bond:../backbone $atom:a1 $atom:a2 $bond:b2 @bond:../backbone $atom:a2 $atom:a3 $bond:b3 @bond:../backbone $atom:a3 $atom:a4 $bond:b4 @bond:../backbone $atom:a4 $atom:a5 $bond:b5 @bond:../backbone $atom:a5 $atom:a6 $bond:b6 @bond:../backbone $atom:a6 $atom:a7 $bond:b7 @bond:../backbone $atom:a7 $atom:a8 $bond:b8 @bond:../backbone $atom:a8 $atom:a9 $bond:b9 @bond:../backbone $atom:a9 $atom:a10 $bond:b10 @bond:../backbone $atom:a10 $atom:a11 $bond:b11 @bond:../backbone $atom:a11 $atom:a12 $bond:b12 @bond:../backbone $atom:a12 $atom:a13 $bond:b13 @bond:../backbone $atom:a13 $atom:a14 $bond:b14 @bond:../backbone $atom:a14 $atom:a15 $bond:b15 @bond:../backbone $atom:a15 $atom:a16 } } # A16 # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) B16 { # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0 $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8 $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6 $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4 $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2 $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0 $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8 $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6 $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4 $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2 $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0 $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8 $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6 $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4 $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2 $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0 } write('Data Bonds') { $bond:b1 @bond:../backbone $atom:a1 $atom:a2 $bond:b2 @bond:../backbone $atom:a2 $atom:a3 $bond:b3 @bond:../backbone $atom:a3 $atom:a4 $bond:b4 @bond:../backbone $atom:a4 $atom:a5 $bond:b5 @bond:../backbone $atom:a5 $atom:a6 $bond:b6 @bond:../backbone $atom:a6 $atom:a7 $bond:b7 @bond:../backbone $atom:a7 $atom:a8 $bond:b8 @bond:../backbone $atom:a8 $atom:a9 $bond:b9 @bond:../backbone $atom:a9 $atom:a10 $bond:b10 @bond:../backbone $atom:a10 $atom:a11 $bond:b11 @bond:../backbone $atom:a11 $atom:a12 $bond:b12 @bond:../backbone $atom:a12 $atom:a13 $bond:b13 @bond:../backbone $atom:a13 $atom:a14 $bond:b14 @bond:../backbone $atom:a14 $atom:a15 $bond:b15 @bond:../backbone $atom:a15 $atom:a16 } } # B16 T3 { # T3 is a "turn" region consisting of 3 beads # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0 $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24 $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0 } write('Data Bonds') { $bond:b1 @bond:../backbone $atom:a1 $atom:a2 $bond:b2 @bond:../backbone $atom:a2 $atom:a3 } } # T3 # ----- Now build larger molecules using A16, B16 and T3 ------- 4SheetBarrel { create_var { $mol } # <--optional: make all atoms share the same molecule ID sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, -6) sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, -6) sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, -6) sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, -6) turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,6.6) turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-6.9) turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,6.6) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 } } 4HelixBundle { create_var { $mol } # <--optional: make all atoms share the same molecule ID helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, -4.5) helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, -4.5) helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, -4.5) helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, -4.5) turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,5.4) turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-4.8) turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,5.4) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 } } # 2-body (non-bonded) interactions: # # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) # # i j pairstylename eps sig K L # write_once("In Settings") { pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 } # Interactions between different atoms use "repulsive wins" mixing rules # bond_coeff bondType bondstylename k r0 write_once("In Settings") { bond_coeff @bond:backbone harmonic 66.6 1.0 } # angle_coeff angleType anglestylename k theta0 write_once("In Settings") { angle_coeff @angle:backbone harmonic 66.6 105.0 } # We use the same bond-angle forces whenever # there are 3 consecutively-bonded atoms: # # angleType atomtypes1 2 3 bondtypes1 2 write_once("Data Angles By Type") { @angle:backbone @atom:* @atom:* @atom:* @bond:* @bond:* } # From the Bellesia et al 2010 paper: # for helices: U_{dih}(\phi) = 1.2*(cos(3\phi) + cos(\phi+\delta)) # for turns: U_{dih}(\phi) = 0.2*cos(3\phi) # # General formula used for "dihedral_style fourier": # U_{dih}(\phi) = \Sum_{i=1}^m K_i [ 1.0 + cos(n_i \phi - d_i) ] # # Syntax: # dihedralType dihedralstyle m K_1 n_1 d_1 K2 n_2 d_2 ... write_once("In Settings") { dihedral_coeff @dihedral:delta60_0 fourier 2 2.167862 3 0 2.167862 1 -60.0 dihedral_coeff @dihedral:delta62_5 fourier 2 2.167862 3 0 2.167862 1 -62.5 dihedral_coeff @dihedral:delta65_0 fourier 2 2.167862 3 0 2.167862 1 -65.0 dihedral_coeff @dihedral:turn fourier 1 0.361310 3 0 # Note: 2.167862=1.2*epsilon and 0.361310=0.2*epsilon. } # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 write_once("Data Dihedrals By Type") { @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * } # Note: This next rule is not needed: # @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * # (By reflection symmetry, it's equivalent to the rule above.) # # Note: The example in ../../membrane+protein/moltemplate_files/ # demonstrates how to define dihedral angles for this model # in an alternate way which might be easier to understand. # --- Mass Units --- # There are 3 atom types (referred to above as ../H, ../L, and ../N) # Define their masses (in reduced units): write_once("Data Masses") { @atom:H 1.0 @atom:L 1.0 @atom:N 1.0 } } # 1beadProtSci2010 (namespace) README.sh000077500000000000000000000005471505070741300355040ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files# run moltemplate this way moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data # which are needed by LAMMPS. # ------ Other versions: -------- # # If you are using the "other_versions/charmm/1beadProtSci2010.lt" file, # then you must run moltemplate this way: # # moltemplate.sh -overlay-dihdedrals system.lt other_implementations/000077500000000000000000000000001505070741300406135ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_filesREADME.txt000066400000000000000000000012331505070741300423100ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementationsThis directory contains other versions of the same molecule (with the same force-field), implemented in different ways. charmm/1beadProtSci2010.lt <-- This applies multiple "charmm" dihedral angle forces to the same quartet of atoms to create a Fourier series. (No packages needed.) NOTE: You must run moltemplate this way: moltemplate.sh -overlay-dihdedrals system.lt class2/1beadProtSci2010.lt <-- This uses the "class2" dihedral angles forces (You must build LAMMPS with the CLASS2 package) charmm/000077500000000000000000000000001505070741300420625ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations1beadProtSci2010.lt000066400000000000000000000422611505070741300452130ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/charmm# This file defines a family of coarse-grained protein models used in: # G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) # # # For portability, all definitions in this file are enclosed within # the "1beadProtSci2010" namespace. To access them, put # "using namespace 1beadProtSci2010" in your LT file. # Strategy: # #1) First I'll define some building blocks # (short helices, sheets and turns of a predetermined length) # #2) Then I'll cut and paste them together to build # a 4-helix bundle or a 4-strand beta-barrel. # # Doing it this way is optional. It's simpler (but longer) to simply write # out the entire sequence of all 73 atoms in a single "Data Atoms" section. # (IE. Don't try to subdivide it.) It's also simpler to explicitly list the # 72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions # manually (instead of inferring them from the atom type). If your protein # has helices which are not identical, this would probably be easier. # Use whichever style you prefer. # # # Note that atom types, bond types, angle types, and dihedral types # are shared between all molecules defined in the "1beadProtSci2010" family. # (That's why there is a "../" in their path-names. Otherwise atom, bond, # angle types, etc... are not shared between different molecules.) # # Confusing detail: # Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer). # These are represented by the "$mol" variable written next to each atom. # Our protein has multiple subunits (in this case: helices, sheets, turns). # Because we want the subunits to share the same molecule-ID counter we use # "$mol:..." instead of "$mol" which tells moltemplate to search for the # parent molecule's ID. This is optional. If it bothers you, just use "$mol" 1beadProtSci2010 { write_once("In Init") { # -- Default styles for "1beadProtSci2010" -- units lj atom_style full # (Hybrid force fields were not necessary but are used for portability.) bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid charmm pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 # If charges are needed, (assuming biopolymers), try one of: #dielectric 80.0 #pair_style hybrid lj/cut/coul/debye 0.1 4.0 # or (for short distances, below a couple nm) #pair_style hybrid lj/charmm/coul/charmm/implicit 3.5 4.0 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) } # ---- Building blocks: A16, B16, Turn3 ---- # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) A16 { # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0 $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6 $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2 $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8 $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4 $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0 $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6 $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2 $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8 $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4 $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0 $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6 $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2 $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8 $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4 $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0 } write('Data Bonds') { $bond:b1 @bond:../backbone $atom:a1 $atom:a2 $bond:b2 @bond:../backbone $atom:a2 $atom:a3 $bond:b3 @bond:../backbone $atom:a3 $atom:a4 $bond:b4 @bond:../backbone $atom:a4 $atom:a5 $bond:b5 @bond:../backbone $atom:a5 $atom:a6 $bond:b6 @bond:../backbone $atom:a6 $atom:a7 $bond:b7 @bond:../backbone $atom:a7 $atom:a8 $bond:b8 @bond:../backbone $atom:a8 $atom:a9 $bond:b9 @bond:../backbone $atom:a9 $atom:a10 $bond:b10 @bond:../backbone $atom:a10 $atom:a11 $bond:b11 @bond:../backbone $atom:a11 $atom:a12 $bond:b12 @bond:../backbone $atom:a12 $atom:a13 $bond:b13 @bond:../backbone $atom:a13 $atom:a14 $bond:b14 @bond:../backbone $atom:a14 $atom:a15 $bond:b15 @bond:../backbone $atom:a15 $atom:a16 } } # A16 # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) B16 { # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0 $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8 $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6 $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4 $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2 $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0 $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8 $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6 $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4 $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2 $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0 $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8 $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6 $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4 $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2 $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0 } write('Data Bonds') { $bond:b1 @bond:../backbone $atom:a1 $atom:a2 $bond:b2 @bond:../backbone $atom:a2 $atom:a3 $bond:b3 @bond:../backbone $atom:a3 $atom:a4 $bond:b4 @bond:../backbone $atom:a4 $atom:a5 $bond:b5 @bond:../backbone $atom:a5 $atom:a6 $bond:b6 @bond:../backbone $atom:a6 $atom:a7 $bond:b7 @bond:../backbone $atom:a7 $atom:a8 $bond:b8 @bond:../backbone $atom:a8 $atom:a9 $bond:b9 @bond:../backbone $atom:a9 $atom:a10 $bond:b10 @bond:../backbone $atom:a10 $atom:a11 $bond:b11 @bond:../backbone $atom:a11 $atom:a12 $bond:b12 @bond:../backbone $atom:a12 $atom:a13 $bond:b13 @bond:../backbone $atom:a13 $atom:a14 $bond:b14 @bond:../backbone $atom:a14 $atom:a15 $bond:b15 @bond:../backbone $atom:a15 $atom:a16 } } # B16 T3 { # T3 is a "turn" region consisting of 3 beads # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0 $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24 $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0 } write('Data Bonds') { $bond:b1 @bond:../backbone $atom:a1 $atom:a2 $bond:b2 @bond:../backbone $atom:a2 $atom:a3 } } # T3 # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) # can be shared. The ".." in "@atom:../CA" tells moltemplate that # atom type CA is defined in the parent's environment. (We are # sharing the CA atom type between both the H and P residues. # The same is true of the ".." in "@bond:../sidechain". # # # Note: The "..." in "$mol:..." tells moltemplate that this molecule may # be a part of a larger molecule, and (if so) to use the larger # molecule's id number as it's own. # ----- Now build larger molecules using A16, B16 and T3 ------- 4HelixBundle { create_var { $mol } # <--optional: make all atoms share the same molecule ID helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0) helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, 0) helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0) helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0) # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2) turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9) turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3) turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9) # Note: In the paper, this is described as the "UA2" conformation # (I played around with the angles until it looked "okay". This is not # the minimum energy conformation. Further minimization is necessary.) # Now bond the pieces together. # (Note: angle & dihedral interactions will be generated automatically.) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 } } 4SheetBundle { create_var { $mol } # <--optional: make all atoms share the same molecule ID sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, 0) sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0) sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0) sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0) # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2) turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6) turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9) turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 } } # There are 3 atom types (referred to above as ../H, ../L, and ../N) # Define their masses: write_once("Data Masses") { @atom:H 1.0 @atom:L 1.0 @atom:N 1.0 } # -------------------------------------------------------------------- # -- In this example, all force field parameters are stored in the -- # -- file named "In Settings". They can also go in sections like -- # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... -- # -------------------------------------------------------------------- # 2-body (non-bonded) interactions: # # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) # # i j pairstylename eps sig K L # write_once("In Settings") { pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 } # (Interactions between different atom types use "arithmetic" # and "maxmax" ("repulsion-wins") mixing rules.) # 2-body (bonded) interactions: # # Ubond(r) = (k/2)*(r-0)^2 # # The corresponding command is: # # bond_coeff bondType bondstylename k r0 # write_once("In Settings") { bond_coeff @bond:backbone harmonic 66.6 1.0 } # 3-body interactions in this example are listed by atomType and bondType # The atomIDs involved are determined automatically. The forumula used is: # # Uangle(theta) = (k/2)*(theta-theta0)^2 # (k in kcal/mol/rad^2, theta0 in degrees) # # The corresponding command is: # # angle_coeff angleType anglestylename k theta0 write_once("In Settings") { angle_coeff @angle:backbone harmonic 66.6 105.0 } # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded # together. We do this by to asking moltemplate to generate this # 3-body interaction whenever 3 consecutively bonded atoms satisfy # the following type requirement: # # angleType atomtypes1 2 3 bondtypes1 2 write_once("Data Angles By Type") { @angle:backbone * * * * * } # 4-body interactions in this example are listed by atomType and bondType # The atomIDs involved are determined automatically. The forumula used is: # # Udihedral(phi) = K * (1 + cos(n*phi - d)) # # The d parameter is in degrees, K is in kcal/mol/rad^2. # # The corresponding command is: # # dihedral_coeff dihedralType dihedralstylename K n d w # ("w" is the weight for 1-4 pair interactions, which we set to 0) write_once("In Settings") { dihedral_coeff @dihedral:turn charmm 0.2 3 0 0 dihedral_coeff @dihedral:term3 charmm 1.2 3 0 0 dihedral_coeff @dihedral:delta65_0 charmm 1.2 1 -65 0 dihedral_coeff @dihedral:delta62_5 charmm 1.2 1 -62 0 dihedral_coeff @dihedral:delta60_0 charmm 1.2 1 -60 0 dihedral_coeff @dihedral:delta57_5 charmm 1.2 1 -57 0 dihedral_coeff @dihedral:delta55_0 charmm 1.2 1 -55 0 } #write_once("In Settings") { # dihedral_coeff @dihedral:turn charmm 0.2 3 0.0 0 # dihedral_coeff @dihedral:term3 charmm 1.2 3 0.0 0 # dihedral_coeff @dihedral:delta65_0 charmm 1.2 1 -65.0 0 # dihedral_coeff @dihedral:delta62_5 charmm 1.2 1 -62.5 0 # dihedral_coeff @dihedral:delta60_0 charmm 1.2 1 -60.0 0 # dihedral_coeff @dihedral:delta57_5 charmm 1.2 1 -57.5 0 # dihedral_coeff @dihedral:delta55_0 charmm 1.2 1 -55.5 0 #} # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy # the following type requirements: write_once("Data Dihedrals By Type") { # The dihedral interaction between backbone atoms in the helix or sheet-like # regions is proportional to the sum of two terms: cos(phi+delta)+cos(3*phi) # where delta is a constant used to control the bias between helices/sheets. # As of 2013-4-07, the "fourier", "table", "class2", and "charmm", " dihedral_styles can implement this potential. # However dihedral_style "charmm" can only handle one cosine term at a time. # So we use two commands to create two dihedral interactions for the same # set of of four atoms ("cos3" and "delta60_0"). (To allow the # superposition of multiple dihedral interactions on the same atoms, # be sure to run moltemplate with the "-overlay-dihdedrals" argument.) # # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 @dihedral:term3 @atom:H @atom:L @atom:H @atom:L * * * @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * @dihedral:term3 @atom:H @atom:L @atom:L @atom:H * * * @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * @dihedral:term3 @atom:L @atom:H @atom:H @atom:L * * * @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * @dihedral:term3 @atom:H @atom:H @atom:L @atom:L * * * @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * # Comment out the next 4 lines: (They are redundant with the lines above) #@dihedral:term3 @atom:L @atom:L @atom:H @atom:H * * * #@dihedral:delta60_0 @atom:L @atom:L @atom:H @atom:H * * * #@dihedral:term3 @atom:L @atom:H @atom:L @atom:H * * * #@dihedral:delta60_0 @atom:L @atom:H @atom:L @atom:H * * * # (Redundant: The LLHH pattern is identical to HHLL after order reversal) # (Redundant: The LHLH pattern is identical to HLHL after order reversal) # Right now the dihedral-angle settings are "unfrustrated", meaning that the # peptide backbone is equally happy to adopt helical or sheet-like secondary # structure (See Table IV of Bellesia et. al, Prot Sci, 19, 141 (2010)). # You can change that by changing "delta60_0" to one of the other choices. # Any dihedral interactions containing "N" atoms use the @dihedral:turn # interaction (which is much weaker). @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * @dihedral:turn @atom:N @atom:N @atom:* @atom:* * * * @dihedral:turn @atom:N @atom:N @atom:N @atom:* * * * @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * # Comment out the next 4 lines: (They are redundant with the lines above) # @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * # @dihedral:turn @atom:* @atom:N @atom:N @atom:N * * * # @dihedral:turn @atom:* @atom:* @atom:N @atom:N * * * # @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * } } # 1beadProtSci2010 (namespace) class2/000077500000000000000000000000001505070741300420025ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations1beadProtSci2010.lt000066400000000000000000000373731505070741300451430ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_files/other_implementations/class2# This file defines a family of coarse-grained protein models used in: # G. Bellesia, AI Jewett, and J-E Shea, Protein Science, Vol19 141-154 (2010) # # # For portability, all definitions in this file are enclosed within # the "1beadProtSci2010" namespace. To access them, put # "using namespace 1beadProtSci2010" in your LT file. # Strategy: # #1) First I'll define some building blocks # (short helices, sheets and turns of a predetermined length) # #2) Then I'll cut and paste them together to build # a 4-helix bundle or a 4-strand beta-barrel. # # Doing it this way is optional. It's simpler (but longer) to simply write # out the entire sequence of all 73 atoms in a single "Data Atoms" section. # (IE. Don't try to subdivide it.) It's also simpler to explicitly list the # 72 bonds, 71 3-body angles and 70 4-body dihedral angle interactions # manually (instead of inferring them from the atom type). If your protein # has helices which are not identical, this would probably be easier. # Use whichever style you prefer. # # # Note that atom types, bond types, angle types, and dihedral types # are shared between all molecules defined in the "1beadProtSci2010" family. # (That's why there is a "../" in their path-names. Otherwise atom, bond, # angle types, etc... are not shared between different molecules.) # # Confusing detail: # Each molecule in LAMMPS can be assigned a unique molecule-ID (an integer). # These are represented by the "$mol" variable written next to each atom. # Our protein has multiple subunits (in this case: helices, sheets, turns). # Because we want the subunits to share the same molecule-ID counter we use # "$mol:..." instead of "$mol" which tells moltemplate to search for the # parent molecule's ID. This is optional. If it bothers you, just use "$mol" 1beadProtSci2010 { write_once("In Init") { # -- Default styles for "1beadProtSci2010" -- units lj atom_style full # (Hybrid force fields were not necessary but are used for portability.) bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid class2 pair_style hybrid lj/charmm/coul/charmm/inter es4k4l maxmax 3.5 4.0 rsoftcore 1 # If charges are needed, (assuming biopolymers), try one of: #dielectric 80.0 #pair_style hybrid lj/cut/coul/debye 0.1 4.0 # or (for short distances, below a couple nm) #pair_style hybrid lj/charmm/coul/charmm/implicit 3.5 4.0 pair_modify mix arithmetic special_bonds lj 0.0 0.0 1.0 #(turn on "1-4" interactions) } # ---- Building blocks: A16, B16, Turn3 ---- # A16 is a coarse-grained alpha-helix containing 16 residues (one "atom" each) A16 { # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol:... @atom:../L 0.0 -0.4 -0.4 0.0 $atom:a2 $mol:... @atom:../L 0.0 0.4 -0.4 0.6 $atom:a3 $mol:... @atom:../H 0.0 0.4 0.4 1.2 $atom:a4 $mol:... @atom:../H 0.0 -0.4 0.4 1.8 $atom:a5 $mol:... @atom:../L 0.0 -0.4 -0.4 2.4 $atom:a6 $mol:... @atom:../L 0.0 0.4 -0.4 3.0 $atom:a7 $mol:... @atom:../H 0.0 0.4 0.4 3.6 $atom:a8 $mol:... @atom:../H 0.0 -0.4 0.4 4.2 $atom:a9 $mol:... @atom:../L 0.0 -0.4 -0.4 4.8 $atom:a10 $mol:... @atom:../L 0.0 0.4 -0.4 5.4 $atom:a11 $mol:... @atom:../H 0.0 0.4 0.4 6.0 $atom:a12 $mol:... @atom:../H 0.0 -0.4 0.4 6.6 $atom:a13 $mol:... @atom:../L 0.0 -0.4 -0.4 7.2 $atom:a14 $mol:... @atom:../L 0.0 0.4 -0.4 7.8 $atom:a15 $mol:... @atom:../H 0.0 0.4 0.4 8.4 $atom:a16 $mol:... @atom:../H 0.0 -0.4 0.4 9.0 } write('Data Bonds') { $bond:b1 @bond:../backbone $atom:a1 $atom:a2 $bond:b2 @bond:../backbone $atom:a2 $atom:a3 $bond:b3 @bond:../backbone $atom:a3 $atom:a4 $bond:b4 @bond:../backbone $atom:a4 $atom:a5 $bond:b5 @bond:../backbone $atom:a5 $atom:a6 $bond:b6 @bond:../backbone $atom:a6 $atom:a7 $bond:b7 @bond:../backbone $atom:a7 $atom:a8 $bond:b8 @bond:../backbone $atom:a8 $atom:a9 $bond:b9 @bond:../backbone $atom:a9 $atom:a10 $bond:b10 @bond:../backbone $atom:a10 $atom:a11 $bond:b11 @bond:../backbone $atom:a11 $atom:a12 $bond:b12 @bond:../backbone $atom:a12 $atom:a13 $bond:b13 @bond:../backbone $atom:a13 $atom:a14 $bond:b14 @bond:../backbone $atom:a14 $atom:a15 $bond:b15 @bond:../backbone $atom:a15 $atom:a16 } } # A16 # B16 is a coarse-grained beta-strand containing 16 residues (one "atom" each) B16 { # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol:... @atom:../L 0.0 -0.3 0.0 0.0 $atom:a2 $mol:... @atom:../H 0.0 0.3 0.0 0.8 $atom:a3 $mol:... @atom:../L 0.0 -0.3 0.0 1.6 $atom:a4 $mol:... @atom:../H 0.0 0.3 0.0 2.4 $atom:a5 $mol:... @atom:../L 0.0 -0.3 0.0 3.2 $atom:a6 $mol:... @atom:../H 0.0 0.3 0.0 4.0 $atom:a7 $mol:... @atom:../L 0.0 -0.3 0.0 4.8 $atom:a8 $mol:... @atom:../H 0.0 0.3 0.0 5.6 $atom:a9 $mol:... @atom:../L 0.0 -0.3 0.0 6.4 $atom:a10 $mol:... @atom:../H 0.0 0.3 0.0 7.2 $atom:a11 $mol:... @atom:../L 0.0 -0.3 0.0 8.0 $atom:a12 $mol:... @atom:../H 0.0 0.3 0.0 8.8 $atom:a13 $mol:... @atom:../L 0.0 -0.3 0.0 9.6 $atom:a14 $mol:... @atom:../H 0.0 0.3 0.0 10.4 $atom:a15 $mol:... @atom:../L 0.0 -0.3 0.0 11.2 $atom:a16 $mol:... @atom:../H 0.0 0.3 0.0 12.0 } write('Data Bonds') { $bond:b1 @bond:../backbone $atom:a1 $atom:a2 $bond:b2 @bond:../backbone $atom:a2 $atom:a3 $bond:b3 @bond:../backbone $atom:a3 $atom:a4 $bond:b4 @bond:../backbone $atom:a4 $atom:a5 $bond:b5 @bond:../backbone $atom:a5 $atom:a6 $bond:b6 @bond:../backbone $atom:a6 $atom:a7 $bond:b7 @bond:../backbone $atom:a7 $atom:a8 $bond:b8 @bond:../backbone $atom:a8 $atom:a9 $bond:b9 @bond:../backbone $atom:a9 $atom:a10 $bond:b10 @bond:../backbone $atom:a10 $atom:a11 $bond:b11 @bond:../backbone $atom:a11 $atom:a12 $bond:b12 @bond:../backbone $atom:a12 $atom:a13 $bond:b13 @bond:../backbone $atom:a13 $atom:a14 $bond:b14 @bond:../backbone $atom:a14 $atom:a15 $bond:b15 @bond:../backbone $atom:a15 $atom:a16 } } # B16 T3 { # T3 is a "turn" region consisting of 3 beads # AtomID MoleculeID AtomType Charge X Y Z write('Data Atoms') { $atom:a1 $mol:... @atom:../N 0.0 -0.8 0.0 0.0 $atom:a2 $mol:... @atom:../N 0.0 0.0 0.55 -0.24 $atom:a3 $mol:... @atom:../N 0.0 0.8 0.0 0.0 } write('Data Bonds') { $bond:b1 @bond:../backbone $atom:a1 $atom:a2 $bond:b2 @bond:../backbone $atom:a2 $atom:a3 } } # T3 # (Note: Again, atom types, bond-types, (dihedral-types, any variable, etc) # can be shared. The ".." in "@atom:../CA" tells moltemplate that # atom type CA is defined in the parent's environment. (We are # sharing the CA atom type between both the H and P residues. # The same is true of the ".." in "@bond:../sidechain". # # # Note: The "..." in "$mol:..." tells moltemplate that this molecule may # be a part of a larger molecule, and (if so) to use the larger # molecule's id number as it's own. # ----- Now build larger molecules using A16, B16 and T3 ------- 4HelixBundle { create_var { $mol } # <--optional: make all atoms share the same molecule ID helix1 = new A16.rot( -45, 0,0,1).move(-1.12691645,-1.12691645, 0) helix2 = new A16.rot( 45, 0,0,1).move( 1.12691645,-1.12691645, 0) helix3 = new A16.rot( 135, 0,0,1).move( 1.12691645, 1.12691645, 0) helix4 = new A16.rot( 225, 0,0,1).move(-1.12691645, 1.12691645, 0) # Note: 1.12691645 ~= 0.5*2^(1/6) + 0.4*sqrt(2) turn1 = new T3.rot(180,1,0,0).rot(-17,0,0,1).move(-0.2,-0.7,9.9) turn2 = new T3.rot( 0,1,0,0).rot(-100,0,0,1).move(0.7,-0.15,-0.3) turn3 = new T3.rot(180,1,0,0).rot(163,0,0,1).move(0.2,0.7,9.9) # Note: In the paper, this is described as the "UA2" conformation # (I played around with the angles until it looked "okay". This is not # the minimum energy conformation. Further minimization is necessary.) # Now bond the pieces together. # (Note: angle & dihedral interactions will be generated automatically.) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:helix1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:helix2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:helix3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:helix2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:helix3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:helix4/a16 } } 4SheetBundle { create_var { $mol } # <--optional: make all atoms share the same molecule ID sheet1 = new B16.rot( 45, 0,0,1).move(-0.793700526,-0.793700526, 0) sheet2 = new B16.rot( 135, 0,0,1).move( 0.793700526,-0.793700526, 0) sheet3 = new B16.rot( 225, 0,0,1).move( 0.793700526, 0.793700526, 0) sheet4 = new B16.rot( 315, 0,0,1).move(-0.793700526, 0.793700526, 0) # Note: 0.793700526 ~= 0.5*2^(1/6) * sqrt(1/2) turn1 = new T3.rot(180,1,0,0).rot(0,0,0,1).move(0,-1.3,12.6) turn2 = new T3.rot( 0,1,0,0).rot(-90,0,0,1).move(0.7,-0.0,-0.9) turn3 = new T3.rot(180,1,0,0).rot(-180,0,0,1).move(0,1.3,12.6) write('Data Bonds') { $bond:turn1a @bond:../backbone $atom:turn1/a1 $atom:sheet1/a16 $bond:turn1b @bond:../backbone $atom:turn1/a3 $atom:sheet2/a16 $bond:turn2a @bond:../backbone $atom:turn2/a1 $atom:sheet3/a1 $bond:turn2b @bond:../backbone $atom:turn2/a3 $atom:sheet2/a1 $bond:turn3a @bond:../backbone $atom:turn3/a1 $atom:sheet3/a16 $bond:turn3b @bond:../backbone $atom:turn3/a3 $atom:sheet4/a16 } } # There are 3 atom types (referred to above as ../H, ../L, and ../N) # Define their masses: write_once("Data Masses") { @atom:H 1.0 @atom:L 1.0 @atom:N 1.0 } # -------------------------------------------------------------------- # -- In this example, all force field parameters are stored in the -- # -- file named "In Settings". They can also go in sections like -- # -- "Data Pair Coeffs", "Data Bond Coeffs", "Data Angle Coeffs"... -- # -------------------------------------------------------------------- # 2-body (non-bonded) interactions: # # Uij(r) = 4*eps_ij * (K*(sig_ij/r)^12 + L*(sig_ij/r)^6) # # i j pairstylename eps sig K L # write_once("In Settings") { pair_coeff @atom:H @atom:H lj/charmm/coul/charmm/inter 1.0 1.0 1 -1 0 0 0 0 pair_coeff @atom:L @atom:L lj/charmm/coul/charmm/inter 1.0 1.0 1 0 0 0 0 0 pair_coeff @atom:N @atom:N lj/charmm/coul/charmm/inter 1.0 1.0 1 0 0 0 0 0 } # (Interactions between different atom types use "arithmetic" # and "maxmax" ("repulsion-wins") mixing rules.) # 2-body (bonded) interactions: # # Ubond(r) = (k/2)*(r-0)^2 # # The corresponding command is: # # bond_coeff bondType bondstylename k r0 # write_once("In Settings") { bond_coeff @bond:backbone harmonic 66.6 1.0 } # 3-body interactions in this example are listed by atomType and bondType # The atomIDs involved are determined automatically. The forumula used is: # # Uangle(theta) = (k/2)*(theta-theta0)^2 # (k in kcal/mol/rad^2, theta0 in degrees) # # The corresponding command is: # # angle_coeff angleType anglestylename k theta0 write_once("In Settings") { angle_coeff @angle:backbone harmonic 66.6 105.0 } # Generate a "backbone" 3-body interaction whenever 3 atoms are bonded # together. We do this by to asking moltemplate to generate this # 3-body interaction whenever 3 consecutively bonded atoms satisfy # the following type requirement: # # angleType atomtypes1 2 3 bondtypes1 2 write_once("Data Angles By Type") { @angle:backbone * * * * * } # 4-body interactions in this example are listed by atomType and bondType # The atomIDs involved are determined automatically. The forumula used is: # # Udihedral(phi) = K * (1 + cos(n*phi - d)) # # The d parameter is in degrees, K is in kcal/mol/rad^2. # # The corresponding command is: # # From the Bellesia et al paper: Udihedral(x) = 1.2*(cos(x+delta) + cos(3x)) (delta=60) # (scratchwork: 1.2*cos(x+60) = -1.2*cos(x+60-180) = -1.2*cos(x-120)) # and 1.2*cos(3x) = -1.2*cos(3x-180) # and 0.2*cos(x) = -0.2*cos(x - 180) # This way, the energies match exactly with the implementation using charmm dihedrals.) # # dihedralType dihedralstylename K1 phi1 K2 phi2 K3 phi3 write_once("In Settings") { dihedral_coeff @dihedral:delta60_0 class2 1.2 120.0 0 0 1.2 180.0 dihedral_coeff @dihedral:turn class2 0 0 0 0 0.2 180.0 # All of the cross-terms (for the class2 force-field) are zero (see docs): dihedral_coeff @dihedral:delta60_0 class2 mbt 0 0 0 0 dihedral_coeff @dihedral:delta60_0 class2 ebt 0 0 0 0 0 0 0 0 dihedral_coeff @dihedral:delta60_0 class2 at 0 0 0 0 0 0 0 0 dihedral_coeff @dihedral:delta60_0 class2 aat 0 0 0 dihedral_coeff @dihedral:delta60_0 class2 bb13 0 0 0 dihedral_coeff @dihedral:turn class2 mbt 0 0 0 0 dihedral_coeff @dihedral:turn class2 ebt 0 0 0 0 0 0 0 0 dihedral_coeff @dihedral:turn class2 at 0 0 0 0 0 0 0 0 dihedral_coeff @dihedral:turn class2 aat 0 0 0 dihedral_coeff @dihedral:turn class2 bb13 0 0 0 } # Generate 4-body interactions whenever 4 consecutively bonded atoms satisfy # the following type requirements: write_once("Data Dihedrals By Type") { # dihedralType atomtypes1 2 3 4 bondtypes1 2 3 @dihedral:delta60_0 @atom:H @atom:L @atom:H @atom:L * * * @dihedral:delta60_0 @atom:H @atom:H @atom:L @atom:L * * * @dihedral:delta60_0 @atom:H @atom:L @atom:L @atom:H * * * @dihedral:delta60_0 @atom:L @atom:H @atom:H @atom:L * * * @dihedral:turn @atom:N @atom:* @atom:* @atom:* * * * @dihedral:turn @atom:N @atom:N @atom:* @atom:* * * * @dihedral:turn @atom:N @atom:N @atom:N @atom:* * * * @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * #### Comment out the next 6 lines: (They are redundant with the lines above) ## @dihedral:delta60_0 @atom:L @atom:H @atom:L @atom:H * * * ## @dihedral:delta60_0 @atom:L @atom:L @atom:H @atom:H * * * ## @dihedral:turn @atom:N @atom:N @atom:N @atom:N * * * ## @dihedral:turn @atom:* @atom:N @atom:N @atom:N * * * ## @dihedral:turn @atom:* @atom:* @atom:N @atom:N * * * ## @dihedral:turn @atom:* @atom:* @atom:* @atom:N * * * ################################################################### } } # 1beadProtSci2010 (namespace) system.lt000066400000000000000000000002551505070741300360710ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/moltemplate_filesimport "1beadProtSci2010.lt" using namespace 1beadProtSci2010 prot = new 4HelixBundle write_once("Data Boundary") { 0 100 xlo xhi 0 100 ylo yhi 0 100 zlo zhi } moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.min000066400000000000000000000005031505070741300324700ustar00rootroot00000000000000# -- Init section -- include system.in.init # -- Atom definition section -- read_data system.data # -- Settings Section -- include system.in.settings # -- Run section -- dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz minimize 1.0e-5 1.0e-7 500 2000 write_data system_after_min.data moltemplate-2.22.4/examples/coarse_grained/protein_folding_examples/1beadProtSci2010/run.in.nvt000066400000000000000000000022011505070741300325110ustar00rootroot00000000000000# -- Init Section -- include system.in.init # -- Atom Definition Section -- # I you want to be careful, you can minimize the system first. # (Try using "run.in.min" and uncomment the line below) # read_data system_after_min.data read_data system.data # -- Settings Section -- include system.in.settings # -- Run Section -- timestep 0.008 dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) fix fxlan all langevin 0.4 0.4 1.0 48279 fix fxnve all nve # Notes: # The temperature is in reduced units and is set to 0.4. # The inverse-damping-rate "damp" (which has units of time) is set to 1.0. # (See http://lammps.sandia.gov/doc/fix_langevin.html) thermo_style custom step temp pe etotal press vol epair ebond eangle edihed thermo_modify norm no #(report total energy not energy / num_atoms) thermo 500 #(time interval for printing out "thermo" data) restart 10000000 restart_nvt run 1000000 write_data system_after_nvt.data moltemplate-2.22.4/examples/coarse_grained/simple_examples/000077500000000000000000000000001505070741300241005ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/000077500000000000000000000000001505070741300300335ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/README.md000066400000000000000000000021721505070741300313140ustar00rootroot000000000000002-bead Heteropolymer Example ==================== #### Images This directory contains an example of a couarse-grained (vaguely protein-like) heteropolymer consisting of 14 residues, each of which has 2 particles (one backbone bead, CA, one residue bead, R). There are 27 copies of this polymer in the simulation. There are two types of residues, H and P. The sidechain beads from the H residue are attracted to each other ("HR", orange). All other particles are repulsive. ### Instructions Instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. #### Step 1) README_setup.sh This file explains how to use moltemplate.sh to build the files that LAMMPS needs. #### Step 2) README_run.sh This file explains how to use LAMMPS to run a simulation using the files you created in step 1. moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/README_run.sh000077500000000000000000000012261505070741300322140ustar00rootroot00000000000000# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.nvt # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/README_setup.sh000077500000000000000000000012431505070741300325470ustar00rootroot00000000000000# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/README_visualize.txt000066400000000000000000000054221505070741300336270ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/images/000077500000000000000000000000001505070741300313005ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/images/monomer_H.png000066400000000000000000000237511505070741300337410ustar00rootroot00000000000000PNG  IHDRB@ pHYs  tIME  IDATx}i$WuwYUo a,@R7q03 -fxl -3 cx88 4;`Z HHOo{9ܛ%13ޫ=w&fW+kqgcCGn:~cagcK~luǗ[W1PA Bu1'#}/,L\pk`M>`X@DFvǖ~+1ݘr|d197pX3 3d!IȒqr<`L7?_}b?a7!Pq.b""2 pΣKFpdжh[Tu-8a,̂l|{wz~աQ ^6W e8G]0`<$ty턅DiE>&v3bsWu ׼媱ˊ{ ,e޼DD0T.D֢Q2X^ F,so1,맮{Sعlal׮xԒ _HtmTΥdODAX @HcFLYvdA֡Pרluga5d ΢2o:[KOV hAX ",ft3tbDZĈ8Ƃւ1d Y/\}ӧ{;n]l6~4i_k̃י!$FH]]&671b{M MY` c _?`r[*o)[CYm,=IVJ H,#m-lna{6;lE c+Lf7%?֋'>zA.QpG,` Rl S8ln8YE۪*1 "2IxG>x_8~<+ 0pH`A0 92 LbĄ&B@Y t!%kP[Z+ OYg{MV@kjJ` `@A2IB]lmNmag[YCJ um|k{a|o\3 3 +b]u&uIڀY]l`g;0k̒X Xeg k*ŵE Jξ^0_$A/H` Yksgd!-)IL)8&l޾Vs޼~x ["&\@b0!AbB"Bd"" b8kιף+ F$2C8?K3Y1h4 gp׏+ s>{6Ȯ62"gJ94x` 񘌷vc,`iK/a2FX"#Ԇ.Ķ ]H]L]Ȓ77 x\6On"hhs4lD!%`,5[W&ѨdP98EB蔒0KJI33@DUީ%rwp|no:aNCXV0sCZPUUzD1F#L`,&q %%C^![i8z·q=4f xD?KkeBWc,-cU,`ye FT5| A&$yN\w5wb}]0/V `oq7d(0IYFQ=B5*5Fuޡe>BdY(2RVF,Tgѱje eDc(Z D è, Y! 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(8([ZLCG(;yXLպ3B!*>khH1 B&~%hiT&|BEB!r<@gc1[GHpN,NB9LOuH4NYxx\WdA!GBQB!5֔6x :9B!o0"R5I/GGFL E!@QB!wxw3CiurA!VMAL]baAmBA!"B!$!ښËc5wB! q.yp]`D!/}jqλrIENDB`moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/moltemplate_files/000077500000000000000000000000001505070741300335405ustar00rootroot00000000000000README.sh000077500000000000000000000003141505070741300347530ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/moltemplate_files# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. README.txt000066400000000000000000000020101505070741300351500ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/moltemplate_files# In this example, we define two types of molecules: "H" and "P", # both containing two atoms, whose ids (names) are "ca" and "r", # and whose atom-types vary. # # "H" molecules: "P" molecules: # ("hydrophobic") ("polar"/"hydrophilic") # # @HR @PR # | | # @CA @CA # # Eventually, we will connect multiple "H" and "P" molecules # together to form a polymer, as shown below: # # @HR @HR # | | # _@CA_ _@CA_ # ... -.@CA-' `-@CA-' ` ... # | | # @PR @PR # # The "H" and "P" molecules both share the same type of # backbone atom ("CA"), but have their own custom "r" # sidechain atoms with different properties: # The "HR" atoms belonging to "H" molecules are attracted to each other. # The "PR" atoms in "P" molecules are not. forcefield.lt000066400000000000000000000114711505070741300361300ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/moltemplate_files# Define a "ForceField" object. # A force field in moltemplate is any object containing mostly pair_coeff, # bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type", # "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges") # information. Later, when we define molecules (such as "H" and "P"), we can # borrow these atom types, bond-rules and force field parameters. This way, # bonds and angular interactions are generated automatically according to # atom (and bond) type. # (You can also assign charge by atom type. However in this example I assigned # charge to each atom manually (not by type). The OPLSAA examples in the # "all_atoms" directory demonstrate how to assign charge by atom type.) HPForceField { # LAMMPS supports a large number of "styles" (ie. equations for calculating # forces between particles). At some point, we must eventually select the # formulas we want to use. This can be done anywhere, but we might as # well specify that now. Later on we will specify the parameters # which go into these equations. write_once("In Init") { units real atom_style full bond_style harmonic angle_style harmonic dihedral_style charmm pair_style lj/cut 11.0 # If charges are needed, (assuming biopolymers), try one of: #dielectric 80.0 #pair_style lj/cut/coul/debye 0.1 11.0 # or (for short distances, below a couple nm) #pair_style lj/charmm/coul/charmm/implicit 9.0 11.0 pair_modify mix arithmetic special_bonds lj 0.0 0.0 0.0 } # There are 3 atom types: write_once("Data Masses") { @atom:CA 13.0 @atom:HR 50.0 @atom:PR 50.0 } # 2-body (non-bonded) interactions: # # Uij(r) = 4*eps_ij * ( (sig_ij/r)^12 - (sig_ij/r)^6 ) # (for details see http://lammps.sandia.gov/doc/pair_lj.html) # # Hydrophobic side-chain (R) atoms are attractive (large epsilon parameter). # Polar side-chains and backbone atoms are not attractive (small epsilon). # # i j eps sig # write_once("In Settings") { pair_coeff @atom:CA @atom:CA 0.10 2.0 pair_coeff @atom:HR @atom:HR 2.50 3.6 pair_coeff @atom:PR @atom:PR 0.10 3.6 } # (By default, interactions between different AtomTypes use "arithmetic"rules: # eps_ij=sqrt(eps_ii*eps_ij) and sig_ij=0.5*(sig_ii+sig_jj) # Look for the line containing "pair_modify mix arithmetic" below...) # Optional: Assign bond types @bond:Backbone or @bond:Sidechain # according to atom type. (This can be overridden.) write_once("Data Bonds By Type") { @bond:Backbone @atom:CA @atom:CA @bond:Sidechain @atom:CA @atom:HR @bond:Sidechain @atom:CA @atom:PR } # 2-body (bonded) interactions: # # Ubond(r) = (k/2)*(r-0)^2 # (for details see http://lammps.sandia.gov/doc/bond_harmonic.html) # # The corresponding command is: # # bond_coeff bondType k r0 # write_once("In Settings") { bond_coeff @bond:Sidechain 30.0 3.4 bond_coeff @bond:Backbone 30.0 3.7 } # Rules for determining 3 and 4-body bonded interactions by type # angle-type atomType1 atomType2 atomType3 write_once("Data Angles By Type") { @angle:Backbone @atom:CA @atom:CA @atom:CA @angle:Sidechain @atom:CA @atom:CA @atom:*R # Note: "*R" <--> "HR" or "PR" } # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 write_once("Data Dihedrals By Type") { @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA @dihedral:RCCR @atom:*R @atom:CA @atom:CA @atom:*R #"*R" <--> "HR" or "PR" } # 3-body interactions in this example are listed by atomType and bondType # The atomIDs involved are determined automatically. The forumula used is: # # Uangle(theta) = (k/2)*(theta-theta0)^2 # (k in kcal/mol/rad^2, theta0 in degrees) # (for details see http://lammps.sandia.gov/doc/angle_harmonic.html) # # The corresponding command is: # # angle_coeff angleType k theta0 write_once("In Settings") { angle_coeff @angle:Backbone 30.00 114 angle_coeff @angle:Sidechain 30.00 123 } # 4-body interactions in this example are listed by atomType and bondType # The atomIDs involved are determined automatically. The forumula used is: # # Udihedral(phi) = K * (1 + cos(n*phi - d)) # # The d parameter is in degrees, K is in kcal/mol/rad^2. # (for details, see http://lammps.sandia.gov/doc/dihedral_charmm.html) # # The corresponding command is # dihedral_coeff dihedralType K n d w (ignore "w") write_once("In Settings") { dihedral_coeff @dihedral:CCCC -0.5 1 -180 0.0 dihedral_coeff @dihedral:RCCR -1.5 1 -180 0.0 } # write_once("In Settings") } # HPForceField monomer_H.lt000066400000000000000000000011611505070741300357440ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/moltemplate_files# Define the "H" monomer type ("H" <--> "hydrophobic") import "forcefield.lt" # defines "HPForceField" H inherits HPForceField { # atom-id(name) mol-id atom-type charge x y z write("Data Atoms") { $atom:ca $mol:... @atom:CA 0.0 0.000 1.0000 0.0000000 $atom:r $mol:... @atom:HR 0.0 0.000 4.4000 0.0000000 } write("Data Bond List") { $bond:cr $atom:ca $atom:r } } # Note: The "..." in "$mol:..." tells moltemplate that this molecule may # be a part of a larger molecule, and (if so) to use the larger # molecule's id number as it's own. monomer_P.lt000066400000000000000000000011531505070741300357550ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/moltemplate_files# Define the "P" monomer type ("P" <--> "polar") import "forcefield.lt" # defines "HPForceField" P inherits HPForceField { # atom-id(name) mol-id atom-type charge x y z write("Data Atoms") { $atom:ca $mol:... @atom:CA 0.0 0.000 1.0000 0.0000000 $atom:r $mol:... @atom:PR 0.0 0.000 4.4000 0.0000000 } write("Data Bond List") { $bond:cr $atom:ca $atom:r } } # Note: The "..." in "$mol:..." tells moltemplate that this molecule may # be a part of a larger molecule, and (if so) to use the larger # molecule's id number as it's own. polymer.lt000066400000000000000000000046301505070741300355140ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/moltemplate_filesimport "monomer_H.lt" # defines the "H" molecular subunit import "monomer_P.lt" # defines the "P" molecular subunit Polymer { create_var {$mol} # optional:force all monomers to share the same molecule-ID # (The "Data Atoms" in H and P must use "$mol:..." notation.) # This causes mon1,mon2,mon3,...,mon14 to share the same molecule counter # because in the forcefield.lt file, the "..." in "$mol:..." preferentially # looks for a counter of that type in a parent molecule or earlier ancestor. # A polymer of alternating "H" and "P" monomers: mon1 = new P mon2 = new P.rot(180.0, 1,0,0).move(3.2,0,0) mon3 = new H.rot( 0.0, 1,0,0).move(6.4,0,0) mon4 = new H.rot(180.0, 1,0,0).move(9.6,0,0) mon5 = new H.rot( 0.0, 1,0,0).move(12.8,0,0) mon6 = new H.rot(180.0, 1,0,0).move(16.0,0,0) mon7 = new P.rot( 0.0, 1,0,0).move(19.2,0,0) mon8 = new P.rot(180.0, 1,0,0).move(22.4,0,0) mon9 = new P.rot( 0.0, 1,0,0).move(25.6,0,0) mon10 = new H.rot(180.0, 1,0,0).move(28.8,0,0) mon11 = new H.rot( 0.0, 1,0,0).move(32.0,0,0) mon12 = new H.rot(180.0, 1,0,0).move(35.2,0,0) mon13 = new P.rot( 0.0, 1,0,0).move(38.4,0,0) mon14 = new P.rot(180.0, 1,0,0).move(41.6,0,0) # Now, link the monomers together this way: write("Data Bond List") { $bond:backbone1 $atom:mon1/ca $atom:mon2/ca $bond:backbone2 $atom:mon2/ca $atom:mon3/ca $bond:backbone3 $atom:mon3/ca $atom:mon4/ca $bond:backbone4 $atom:mon4/ca $atom:mon5/ca $bond:backbone5 $atom:mon5/ca $atom:mon6/ca $bond:backbone6 $atom:mon6/ca $atom:mon7/ca $bond:backbone7 $atom:mon7/ca $atom:mon8/ca $bond:backbone8 $atom:mon8/ca $atom:mon9/ca $bond:backbone9 $atom:mon9/ca $atom:mon10/ca $bond:backbone10 $atom:mon10/ca $atom:mon11/ca $bond:backbone11 $atom:mon11/ca $atom:mon12/ca $bond:backbone12 $atom:mon12/ca $atom:mon13/ca $bond:backbone13 $atom:mon13/ca $atom:mon14/ca } # Use "Data Bonds" instead if you prefer to assign the bond types manually: # write("Data Bonds") { # $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca # $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca # : : : : # } } # Polymer # Angle, dihedral and improper interactions between monomers will be generated # automatically according to the instructions in the "forcefield.lt" file. system.lt000066400000000000000000000012721505070741300353500ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/moltemplate_filesimport "polymer.lt" # Specify the periodic boundary conditions: write_once("Data Boundary") { 0 180.0 xlo xhi 0 180.0 ylo yhi 0 180.0 zlo zhi } # Create 27 polymers (=3x3x3) in a rectangular grid polymers = new Polymer [3].move(60.0, 0, 0) [3].move(0, 60.0, 0) [3].move(0, 0, 60.0) # ----- everything below is optional: ----- # Shift some of the polymers in the Z direction by a distance of 20.0 polymers[1][*][*].move(0,0,20) # We applied this move command to all the # polymers in the middle slab (with constant X). # More examples of applying the "move" command: polymers[*][1][*].move(20,0,0) polymers[*][*][1].move(0,20,0) moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_heteropolymer/run.in.nvt000066400000000000000000000012701505070741300317750ustar00rootroot00000000000000# -- Init Section -- include system.in.init # -- Atom Definition Section -- read_data system.data # -- Settings Section -- include system.in.settings # -- Run Section -- timestep 2.0 dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) fix fxlan all langevin 300.0 300.0 5000.0 48279 fix fxnve all nve thermo_style custom step temp pe etotal press vol epair ebond eangle edihed thermo 1000 # time interval for printing out "thermo" data run 40000000 write_data system_after_nvt.data moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/000077500000000000000000000000001505070741300266245ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/README.md000066400000000000000000000020571505070741300301070ustar00rootroot000000000000002-bead Heteropolymer Example ==================== #### Images This directory contains an example of a couarse-grained (vaguely protein-like) heteropolymer consisting of 14 residues, each of which has 2 particles (one backbone bead, CA, one residue bead, R). The "R" beads are attracted to each other. There are 27 copies of this polymer in the simulation. ### Instructions Instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. #### Step 1) README_setup.sh This file explains how to use moltemplate.sh to build the files that LAMMPS needs. #### Step 2) README_run.sh This file explains how to use LAMMPS to run a simulation using the files you created in step 1. moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/README_run.sh000077500000000000000000000012261505070741300310050ustar00rootroot00000000000000# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.nvt # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/README_setup.sh000077500000000000000000000012431505070741300313400ustar00rootroot00000000000000# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/README_visualize.txt000066400000000000000000000054641505070741300324260ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.15 -0.05} pbc box -shiftcenterrel {-0.05 -0.15 -0.05} -width 1.6 -style tubes Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/images/000077500000000000000000000000001505070741300300715ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/images/2bead_monomer.jpg000066400000000000000000000073101505070741300333050ustar00rootroot00000000000000JFIFHHC       C x? 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H1I'{ nfb',*PXfB&zmcymA%ę$q.=\i.&f۝!{52W?LӬFk9Df =pϋO/=fi6GJ.tqL 5+Vc'0숦JR;Oq~oFzc=s^c5D7{s3վcKч>^z\l3־~|h]y= }|moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/images/plus.svg000066400000000000000000000036001505070741300315740ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/images/rightarrow.svg000066400000000000000000000036041505070741300330050ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/moltemplate_files/000077500000000000000000000000001505070741300323315ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/moltemplate_files/README.sh000077500000000000000000000003141505070741300336230ustar00rootroot00000000000000# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. README.txt000066400000000000000000000011451505070741300337510ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/moltemplate_files# In this example, we construct a large molecule ("Polymer") # from multiple smaller molecular subunits ("Monomer"). # The "Monomer" molecule contains two atoms (type "CA", and "R") # # "Monomer" # # @R # | # @CA # # Eventually, we will connect multiple "Monomer" molecular subunits # together to form a polymer, as shown below: # # @R @R # | | # _@CA_ _@CA_ # ... -.@CA-' `-@CA-' ` ... # | | # @R @R forcefield.lt000066400000000000000000000072451505070741300347250ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/moltemplate_files # Define a "ForceField" object. # A force field in moltemplate is any object containing mostly pair_coeff, # bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type", # "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges") # information. Later on when we define molecule objects, we can access all # of the atom types and force field parameters here using "inherits ForceField". # (See "monomer.lt" for example.) ForceField { # LAMMPS supports a large number of "styles" (ie. equations for calculating # forces between particles). At some point, we must eventually select the # formulas we want to use. This can be done anywhere, but we might as # well specify that now. Later on we will specify the parameters # which go into these equations. write_once("In Init") { # -- Styles used in "ForceField" -- # -- (Changing these styles will change the formulas above) -- units real atom_style full bond_style harmonic angle_style harmonic dihedral_style charmm pair_style lj/cut 11.0 } # There are 2 atom types: "CA" and "R" write_once("Data Masses") { @atom:CA 13.0 @atom:R 50.0 } # ---- 2-body (non-bonded) interactions: ---- # U(r) = 4*epsilon((sigma/r)^12 - (sigma/r)^6) # (for details see http://lammps.sandia.gov/doc/pair_lj.html) # atom-type atom-type epsilon sigma write_once("In Settings") { # Pairwise (non-bonded) interactions: # atomType1 atomType2 epsilon sigma pair_coeff @atom:CA @atom:CA 0.10 2.0 pair_coeff @atom:R @atom:R 0.50 3.6 # (Interactions between different atoms are determined by mixing rules.) } # ---- 2-body (bonded) interactions: ---- # # Ubond(r) = k*(r-r0)^2 # (for details see http://lammps.sandia.gov/doc/bond_harmonic.html) # write_once("In Settings") { # bond-type k r0 bond_coeff @bond:Sidechain 15.0 3.4 bond_coeff @bond:Backbone 15.0 3.7 } # ---- 3-body angle (hinge) interactions: ---- # Rules for determining 3-body (angle) interactions by atom & bond type: # angle-type atomType1 atomType2 atomType3 bondType1 bondType2 write_once("Data Angles By Type") { @angle:Backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:* @angle:Sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:* } # Force-field parameters for 3-body (angle) interactions: # # Uangle(theta) = k*(theta-theta0)^2 # (for details see http://lammps.sandia.gov/doc/angle_harmonic.html) # write_once("In Settings") { # angle-type k theta0 angle_coeff @angle:Backbone 30.00 114 angle_coeff @angle:Sidechain 30.00 132 } # ---- 4-body dihedral interactions ---- # 4-body interactions in this example are listed by atomType # Rules for determining 4-body (dihedral) interactions by atom & bond type: write_once("Data Dihedrals By Type") { # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bType2 bType3 @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:* @dihedral:RCCR @atom:R @atom:CA @atom:CA @atom:R @bond:* @bond:* @bond:* } # The forumula used is: # # Udihedral(phi) = K * (1 + cos(n*phi - d)) # # The d parameter is in degrees, K is in kcal/mol/rad^2. # (for details, see http://lammps.sandia.gov/doc/dihedral_charmm.html) # # The corresponding command is # dihedral_coeff dihedralType K n d w(ignored) write_once("In Settings") { dihedral_coeff @dihedral:CCCC -0.5 1 -180 0.0 dihedral_coeff @dihedral:RCCR -1.5 1 -180 0.0 } } # "ForceField" monomer.lt000066400000000000000000000011741505070741300342720ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/moltemplate_filesimport "forcefield.lt" # contains force-field parameters Monomer inherits ForceField { write("Data Atoms") { # atomId molId atomType charge x y z $atom:ca $mol:... @atom:CA 0.0 0.000 1.0000 0.0000000 $atom:r $mol:... @atom:R 0.0 0.000 4.4000 0.0000000 } write("Data Bonds") { # bond-id bond-type atom-id1 atom-id2 $bond:cr @bond:Sidechain $atom:ca $atom:r } } # NOTE: The "..." in "$mol:..." tells moltemplate that this molecule is part # of a larger molecule, and to use the larger parent object's # molecule id number as it's own. polymer.lt000066400000000000000000000017351505070741300343100ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/moltemplate_filesimport "monomer.lt" # <-- defines "Monomer" and "ForceField" Polymer inherits ForceField { # The next line is optional create_var {$mol} # force all monomers to share the same molecule-ID # Now create some monomers mon1 = new Monomer mon2 = new Monomer.rot(180.0, 1,0,0).move(3.2,0,0) mon3 = new Monomer.move(6.4,0,0) mon4 = new Monomer.rot(180.0, 1,0,0).move(9.6,0,0) mon5 = new Monomer.move(12.8,0,0) mon6 = new Monomer.rot(180.0, 1,0,0).move(16.0,0,0) mon7 = new Monomer.move(19.2,0,0) # Now, link the monomers together this way: write("Data Bonds") { $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca $bond:backbone3 @bond:Backbone $atom:mon3/ca $atom:mon4/ca $bond:backbone4 @bond:Backbone $atom:mon4/ca $atom:mon5/ca $bond:backbone5 @bond:Backbone $atom:mon5/ca $atom:mon6/ca $bond:backbone6 @bond:Backbone $atom:mon6/ca $atom:mon7/ca } } moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/moltemplate_files/system.lt000066400000000000000000000012271505070741300342200ustar00rootroot00000000000000import "polymer.lt" # Specify the periodic boundary conditions: write_once("Data Boundary") { 0 90.0 xlo xhi 0 90.0 ylo yhi 0 90.0 zlo zhi } # Create 27 polymers in a rectangular grid polymers = new Polymer [3].move(0, 0, 30.0) [3].move(0, 30.0, 0) [3].move(30.0, 0, 0) # ------------ Optional: ------------ # Now (for fun) shift some of the polymers # in the x direction by a distance of 20.0 # Suppose we want to move the middle slice # (which has constant Z). We do that this way: # polymers[1][*][*].move(20,0,0) # more examples: # polymers[*][1][*].move(0,0,20) # polymers[*][*][1].move(0,20,0) moltemplate-2.22.4/examples/coarse_grained/simple_examples/2bead_polymer/run.in.nvt000066400000000000000000000012701505070741300305660ustar00rootroot00000000000000# -- Init Section -- include system.in.init # -- Atom Definition Section -- read_data system.data # -- Settings Section -- include system.in.settings # -- Run Section -- timestep 2.0 dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) fix fxlan all langevin 300.0 300.0 5000.0 48279 fix fxnve all nve thermo_style custom step temp pe etotal press vol epair ebond eangle edihed thermo 1000 # time interval for printing out "thermo" data run 40000000 write_data system_after_nvt.data moltemplate-2.22.4/examples/coarse_grained/simple_examples/lennard_jones_cylindrical_container/000077500000000000000000000000001505070741300333405ustar00rootroot00000000000000README.md000066400000000000000000000014151505070741300345410ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/lennard_jones_cylindrical_containerLennard-Jones Cylindrical Container ==================== ### Images ### Details This example demonstrates how to build a simple system containing mobile and immobile atoms using moltemplate. An immobile tube is constructed of Lennard Jones particles (see "system.lt") interacting with a fluid composed of (similar sized) Lennard Jones particles. ### Instructions Instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. #### Step 1) README_setup.sh This file explains how to use moltemplate.sh to build the files that LAMMPS needs. #### Step 2) README_run.sh This file explains how to use LAMMPS to run a simulation using the files you created in step 1. README_run.sh000077500000000000000000000014521505070741300354430ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/lennard_jones_cylindrical_container# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.nvt # Run a simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel # (But for a system of this small size, it should not be necessary.) #mpirun -np 4 lmp_mpi -i run.in.nvt #or #mpirun -np 4 lmp_mpi -i run.in.npt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000012431505070741300357750ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/lennard_jones_cylindrical_container# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055331505070741300370600ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/lennard_jones_cylindrical_container ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 -0.5 -0.5} pbc box -shiftcenterrel {0.0 -0.5 -0.5} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) images/000077500000000000000000000000001505070741300345265ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/lennard_jones_cylindrical_containerplus.svg000066400000000000000000000036001505070741300362310ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/lennard_jones_cylindrical_container/images image/svg+xml rightarrow.svg000066400000000000000000000036041505070741300374420ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/lennard_jones_cylindrical_container/images image/svg+xml tubewall+solvent_t=0steps.jpg000066400000000000000000000674701505070741300423320ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/lennard_jones_cylindrical_container/imagesJFIFHHC     C   % K 1exFg'YnHTvf^$Kff%cNת{4͏/1\p߭!W)79X|n}&FRB~ 19HfX3X`[]c cӦyw@Y~[\הp؎g1gQg Ͷkӛ^Qn #Vn3&lgԃPv=-o\f'Լ>{U7έ1i^kW*-.K_M_̮{$[[u>.XuZYR⯹X ?R|ՇVS͚B_¯G贾wpiOt]]V#ق:o\ һbzyyc g_oi|VqVܪnƯ*cLPx5sWRQL&̟nRQ |̔ݖmb Ӷn0'&ɝhՌkx;2vga_81%~Tv￞(qQƷb+ft@ꛍWHn;va (m[PD7q)ߵf?J@ACmD Br,sv3bVP:f;i)8@h*~ujýP:'& >̀#>Qy1k&RaOg6e-0ڒ'+D7q:S[\/'Y@ ^»cމ gmf@ EiZ&#JO:ugo6wtL y ` Z [mwc靲u>)(:2#u<@ ;-bwgKjroǩ%RRx4{3tLnuxL&&6'un;\e%~RU\u/Ъ>~yo2A]Zq:.Z/xq:/[.kmzvuj_=[~hJR۝9FK~vsRU|u'Ъ>~yoԀ>qVZ- ^>דNn [ҍwNfź A|~N{w6ɩ^fo]fe ̀15+whiEWl<~׃MML;+PZ2#\Gj>mqRmٙ n»kG-?8\zYg*>ϗNHm Wԋwz[5LFBUr/c]Dֳ 8z*3yhy-OAT>81^`_6ho  쫶H1E튶3ɋ lqNX-vK Ueɪb<*^εw_]/P߮l^sv{u݊7Q~4jŦb]٬_'YUuC.خzW}<5g2{ {mGw]\%i!˯$~~qaҽi<2 ש}sq0@_avpv^oߣ "k6jey zY1uKD m@gԁ=Vd)5f 58pvDLwD ? 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SolventParticle { # atomID molID atomType charge x y z write("Data Atoms") { $atom:s $mol:. @atom:s 0.0 0.0 0.0 0.0 } write_once("Data Masses") { @atom:s 10.0 } write_once("In Settings") { # i j epsilon sigma cutoff pair_coeff @atom:s @atom:s 0.60 3.0 7.5 #<--attractive group groupS type @atom:s #(Atoms of this type belong to the "S" group) } } system.lt000066400000000000000000000030261505070741300406540ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/lennard_jones_cylindrical_container/moltemplate_filesimport "wall_particle.lt" # Create an immobile "wall" out of "WallParticle"s # arranged in the shape of a tube with radius 9.6 tube = new WallParticle.move(0,9.6,0) [20].rot(18,3.0,0,0) [20].move(3.0,0,0) # Add some "SolventParticle"s to the center of the tube: import "solvent_particle.lt" solvent = new SolventParticle [20].move(3.0,0,0) [3].move(0,3.0,0) [3].move(0,0,3.0) # These "solvent" particles currently occupy a rectangular region from # 0 to 6.0 in the y and z directions. Center them all using .move(): solvent[*][*][*].move(0,-3.0,-3.0) # Define the periodic boundary conditions for our system write_once("Data Boundary") { 0.0 60.0 xlo xhi -20.0 20.0 ylo yhi -20.0 20.0 zlo zhi } # LAMMPS supports a large number of force-field styles. We must select # which ones we need. This information belongs in the "In Init" section (and # (you can specify it anywhere in your LT files, multiple times if you like). # If different molecules use different force-field styles, you can use hybrid # styles. (In this example the molecules share the same pair_style.) write_once("In Init") { units real atom_style full pair_style lj/cut 9.0 # If you have charged molecules immersed in a salty implicit # solvent, you might try something like this this instead: # pair_style lj/cut/coul/debye 0.1 9.0 pair_modify mix arithmetic dielectric 80.0 special_bonds lj 0.0 0.0 0.0 } wall_particle.lt000066400000000000000000000011601505070741300421470ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/lennard_jones_cylindrical_container/moltemplate_files# The two files "wall_particle.lt" and "solvent_particle.lt" # define two very simple molecules containing one atom each. # Both atoms have the same size (the have the same LJ sigma parameter). WallParticle { # atomID molID atomType charge x y z write("Data Atoms") { $atom:w $mol:. @atom:w 0.0 0.0 0.0 0.0 } write_once("Data Masses") { @atom:w 10.0 } write_once("In Settings") { # i j epsilon sigma cutoff pair_coeff @atom:w @atom:w 0.05 3.0 7.5 #<--repulsive (approximately) group groupW type @atom:w #(Atoms of this type belong to the "W" group) } } run.in.nvt000066400000000000000000000025221505070741300352240ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/lennard_jones_cylindrical_container# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details) # -- Init Section -- include system.in.init # -- Atom Definition Section -- read_data system.data # -- Settings Section -- include system.in.settings # Use "neigh_modify" to turn off calculation of interactions between immobilized # atoms. (Note: The "groupW" group was defined in the file "system.in.settings") neigh_modify exclude group groupW groupW # -- Run Section -- timestep 1.0 dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal vol epair ebond eangle edihed thermo 500 # time interval for printing out "thermo" data # Optional: Improve efficiency by omitting the calcuation of interactions # between immobile atoms. (Note: This is not optional under NPT conditions.) neigh_modify exclude group groupW groupW # Only the groupW atoms are immobile. group mobile subtract all groupW # The next two lines recalculate the temperature # using only the mobile degrees of freedom: compute tempMobile mobile temp # Integrate the equations of motion: fix fMoveStuff mobile nvt temp 300.0 300.0 100.0 fix_modify fMoveStuff temp tempMobile run 100000 write_data system_after_nvt.data moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/000077500000000000000000000000001505070741300305275ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/README.md000066400000000000000000000031501505070741300320050ustar00rootroot00000000000000polymer translocation ===================== This example contains a (crude and somewhat simple) example of the translocation of a (rather short) polymer through a hole in a wall, surrounded by an explicit LJ solvent. ### Images #### Video https://www.youtube.com/watch?v=hxAufspeg2s ### Instructions Instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. #### Step 1) README_setup.sh This file explains how to use moltemplate.sh to build the files that LAMMPS needs. #### Step 2) README_run.sh This file explains how to use LAMMPS to run a simulation using the files you created in step 1. Note that there are two ways to run this simulation, at constant volume or at constant pressure. When the simulation is run at constant pressure, the polymer and the liquid is expelled through the openning as the simulation box expands. *(Running simulations containing immobile objects at constant pressure in LAMMPS is complicated. See the "run.in.npt" file for details.)* ### Prerequisites To run the simulation at constant pressure LAMMPS must be compiled with the "RIGID" package enabled. So if LAMMPS generates the following error: "rigid: Unknown fix", then you must follow [these instructions](https://docs.lammps.org/Build_package.html), and recompile LAMMPS. moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/README_run.sh000077500000000000000000000017041505070741300327110ustar00rootroot00000000000000# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.nvt # Run a simulation at constant volume #or lmp_mpi -i run.in.npt # Run a simulation at constant pressure # (Note: Constant pressure conditions have not been # well tested. The "run.in.npt" script may fail.) # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.nvt #or #mpirun -np 4 lmp_mpi -i run.in.npt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/README_setup.sh000077500000000000000000000012431505070741300332430ustar00rootroot00000000000000# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055311505070741300342450ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/images/000077500000000000000000000000001505070741300317745ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/images/plus.svg000066400000000000000000000036001505070741300334770ustar00rootroot00000000000000 image/svg+xml polymer_LR.jpg000066400000000000000000000127001505070741300345030ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/imagesJFIFHHC       C   .,"B !1AQ"a#2qRBr$3CSbcs-!1"AQ2a#qB ?WfŎ2ҏ -a$ :>=5Tq #@>u=+p$%m0nIWe4 ;-CtoG ւ kr5JT:ґV0]oo%?u.\ڷ ˊ~⊐Y4BA s:nDP댩Y VY zR6+ami!CGM&GWOa6㍷%OH*aJ_p `g2By'>W}o{]&5" w gTR]r!Ϡ$4ԛvcϾ(r Oy=ukY 7}rAe=mxuGfW`ReGJ@*N<W+q(A w$Z&<9'duMuUZzsũU,) 5Uť[c!J9<J'Cq mAxp{>0* zVT0Z{*_oXX@f$͎Umdt&׺8묷lRϧ"-࢕!'>[l1:R.f&P 2CaJBFcTuV="[Xg}:դSQNBC%DS7L-D6nQW+ #ǡۏOX,= c;wkPPF9$;N):(Yz*ݼ*iLK<).dA!T =E(J2^uԸ9ltdUOTfB\G]Tmn5O쵡yImd:7U&MZK`9Ԓ~z9{M.({B-`iC) ֭%ۜqf;H7{PdE]L5iINA!E'["U) :¼2ӟ#ct1hPkoe554Y%ߓm!ڤsz4y?y## y-ƅ8X ƓI{Ӛ4Ȏ4܉*H+uš.a!\%!+H $`JWt8rSx* z!:=2C(oCZ:+Z@d̝1#>1±ǢUʷ1KW؇ikMneی%kO=9cUՌx!qH%%)Smऑ|D?:cӭTzBvN8w()jQ?hQnۗ7Xe5qۈBp0x,h#'i(iJ#T;auU4( [+w~Մ'|zoo|_Rn `\zV^/d(v%MO-9 4Y w,p~zFQu%7^-Ƨ^2uq0Q$6d|A:I7Űʔ'UdT\=*8:{DdTbAV)d X5e,9t8c,|u^^ԋJ3la;I3Zxl! 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This contains atom types # and force-field parameters for the polymer. # Define the "Monomer" molecule type. Each "Monomer" contains 3 atoms. # (Later, we will link multiple "Monomer"s together to create a "Polymer".) Monomer inherits PForceField { # List the atoms, and their properties: # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:CA $mol:... @atom:CA 0.0 0.000 0.4000 0.00000 $atom:R1 $mol:... @atom:R 0.0 0.000 1.000 1.000 $atom:R2 $mol:... @atom:R 0.0 0.000 1.000 -1.000 } # (Note: The "..." in "$mol:..." tells moltemplate that this molecule may # be a part of a larger molecule, and (if so) to use the larger # parent object's molecule-id number as it's own.) # Now add a list of bonds connecting these 3 atoms together: # bond-id bond-type atom-id1 atom-id2 write("Data Bonds") { $bond:CR1 @bond:sidechain $atom:CA $atom:R1 $bond:CR2 @bond:sidechain $atom:CA $atom:R2 } # atom-type mass } # Monomer polymer.lt000066400000000000000000000034371505070741300362140ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/moltemplate_filesimport "monomer.lt" # <-- defines "Monomer" and "PForceField" # Define the "Polymer" molecule type: Polymer inherits PForceField { create_var {$mol} #Optional: Force all monomers to share the same molecule-ID # Make a list of monomers: # I could explicitly create each monomer using a list of commands like: # monomer1 = new Monomer # monomer2 = new Monomer.rot(180, 1,0,0).move(2.0,0,0) # monomer3 = new Monomer.rot(0, 1,0,0).move(4.0,0,0) # monomer4 = new Monomer.rot(180, 1,0,0).move(6.0,0,0) # : # monomer12 = new Monomer.rot(0, 1,0,0).move(22.0,0,0) # ...However in this example, I wanted to demonstrate how to accomplish # the same thing with just a single line using [] array notation: monomers = new Monomer [12].rot(180, 1,0,0).move(2.0, 0, 0) # Now, link the monomers together this way: write("Data Bonds") { $bond:bb1 @bond:Monomer/bb $atom:monomers[0]/CA $atom:monomers[1]/CA $bond:bb2 @bond:Monomer/bb $atom:monomers[1]/CA $atom:monomers[2]/CA $bond:bb3 @bond:Monomer/bb $atom:monomers[2]/CA $atom:monomers[3]/CA $bond:bb4 @bond:Monomer/bb $atom:monomers[3]/CA $atom:monomers[4]/CA $bond:bb5 @bond:Monomer/bb $atom:monomers[4]/CA $atom:monomers[5]/CA $bond:bb6 @bond:Monomer/bb $atom:monomers[5]/CA $atom:monomers[6]/CA $bond:bb7 @bond:Monomer/bb $atom:monomers[6]/CA $atom:monomers[7]/CA $bond:bb8 @bond:Monomer/bb $atom:monomers[7]/CA $atom:monomers[8]/CA $bond:bb9 @bond:Monomer/bb $atom:monomers[8]/CA $atom:monomers[9]/CA $bond:bb10 @bond:Monomer/bb $atom:monomers[9]/CA $atom:monomers[10]/CA $bond:bb11 @bond:Monomer/bb $atom:monomers[10]/CA $atom:monomers[11]/CA } } # Polymer # Angle, dihedral and improper interactions will be generated # automatically according to the instructions in "PForceField" polymer_forcefield.lt000066400000000000000000000106231505070741300403710ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/moltemplate_files# Define the "PForceField" object. # A force field in moltemplate is any object containing mostly pair_coeff, # bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type", # "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges") # information. Later on when we define molecule objects, we can access all # of the atom types and force field parameters here using "inherits ForceField". # (See "monomer.lt" for example.) PForceField { # LAMMPS supports a large number of "styles" (ie. equations for calculating # forces between particles). At some point, we must eventually select the # formulas we want to use. This can be done anywhere, but we might as # well specify that now. Later on we will specify the parameters # which go into these equations. write_once("In Init") { # -- Styles used in "ForceField" -- # -- (Changing these styles will change the formulas above) -- units real atom_style full bond_style harmonic angle_style harmonic dihedral_style opls pair_style lj/cut 11.0 } # There are 2 atom types: "CA" and "R" write_once("Data Masses") { @atom:CA 13.0 @atom:R 50.0 } # ---- 2-body (non-bonded) interactions: ---- # U(r) = 4*epsilon((sigma/r)^12 - (sigma/r)^6) # (for details see http://lammps.sandia.gov/doc/pair_lj.html) # atom-type atom-type epsilon sigma write_once("In Settings") { pair_coeff @atom:CA @atom:CA 0.05 2.0 pair_coeff @atom:R @atom:R 0.50 2.0 # (Interactions between different atoms are determined by mixing rules.) } # ---- 2-body (bonded) interactions: ---- # # Ubond(r) = k*(r-r0)^2 # (for details see http://lammps.sandia.gov/doc/bond_harmonic.html) # write_once("In Settings") { # bond-type k r0 bond_coeff @bond:sidechain 30.0 1.2 bond_coeff @bond:bb 30.0 2.0 # "bb" shorthand for "backbone" } # For a compound molecule consisting of smaller building blocks (such as a # polymer built from monomers), it is tedious to explicitly list all of the # angles, dihedrals in the entire molecule. Instead, you can define rules # for automatically generating all the angular interactions between bonded # atoms according to their connectivity and the atom/bond type. # Later, when you connect multiple monomers together to form a polymer, # appropriate bond-angle forces will be applied to these atoms automatically # (as well as dihedral and improper forces, if defined). # ---- 3-body angle (hinge) interactions ---- # Rules for determining 3-body interactions by type # angle-type atomType1 atomType2 atomType3 bondType1 bondType2 write_once("Data Angles By Type") { @angle:backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:* @angle:sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:* @angle:RCR @atom:R @atom:CA @atom:R @bond:* @bond:* } # ("@angle:RCR" defines the angle between the R-C-R atoms within a monomer. # The other angular interactions are between atoms in neighboring monomers.) # Force-field parameters for 3-body (angle) interactions: # # Uangle(theta) = k*(theta-theta0)^2 # (for details see http://lammps.sandia.gov/doc/angle_harmonic.html) # write_once("In Settings") { # angle-type k theta0 angle_coeff @angle:backbone 50.00 160 angle_coeff @angle:sidechain 50.00 120 angle_coeff @angle:RCR 50.00 120 } # ---- 4-body dihedral interactions ---- # Rules for determining 4-body (dihedral) interactions by atom & bond type: # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bType2 bType3 write_once("Data Dihedrals By Type") { @dihedral:backbn @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:* } # (A more realistic force field would have more dihedral and angle types) # The forumula used for dihedral interactions is: # # Udihedral(phi) = (K1/2)*(1+cos(phi)) + (K2/2)*(1+cos(2*phi)) + # ... (K3/2)*(1+cos(3*phi)) + (K4/2)*(1+cos(4*phi)) # (for details, see http://lammps.sandia.gov/doc/dihedral_opls.html) # # The corresponding command is write_once("In Settings") { # dihedral-type K1 K2 K3 K4 dihedral_coeff @dihedral:backbn 1.411036 -0.271016 3.145034 0.0 } } # "PForceField" solvent.lt000066400000000000000000000016351505070741300362150ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/moltemplate_files###################### SOLVENT ######################### import "solvent_single.lt" # Fill the simulation box with a solvent. # In this example, the solvent is made of many # copies of "MoleculeA" (which has only one atom). solvent = new MoleculeA [12].move(3.0,0,0) [12].move(0,3.0,0) [12].move(0,0,3.0) # To start with a reasonable conformation, it's a good idea to delete the # solvent where the walls or the polymer is going to be. Here we do it manually: delete solvent[*][*][2] # <-- 1st wall will go here delete solvent[*][*][8] # <-- 2nd wall will go here delete solvent[6-7][0-8][5-6] # <-- polymer will go here # Alternate notation: # [a:b] notation also works, however the "b" is a strict upper bound... # ...hence the last line is equivalent to "delete solvent[6:8][0:9][5:7]" # [a*b] notation also works, and is equivalent to [a-b] solvent_single.lt000066400000000000000000000011311505070741300375450ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/moltemplate_files# The two files "solvent_single.lt" and "wall_single.lt" # define two very simple molecules containing one atom each. # Both atoms have a similar size (the have the same sigma parameter). MoleculeA { # atomID molID atomType charge x y z write("Data Atoms") { $atom:a $mol:. @atom:a 0.0 0.0 0.0 0.0 } write_once("Data Masses") { @atom:a 10.0 } write_once("In Settings") { # i j epsilon sigma cutoff pair_coeff @atom:a @atom:a 0.60 3.0 7.5 #<--attractive group groupA type @atom:a #(Atoms of this type belong to the "A" group) } } system.lt000066400000000000000000000037061505070741300360500ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/moltemplate_files # LAMMPS supports a large number of force-field styles. We must select # which ones we need. This information belongs in the "In Init" section (and # (you can specify it anywhere in your LT files, multiple times if you like). # If different molecules use different force-field styles, you can use hybrid # styles. (In this example the molecules share the same pair_style.) write_once("In Init") { units real atom_style full bond_style harmonic angle_style harmonic dihedral_style opls pair_style lj/cut 9.0 # If you have charged molecules immersed in a salty implicit # solvent, you might try something like this this instead: # pair_style lj/cut/coul/debye 0.1 9.0 pair_modify mix arithmetic dielectric 80.0 special_bonds lj 0.0 0.0 0.0 } write_once("Data Boundary") { 0.0 36.0 xlo xhi 0.0 36.0 ylo yhi -18.0 18.0 zlo zhi } import "solvent.lt" import "walls.lt" import "polymer.lt" polymer = new Polymer polymer.rot(-90.0, 0,0,1) # rotate it -90 degrees around the Y axis polymer.move(19.5,22.5,16.5) # move it near the openning of the hole ####################### Notes: ######################### # # In this example we deleted solvent and wall molecule objects. # You can also delete a monomer inside the polymer. To do that use: # delete polymer/monomers[6] # You can also delete individual atoms, bonds, angles, dihedrals, & impropers # from existing molecules. For example to delete an atom in the middle # of the polymer try this. (Bonds and other interactions will also be removed.) # delete polymer/monomers[6]/CA # To delete a bond, try this # delete polymer/bb6 # Note: This will not delete the angular interactions if they were explicitly # defined (ie, using "Data Angles" instead of "Data Angles By Type"). # Delete explicit angle, dihedral, and improper interactions manually. # Note: In both cases the two molecule fragments will keep the same mol counter. wall_single.lt000066400000000000000000000011471505070741300370210ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/moltemplate_files# The two files "solvent_single.lt" and "wall_single.lt" # define two very simple molecules containing one atom each. # Both atoms have a similar size (the have the same sigma parameter). MoleculeB { # atomID molID atomType charge x y z write("Data Atoms") { $atom:b $mol:. @atom:b 0.0 0.0 0.0 0.0 } write_once("Data Masses") { @atom:b 10.0 } write_once("In Settings") { # i j epsilon sigma cutoff pair_coeff @atom:b @atom:b 0.05 3.0 7.5 #<--repulsive (approximately) group groupB type @atom:b #(Atoms of this type belong to the "B" group) } } walls.lt000066400000000000000000000010301505070741300356320ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/moltemplate_files####################### WALLS ########################## import "wall_single.lt" # Create a wall at position z=6.0 (6.0 = 2*3.0) wall1 = new MoleculeB [12].move(3.0, 0, 0) [12].move(0, 3.0, 0) wall1[*][*].move(0,0,6.0) # Create a second wall at position z=24.0 (24.0 = 8*3.0) wall2 = new MoleculeB [12].move(3.0, 0, 0) [12].move(0, 3.0, 0) wall2[*][*].move(0,0,24.0) # Now delete some of the molecules in "wall2" to create a hole. delete wall2[6-7][6-9] delete wall2[5-8][7-8] moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/run.in.npt000066400000000000000000000067651505070741300325010ustar00rootroot00000000000000# Requirements: # To run this system at constant pressure, it might help to compile LAMMPS with # the optional RIGID package, and use "fix rigid" on the carbon. (Optional.) # The use of fix rigid is controversial. This method is demonstrated below. # ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # Only the groupB atoms are immobile. group mobile subtract all groupB # Unfortunately you can not use the LAMMPS "minimize" command on this system # because there is no way to immobilize the wall atoms during minimization. # Instead, we can use langevin dynamics with a fast # damping parameter and a small timestep. print "--------- beginning minimization (using fix langevin) ---------" timestep 0.1 fix fxlan mobile langevin 1.0 1.0 100.0 48279 fix fxnve mobile nve # <-- needed by fix langevin (see lammps documentation) thermo 100 run 2500 unfix fxlan unfix fxnve # -- simulation protocol -- print "--------- beginning simulation (using fix npt) ---------" dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal press vol epair ebond eangle edihed thermo 200 # time interval for printing out "thermo" data # ------------------------- NPT --------------------------- # ------ CONTROVERSIAL METHOD (see below): ------ fix Ffreezestuff groupB rigid single force * off off off torque * off off off # Comment: # The use of "fix rigid" to immobilize an object is somewhat controversial. # Feel free to omit it. # (Neither Trung or Steve Plimpton use fix rigid for immobilizing # molecules, but I noticed that at NPT, it does a better job of maintaining # the correct volume. However "fix rigid" has changed since then (2011), # so this may no longer be true. Please use this example with caution.) # Thermostat+Barostat # Set temp=300K, pressure=200bar, and equilibrate volume only in the z direction fix fxMoveStuff mobile npt temp 300 300 100 z 200 200 1000.0 dilate mobile drag 2.0 # ---------------------------------------- # The next two lines recalculate the temperature using # only the mobile degrees of freedom (ie. water atom velocities): compute tempMobile mobile temp compute pressMobile all pressure tempMobile thermo_style custom step c_tempMobile c_pressMobile temp press vol fix_modify fxMoveStuff temp tempMobile reset_timestep 0 timestep 0.5 run 100000 timestep 1.0 run 100000 write_data system_after_npt.data # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also.) # ----- Comment: Avoid using fix rigid/npt on large single rigid objects ----- # # Use of the following is not recommended: # # fix Ffreezestuff groupB rigid/npt single temp 300 300 100 z 200 200 1000.0 force * off off off torque * off off off dilate mobile # (temp=300K, pressure=200bar, and equilibrate volume only in the z direction) # # In my experience, the system becomes unstable when applying "fix rigid/npt" # to the immobile atoms, while also applying "fix npt" on the solvent atoms. # (It is probably a bad idea to use two barostats simultaneously.) # ---------------------------------------------------------------------------- moltemplate-2.22.4/examples/coarse_grained/simple_examples/polymer_translocation/run.in.nvt000066400000000000000000000025211505070741300324710ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (See README_setup.sh for details) # -- Init Section -- include system.in.init # -- Atom Definition Section -- read_data system.data # -- Settings Section -- include system.in.settings # Use "neigh_modify" to turn off calculation of interactions between immobilized # atoms. (Note: The "groupB" group was defined in the file "system.insettings") neigh_modify exclude group groupB groupB # -- Run Section -- timestep 1.0 dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal vol epair ebond eangle edihed thermo 500 # time interval for printing out "thermo" data # Optional: Improve efficiency by omitting the calcuation of interactions # between immobile atoms. (Note: This is not optional under NPT conditions.) neigh_modify exclude group groupB groupB # Only the groupB atoms are immobile. group mobile subtract all groupB # The next two lines recalculate the temperature # using only the mobile degrees of freedom: compute tempMobile mobile temp # Integrate the equations of motion: fix fMoveStuff mobile nvt temp 300.0 300.0 100.0 fix_modify fMoveStuff temp tempMobile run 100000 write_data system_after_nvt.data moltemplate-2.22.4/examples/coarse_grained/simple_examples/random_heteropolymer/000077500000000000000000000000001505070741300303365ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/random_heteropolymer/README.md000066400000000000000000000034301505070741300316150ustar00rootroot00000000000000Random Heteropolymer Example ==================== This is an example of how to build a polymer out of randomly-chosen monomers. In this case, monomers will be chosen at random from two types (denoted "2bead" and "3bead", although you can have as many types as you like). You can also constrain the end-caps to be a particular type (eg "3bead"). #### Images Note that you still must manually connect the monomers together with bonds. (by adding linse to the "Data Bond List" section of the "polymer.lt" file located in the moltemplate_files directory). Also note that the properties of the bonds connecting monomers (ie length, rigidity) will be automatically determined, depending on atoms at that location in the polymer. Similarly 3-body angle, and 4-body dihedral interactions will be determined automatically (according to rules inside the "forcefield.lt" file). For more details, see the "Random Arrays" section of the moltemplate manual. *([here](https://moltemplate.org/doc/moltemplate_manual.pdf#subsection.8.4) and [here](https://moltemplate.org/doc/moltemplate_manual.pdf#subsubsection.8.4.1))* ### Instructions Instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. #### Step 1) README_setup.sh This file explains how to use moltemplate.sh to build the files that LAMMPS needs. #### Step 2) README_run.sh This file explains how to use LAMMPS to run a simulation using the files you created in step 1. moltemplate-2.22.4/examples/coarse_grained/simple_examples/random_heteropolymer/README_run.sh000077500000000000000000000007611505070741300325220ustar00rootroot00000000000000# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" file is a LAMMPS input script containing # references to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.nvt moltemplate-2.22.4/examples/coarse_grained/simple_examples/random_heteropolymer/README_setup.sh000077500000000000000000000012431505070741300330520ustar00rootroot00000000000000# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ moltemplate-2.22.4/examples/coarse_grained/simple_examples/random_heteropolymer/README_visualize.txt000066400000000000000000000055311505070741300341330ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. 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O=UC Ky : V%;孴Њ]FH@j"x;*ZҊ3go[,ȧDX'_6xA@DA ϭ3xOr>> I0RK"1@ $I 'C=X;GA`$̐\UHvy/=С@iBm5M!s1 |r jduIx.w*!KCl=yi=9FR/Up`CТI߾Grg:(ڞ B~iBck &,|OszuNsYLh-byV!@%~yȒ O=.)OH9>rk7YDIIzBAFPx(R4DQ?rightarrow.svg000066400000000000000000000036041505070741300344400ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/random_heteropolymer/images image/svg+xml moltemplate-2.22.4/examples/coarse_grained/simple_examples/random_heteropolymer/moltemplate_files/000077500000000000000000000000001505070741300340435ustar00rootroot00000000000000forcefield.lt000066400000000000000000000076101505070741300364330ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/random_heteropolymer/moltemplate_files# The "ForceField" object contains a list of atom types, masses, force-field # parameters, and rules for generating 3-body & 4-body bonded interactions. # Molecules which use "inherit ForceField" share these rules, and consequently # can usually be written in a much more concise way. ForceField { # LAMMPS supports a large number of force-field styles. We must select # which ones we need. This information belongs in the "In Init" section (and # (you can specify it anywhere in your LT files, multiple times if you like). # If different molecules use different force-field styles, you can use hybrid # styles. (In this example the molecules share the same pair_style.) write_once("In Init") { units real atom_style full bond_style harmonic angle_style harmonic dihedral_style opls pair_style lj/cut 9.0 # If you have charged molecules immersed in a salty implicit # solvent, you might try something like this this instead: # pair_style lj/cut/coul/debye 0.1 9.0 pair_modify mix arithmetic dielectric 80.0 special_bonds lj 0.0 0.0 0.0 } # atom-type mass write_once("Data Masses") { @atom:CA2 12.0 @atom:R2 17.0 @atom:CA3 12.0 @atom:R3 17.0 } # Connect different monomers together with bonds whose type # (length, rigidity, etc) depend on the type of atom at either end. write_once("Data Bonds By Type") { @bond:sidechain @atom:CA* @atom:R* @bond:two_two @atom:CA2 @atom:CA2 @bond:two_three @atom:CA2 @atom:CA3 @bond:three_three @atom:CA3 @atom:CA3 } # Note: The next line is redundant and unnecessary: # @bond:two_three @atom:CA3 @atom:CA2 # You can also generate angles and dihedrals and impropers in a similar way: # Rules for determining 3 and 4-body bonded interactions by type # angle-type atomType1 atomType2 atomType3 bondType1 bondType2 write_once("Data Angles By Type") { @angle:backbone @atom:CA* @atom:CA* @atom:CA* @bond:* @bond:* @angle:sidechain @atom:CA* @atom:CA* @atom:R* @bond:* @bond:* @angle:RCR @atom:R* @atom:CA* @atom:R* @bond:* @bond:* } # Note: The next line is redundant and unnecessary: # @angle:sidechain @atom:R* @atom:CA* @atom:CA* @bond:* @bond:* # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3 write_once("Data Dihedrals By Type") { @dihedral:backbone @atom:CA* @atom:CA* @atom:CA* @atom:CA* * * * @dihedral:two_two @atom:R2 @atom:CA* @atom:CA* @atom:R2 * * * @dihedral:two_three @atom:R2 @atom:CA* @atom:CA* @atom:R3 * * * @dihedral:three_three @atom:R3 @atom:CA* @atom:CA* @atom:R3 * * * } # Note: The next line is redundant and unnecessary: # @dihedral:two_three @atom:R3 @atom:CA* @atom:CA* @atom:R2 * * * # Force field parameters: write_once("In Settings") { # atom-type atom-type epsilon sigma pair_coeff @atom:CA2 @atom:CA2 0.05 3.0 pair_coeff @atom:R2 @atom:R2 0.60 4.0 pair_coeff @atom:CA3 @atom:CA3 0.10 2.0 pair_coeff @atom:R3 @atom:R3 0.50 3.0 # bond-type k r0 bond_coeff @bond:sidechain 20.0 3.4 bond_coeff @bond:two_two 20.0 3.7 bond_coeff @bond:two_three 20.0 3.5 bond_coeff @bond:three_three 20.0 3.3 # angle-type k theta0 angle_coeff @angle:backbone 40.00 120 angle_coeff @angle:sidechain 40.00 120 angle_coeff @angle:RCR 40.00 120 # dihedral-type K1 K2 K3 K4 dihedral_coeff @dihedral:backbone 0.3 0.0 0.0 0.0 dihedral_coeff @dihedral:two_two 0.08 0.0 0.0 0.0 dihedral_coeff @dihedral:two_three 0.08 0.0 -0.05 0.0 dihedral_coeff @dihedral:three_three 0.08 0.0 0.0 0.05 } } # ForceField monomers.lt000066400000000000000000000036571505070741300361770ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/random_heteropolymer/moltemplate_filesimport "forcefield.lt" #<-- "forcefield.lt" contains atom type definitions, # force-field parameters, and rules for generating # 3-body and 4-body angle, dihedral, and improper # interactions for molecules (polymers) made using # "2bead" and "3bead" objects as building blocks. # ---------------------------------------------------------------------- # -- General comment: -- # -- The write() and write_once() commands create and append text to -- # -- files (replacing variables beginning with @ or $ with counters.) -- # -- File names beginning with "In " or "Data " are special. -- # -- They will be pasted into the LAMMPS input script and -- # -- data files which are generated by moltemplate. The syntax -- # -- of these files is exactly the same as the syntax from the -- # -- corresponding sections of a LAMMPS input script or data file. -- # ---------------------------------------------------------------------- 3bead inherits ForceField { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:CA $mol:... @atom:CA3 0.0 0.000 1.000 0.000 $atom:R1 $mol:... @atom:R3 0.0 0.000 2.700 2.950 $atom:R2 $mol:... @atom:R3 0.0 0.000 2.700 -2.950 } # bond-id atom-id1 atom-id2 write("Data Bond List") { $bond:CR1 $atom:CA $atom:R1 $bond:CR2 $atom:CA $atom:R2 } } # 3bead 2bead inherits ForceField { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:CA $mol:... @atom:CA2 0.0 0.000 1.000 0.0000 $atom:R $mol:... @atom:R2 0.0 0.000 4.400 0.0000 } # bond-id atom-id1 atom-id2 write("Data Bond List") { $bond:CR $atom:CA $atom:R } } # 2bead polymer.lt000066400000000000000000000152501505070741300360170ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/random_heteropolymer/moltemplate_filesimport "forcefield.lt" # <-- Defines force-field parameters, and rules. import "monomers.lt" # <-- Defines the "2bead", "3bead" objects we will use # as building-blocks to build the polymer. RandomHeteropolymer inherits ForceField { create_var {$mol} # optional:force all monomers to share the same molecule-ID # If you want to share molecule-IDs, do this first # (This matches with "$mol:..." in "monomers.lt") monomers[0] = new 3bead # Let the first monomer be of type "3bead" # Now, fill the middle of the chain with random monomers (2bead, 3bead): monomers[1-48] = new random([2bead,3bead], [30, # <-- 30 "2bead" molecules and 18], # <-- 18 "3bead" molecules 12345) # <-- optional random seed # and place them on the X-axis (separated by 2.95 Angstroms) [48].rot(180,1,0,0).move(2.95, 0, 0) # Note: The two numbers (30 and 18) must sum up to the number of # monomers we created ("[48]"). monomers[49] = new 3bead # Let the last monomer be of type "3bead" # Afterwards, there should be 20 "3bead" monomers and 30 "2bead" monomers # Now, physically move the monomers to make sure the monomers on the end of # the chain (monomers[0] & monomers[49]) don't overlap with monomers[1-48] monomers[0].rot(180,1,0,0) #leave monomer[0] where it is, but rotate it monomers[1-48].move(2.95,0,0) #move the remaining monomers to make room for it monomers[49].move(144.55,0,0) #move the last monomer (note:144.55=2.95*50)) # Now, link the monomers together using "Data Bond List" # (Using "Data Bond List" instead of "Data Bonds", allows you to omit the # bond type. This tells moltemplate to look up the appropriate # bond type according to the type of atom at either end of the bond, which # depends on what type of monomer is on either side: "2bead" or "3bead". # This all happens automatically. The user can control how this is done # by editing the file "forcefield.lt".) write("Data Bond List") { $bond:bb1 $atom:monomers[0]/CA $atom:monomers[1]/CA $bond:bb2 $atom:monomers[1]/CA $atom:monomers[2]/CA $bond:bb3 $atom:monomers[2]/CA $atom:monomers[3]/CA $bond:bb4 $atom:monomers[3]/CA $atom:monomers[4]/CA $bond:bb5 $atom:monomers[4]/CA $atom:monomers[5]/CA $bond:bb6 $atom:monomers[5]/CA $atom:monomers[6]/CA $bond:bb7 $atom:monomers[6]/CA $atom:monomers[7]/CA $bond:bb8 $atom:monomers[7]/CA $atom:monomers[8]/CA $bond:bb9 $atom:monomers[8]/CA $atom:monomers[9]/CA $bond:bb10 $atom:monomers[9]/CA $atom:monomers[10]/CA $bond:bb11 $atom:monomers[10]/CA $atom:monomers[11]/CA $bond:bb12 $atom:monomers[11]/CA $atom:monomers[12]/CA $bond:bb13 $atom:monomers[12]/CA $atom:monomers[13]/CA $bond:bb14 $atom:monomers[13]/CA $atom:monomers[14]/CA $bond:bb15 $atom:monomers[14]/CA $atom:monomers[15]/CA $bond:bb16 $atom:monomers[15]/CA $atom:monomers[16]/CA $bond:bb17 $atom:monomers[16]/CA $atom:monomers[17]/CA $bond:bb18 $atom:monomers[17]/CA $atom:monomers[18]/CA $bond:bb19 $atom:monomers[18]/CA $atom:monomers[19]/CA $bond:bb20 $atom:monomers[19]/CA $atom:monomers[20]/CA $bond:bb21 $atom:monomers[20]/CA $atom:monomers[21]/CA $bond:bb22 $atom:monomers[21]/CA $atom:monomers[22]/CA $bond:bb23 $atom:monomers[22]/CA $atom:monomers[23]/CA $bond:bb24 $atom:monomers[23]/CA $atom:monomers[24]/CA $bond:bb25 $atom:monomers[24]/CA $atom:monomers[25]/CA $bond:bb26 $atom:monomers[25]/CA $atom:monomers[26]/CA $bond:bb27 $atom:monomers[26]/CA $atom:monomers[27]/CA $bond:bb28 $atom:monomers[27]/CA $atom:monomers[28]/CA $bond:bb29 $atom:monomers[28]/CA $atom:monomers[29]/CA $bond:bb30 $atom:monomers[29]/CA $atom:monomers[30]/CA $bond:bb31 $atom:monomers[30]/CA $atom:monomers[31]/CA $bond:bb32 $atom:monomers[31]/CA $atom:monomers[32]/CA $bond:bb33 $atom:monomers[32]/CA $atom:monomers[33]/CA $bond:bb34 $atom:monomers[33]/CA $atom:monomers[34]/CA $bond:bb35 $atom:monomers[34]/CA $atom:monomers[35]/CA $bond:bb36 $atom:monomers[35]/CA $atom:monomers[36]/CA $bond:bb37 $atom:monomers[36]/CA $atom:monomers[37]/CA $bond:bb38 $atom:monomers[37]/CA $atom:monomers[38]/CA $bond:bb39 $atom:monomers[38]/CA $atom:monomers[39]/CA $bond:bb40 $atom:monomers[39]/CA $atom:monomers[40]/CA $bond:bb41 $atom:monomers[40]/CA $atom:monomers[41]/CA $bond:bb42 $atom:monomers[41]/CA $atom:monomers[42]/CA $bond:bb43 $atom:monomers[42]/CA $atom:monomers[43]/CA $bond:bb44 $atom:monomers[43]/CA $atom:monomers[44]/CA $bond:bb45 $atom:monomers[44]/CA $atom:monomers[45]/CA $bond:bb46 $atom:monomers[45]/CA $atom:monomers[46]/CA $bond:bb47 $atom:monomers[46]/CA $atom:monomers[47]/CA $bond:bb48 $atom:monomers[47]/CA $atom:monomers[48]/CA $bond:bb49 $atom:monomers[48]/CA $atom:monomers[49]/CA } } # RandomHeteropolymer # COMMENTS: # # # 1) # Angle, dihedral and improper interactions will be generated # automatically according to the instructions in "monomers.lt" # # # # # 2) # These lines in the "Data Bond List" section can be quickly generated in python # N = 50 # for i in range(0,N-1): # print(' $bond:bb'+str(i+1)+' $atom:monomers[' # +str(i)+']/CA $atom:monomers['+str(i+1)+']/CA') # # # # 3) # The "[1-50]" in "monomers[1-50] = new random([2bead,3bead], ..." # causes moltemplate to create a list of molecules with names beginning with # "monomers[1]", for example: # "monomers[1], "monomers[2]", "monomers[3], ..., "monomers[50]" # (This causes the indexing to begin at [1] instead of [0].) # # # # 4) # ALTERNATE METHOD: You can also generate a random array this way: # # monomers[1-48] = new random([2bead,3bead], # [0.625, 0.375], # <-- probabilities # 12345) # <-- optional random seed # [48].rot(180,1,0,0).move(2.95, 0, 0) # # The command above also works, but it chooses each molecule (monomer) randomly # (independently of the others). Consequently, this does not gaurantee that # exactly 62.5% and 37.5% of the monomers will be of type 2bead and 3bead. # # # # 5) RandomHeteropolymer uses "2bead" and "3bead" objects as building-blocks, # and these objects inherit the properties from the "ForceField" object # (atom types, bond types, etc, defined in "forcefield.lt" in this example). # So I declared that "RandomHeteropolymer inherits ForceField {" so that # you can easily access those atom types, bond types, etc as well. system.lt000066400000000000000000000002311505070741300356450ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/simple_examples/random_heteropolymer/moltemplate_files write_once("Data Boundary") { 0.0 150.0 xlo xhi 0.0 150.0 ylo yhi 0.0 150.0 zlo zhi } import "polymer.lt" polymer = new RandomHeteropolymer moltemplate-2.22.4/examples/coarse_grained/simple_examples/random_heteropolymer/run.in.nvt000066400000000000000000000010701505070741300322760ustar00rootroot00000000000000# -- Init Section -- include system.in.init # -- Atom Definition Section -- read_data system.data # -- Settings Section -- include system.in.settings # -- Run Section -- timestep 2.0 dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal press vol epair ebond eangle edihed thermo 1000 # time interval for printing out "thermo" data fix fxlan all langevin 300.0 300.0 120 48279 fix fxnve all nve # Temperature = 500 degrees run 500000 write_data system_after_nvt.data moltemplate-2.22.4/examples/coarse_grained/solvent_models/000077500000000000000000000000001505070741300237465ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/solvent_models/ELBAwater+methanol/000077500000000000000000000000001505070741300273175ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/solvent_models/ELBAwater+methanol/README.md000066400000000000000000000040241505070741300305760ustar00rootroot00000000000000ELBA water + all-atom solute ========= The purpose of this example is to demonstrate how to combine different molecules using radically different pair pair styles together in the same simulation (using moltemplate). #### Images This is an example of a single all-atom methanol molecule immersed in coarse grained ELBA water. In this example, the initial positions of the molecules were randomly generated by PACKMOL. Since PACKMOL does not know anything about dipoles, initially all of the dipoles are pointing in the +x direction, but they will point in random directions after reaching equilibrium during a short LAMMPS simulation at room temperature. This example was provided by Oscar Matus Rivas at McGill University. ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. ### Step 1) README_setup.sh This file explains how to use moltemplate.sh to build the files that LAMMPS needs. ### Step 2) README_run.sh This file explains how to use LAMMPS to run a simulation using the files you created in step 1. ### Prerequisites This example requires that LAMMPS was built with the "DIPOLE" package. If lammps complains of a missing pair style, you will have to recompile LAMMPS with the "DIPOLE" package enabled. For details see: https://docs.lammps.org/Build_package.html ### References: 1) Orsi, Mario, Wei Ding, and Michail Palaiokostas. "Direct mixing of atomistic solutes and coarse-grained water." Journal of chemical theory and computation 10.10 (2014): 4684-4693. 2) Orsi, Mario. "Comparative assessment of the ELBA coarse-grained model for water." Molecular Physics 112.11 (2014): 1566-1576. 3) ELBA coarse-grained water model tutorial: https://github.com/orsim/elba-lammps/tree/master/examples/water-bulk moltemplate-2.22.4/examples/coarse_grained/solvent_models/ELBAwater+methanol/README_run.sh000077500000000000000000000014601505070741300315000ustar00rootroot00000000000000# --- Running LAMMPS --- # # The file "run.in.npt" is a LAMMPS # input script which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimize and simulate at constant pressure # (Note: The "lmp_mpi" program is also frequently called "lmp_ubuntu", # and has many other names depending upon how it was compiled.) # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/coarse_grained/solvent_models/ELBAwater+methanol/README_setup.sh000077500000000000000000000013451505070741300320360ustar00rootroot00000000000000 # Create the coordinates of the atoms using PACKMOL cd packmol_files packmol < input.packmol mv -f system.xyz ../moltemplate_files/ cd .. # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh -atomstyle "hybrid sphere dipole molecular" \ -xyz system.xyz system.lt # This will generate various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ system.xyz cd ../ moltemplate-2.22.4/examples/coarse_grained/solvent_models/ELBAwater+methanol/images/000077500000000000000000000000001505070741300305645ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/solvent_models/ELBAwater+methanol/images/ELBAwater_LR.jpg000066400000000000000000000270241505070741300334360ustar00rootroot00000000000000JFIF%%ExifII*JR(1 Z2h|GIMP 2.10.122019:08:12 16:59:46JFIFC    $.' 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(As a result of the conversions, the atom type # names listed no longer follow GAFF force field conventions.) # (BCC) Charges were assigned using AmberTools Methanol { # NOTE: This molecule uses "atom_style hybrid sphere dipole molecular" # (This is the same atom_style used by ELBA.) Hence the extra # columns for "diam", "mux", "muy", "muz" are not relevant # for this molecule and can be ignored.) write("Data Atoms") { # Atom-ID AtomType x y z diam dens charge mux muy muz mol-ID $atom:o @atom:O 0.708 0.0 0.0 0.0 16.0 -0.5988 0.0 0.0 0.0 $mol:m $atom:c @atom:C -0.708 0.0 0.0 0.0 12.01 0.1167 0.0 0.0 0.0 $mol:m $atom:hc1 @atom:HC -1.073 -0.769 0.685 0.0 1.008 0.0287 0.0 0.0 0.0 $mol:m $atom:hc2 @atom:HC -1.073 -0.195 -1.011 0.0 1.008 0.0287 0.0 0.0 0.0 $mol:m $atom:hc3 @atom:HC -1.063 0.979 0.331 0.0 1.008 0.0287 0.0 0.0 0.0 $mol:m $atom:ho @atom:HO 0.994 -0.88 -0.298 0.0 1.008 0.3960 0.0 0.0 0.0 $mol:m } write_once("Data Masses") { @atom:O 16.0 @atom:C 12.01 @atom:HO 1.008 @atom:HC 1.008 } # Note: The "m" in "$mol:m" just refers to this object's molecule-ID. # If there are multiple molecules contained in this object, # then you can give them different names, eg "$mol:m1", "$mol:m2" # and they will be assigned to different numbers by moltemplate. # If this molecule is part of a larger molecule, then use "$mol:..." # --- bonded interactions --- write("Data Bonds") { $bond:b1 @bond:O_H $atom:o $atom:ho $bond:b2 @bond:C_H $atom:c $atom:hc1 $bond:b3 @bond:C_H $atom:c $atom:hc2 $bond:b4 @bond:C_H $atom:c $atom:hc3 $bond:b5 @bond:C_O $atom:c $atom:o } write("Data Angles") { $angle:an1 @angle:O_C_H $atom:o $atom:c $atom:hc1 $angle:an2 @angle:O_C_H $atom:o $atom:c $atom:hc2 $angle:an3 @angle:O_C_H $atom:o $atom:c $atom:hc3 $angle:an4 @angle:C_O_H $atom:c $atom:o $atom:ho $angle:an5 @angle:H_C_H $atom:hc1 $atom:c $atom:hc2 $angle:an6 @angle:H_C_H $atom:hc1 $atom:c $atom:hc3 $angle:an7 @angle:H_C_H $atom:hc2 $atom:c $atom:hc3 } write("Data Dihedrals") { $dihedral:d1 @dihedral:H_O_C_H $atom:ho $atom:o $atom:c $atom:hc1 $dihedral:d2 @dihedral:H_O_C_H $atom:ho $atom:o $atom:c $atom:hc2 $dihedral:d3 @dihedral:H_O_C_H $atom:ho $atom:o $atom:c $atom:hc3 } # --- force field parameters --- write_once("In Settings") { pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.2104 3.066473 pair_coeff @atom:C @atom:C lj/charmm/coul/long 0.1094 3.399670 pair_coeff @atom:HC @atom:HC lj/charmm/coul/long 0.0157 2.47135 pair_coeff @atom:HO @atom:HO lj/charmm/coul/long 0.0 0.0 } write_once("In Settings") { bond_coeff @bond:C_O harmonic 316.7 1.4233 bond_coeff @bond:O_H harmonic 371.4 0.973 bond_coeff @bond:C_H harmonic 330.6 1.0969 } write_once("In Settings") { angle_coeff @angle:O_C_H harmonic 50.93 110.26 angle_coeff @angle:C_O_H harmonic 47.38 107.26 angle_coeff @angle:H_C_H harmonic 39.24 108.46 } write_once("In Settings") { dihedral_coeff @dihedral:H_O_C_H harmonic 0.166666667 1 3 } # --- groups --- write_once("In Settings") { group gMethanol type @atom:O @atom:C @atom:HO @atom:HC } } # end of "Methanol" type definition system.lt000066400000000000000000000014061505070741300346330ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/solvent_models/ELBAwater+methanol/moltemplate_filesimport "methanol.lt" import "elba.lt" write_once("Data Boundary") { -15.5 15.5 xlo xhi -15.5 15.5 ylo yhi -15.5 15.5 zlo zhi } solute = new Methanol [1] solvent = new ElbaWater [1000] # Define interactions between ELBA water particles and the atoms in methanol. # (Because the two different molecules use different pair styles, LAMMPS # does not know how to generate interactions between them automatically.) write_once("In Settings") { pair_coeff @atom:Methanol/O @atom:ElbaFF/W lj/sf/dipole/sf 0.3401 3.058 pair_coeff @atom:Methanol/C @atom:ElbaFF/W lj/sf/dipole/sf 0.2453 3.2248 pair_coeff @atom:Methanol/HC @atom:ElbaFF/W lj/sf/dipole/sf 0.09293 2.761 pair_coeff @atom:Methanol/HO @atom:ElbaFF/W lj/sf/dipole/sf 0.000 1.525 } moltemplate-2.22.4/examples/coarse_grained/solvent_models/ELBAwater+methanol/packmol_files/000077500000000000000000000000001505070741300321275ustar00rootroot00000000000000README.txt000066400000000000000000000003531505070741300335470ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/solvent_models/ELBAwater+methanol/packmol_filesPackmol is a program that generates non-overlapping atomic coordinates for mixtures of molecules. Usage: packmol < input.packmol Ouput: system.xyz (a file containing the coordinates of all of the molecules packed together.) elba_water.xyz000066400000000000000000000000731505070741300347310ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/solvent_models/ELBAwater+methanol/packmol_files1 OW 0.000000 0.000000 0.000000 input.packmol000066400000000000000000000004001505070741300345510ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/solvent_models/ELBAwater+methanol/packmol_filestolerance 2.5 filetype xyz output system.xyz # Methanol structure methanol.xyz number 1 center fixed 0. 0. 0. 0. 0. 0. end structure # ELBA Solvent structure elba_water.xyz number 1000 inside box -14.0 -14.0 -14.0 14.0 14.0 14.0 end structure methanol.xyz000066400000000000000000000004511505070741300344330ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/solvent_models/ELBAwater+methanol/packmol_files6 O 0.70790 0.00000 0.00000 C -0.70790 0.00000 0.00000 H -1.07320 -0.76900 0.68520 H -1.07310 -0.19470 -1.01130 H -1.06320 0.97860 0.33120 H 0.99360 -0.88040 -0.29800 moltemplate-2.22.4/examples/coarse_grained/solvent_models/ELBAwater+methanol/run.in.npt000066400000000000000000000032751505070741300312620ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh (& packmol?) to create 3 files: # system.data system.in.init system.in.settings # # See "README_setup.sh" for instructions how to use moltemplate.sh # Note: This input script file only covers equilibration of the system. # # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- # (Groups "gElbaWater" and "gMethanol" are defined in "system.in.settings" # Rename them to "gSolvent" and "gSolute") group gSolvent union gElbaWater gElbaWater group gSolute union gMethanol gMethanol # Randomize the direction of the solvent dipoles set group gSolvent dipole/random 9876 0.541 velocity all create 298.0 9876 neighbor 1.0 bin neigh_modify every 1 delay 0 check yes timestep 2.0 fix 1 gSolute nve # integrate gSolute fix 2 gSolvent nve/sphere update dipole # integrate gSolvent fix 3 gSolute langevin 298.0 298.0 1000 9876 # thermostat gSolute fix 4 gSolvent langevin 298.0 298.0 1000 9876 omega yes zero yes # thermostat gSolvent fix 5 all press/berendsen iso 1.0 1.0 1000 modulus 21740 # barostat fix 6 all momentum 500 linear 1 1 1 fix 7 gSolute rattle 1.0e-6 100 0 m 1.0 dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z mux muy muz ix iy iz thermo_style custom step temp etotal pe epair press thermo_modify norm yes flush yes thermo 100 run 10000 moltemplate-2.22.4/examples/coarse_grained/solvent_models/manybodywaterMW+hydrocarbonsTraPPE/000077500000000000000000000000001505070741300326045ustar00rootroot00000000000000README.md000066400000000000000000000044051505070741300340070ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/solvent_models/manybodywaterMW+hydrocarbonsTraPPEMixing Many-Body and Pairwise-Additive Force Fields =============== The purpose of this example is to demonstrate how to combine different molecules using radically different pair pair styles together in the same simulation (using moltemplate). ### Images ### Video https://www.youtube.com/watch?v=IIIHg2p7QN4 ### Details This is a relatively complex example containing two different types of coarse-grained molecules (water and cyclododecane) which phase-separate during the simulation. *(Note:These are united-atom models which do not have explicit hydrogen atoms.)* 1) This simulation uses the 3-body (non-pairwise-additive, directional) coarse-grained "mW" water model: Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016 Simulations using the "mW" water model can be several orders of magnitude faster than simulations using simple all-atom models such as SPCE or TIP3P. 2) A traditional united-atom TraPPE force field (which is pairwise-additive) was used for the cyclododecane molecules. Any force-field available in LAMMPS can be used with moltemplate. New force-field styles are added by end users regularly. For a current list, see: https://docs.lammps.org/Commands_pair.html ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. ### Step 1) README_setup.sh This file explains how to use moltemplate.sh to build the files that LAMMPS needs. ### Step 2) README_run.sh This file explains how to use LAMMPS to run a simulation using the files you created in step 1. ### Prerequisites This example requires that LAMMPS was built with the "MANYBODY" package. If lammps complains of a missing pair style, you will have to recompile LAMMPS with the "MANYBODY" package enabled. For details see: https://docs.lammps.org/Build_package.html README_run.sh000077500000000000000000000015151505070741300347070ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/solvent_models/manybodywaterMW+hydrocarbonsTraPPE# --- Running LAMMPS --- # -- Prerequisites: -- # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data, system.in.sw # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # minimization and simulation at constant volume # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000021271505070741300352430ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/solvent_models/manybodywaterMW+hydrocarbonsTraPPE # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh -a "@atom:WatMW/MW 1" system.lt # Each atom type (eg "mW") must be assigned to an integer (because LAMMPS # does not understand descriptive names). Normally LAMMPS does not care what # these numbers are, however many-body force-fields (used in this example) # are an exception. Here we just want to make sure that the "mW" atom # type is assigned to number "1" so we use -a "@atom:WatMW/mW 1" # (The full-name of the atom is "WatMW/mW", not "mW", because it is part # of the "WatMW" molecule-object. See "watmw.lt" for details.) # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ README_visualize.txt000066400000000000000000000055311505070741300363220ustar00rootroot00000000000000moltemplate-2.22.4/examples/coarse_grained/solvent_models/manybodywaterMW+hydrocarbonsTraPPE ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. 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"D ߹ރ9,N5*Q]=]љC;.EfD 6Ojw Gb.^ X !Q?23aI*zâ+>·xvf@ 0.tNYUԪR>:T}!?!Uj"}LѦa,t)Lncw&!"1a3R#4Qr?VX#XRfoFdOR\Op5<,L#|3/WoqqĮ6q ܕ>̷!!1AaQq?!Xت>L-8l)shp^׸neF1U4+v:Jqlx90u}1Z{vqQT&We*I&g&z_ؽCOB mMc,?!1AQa?q~.#;+kv\{'wIm|ǜ#^ɘ֤̿ o!1AQ?ߒv Molecules extracted by *ltemplify.py*: New system created by *moltemplate.sh*: #### Disclaimer The molecules in this example are (intentionally) not physically realistic. The purpose of this example is to demonstrate ltemplify usage. ### Instructions Run the commands (follow the instructions) in these files: 1) [README_step1_run_ltemplify.sh](README_step1_run_ltemplify.sh). This will create two files: *cnad.lt*, *cnt.lt* which define the *"CNAD"* and *"CNT"* molecules. These files are referenced in [system.lt](system.lt). 2) [README_step2_run_moltemplate.sh](README_step2_run_moltemplate.sh). This creates new LAMMPS data and input files: system.data, system.in.init, system.in.settings. (These files are referenced in [run.in.nvt](run.in.nvt), used in step 3.) 3) OPTIONAL: Run a LAMMPS simulation To run a short LAMMPS simulation, you can use the [run.in.nvt](run.in.nvt) file, for example: ``` lmp_mpi -i run.in.nvt ``` #### Note The name of the LAMMPS binary ("lmp_mpi") may vary #### Note **Because the original force field parameters were intentionally altered, the system will move in an unrealistic way.** *The goal of this example is only to demonstrate how to use "ltemplify.py" to convert LAMMPS input and data files into LT format and back again.* ### Details #### Required input files 1) [cnad-cnt.data](cnad-cnt.data) This is a LAMMPS data file containing the coordinates and the topology for a system combining the two molecules together. ltemplify will extract molecules from this file, one at a time. 2) [cnad-cnt.in](cnad-cnt.in) This file contains force-field parameters and old run settings for the system. (We ignore the run settings in this file.) The force-field parameters in the "cnad-cnt.in" file are only necessary because we are going to build a completely new set of simulation input files. (We are not only going to rotate them and duplicate the molecules.) ltemplify.py will extract the force field parameters from this file. This approach allows us to combine these molecules with other types of molecules later on.) 3) [system.lt](system.lt) The "system.lt" contains the instructions what we will do with these molecules after ltemplify.py has converted them into .LT format. In this example it contains instructions for rotating and copying the two molecules, (It also defines the periodic boundary conditions.) #### Credit The original version of this example was contributed by Aysun Itai. README_step1_run_ltemplify.sh000077500000000000000000000006721505070741300375540ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt#!/bin/sh # Aysun Itai's LAMMPS files contain two molecules: # The CNAD molecule has molecule-id 1 ltemplify.py -name CNAD -molid "1" cnad-cnt.in cnad-cnt.data > cnad.lt # The CNT (carbon nanotube) corresponds to molecule-id 2 ltemplify.py -name CNT -molid "2" cnad-cnt.in cnad-cnt.data > cnt.lt # This will extract both molecules and save them as separate .LT files. # (We can include these files later when preparing new simulations.) README_step2_run_moltemplate.sh000077500000000000000000000013321505070741300400650ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt# --- Running Moltemplate --- # -- Prerequisites: -- # The "system.lt" moltemplate file links to other ".lt" files # files you hopefully have created earlier when you ran "ltemplify.py: # cnad.lt and cnt.lt # If not, carry out the instructions in "README_run_ltemplify.sh". moltemplate.sh system.lt # (Note: If you have VMD installed, try this instead:) # moltemplate.sh system.lt -vmd # Moltemplate will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ README_step3_run_lammps.sh000077500000000000000000000011411505070741300370320ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt# --- Running LAMMPS --- # -- Prerequisites: -- # The "run.in.nvt" LAMMPS input script links to the input # scripts and data files you hopefully have created earlier # with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_run_moltemplate.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps this way: lmp_mpi -i run.in.nvt # NOTE: BECAUSE ALL OF THE ORIGINAL FORCE FIELD PARAMETERS WERE INTENTIONALLY # REMOVED, THE SYSTEM WILL MOVE IN A VERY UNREALISTIC WAY. README_visualize.txt000066400000000000000000000025241505070741300357620ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt ------- To view the trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it ----- Wrap the coordinates to the unit cell a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Enter: DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT. LOOKUP "pbctools" FOR DETAILS. pbc wrap -compound res -all pbc box 3) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) cnad-cnt.data000066400000000000000000000614561505070741300345240ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cntCreated by Aysun Itai and modified by Andrew Jewett NOTE: This file has been extensively modified. Only the bond connectivity and atomic positions are accurate. 101 atoms 134 bonds 252 angles 457 dihedrals 0 impropers 16 atom types 24 bond types 50 angle types 78 dihedral types 0 improper types 0 50 xlo xhi 0 50 ylo yhi 0 50 zlo zhi Masses 1 10.0 2 10.0 3 10.0 4 10.0 5 10.0 6 10.0 7 10.0 8 10.0 9 10.0 10 10.0 11 10.0 12 10.0 13 10.0 14 10.0 15 10.0 16 10.0 Atoms 1 2 1 0.000000 12.345 10.000 4.328 2 2 1 0.000000 12.031 11.173 5.037 3 2 1 0.000000 12.031 11.173 6.455 4 2 1 0.000000 11.173 12.031 7.164 5 2 1 0.000000 11.173 12.031 4.328 6 2 1 0.000000 10.000 12.345 5.037 7 2 1 0.000000 10.000 12.345 6.455 8 2 1 0.000000 8.827 12.031 7.164 9 2 1 0.000000 8.827 12.031 4.328 10 2 1 0.000000 7.969 11.173 5.037 11 2 1 0.000000 7.969 11.173 6.455 12 2 1 0.000000 7.655 10.000 7.164 13 2 1 0.000000 7.655 10.000 4.328 14 2 1 0.000000 7.969 8.827 5.037 15 2 1 0.000000 7.969 8.827 6.455 16 2 1 0.000000 8.827 7.969 7.164 17 2 1 0.000000 8.827 7.969 4.328 18 2 1 0.000000 10.000 7.655 5.037 19 2 1 0.000000 10.000 7.655 6.455 20 2 1 0.000000 11.173 7.969 7.164 21 2 1 0.000000 11.173 7.969 4.328 22 2 1 0.000000 12.031 8.827 5.037 23 2 1 0.000000 12.031 8.827 6.455 24 2 1 0.000000 12.345 10.000 7.164 25 2 1 0.000000 12.345 10.000 8.582 26 2 1 0.000000 12.031 11.173 9.291 27 2 1 0.000000 12.031 11.173 10.709 28 2 1 0.000000 11.173 12.031 11.418 29 2 1 0.000000 11.173 12.031 8.582 30 2 1 0.000000 10.000 12.345 9.291 31 2 1 0.000000 10.000 12.345 10.709 32 2 1 0.000000 8.827 12.031 11.418 33 2 1 0.000000 8.827 12.031 8.582 34 2 1 0.000000 7.969 11.173 9.291 35 2 1 0.000000 7.969 11.173 10.709 36 2 1 0.000000 7.655 10.000 11.418 37 2 1 0.000000 7.655 10.000 8.582 38 2 1 0.000000 7.969 8.827 9.291 39 2 1 0.000000 7.969 8.827 10.709 40 2 1 0.000000 8.827 7.969 11.418 41 2 1 0.000000 8.827 7.969 8.582 42 2 1 0.000000 10.000 7.655 9.291 43 2 1 0.000000 10.000 7.655 10.709 44 2 1 0.000000 11.173 7.969 11.418 45 2 1 0.000000 11.173 7.969 8.582 46 2 1 0.000000 12.031 8.827 9.291 47 2 1 0.000000 12.031 8.827 10.709 48 2 1 0.000000 12.345 10.000 11.418 49 2 1 0.000000 12.345 10.000 12.836 50 2 1 0.000000 12.031 11.173 13.545 51 2 1 0.000000 12.031 11.173 14.963 52 2 1 0.000000 11.173 12.031 15.672 53 2 1 0.000000 11.173 12.031 12.836 54 2 1 0.000000 10.000 12.345 13.545 55 2 1 0.000000 10.000 12.345 14.963 56 2 1 0.000000 8.827 12.031 15.672 57 2 1 0.000000 8.827 12.031 12.836 58 2 1 0.000000 7.969 11.173 13.545 59 2 1 0.000000 7.969 11.173 14.963 60 2 1 0.000000 7.655 10.000 15.672 61 2 1 0.000000 7.655 10.000 12.836 62 2 1 0.000000 7.969 8.827 13.545 63 2 1 0.000000 7.969 8.827 14.963 64 2 1 0.000000 8.827 7.969 15.672 65 2 1 0.000000 8.827 7.969 12.836 66 2 1 0.000000 10.000 7.655 13.545 67 2 1 0.000000 10.000 7.655 14.963 68 2 1 0.000000 11.173 7.969 15.672 69 2 1 0.000000 11.173 7.969 12.836 70 2 1 0.000000 12.031 8.827 13.545 71 2 1 0.000000 12.031 8.827 14.963 72 2 1 0.000000 12.345 10.000 15.672 73 1 9 -0.18 -3.365 0.678 1.133 74 1 4 0.09 -2.854 1.624 1.417 75 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2.0 1.4 7 2.0 1.4 8 2.0 1.4 9 2.0 1.4 10 2.0 1.4 11 2.0 1.4 12 2.0 1.4 13 2.0 1.4 14 2.0 1.4 15 2.0 1.4 16 2.0 1.1 17 2.0 1.4 18 2.0 1.4 19 2.0 1.1 20 2.0 1.4 21 2.0 1.4 22 2.0 1.1 23 2.0 1.1 24 2.0 1.1 Bonds 1 1 1 2 # descriptive comments can 2 1 1 22 # appear at the end of lines 3 1 2 3 # in each data file section 4 1 2 5 # (removed from this file) 5 1 3 24 6 1 3 4 7 1 4 7 8 1 4 29 9 1 5 6 10 1 6 7 11 1 6 9 12 1 7 8 13 1 8 33 14 1 8 11 15 1 9 10 16 1 10 13 17 1 10 11 18 1 11 12 19 1 12 15 20 1 12 37 21 1 13 14 22 1 14 17 23 1 14 15 24 1 15 16 25 1 16 19 26 1 16 41 27 1 17 18 28 1 18 21 29 1 18 19 30 1 19 20 31 1 20 23 32 1 20 45 33 1 21 22 34 1 22 23 35 1 23 24 36 1 24 25 37 1 25 26 38 1 25 46 39 1 26 27 40 1 26 29 41 1 27 48 42 1 27 28 43 1 28 31 44 1 28 53 45 1 29 30 46 1 30 31 47 1 30 33 48 1 31 32 49 1 32 57 50 1 32 35 51 1 33 34 52 1 34 37 53 1 34 35 54 1 35 36 55 1 36 39 56 1 36 61 57 1 37 38 58 1 38 41 59 1 38 39 60 1 39 40 61 1 40 43 62 1 40 65 63 1 41 42 64 1 42 45 65 1 42 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363 40 73 81 86 87 364 41 73 81 83 86 365 42 73 81 83 84 366 42 73 81 83 85 367 46 73 78 76 86 368 47 73 78 76 77 369 48 73 78 76 92 370 47 74 73 78 76 371 71 74 73 78 79 372 71 74 73 78 80 373 53 74 73 81 86 374 58 74 73 81 83 375 67 74 73 81 82 376 47 75 73 78 76 377 71 75 73 78 79 378 71 75 73 78 80 379 53 75 73 81 86 380 58 75 73 81 83 381 67 75 73 81 82 382 51 76 92 97 96 383 20 76 92 97 88 384 49 76 92 90 91 385 50 76 92 90 89 386 43 76 86 81 83 387 44 76 86 81 82 388 36 76 86 83 81 389 45 76 86 83 84 390 45 76 86 83 85 391 30 76 78 73 81 392 33 77 76 86 81 393 64 77 76 86 83 394 70 77 76 86 87 395 71 77 76 78 79 396 71 77 76 78 80 397 25 77 76 92 97 398 11 77 76 92 90 399 32 78 76 86 81 400 61 78 76 86 83 401 62 78 76 86 87 402 24 78 76 92 97 403 10 78 76 92 90 404 52 78 73 81 86 405 57 78 73 81 83 406 60 78 73 81 82 407 55 79 78 76 86 408 74 79 78 76 92 409 31 79 78 73 81 410 55 80 78 76 86 411 74 80 78 76 92 412 31 80 78 73 81 413 34 81 86 76 92 414 35 81 86 83 84 415 35 81 86 83 85 416 37 81 83 86 87 417 63 82 81 86 83 418 68 82 81 86 87 419 56 82 81 83 86 420 69 82 81 83 84 421 69 82 81 83 85 422 65 83 86 76 92 423 59 83 81 86 87 424 54 84 83 81 86 425 73 84 83 86 87 426 54 85 83 81 86 427 73 85 83 86 87 428 23 86 76 92 97 429 9 86 76 92 90 430 72 87 86 76 92 431 17 88 98 99 100 432 17 88 98 99 101 433 12 88 98 93 94 434 7 88 97 92 90 435 14 88 97 96 94 436 29 88 89 90 92 437 28 88 89 90 91 438 22 89 90 92 97 439 75 89 88 98 99 440 77 89 88 98 93 441 76 89 88 97 92 442 78 89 88 97 96 443 8 90 92 97 96 444 4 90 89 88 98 445 16 90 89 88 97 446 21 91 90 92 97 447 15 92 97 96 94 448 2 92 97 88 98 449 66 93 98 99 100 450 66 93 98 99 101 451 19 93 98 88 97 452 27 93 94 96 97 453 13 94 93 98 99 454 5 95 94 93 98 455 26 95 94 96 97 456 3 96 97 88 98 457 6 96 94 93 98 cnad-cnt.in000066400000000000000000000025431505070741300342110ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/convert_LAMMPS_to_LT_examples/cnad-cnt#Created by Aysun Itai and modified by Andrew Jewett # NOTE: This file has been extensively modified. # Only the bond connectivity and atomic positions are accurate. units real neigh_modify delay 2 every 1 atom_style full bond_style harmonic angle_style charmm dihedral_style charmm pair_style lj/charmm/coul/charmm 8.0 10.0 pair_modify mix arithmetic read_data cnad-cnt.data pair_coeff 1 1 0.02 4.0 pair_coeff 2 2 0.02 1.0 # atoms will not interact sterically pair_coeff 3 3 0.02 2.0 # in this version of the file. pair_coeff 4 4 0.02 2.0 # (All pair forces and atom names removed) pair_coeff 5 5 0.02 2.0 pair_coeff 6 6 0.02 3.0 pair_coeff 7 7 0.02 3.0 pair_coeff 8 8 0.02 3.0 pair_coeff 9 9 0.02 4.0 pair_coeff 10 10 0.02 4.0 pair_coeff 11 11 0.02 4.0 pair_coeff 12 12 0.02 4.0 pair_coeff 13 13 0.02 3.0 pair_coeff 14 14 0.02 3.0 pair_coeff 15 15 0.02 3.0 pair_coeff 16 16 0.02 3.0 group cnt type 1 group cnad type 2:16 displace_atoms cnad move 0 -7 0 units box special_bonds charmm velocity all create 0.0 54321 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In this example, the coordinates of the atoms are read from a PDB file instead of being specified manually (as well as the boundary information). The PDB file was generated by the useful "solvate" utility which comes with VMD. (To generate this file yourself, run VMD, click on the "Extensions" menu, and select Modeling-->Add Solvation Box. In this example, I made a box whose x,y,z dimensions were 16,24,24.) README_run.sh000077500000000000000000000022021505070741300355650ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile# --- Running LAMMPS --- # -- Prerequisites: -- # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.npt # minimization and simulation at constant pressure lmp_mpi -i run.in.nvt # minimization and simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation are ignored when beginning the simulation at constant volume. # This can be fixed. Read "run.in.nvt" for equilibration instructions.) # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) README_setup.sh000077500000000000000000000021461505070741300361300ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): cd moltemplate_files/ # (The .lt input files are in this directory) moltemplate.sh -pdb solvate.pdb system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ # #This will prepare LAMMPS input files for a box of water #(In this example, we are using the "SPC/E" water model.) #The number of water molecules in the "wat = new SPCE [260]" command #must equal the number of water molecules in the PDB file. # #Coordinates and boundary-box information is read from the .pdb file. # #You can also specify this information directly in the ttree file. #See the comments section in "system.lt" for details. # README_visualize.txt000066400000000000000000000036411505070741300372060ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile ------- Instructions to view a trajectory in VMD -------- ------- Disclaimer ------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf (Note, at this point the image shown in the VMD graphics window may not appear correct or incomplete. The coordinates of the atoms may overlap if you asked moltemplate.sh to load your coordinates from a PDB or XYZ file. However, later after you have run a simulation, the trajectories should appear reasonably correct when you load them in VMD using the PSF file you just generated.) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it ----- Wrap the coordinates to the unit cell a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Enter: DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT. LOOKUP "pbctools" FOR DETAILS. pbc wrap -compound res -all pbc box # If you have a solute of type 1, then use this: #pbc wrap -sel type=1 -all -centersel type=2 -center com "1" corresponds to the "O" atom type "2" corresponds to the "H" atom type 3) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types: sed -e 's/ 1 1 / O O /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > system.psf (If you do this, I guess that you might have to use "type=O" and "type=H" in step 2 above.) moltemplate_files/000077500000000000000000000000001505070741300371165ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile.0000066400000000000000000000000001505070741300372440ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_filesREADME.sh000077500000000000000000000005251505070741300404140ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files # Run moltemplate this way: moltemplate.sh -pdb solvate.pdb system.lt # The PDB file was generated by the "solvate" utility which comes with VMD. # (To generate this file yourself, run VMD, click on the "Extensions" menu, # and select Modeling-->Add Solvation Box. # In this example, I made a box whose x,y,z dimensions were 16,24,24.) solvate.pdb000066400000000000000000001703771505070741300413010ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_filesCRYST1 16.000 24.000 24.000 90.00 90.00 90.00 P 1 1 ATOM 1 OH2 TIP3W 5 3.668 10.082 15.904 1.00 0.00 WT1 O ATOM 2 H1 TIP3W 5 3.224 10.451 15.101 1.00 0.00 WT1 H ATOM 3 H2 TIP3W 5 3.092 10.379 16.627 1.00 0.00 WT1 H ATOM 4 OH2 TIP3W 7 6.033 4.876 20.891 1.00 0.00 WT1 O ATOM 5 H1 TIP3W 7 6.078 5.224 21.798 1.00 0.00 WT1 H ATOM 6 H2 TIP3W 7 6.592 4.088 20.961 1.00 0.00 WT1 H ATOM 7 OH2 TIP3W 21 5.186 16.696 12.072 1.00 0.00 WT1 O ATOM 8 H1 TIP3W 21 6.083 16.979 11.816 1.00 0.00 WT1 H ATOM 9 H2 TIP3W 21 5.337 15.832 12.490 1.00 0.00 WT1 H ATOM 10 OH2 TIP3W 29 8.324 13.811 21.332 1.00 0.00 WT1 O ATOM 11 H1 TIP3W 29 8.633 13.348 22.112 1.00 0.00 WT1 H ATOM 12 H2 TIP3W 29 8.506 13.116 20.645 1.00 0.00 WT1 H ATOM 13 OH2 TIP3W 44 3.786 16.318 1.310 1.00 0.00 WT1 O ATOM 14 H1 TIP3W 44 3.781 15.388 1.196 1.00 0.00 WT1 H ATOM 15 H2 TIP3W 44 4.528 16.580 0.781 1.00 0.00 WT1 H ATOM 16 OH2 TIP3W 46 6.205 6.991 18.442 1.00 0.00 WT1 O ATOM 17 H1 TIP3W 46 6.782 7.347 19.152 1.00 0.00 WT1 H ATOM 18 H2 TIP3W 46 5.309 7.062 18.800 1.00 0.00 WT1 H ATOM 19 OH2 TIP3W 48 2.750 8.844 9.629 1.00 0.00 WT1 O ATOM 20 H1 TIP3W 48 2.110 8.290 9.998 1.00 0.00 WT1 H ATOM 21 H2 TIP3W 48 2.164 9.245 8.962 1.00 0.00 WT1 H ATOM 22 OH2 TIP3W 52 3.935 16.195 22.109 1.00 0.00 WT1 O ATOM 23 H1 TIP3W 52 4.870 16.034 21.985 1.00 0.00 WT1 H ATOM 24 H2 TIP3W 52 3.655 15.367 22.581 1.00 0.00 WT1 H ATOM 25 OH2 TIP3W 64 10.674 8.909 4.986 1.00 0.00 WT1 O ATOM 26 H1 TIP3W 64 10.998 8.871 5.932 1.00 0.00 WT1 H ATOM 27 H2 TIP3W 64 9.748 9.270 5.075 1.00 0.00 WT1 H ATOM 28 OH2 TIP3W 67 0.002 5.667 14.591 1.00 0.00 WT1 O ATOM 29 H1 TIP3W 67 0.483 5.990 13.830 1.00 0.00 WT1 H ATOM 30 H2 TIP3W 67 0.608 5.781 15.347 1.00 0.00 WT1 H ATOM 31 OH2 TIP3W 68 9.882 9.156 14.916 1.00 0.00 WT1 O ATOM 32 H1 TIP3W 68 9.574 9.753 15.597 1.00 0.00 WT1 H ATOM 33 H2 TIP3W 68 10.021 8.264 15.289 1.00 0.00 WT1 H ATOM 34 OH2 TIP3W 87 1.661 6.681 1.943 1.00 0.00 WT1 O ATOM 35 H1 TIP3W 87 1.943 5.739 1.981 1.00 0.00 WT1 H ATOM 36 H2 TIP3W 87 0.778 6.599 1.483 1.00 0.00 WT1 H ATOM 37 OH2 TIP3W 88 4.821 20.603 11.239 1.00 0.00 WT1 O ATOM 38 H1 TIP3W 88 5.466 20.782 11.963 1.00 0.00 WT1 H ATOM 39 H2 TIP3W 88 5.384 20.914 10.456 1.00 0.00 WT1 H ATOM 40 OH2 TIP3W 90 15.022 20.855 12.831 1.00 0.00 WT1 O ATOM 41 H1 TIP3W 90 14.222 20.809 13.292 1.00 0.00 WT1 H ATOM 42 H2 TIP3W 90 14.673 21.057 11.918 1.00 0.00 WT1 H ATOM 43 OH2 TIP3W 94 1.339 3.782 22.814 1.00 0.00 WT1 O ATOM 44 H1 TIP3W 94 0.839 3.425 22.087 1.00 0.00 WT1 H ATOM 45 H2 TIP3W 94 1.775 3.077 23.138 1.00 0.00 WT1 H ATOM 46 OH2 TIP3W 95 0.485 15.137 22.476 1.00 0.00 WT1 O ATOM 47 H1 TIP3W 95 0.644 15.425 23.349 1.00 0.00 WT1 H ATOM 48 H2 TIP3W 95 0.312 15.961 21.975 1.00 0.00 WT1 H ATOM 49 OH2 TIP3W 111 10.426 7.604 2.404 1.00 0.00 WT1 O ATOM 50 H1 TIP3W 111 10.761 8.401 1.994 1.00 0.00 WT1 H ATOM 51 H2 TIP3W 111 10.248 7.889 3.308 1.00 0.00 WT1 H ATOM 52 OH2 TIP3W 113 4.269 22.752 16.265 1.00 0.00 WT1 O ATOM 53 H1 TIP3W 113 4.149 23.680 15.888 1.00 0.00 WT1 H ATOM 54 H2 TIP3W 113 5.061 22.796 16.776 1.00 0.00 WT1 H ATOM 55 OH2 TIP3W 130 10.926 5.365 1.018 1.00 0.00 WT1 O ATOM 56 H1 TIP3W 130 11.138 4.769 1.754 1.00 0.00 WT1 H ATOM 57 H2 TIP3W 130 10.657 6.212 1.493 1.00 0.00 WT1 H ATOM 58 OH2 TIP3W 133 8.647 4.314 19.278 1.00 0.00 WT1 O ATOM 59 H1 TIP3W 133 7.964 3.611 19.326 1.00 0.00 WT1 H ATOM 60 H2 TIP3W 133 8.043 5.064 19.153 1.00 0.00 WT1 H ATOM 61 OH2 TIP3W 134 8.381 17.319 23.275 1.00 0.00 WT1 O ATOM 62 H1 TIP3W 134 7.516 17.340 23.695 1.00 0.00 WT1 H ATOM 63 H2 TIP3W 134 8.431 18.263 23.009 1.00 0.00 WT1 H ATOM 64 OH2 TIP3W 150 4.299 17.774 7.169 1.00 0.00 WT1 O ATOM 65 H1 TIP3W 150 3.303 17.803 7.322 1.00 0.00 WT1 H ATOM 66 H2 TIP3W 150 4.533 18.755 6.924 1.00 0.00 WT1 H ATOM 67 OH2 TIP3W 152 8.892 12.977 5.321 1.00 0.00 WT1 O ATOM 68 H1 TIP3W 152 8.119 12.478 5.443 1.00 0.00 WT1 H ATOM 69 H2 TIP3W 152 9.342 12.557 4.536 1.00 0.00 WT1 H ATOM 70 OH2 TIP3W 167 2.174 18.468 2.212 1.00 0.00 WT1 O ATOM 71 H1 TIP3W 167 2.632 17.628 2.203 1.00 0.00 WT1 H ATOM 72 H2 TIP3W 167 2.931 19.120 2.281 1.00 0.00 WT1 H ATOM 73 OH2 TIP3W 239 13.612 17.680 18.622 1.00 0.00 WT1 O ATOM 74 H1 TIP3W 239 13.744 17.414 19.508 1.00 0.00 WT1 H ATOM 75 H2 TIP3W 239 14.526 17.831 18.347 1.00 0.00 WT1 H ATOM 76 OH2 TIP3W 443 9.935 12.876 10.191 1.00 0.00 WT1 O ATOM 77 H1 TIP3W 443 9.709 12.098 9.634 1.00 0.00 WT1 H ATOM 78 H2 TIP3W 443 9.472 12.766 11.018 1.00 0.00 WT1 H ATOM 79 OH2 TIP3W 450 7.060 2.074 19.830 1.00 0.00 WT1 O ATOM 80 H1 TIP3W 450 7.650 1.619 20.528 1.00 0.00 WT1 H ATOM 81 H2 TIP3W 450 6.148 1.796 20.035 1.00 0.00 WT1 H ATOM 82 OH2 TIP3W 465 13.891 1.919 2.992 1.00 0.00 WT1 O ATOM 83 H1 TIP3W 465 14.198 2.681 3.422 1.00 0.00 WT1 H ATOM 84 H2 TIP3W 465 13.212 1.577 3.578 1.00 0.00 WT1 H ATOM 85 OH2 TIP3W 466 8.823 10.581 8.827 1.00 0.00 WT1 O ATOM 86 H1 TIP3W 466 8.183 10.753 8.148 1.00 0.00 WT1 H ATOM 87 H2 TIP3W 466 8.389 10.061 9.534 1.00 0.00 WT1 H ATOM 88 OH2 TIP3W 469 9.078 11.967 12.734 1.00 0.00 WT1 O ATOM 89 H1 TIP3W 469 8.228 11.561 12.993 1.00 0.00 WT1 H ATOM 90 H2 TIP3W 469 9.512 12.194 13.560 1.00 0.00 WT1 H ATOM 91 OH2 TIP3W 484 10.282 0.640 2.053 1.00 0.00 WT1 O ATOM 92 H1 TIP3W 484 10.367 0.959 3.016 1.00 0.00 WT1 H ATOM 93 H2 TIP3W 484 9.743 1.323 1.667 1.00 0.00 WT1 H ATOM 94 OH2 TIP3W 485 4.618 8.125 7.777 1.00 0.00 WT1 O ATOM 95 H1 TIP3W 485 5.405 7.919 8.314 1.00 0.00 WT1 H ATOM 96 H2 TIP3W 485 4.002 8.458 8.422 1.00 0.00 WT1 H ATOM 97 OH2 TIP3W 486 3.403 4.687 9.815 1.00 0.00 WT1 O ATOM 98 H1 TIP3W 486 3.109 5.272 9.097 1.00 0.00 WT1 H ATOM 99 H2 TIP3W 486 3.817 3.973 9.327 1.00 0.00 WT1 H ATOM 100 OH2 TIP3W 489 3.276 7.465 19.325 1.00 0.00 WT1 O ATOM 101 H1 TIP3W 489 2.772 6.991 19.964 1.00 0.00 WT1 H ATOM 102 H2 TIP3W 489 3.604 8.288 19.753 1.00 0.00 WT1 H ATOM 103 OH2 TIP3W 503 3.119 10.325 13.158 1.00 0.00 WT1 O ATOM 104 H1 TIP3W 503 3.598 10.900 12.512 1.00 0.00 WT1 H ATOM 105 H2 TIP3W 503 3.440 9.430 12.962 1.00 0.00 WT1 H ATOM 106 OH2 TIP3W 506 2.378 5.806 16.253 1.00 0.00 WT1 O ATOM 107 H1 TIP3W 506 2.157 6.161 17.099 1.00 0.00 WT1 H ATOM 108 H2 TIP3W 506 3.301 6.032 16.126 1.00 0.00 WT1 H ATOM 109 OH2 TIP3W 507 6.382 22.271 2.319 1.00 0.00 WT1 O ATOM 110 H1 TIP3W 507 5.550 22.035 1.847 1.00 0.00 WT1 H ATOM 111 H2 TIP3W 507 6.859 21.472 2.192 1.00 0.00 WT1 H ATOM 112 OH2 TIP3W 509 4.017 3.905 19.418 1.00 0.00 WT1 O ATOM 113 H1 TIP3W 509 3.142 4.042 19.132 1.00 0.00 WT1 H ATOM 114 H2 TIP3W 509 4.582 4.727 19.295 1.00 0.00 WT1 H ATOM 115 OH2 TIP3W 511 2.344 20.472 21.631 1.00 0.00 WT1 O ATOM 116 H1 TIP3W 511 2.932 20.821 20.945 1.00 0.00 WT1 H ATOM 117 H2 TIP3W 511 1.467 20.548 21.138 1.00 0.00 WT1 H ATOM 118 OH2 TIP3W 517 14.526 10.532 20.137 1.00 0.00 WT1 O ATOM 119 H1 TIP3W 517 14.162 9.733 20.503 1.00 0.00 WT1 H ATOM 120 H2 TIP3W 517 14.466 10.420 19.194 1.00 0.00 WT1 H ATOM 121 OH2 TIP3W 533 5.573 14.804 19.090 1.00 0.00 WT1 O ATOM 122 H1 TIP3W 533 5.959 15.339 19.808 1.00 0.00 WT1 H ATOM 123 H2 TIP3W 533 5.869 15.413 18.331 1.00 0.00 WT1 H ATOM 124 OH2 TIP3W 543 5.458 13.097 4.589 1.00 0.00 WT1 O ATOM 125 H1 TIP3W 543 5.673 13.019 3.612 1.00 0.00 WT1 H ATOM 126 H2 TIP3W 543 4.899 13.894 4.657 1.00 0.00 WT1 H ATOM 127 OH2 TIP3W 550 4.552 1.370 20.330 1.00 0.00 WT1 O ATOM 128 H1 TIP3W 550 4.274 2.194 19.953 1.00 0.00 WT1 H ATOM 129 H2 TIP3W 550 4.235 0.801 19.571 1.00 0.00 WT1 H ATOM 130 OH2 TIP3W 554 5.160 13.744 7.954 1.00 0.00 WT1 O ATOM 131 H1 TIP3W 554 6.048 13.422 8.207 1.00 0.00 WT1 H ATOM 132 H2 TIP3W 554 5.008 14.493 8.528 1.00 0.00 WT1 H ATOM 133 OH2 TIP3W 558 10.390 6.386 18.828 1.00 0.00 WT1 O ATOM 134 H1 TIP3W 558 10.688 6.484 19.731 1.00 0.00 WT1 H ATOM 135 H2 TIP3W 558 9.844 5.589 18.921 1.00 0.00 WT1 H ATOM 136 OH2 TIP3W 562 1.678 21.942 1.035 1.00 0.00 WT1 O ATOM 137 H1 TIP3W 562 1.272 21.280 1.592 1.00 0.00 WT1 H ATOM 138 H2 TIP3W 562 1.498 22.809 1.493 1.00 0.00 WT1 H ATOM 139 OH2 TIP3W 568 9.630 21.547 3.000 1.00 0.00 WT1 O ATOM 140 H1 TIP3W 568 9.601 22.471 2.643 1.00 0.00 WT1 H ATOM 141 H2 TIP3W 568 9.287 20.954 2.312 1.00 0.00 WT1 H ATOM 142 OH2 TIP3W 575 2.344 10.571 2.624 1.00 0.00 WT1 O ATOM 143 H1 TIP3W 575 2.122 10.753 3.553 1.00 0.00 WT1 H ATOM 144 H2 TIP3W 575 2.947 9.791 2.617 1.00 0.00 WT1 H ATOM 145 OH2 TIP3W 584 0.823 23.668 2.888 1.00 0.00 WT1 O ATOM 146 H1 TIP3W 584 1.636 23.316 3.340 1.00 0.00 WT1 H ATOM 147 H2 TIP3W 584 0.253 23.978 3.640 1.00 0.00 WT1 H ATOM 148 OH2 TIP3W 594 2.710 6.185 7.540 1.00 0.00 WT1 O ATOM 149 H1 TIP3W 594 2.467 6.236 6.561 1.00 0.00 WT1 H ATOM 150 H2 TIP3W 594 3.410 6.855 7.580 1.00 0.00 WT1 H ATOM 151 OH2 TIP3W 595 6.911 19.458 17.335 1.00 0.00 WT1 O ATOM 152 H1 TIP3W 595 7.517 20.118 16.957 1.00 0.00 WT1 H ATOM 153 H2 TIP3W 595 6.315 19.136 16.588 1.00 0.00 WT1 H ATOM 154 OH2 TIP3W 613 13.540 22.220 2.748 1.00 0.00 WT1 O ATOM 155 H1 TIP3W 613 12.965 22.475 3.462 1.00 0.00 WT1 H ATOM 156 H2 TIP3W 613 14.428 22.404 3.074 1.00 0.00 WT1 H ATOM 157 OH2 TIP3W 634 10.929 14.750 5.718 1.00 0.00 WT1 O ATOM 158 H1 TIP3W 634 10.050 14.541 5.408 1.00 0.00 WT1 H ATOM 159 H2 TIP3W 634 11.401 13.879 5.717 1.00 0.00 WT1 H ATOM 160 OH2 TIP3W 822 0.747 4.469 10.579 1.00 0.00 WT1 O ATOM 161 H1 TIP3W 822 0.426 3.568 10.339 1.00 0.00 WT1 H ATOM 162 H2 TIP3W 822 1.505 4.585 9.990 1.00 0.00 WT1 H ATOM 163 OH2 TIP3W 849 5.356 5.388 16.046 1.00 0.00 WT1 O ATOM 164 H1 TIP3W 849 5.884 6.064 16.461 1.00 0.00 WT1 H ATOM 165 H2 TIP3W 849 5.592 4.622 16.537 1.00 0.00 WT1 H ATOM 166 OH2 TIP3W 867 10.704 6.721 15.883 1.00 0.00 WT1 O ATOM 167 H1 TIP3W 867 10.901 6.912 16.836 1.00 0.00 WT1 H ATOM 168 H2 TIP3W 867 10.127 5.972 15.998 1.00 0.00 WT1 H ATOM 169 OH2 TIP3W 891 11.763 19.614 9.958 1.00 0.00 WT1 O ATOM 170 H1 TIP3W 891 12.279 20.405 9.866 1.00 0.00 WT1 H ATOM 171 H2 TIP3W 891 12.435 18.905 9.901 1.00 0.00 WT1 H ATOM 172 OH2 TIP3W 906 7.027 2.224 13.411 1.00 0.00 WT1 O ATOM 173 H1 TIP3W 906 6.185 2.801 13.535 1.00 0.00 WT1 H ATOM 174 H2 TIP3W 906 6.692 1.403 13.742 1.00 0.00 WT1 H ATOM 175 OH2 TIP3W 908 4.028 7.699 12.776 1.00 0.00 WT1 O ATOM 176 H1 TIP3W 908 4.577 7.193 12.138 1.00 0.00 WT1 H ATOM 177 H2 TIP3W 908 3.171 7.320 12.544 1.00 0.00 WT1 H ATOM 178 OH2 TIP3W 924 12.493 9.451 2.215 1.00 0.00 WT1 O ATOM 179 H1 TIP3W 924 12.908 9.840 2.987 1.00 0.00 WT1 H ATOM 180 H2 TIP3W 924 12.982 8.641 2.039 1.00 0.00 WT1 H ATOM 181 OH2 TIP3W 927 11.177 9.610 7.928 1.00 0.00 WT1 O ATOM 182 H1 TIP3W 927 10.443 10.172 8.053 1.00 0.00 WT1 H ATOM 183 H2 TIP3W 927 10.866 8.788 8.298 1.00 0.00 WT1 H ATOM 184 OH2 TIP3W 928 1.838 3.206 15.398 1.00 0.00 WT1 O ATOM 185 H1 TIP3W 928 2.201 4.081 15.545 1.00 0.00 WT1 H ATOM 186 H2 TIP3W 928 2.117 2.999 14.422 1.00 0.00 WT1 H ATOM 187 OH2 TIP3W 930 1.899 11.624 17.893 1.00 0.00 WT1 O ATOM 188 H1 TIP3W 930 1.139 11.678 17.305 1.00 0.00 WT1 H ATOM 189 H2 TIP3W 930 2.258 12.535 17.855 1.00 0.00 WT1 H ATOM 190 OH2 TIP3W 932 9.220 13.904 17.340 1.00 0.00 WT1 O ATOM 191 H1 TIP3W 932 10.062 14.198 17.738 1.00 0.00 WT1 H ATOM 192 H2 TIP3W 932 9.394 12.999 17.102 1.00 0.00 WT1 H ATOM 193 OH2 TIP3W 933 3.458 9.868 22.419 1.00 0.00 WT1 O ATOM 194 H1 TIP3W 933 4.398 10.016 22.654 1.00 0.00 WT1 H ATOM 195 H2 TIP3W 933 3.448 10.189 21.495 1.00 0.00 WT1 H ATOM 196 OH2 TIP3W 947 15.430 3.274 7.407 1.00 0.00 WT1 O ATOM 197 H1 TIP3W 947 15.458 2.741 8.157 1.00 0.00 WT1 H ATOM 198 H2 TIP3W 947 15.933 2.740 6.770 1.00 0.00 WT1 H ATOM 199 OH2 TIP3W 948 13.134 4.535 6.559 1.00 0.00 WT1 O ATOM 200 H1 TIP3W 948 12.434 3.932 6.938 1.00 0.00 WT1 H ATOM 201 H2 TIP3W 948 13.959 4.162 6.965 1.00 0.00 WT1 H ATOM 202 OH2 TIP3W 951 10.295 14.066 14.320 1.00 0.00 WT1 O ATOM 203 H1 TIP3W 951 10.592 14.067 15.226 1.00 0.00 WT1 H ATOM 204 H2 TIP3W 951 9.322 14.226 14.350 1.00 0.00 WT1 H ATOM 205 OH2 TIP3W 964 7.830 19.751 1.995 1.00 0.00 WT1 O ATOM 206 H1 TIP3W 964 7.257 19.870 1.247 1.00 0.00 WT1 H ATOM 207 H2 TIP3W 964 8.329 18.923 1.885 1.00 0.00 WT1 H ATOM 208 OH2 TIP3W 972 15.027 11.249 9.806 1.00 0.00 WT1 O ATOM 209 H1 TIP3W 972 15.636 10.953 9.104 1.00 0.00 WT1 H ATOM 210 H2 TIP3W 972 14.929 12.194 9.545 1.00 0.00 WT1 H ATOM 211 OH2 TIP3W 974 10.274 11.448 20.959 1.00 0.00 WT1 O ATOM 212 H1 TIP3W 974 10.893 11.073 21.654 1.00 0.00 WT1 H ATOM 213 H2 TIP3W 974 10.344 10.891 20.238 1.00 0.00 WT1 H ATOM 214 OH2 TIP3W 975 11.473 6.075 21.702 1.00 0.00 WT1 O ATOM 215 H1 TIP3W 975 12.046 5.667 22.431 1.00 0.00 WT1 H ATOM 216 H2 TIP3W 975 10.554 5.939 22.100 1.00 0.00 WT1 H ATOM 217 OH2 TIP3W 995 6.800 16.659 17.184 1.00 0.00 WT1 O ATOM 218 H1 TIP3W 995 7.143 16.649 16.327 1.00 0.00 WT1 H ATOM 219 H2 TIP3W 995 7.109 17.502 17.568 1.00 0.00 WT1 H ATOM 220 OH2 TIP3W1007 14.603 18.110 3.213 1.00 0.00 WT1 O ATOM 221 H1 TIP3W1007 14.275 17.655 3.963 1.00 0.00 WT1 H ATOM 222 H2 TIP3W1007 13.842 18.606 2.878 1.00 0.00 WT1 H ATOM 223 OH2 TIP3W1011 4.753 20.139 5.475 1.00 0.00 WT1 O ATOM 224 H1 TIP3W1011 4.769 21.053 5.846 1.00 0.00 WT1 H ATOM 225 H2 TIP3W1011 5.663 20.031 5.201 1.00 0.00 WT1 H ATOM 226 OH2 TIP3W1013 1.615 17.355 14.355 1.00 0.00 WT1 O ATOM 227 H1 TIP3W1013 1.225 16.480 14.420 1.00 0.00 WT1 H ATOM 228 H2 TIP3W1013 0.859 17.984 14.051 1.00 0.00 WT1 H ATOM 229 OH2 TIP3W1014 11.087 15.787 20.150 1.00 0.00 WT1 O ATOM 230 H1 TIP3W1014 11.221 14.877 19.698 1.00 0.00 WT1 H ATOM 231 H2 TIP3W1014 11.936 15.940 20.591 1.00 0.00 WT1 H ATOM 232 OH2 TIP3W1017 9.784 18.060 16.439 1.00 0.00 WT1 O ATOM 233 H1 TIP3W1017 10.576 18.166 15.922 1.00 0.00 WT1 H ATOM 234 H2 TIP3W1017 9.941 18.584 17.234 1.00 0.00 WT1 H ATOM 235 OH2 TIP3W1018 2.369 19.620 10.838 1.00 0.00 WT1 O ATOM 236 H1 TIP3W1018 2.051 19.425 11.701 1.00 0.00 WT1 H ATOM 237 H2 TIP3W1018 3.347 19.717 10.923 1.00 0.00 WT1 H ATOM 238 OH2 TIP3W1027 15.158 15.218 1.453 1.00 0.00 WT1 O ATOM 239 H1 TIP3W1027 15.286 16.123 1.160 1.00 0.00 WT1 H ATOM 240 H2 TIP3W1027 14.175 15.219 1.587 1.00 0.00 WT1 H ATOM 241 OH2 TIP3W1032 7.929 9.601 4.322 1.00 0.00 WT1 O ATOM 242 H1 TIP3W1032 7.364 10.340 3.912 1.00 0.00 WT1 H ATOM 243 H2 TIP3W1032 7.318 9.011 4.820 1.00 0.00 WT1 H ATOM 244 OH2 TIP3W1053 11.585 23.121 19.455 1.00 0.00 WT1 O ATOM 245 H1 TIP3W1053 12.413 23.205 19.982 1.00 0.00 WT1 H ATOM 246 H2 TIP3W1053 10.816 23.266 20.095 1.00 0.00 WT1 H ATOM 247 OH2 TIP3W1301 3.320 1.439 3.693 1.00 0.00 WT1 O ATOM 248 H1 TIP3W1301 3.018 1.263 2.795 1.00 0.00 WT1 H ATOM 249 H2 TIP3W1301 4.218 1.737 3.533 1.00 0.00 WT1 H ATOM 250 OH2 TIP3W1308 8.378 22.836 14.074 1.00 0.00 WT1 O ATOM 251 H1 TIP3W1308 9.127 23.085 13.478 1.00 0.00 WT1 H ATOM 252 H2 TIP3W1308 7.806 23.652 14.112 1.00 0.00 WT1 H ATOM 253 OH2 TIP3W1328 4.539 2.605 8.295 1.00 0.00 WT1 O ATOM 254 H1 TIP3W1328 5.460 2.702 8.123 1.00 0.00 WT1 H ATOM 255 H2 TIP3W1328 4.434 1.616 8.363 1.00 0.00 WT1 H ATOM 256 OH2 TIP3W1344 8.883 21.581 5.760 1.00 0.00 WT1 O ATOM 257 H1 TIP3W1344 8.705 22.232 6.446 1.00 0.00 WT1 H ATOM 258 H2 TIP3W1344 9.357 22.008 5.077 1.00 0.00 WT1 H ATOM 259 OH2 TIP3W1349 12.793 13.364 12.168 1.00 0.00 WT1 O ATOM 260 H1 TIP3W1349 12.787 13.548 11.223 1.00 0.00 WT1 H ATOM 261 H2 TIP3W1349 11.995 13.794 12.399 1.00 0.00 WT1 H ATOM 262 OH2 TIP3W1352 6.667 7.547 9.646 1.00 0.00 WT1 O ATOM 263 H1 TIP3W1352 6.103 6.975 10.296 1.00 0.00 WT1 H ATOM 264 H2 TIP3W1352 7.558 7.292 10.046 1.00 0.00 WT1 H ATOM 265 OH2 TIP3W1354 0.182 23.403 21.361 1.00 0.00 WT1 O ATOM 266 H1 TIP3W1354 0.301 23.585 22.346 1.00 0.00 WT1 H ATOM 267 H2 TIP3W1354 1.001 22.867 21.220 1.00 0.00 WT1 H ATOM 268 OH2 TIP3W1355 11.347 16.007 23.148 1.00 0.00 WT1 O ATOM 269 H1 TIP3W1355 11.779 15.126 23.087 1.00 0.00 WT1 H ATOM 270 H2 TIP3W1355 10.586 15.923 22.581 1.00 0.00 WT1 H ATOM 271 OH2 TIP3W1367 10.129 17.485 6.550 1.00 0.00 WT1 O ATOM 272 H1 TIP3W1367 9.231 17.467 6.920 1.00 0.00 WT1 H ATOM 273 H2 TIP3W1367 10.108 16.702 5.985 1.00 0.00 WT1 H ATOM 274 OH2 TIP3W1370 4.654 5.717 5.023 1.00 0.00 WT1 O ATOM 275 H1 TIP3W1370 5.059 5.126 4.395 1.00 0.00 WT1 H ATOM 276 H2 TIP3W1370 5.409 5.785 5.634 1.00 0.00 WT1 H ATOM 277 OH2 TIP3W1371 12.336 14.905 9.350 1.00 0.00 WT1 O ATOM 278 H1 TIP3W1371 11.849 15.588 8.883 1.00 0.00 WT1 H ATOM 279 H2 TIP3W1371 11.568 14.375 9.770 1.00 0.00 WT1 H ATOM 280 OH2 TIP3W1374 5.488 14.255 13.212 1.00 0.00 WT1 O ATOM 281 H1 TIP3W1374 6.279 14.126 13.709 1.00 0.00 WT1 H ATOM 282 H2 TIP3W1374 4.864 13.991 13.878 1.00 0.00 WT1 H ATOM 283 OH2 TIP3W1387 3.686 8.353 3.401 1.00 0.00 WT1 O ATOM 284 H1 TIP3W1387 4.494 7.930 3.084 1.00 0.00 WT1 H ATOM 285 H2 TIP3W1387 3.041 7.727 3.197 1.00 0.00 WT1 H ATOM 286 OH2 TIP3W1388 15.005 14.526 19.133 1.00 0.00 WT1 O ATOM 287 H1 TIP3W1388 15.742 13.941 19.238 1.00 0.00 WT1 H ATOM 288 H2 TIP3W1388 14.746 14.453 18.188 1.00 0.00 WT1 H ATOM 289 OH2 TIP3W1389 15.427 13.899 13.418 1.00 0.00 WT1 O ATOM 290 H1 TIP3W1389 15.598 14.703 13.915 1.00 0.00 WT1 H ATOM 291 H2 TIP3W1389 14.569 14.032 12.994 1.00 0.00 WT1 H ATOM 292 OH2 TIP3W1392 15.117 16.342 15.320 1.00 0.00 WT1 O ATOM 293 H1 TIP3W1392 14.190 16.658 15.235 1.00 0.00 WT1 H ATOM 294 H2 TIP3W1392 15.725 17.080 14.950 1.00 0.00 WT1 H ATOM 295 OH2 TIP3W1407 13.263 23.513 7.326 1.00 0.00 WT1 O ATOM 296 H1 TIP3W1407 14.083 23.900 7.689 1.00 0.00 WT1 H ATOM 297 H2 TIP3W1407 13.669 22.803 6.739 1.00 0.00 WT1 H ATOM 298 OH2 TIP3W1411 10.030 11.441 3.434 1.00 0.00 WT1 O ATOM 299 H1 TIP3W1411 9.274 10.827 3.422 1.00 0.00 WT1 H ATOM 300 H2 TIP3W1411 10.533 11.362 2.661 1.00 0.00 WT1 H ATOM 301 OH2 TIP3W1412 10.550 9.544 11.315 1.00 0.00 WT1 O ATOM 302 H1 TIP3W1412 10.055 10.343 11.396 1.00 0.00 WT1 H ATOM 303 H2 TIP3W1412 11.460 9.846 11.337 1.00 0.00 WT1 H ATOM 304 OH2 TIP3W1414 2.005 17.796 21.122 1.00 0.00 WT1 O ATOM 305 H1 TIP3W1414 2.773 17.325 21.598 1.00 0.00 WT1 H ATOM 306 H2 TIP3W1414 2.173 18.758 21.265 1.00 0.00 WT1 H ATOM 307 OH2 TIP3W1415 13.553 15.240 21.435 1.00 0.00 WT1 O ATOM 308 H1 TIP3W1415 14.103 14.959 20.726 1.00 0.00 WT1 H ATOM 309 H2 TIP3W1415 13.422 14.470 21.979 1.00 0.00 WT1 H ATOM 310 OH2 TIP3W1418 11.456 2.350 19.585 1.00 0.00 WT1 O ATOM 311 H1 TIP3W1418 10.731 2.931 19.730 1.00 0.00 WT1 H ATOM 312 H2 TIP3W1418 11.546 1.862 20.401 1.00 0.00 WT1 H ATOM 313 OH2 TIP3W1428 13.068 2.914 10.149 1.00 0.00 WT1 O ATOM 314 H1 TIP3W1428 12.803 2.473 9.295 1.00 0.00 WT1 H ATOM 315 H2 TIP3W1428 14.010 2.849 10.112 1.00 0.00 WT1 H ATOM 316 OH2 TIP3W1429 5.450 9.067 5.337 1.00 0.00 WT1 O ATOM 317 H1 TIP3W1429 4.722 8.840 4.711 1.00 0.00 WT1 H ATOM 318 H2 TIP3W1429 4.939 8.770 6.117 1.00 0.00 WT1 H ATOM 319 OH2 TIP3W1433 3.297 18.771 17.303 1.00 0.00 WT1 O ATOM 320 H1 TIP3W1433 3.913 19.272 17.825 1.00 0.00 WT1 H ATOM 321 H2 TIP3W1433 3.616 18.935 16.408 1.00 0.00 WT1 H ATOM 322 OH2 TIP3W1435 6.597 15.954 21.463 1.00 0.00 WT1 O ATOM 323 H1 TIP3W1435 7.157 15.160 21.200 1.00 0.00 WT1 H ATOM 324 H2 TIP3W1435 7.205 16.451 22.021 1.00 0.00 WT1 H ATOM 325 OH2 TIP3W1440 1.443 3.980 18.627 1.00 0.00 WT1 O ATOM 326 H1 TIP3W1440 1.536 3.050 18.247 1.00 0.00 WT1 H ATOM 327 H2 TIP3W1440 0.589 4.282 18.256 1.00 0.00 WT1 H ATOM 328 OH2 TIP3W1451 3.248 22.876 3.701 1.00 0.00 WT1 O ATOM 329 H1 TIP3W1451 2.662 22.334 4.248 1.00 0.00 WT1 H ATOM 330 H2 TIP3W1451 4.106 22.410 3.781 1.00 0.00 WT1 H ATOM 331 OH2 TIP3W1454 8.943 19.607 9.393 1.00 0.00 WT1 O ATOM 332 H1 TIP3W1454 9.890 19.666 9.174 1.00 0.00 WT1 H ATOM 333 H2 TIP3W1454 8.551 19.202 8.586 1.00 0.00 WT1 H ATOM 334 OH2 TIP3W1455 7.534 23.313 22.010 1.00 0.00 WT1 O ATOM 335 H1 TIP3W1455 7.309 22.777 22.738 1.00 0.00 WT1 H ATOM 336 H2 TIP3W1455 6.697 23.403 21.532 1.00 0.00 WT1 H ATOM 337 OH2 TIP3W1457 13.340 13.560 16.477 1.00 0.00 WT1 O ATOM 338 H1 TIP3W1457 13.400 13.568 15.542 1.00 0.00 WT1 H ATOM 339 H2 TIP3W1457 12.852 14.406 16.633 1.00 0.00 WT1 H ATOM 340 OH2 TIP3W1458 8.344 7.845 20.429 1.00 0.00 WT1 O ATOM 341 H1 TIP3W1458 8.479 8.292 21.236 1.00 0.00 WT1 H ATOM 342 H2 TIP3W1458 9.102 8.059 19.900 1.00 0.00 WT1 H ATOM 343 OH2 TIP3W1474 6.901 21.557 9.326 1.00 0.00 WT1 O ATOM 344 H1 TIP3W1474 7.410 20.744 9.384 1.00 0.00 WT1 H ATOM 345 H2 TIP3W1474 7.474 22.077 8.759 1.00 0.00 WT1 H ATOM 346 OH2 TIP3W1494 14.403 7.815 15.212 1.00 0.00 WT1 O ATOM 347 H1 TIP3W1494 13.532 8.206 14.911 1.00 0.00 WT1 H ATOM 348 H2 TIP3W1494 14.885 7.681 14.373 1.00 0.00 WT1 H ATOM 349 OH2 TIP3W1497 6.857 11.138 6.829 1.00 0.00 WT1 O ATOM 350 H1 TIP3W1497 6.107 11.750 6.800 1.00 0.00 WT1 H ATOM 351 H2 TIP3W1497 6.480 10.387 6.353 1.00 0.00 WT1 H ATOM 352 OH2 TIP3W1512 10.309 21.500 11.481 1.00 0.00 WT1 O ATOM 353 H1 TIP3W1512 11.014 20.928 11.185 1.00 0.00 WT1 H ATOM 354 H2 TIP3W1512 9.595 20.961 11.183 1.00 0.00 WT1 H ATOM 355 OH2 TIP3W1532 13.235 22.943 15.633 1.00 0.00 WT1 O ATOM 356 H1 TIP3W1532 12.613 22.525 16.194 1.00 0.00 WT1 H ATOM 357 H2 TIP3W1532 14.027 22.981 16.180 1.00 0.00 WT1 H ATOM 358 OH2 TIP3W1559 6.818 20.066 20.150 1.00 0.00 WT1 O ATOM 359 H1 TIP3W1559 7.686 20.067 20.626 1.00 0.00 WT1 H ATOM 360 H2 TIP3W1559 6.969 19.869 19.212 1.00 0.00 WT1 H ATOM 361 OH2 TIP3W1611 7.975 20.030 22.745 1.00 0.00 WT1 O ATOM 362 H1 TIP3W1611 8.632 20.654 22.435 1.00 0.00 WT1 H ATOM 363 H2 TIP3W1611 7.441 20.490 23.501 1.00 0.00 WT1 H ATOM 364 OH2 TIP3W1707 12.113 0.921 4.942 1.00 0.00 WT1 O ATOM 365 H1 TIP3W1707 12.819 0.635 5.562 1.00 0.00 WT1 H ATOM 366 H2 TIP3W1707 11.814 1.896 5.223 1.00 0.00 WT1 H ATOM 367 OH2 TIP3W1723 9.197 4.375 15.964 1.00 0.00 WT1 O ATOM 368 H1 TIP3W1723 9.163 3.590 15.387 1.00 0.00 WT1 H ATOM 369 H2 TIP3W1723 8.516 4.167 16.604 1.00 0.00 WT1 H ATOM 370 OH2 TIP3W1725 2.421 3.775 5.058 1.00 0.00 WT1 O ATOM 371 H1 TIP3W1725 2.684 2.934 4.652 1.00 0.00 WT1 H ATOM 372 H2 TIP3W1725 3.219 4.340 5.048 1.00 0.00 WT1 H ATOM 373 OH2 TIP3W1729 6.794 6.875 22.997 1.00 0.00 WT1 O ATOM 374 H1 TIP3W1729 7.166 7.815 23.093 1.00 0.00 WT1 H ATOM 375 H2 TIP3W1729 5.834 7.029 23.036 1.00 0.00 WT1 H ATOM 376 OH2 TIP3W1730 11.518 2.141 14.835 1.00 0.00 WT1 O ATOM 377 H1 TIP3W1730 11.356 2.769 14.101 1.00 0.00 WT1 H ATOM 378 H2 TIP3W1730 12.345 1.727 14.583 1.00 0.00 WT1 H ATOM 379 OH2 TIP3W1733 3.174 1.584 16.976 1.00 0.00 WT1 O ATOM 380 H1 TIP3W1733 2.370 2.077 16.810 1.00 0.00 WT1 H ATOM 381 H2 TIP3W1733 3.270 0.961 16.252 1.00 0.00 WT1 H ATOM 382 OH2 TIP3W1746 10.848 10.071 18.631 1.00 0.00 WT1 O ATOM 383 H1 TIP3W1746 10.345 10.477 17.907 1.00 0.00 WT1 H ATOM 384 H2 TIP3W1746 11.663 10.551 18.638 1.00 0.00 WT1 H ATOM 385 OH2 TIP3W1752 12.069 8.766 23.082 1.00 0.00 WT1 O ATOM 386 H1 TIP3W1752 12.023 9.290 23.888 1.00 0.00 WT1 H ATOM 387 H2 TIP3W1752 11.590 7.956 23.400 1.00 0.00 WT1 H ATOM 388 OH2 TIP3W1764 5.141 1.611 0.499 1.00 0.00 WT1 O ATOM 389 H1 TIP3W1764 4.697 1.110 1.234 1.00 0.00 WT1 H ATOM 390 H2 TIP3W1764 6.031 1.302 0.586 1.00 0.00 WT1 H ATOM 391 OH2 TIP3W1771 2.509 3.505 12.910 1.00 0.00 WT1 O ATOM 392 H1 TIP3W1771 2.114 4.138 12.315 1.00 0.00 WT1 H ATOM 393 H2 TIP3W1771 2.715 2.712 12.383 1.00 0.00 WT1 H ATOM 394 OH2 TIP3W1773 14.354 1.352 14.004 1.00 0.00 WT1 O ATOM 395 H1 TIP3W1773 14.694 0.623 14.565 1.00 0.00 WT1 H ATOM 396 H2 TIP3W1773 14.573 2.195 14.426 1.00 0.00 WT1 H ATOM 397 OH2 TIP3W1788 14.578 23.489 17.850 1.00 0.00 WT1 O ATOM 398 H1 TIP3W1788 15.476 23.267 17.861 1.00 0.00 WT1 H ATOM 399 H2 TIP3W1788 14.359 23.484 18.771 1.00 0.00 WT1 H ATOM 400 OH2 TIP3W1789 5.461 6.754 1.943 1.00 0.00 WT1 O ATOM 401 H1 TIP3W1789 6.412 6.627 2.018 1.00 0.00 WT1 H ATOM 402 H2 TIP3W1789 5.209 5.956 1.434 1.00 0.00 WT1 H ATOM 403 OH2 TIP3W1795 14.101 1.902 22.316 1.00 0.00 WT1 O ATOM 404 H1 TIP3W1795 14.886 2.398 22.002 1.00 0.00 WT1 H ATOM 405 H2 TIP3W1795 14.108 1.041 21.813 1.00 0.00 WT1 H ATOM 406 OH2 TIP3W1813 6.142 11.858 16.052 1.00 0.00 WT1 O ATOM 407 H1 TIP3W1813 5.762 12.642 15.675 1.00 0.00 WT1 H ATOM 408 H2 TIP3W1813 5.566 11.146 15.661 1.00 0.00 WT1 H ATOM 409 OH2 TIP3W1814 11.187 19.104 18.681 1.00 0.00 WT1 O ATOM 410 H1 TIP3W1814 12.029 18.566 18.863 1.00 0.00 WT1 H ATOM 411 H2 TIP3W1814 10.574 18.773 19.364 1.00 0.00 WT1 H ATOM 412 OH2 TIP3W1829 11.780 13.509 0.983 1.00 0.00 WT1 O ATOM 413 H1 TIP3W1829 12.311 13.422 1.794 1.00 0.00 WT1 H ATOM 414 H2 TIP3W1829 12.379 13.816 0.300 1.00 0.00 WT1 H ATOM 415 OH2 TIP3W1830 13.410 13.796 3.206 1.00 0.00 WT1 O ATOM 416 H1 TIP3W1830 12.860 13.342 3.952 1.00 0.00 WT1 H ATOM 417 H2 TIP3W1830 14.378 13.624 3.486 1.00 0.00 WT1 H ATOM 418 OH2 TIP3W1831 7.314 0.228 9.152 1.00 0.00 WT1 O ATOM 419 H1 TIP3W1831 7.447 0.196 8.157 1.00 0.00 WT1 H ATOM 420 H2 TIP3W1831 8.219 0.336 9.426 1.00 0.00 WT1 H ATOM 421 OH2 TIP3W1853 0.289 10.538 13.468 1.00 0.00 WT1 O ATOM 422 H1 TIP3W1853 0.286 10.937 12.602 1.00 0.00 WT1 H ATOM 423 H2 TIP3W1853 1.262 10.357 13.669 1.00 0.00 WT1 H ATOM 424 OH2 TIP3W1856 12.440 12.407 5.370 1.00 0.00 WT1 O ATOM 425 H1 TIP3W1856 11.652 11.887 5.105 1.00 0.00 WT1 H ATOM 426 H2 TIP3W1856 12.893 11.867 5.977 1.00 0.00 WT1 H ATOM 427 OH2 TIP3W1871 6.968 11.629 2.353 1.00 0.00 WT1 O ATOM 428 H1 TIP3W1871 6.575 10.896 1.807 1.00 0.00 WT1 H ATOM 429 H2 TIP3W1871 7.083 12.290 1.590 1.00 0.00 WT1 H ATOM 430 OH2 TIP3W1873 13.533 10.550 7.160 1.00 0.00 WT1 O ATOM 431 H1 TIP3W1873 12.608 10.309 7.490 1.00 0.00 WT1 H ATOM 432 H2 TIP3W1873 14.008 10.940 7.925 1.00 0.00 WT1 H ATOM 433 OH2 TIP3W1874 13.043 18.831 22.933 1.00 0.00 WT1 O ATOM 434 H1 TIP3W1874 13.439 17.936 22.986 1.00 0.00 WT1 H ATOM 435 H2 TIP3W1874 12.139 18.764 23.145 1.00 0.00 WT1 H ATOM 436 OH2 TIP3W1894 11.706 15.811 16.829 1.00 0.00 WT1 O ATOM 437 H1 TIP3W1894 10.892 16.347 16.590 1.00 0.00 WT1 H ATOM 438 H2 TIP3W1894 12.344 16.466 17.162 1.00 0.00 WT1 H ATOM 439 OH2 TIP3W1911 11.642 19.030 4.866 1.00 0.00 WT1 O ATOM 440 H1 TIP3W1911 10.752 18.786 5.209 1.00 0.00 WT1 H ATOM 441 H2 TIP3W1911 11.534 19.147 3.897 1.00 0.00 WT1 H ATOM 442 OH2 TIP3W1912 13.550 21.522 9.565 1.00 0.00 WT1 O ATOM 443 H1 TIP3W1912 13.279 21.744 8.655 1.00 0.00 WT1 H ATOM 444 H2 TIP3W1912 13.859 22.419 9.914 1.00 0.00 WT1 H ATOM 445 OH2 TIP3W1914 12.001 20.877 14.108 1.00 0.00 WT1 O ATOM 446 H1 TIP3W1914 12.060 21.566 14.774 1.00 0.00 WT1 H ATOM 447 H2 TIP3W1914 11.186 21.104 13.629 1.00 0.00 WT1 H ATOM 448 OH2 TIP3W1915 12.814 17.906 7.383 1.00 0.00 WT1 O ATOM 449 H1 TIP3W1915 13.379 17.410 6.688 1.00 0.00 WT1 H ATOM 450 H2 TIP3W1915 11.963 17.994 6.954 1.00 0.00 WT1 H ATOM 451 OH2 TIP3W1952 15.989 19.751 4.862 1.00 0.00 WT1 O ATOM 452 H1 TIP3W1952 15.952 20.632 4.460 1.00 0.00 WT1 H ATOM 453 H2 TIP3W1952 15.557 19.210 4.188 1.00 0.00 WT1 H ATOM 454 OH2 TIP3W2123 10.963 1.737 11.790 1.00 0.00 WT1 O ATOM 455 H1 TIP3W2123 10.319 2.240 11.334 1.00 0.00 WT1 H ATOM 456 H2 TIP3W2123 11.709 2.167 11.210 1.00 0.00 WT1 H ATOM 457 OH2 TIP3W2163 5.526 8.369 14.858 1.00 0.00 WT1 O ATOM 458 H1 TIP3W2163 4.950 8.218 14.072 1.00 0.00 WT1 H ATOM 459 H2 TIP3W2163 4.945 8.919 15.363 1.00 0.00 WT1 H ATOM 460 OH2 TIP3W2165 14.776 4.939 12.443 1.00 0.00 WT1 O ATOM 461 H1 TIP3W2165 14.636 5.952 12.252 1.00 0.00 WT1 H ATOM 462 H2 TIP3W2165 13.865 4.712 12.604 1.00 0.00 WT1 H ATOM 463 OH2 TIP3W2167 7.529 4.508 1.396 1.00 0.00 WT1 O ATOM 464 H1 TIP3W2167 8.313 4.582 0.857 1.00 0.00 WT1 H ATOM 465 H2 TIP3W2167 6.783 4.511 0.768 1.00 0.00 WT1 H ATOM 466 OH2 TIP3W2172 11.435 0.836 22.059 1.00 0.00 WT1 O ATOM 467 H1 TIP3W2172 11.858 0.103 21.657 1.00 0.00 WT1 H ATOM 468 H2 TIP3W2172 12.219 1.281 22.508 1.00 0.00 WT1 H ATOM 469 OH2 TIP3W2227 11.200 4.151 3.471 1.00 0.00 WT1 O ATOM 470 H1 TIP3W2227 12.053 4.360 3.928 1.00 0.00 WT1 H ATOM 471 H2 TIP3W2227 10.572 4.426 4.138 1.00 0.00 WT1 H ATOM 472 OH2 TIP3W2231 4.884 4.081 13.713 1.00 0.00 WT1 O ATOM 473 H1 TIP3W2231 4.970 4.746 14.373 1.00 0.00 WT1 H ATOM 474 H2 TIP3W2231 3.932 3.975 13.593 1.00 0.00 WT1 H ATOM 475 OH2 TIP3W2244 13.867 4.624 3.954 1.00 0.00 WT1 O ATOM 476 H1 TIP3W2244 14.067 4.641 4.904 1.00 0.00 WT1 H ATOM 477 H2 TIP3W2244 14.122 5.494 3.648 1.00 0.00 WT1 H ATOM 478 OH2 TIP3W2270 3.174 11.159 5.954 1.00 0.00 WT1 O ATOM 479 H1 TIP3W2270 3.904 11.073 5.352 1.00 0.00 WT1 H ATOM 480 H2 TIP3W2270 3.204 12.104 6.129 1.00 0.00 WT1 H ATOM 481 OH2 TIP3W2272 12.922 2.911 17.412 1.00 0.00 WT1 O ATOM 482 H1 TIP3W2272 12.421 2.431 18.089 1.00 0.00 WT1 H ATOM 483 H2 TIP3W2272 12.240 2.996 16.701 1.00 0.00 WT1 H ATOM 484 OH2 TIP3W2277 13.644 7.961 20.946 1.00 0.00 WT1 O ATOM 485 H1 TIP3W2277 13.183 7.158 20.680 1.00 0.00 WT1 H ATOM 486 H2 TIP3W2277 13.018 8.315 21.687 1.00 0.00 WT1 H ATOM 487 OH2 TIP3W2280 6.612 3.396 17.042 1.00 0.00 WT1 O ATOM 488 H1 TIP3W2280 6.138 2.987 17.830 1.00 0.00 WT1 H ATOM 489 H2 TIP3W2280 6.248 2.883 16.306 1.00 0.00 WT1 H ATOM 490 OH2 TIP3W2288 3.628 15.453 9.684 1.00 0.00 WT1 O ATOM 491 H1 TIP3W2288 3.604 16.368 9.365 1.00 0.00 WT1 H ATOM 492 H2 TIP3W2288 3.266 15.478 10.592 1.00 0.00 WT1 H ATOM 493 OH2 TIP3W2293 1.641 18.264 8.136 1.00 0.00 WT1 O ATOM 494 H1 TIP3W2293 0.755 18.490 8.008 1.00 0.00 WT1 H ATOM 495 H2 TIP3W2293 1.981 19.003 8.665 1.00 0.00 WT1 H ATOM 496 OH2 TIP3W2295 8.716 0.819 21.571 1.00 0.00 WT1 O ATOM 497 H1 TIP3W2295 8.359 0.399 22.460 1.00 0.00 WT1 H ATOM 498 H2 TIP3W2295 9.622 1.046 21.690 1.00 0.00 WT1 H ATOM 499 OH2 TIP3W2309 14.269 10.001 4.369 1.00 0.00 WT1 O ATOM 500 H1 TIP3W2309 14.973 10.528 4.752 1.00 0.00 WT1 H ATOM 501 H2 TIP3W2309 13.690 9.859 5.092 1.00 0.00 WT1 H ATOM 502 OH2 TIP3W2311 14.691 13.817 9.050 1.00 0.00 WT1 O ATOM 503 H1 TIP3W2311 15.162 14.372 8.385 1.00 0.00 WT1 H ATOM 504 H2 TIP3W2311 13.821 14.250 9.113 1.00 0.00 WT1 H ATOM 505 OH2 TIP3W2316 12.273 5.424 10.404 1.00 0.00 WT1 O ATOM 506 H1 TIP3W2316 12.384 4.472 10.210 1.00 0.00 WT1 H ATOM 507 H2 TIP3W2316 13.153 5.714 10.501 1.00 0.00 WT1 H ATOM 508 OH2 TIP3W2317 3.759 13.253 15.143 1.00 0.00 WT1 O ATOM 509 H1 TIP3W2317 3.552 13.546 16.059 1.00 0.00 WT1 H ATOM 510 H2 TIP3W2317 2.862 13.321 14.740 1.00 0.00 WT1 H ATOM 511 OH2 TIP3W2335 7.319 14.432 15.015 1.00 0.00 WT1 O ATOM 512 H1 TIP3W2335 7.633 15.319 14.742 1.00 0.00 WT1 H ATOM 513 H2 TIP3W2335 7.702 14.303 15.933 1.00 0.00 WT1 H ATOM 514 OH2 TIP3W2357 3.117 11.819 10.070 1.00 0.00 WT1 O ATOM 515 H1 TIP3W2357 3.490 12.496 9.523 1.00 0.00 WT1 H ATOM 516 H2 TIP3W2357 3.937 11.583 10.539 1.00 0.00 WT1 H ATOM 517 OH2 TIP3W2358 0.549 16.393 10.366 1.00 0.00 WT1 O ATOM 518 H1 TIP3W2358 1.292 16.322 11.016 1.00 0.00 WT1 H ATOM 519 H2 TIP3W2358 0.665 17.283 9.972 1.00 0.00 WT1 H ATOM 520 OH2 TIP3W2607 10.050 5.605 5.758 1.00 0.00 WT1 O ATOM 521 H1 TIP3W2607 10.155 6.554 5.556 1.00 0.00 WT1 H ATOM 522 H2 TIP3W2607 10.797 5.389 6.309 1.00 0.00 WT1 H ATOM 523 OH2 TIP3W2608 7.881 3.518 5.700 1.00 0.00 WT1 O ATOM 524 H1 TIP3W2608 8.550 4.225 5.812 1.00 0.00 WT1 H ATOM 525 H2 TIP3W2608 7.070 3.834 6.169 1.00 0.00 WT1 H ATOM 526 OH2 TIP3W2634 8.559 3.515 11.535 1.00 0.00 WT1 O ATOM 527 H1 TIP3W2634 8.435 4.298 12.155 1.00 0.00 WT1 H ATOM 528 H2 TIP3W2634 7.955 2.899 11.952 1.00 0.00 WT1 H ATOM 529 OH2 TIP3W2669 13.039 10.511 11.777 1.00 0.00 WT1 O ATOM 530 H1 TIP3W2669 13.825 10.589 11.282 1.00 0.00 WT1 H ATOM 531 H2 TIP3W2669 12.883 11.473 11.916 1.00 0.00 WT1 H ATOM 532 OH2 TIP3W2691 15.316 3.976 15.033 1.00 0.00 WT1 O ATOM 533 H1 TIP3W2691 15.353 4.265 14.065 1.00 0.00 WT1 H ATOM 534 H2 TIP3W2691 14.585 4.533 15.460 1.00 0.00 WT1 H ATOM 535 OH2 TIP3W2694 8.400 5.552 13.557 1.00 0.00 WT1 O ATOM 536 H1 TIP3W2694 9.070 5.240 14.185 1.00 0.00 WT1 H ATOM 537 H2 TIP3W2694 7.739 5.945 14.163 1.00 0.00 WT1 H ATOM 538 OH2 TIP3W2714 4.281 21.161 19.066 1.00 0.00 WT1 O ATOM 539 H1 TIP3W2714 5.157 21.058 19.381 1.00 0.00 WT1 H ATOM 540 H2 TIP3W2714 4.169 22.110 18.904 1.00 0.00 WT1 H ATOM 541 OH2 TIP3W2732 13.870 7.474 12.187 1.00 0.00 WT1 O ATOM 542 H1 TIP3W2732 13.209 8.073 12.633 1.00 0.00 WT1 H ATOM 543 H2 TIP3W2732 14.457 8.029 11.659 1.00 0.00 WT1 H ATOM 544 OH2 TIP3W2735 13.600 17.247 9.998 1.00 0.00 WT1 O ATOM 545 H1 TIP3W2735 13.256 16.385 10.107 1.00 0.00 WT1 H ATOM 546 H2 TIP3W2735 13.616 17.337 9.047 1.00 0.00 WT1 H ATOM 547 OH2 TIP3W2758 10.099 18.083 21.099 1.00 0.00 WT1 O ATOM 548 H1 TIP3W2758 10.453 17.258 20.699 1.00 0.00 WT1 H ATOM 549 H2 TIP3W2758 9.398 17.746 21.690 1.00 0.00 WT1 H ATOM 550 OH2 TIP3W2778 15.465 7.955 17.814 1.00 0.00 WT1 O ATOM 551 H1 TIP3W2778 15.150 7.979 16.932 1.00 0.00 WT1 H ATOM 552 H2 TIP3W2778 14.706 7.563 18.306 1.00 0.00 WT1 H ATOM 553 OH2 TIP3W3010 9.016 4.086 8.814 1.00 0.00 WT1 O ATOM 554 H1 TIP3W3010 9.377 5.001 8.813 1.00 0.00 WT1 H ATOM 555 H2 TIP3W3010 8.726 3.741 9.661 1.00 0.00 WT1 H ATOM 556 OH2 TIP3W3072 6.439 5.144 7.455 1.00 0.00 WT1 O ATOM 557 H1 TIP3W3072 7.310 4.836 7.837 1.00 0.00 WT1 H ATOM 558 H2 TIP3W3072 6.121 5.819 8.116 1.00 0.00 WT1 H ATOM 559 OH2 TIP3W3096 13.331 4.563 23.416 1.00 0.00 WT1 O ATOM 560 H1 TIP3W3096 14.315 4.772 23.360 1.00 0.00 WT1 H ATOM 561 H2 TIP3W3096 13.215 3.678 23.134 1.00 0.00 WT1 H ATOM 562 OH2 TIP3W3134 11.401 21.480 17.136 1.00 0.00 WT1 O ATOM 563 H1 TIP3W3134 11.522 22.112 17.856 1.00 0.00 WT1 H ATOM 564 H2 TIP3W3134 11.255 20.672 17.636 1.00 0.00 WT1 H ATOM 565 OH2 TIP3W3173 12.076 4.645 13.566 1.00 0.00 WT1 O ATOM 566 H1 TIP3W3173 12.000 5.522 13.148 1.00 0.00 WT1 H ATOM 567 H2 TIP3W3173 11.827 4.835 14.443 1.00 0.00 WT1 H ATOM 568 OH2 TIP3W3177 9.131 1.075 15.841 1.00 0.00 WT1 O ATOM 569 H1 TIP3W3177 9.948 1.463 15.412 1.00 0.00 WT1 H ATOM 570 H2 TIP3W3177 9.113 0.161 15.464 1.00 0.00 WT1 H ATOM 571 OH2 TIP3W3196 7.694 8.338 16.687 1.00 0.00 WT1 O ATOM 572 H1 TIP3W3196 7.323 8.081 17.508 1.00 0.00 WT1 H ATOM 573 H2 TIP3W3196 6.991 8.476 16.072 1.00 0.00 WT1 H ATOM 574 OH2 TIP3W3218 11.912 13.212 19.726 1.00 0.00 WT1 O ATOM 575 H1 TIP3W3218 12.854 13.225 19.881 1.00 0.00 WT1 H ATOM 576 H2 TIP3W3218 11.504 12.764 20.555 1.00 0.00 WT1 H ATOM 577 OH2 TIP3W3223 5.115 19.820 22.632 1.00 0.00 WT1 O ATOM 578 H1 TIP3W3223 4.270 19.752 22.092 1.00 0.00 WT1 H ATOM 579 H2 TIP3W3223 5.800 19.585 21.996 1.00 0.00 WT1 H ATOM 580 OH2 TIP3W3303 14.170 23.047 20.478 1.00 0.00 WT1 O ATOM 581 H1 TIP3W3303 15.015 22.883 20.902 1.00 0.00 WT1 H ATOM 582 H2 TIP3W3303 13.757 22.177 20.579 1.00 0.00 WT1 H ATOM 583 OH2 TIP3W3304 13.163 20.489 20.636 1.00 0.00 WT1 O ATOM 584 H1 TIP3W3304 12.450 20.171 20.104 1.00 0.00 WT1 H ATOM 585 H2 TIP3W3304 13.220 19.875 21.393 1.00 0.00 WT1 H ATOM 586 OH2 TIP3W3447 11.316 2.273 7.956 1.00 0.00 WT1 O ATOM 587 H1 TIP3W3447 11.391 1.358 8.151 1.00 0.00 WT1 H ATOM 588 H2 TIP3W3447 10.423 2.479 8.181 1.00 0.00 WT1 H ATOM 589 OH2 TIP3W3545 10.407 6.649 8.888 1.00 0.00 WT1 O ATOM 590 H1 TIP3W3545 9.810 7.215 9.386 1.00 0.00 WT1 H ATOM 591 H2 TIP3W3545 11.077 6.417 9.547 1.00 0.00 WT1 H ATOM 592 OH2 TIP3W3596 7.574 19.420 4.717 1.00 0.00 WT1 O ATOM 593 H1 TIP3W3596 7.704 19.335 3.679 1.00 0.00 WT1 H ATOM 594 H2 TIP3W3596 7.970 20.255 4.957 1.00 0.00 WT1 H ATOM 595 OH2 TIP3W3650 12.254 19.676 2.229 1.00 0.00 WT1 O ATOM 596 H1 TIP3W3650 12.678 20.538 2.358 1.00 0.00 WT1 H ATOM 597 H2 TIP3W3650 12.115 19.535 1.250 1.00 0.00 WT1 H ATOM 598 OH2 TIP3W3660 14.036 7.730 6.644 1.00 0.00 WT1 O ATOM 599 H1 TIP3W3660 14.358 7.138 7.346 1.00 0.00 WT1 H ATOM 600 H2 TIP3W3660 13.886 8.589 7.123 1.00 0.00 WT1 H ATOM 601 OH2 TIP3W3977 8.900 7.310 11.290 1.00 0.00 WT1 O ATOM 602 H1 TIP3W3977 8.739 6.706 12.078 1.00 0.00 WT1 H ATOM 603 H2 TIP3W3977 9.555 8.003 11.531 1.00 0.00 WT1 H ATOM 604 OH2 TIP3W4012 9.495 14.416 1.979 1.00 0.00 WT1 O ATOM 605 H1 TIP3W4012 10.354 14.203 1.548 1.00 0.00 WT1 H ATOM 606 H2 TIP3W4012 9.165 13.566 2.099 1.00 0.00 WT1 H ATOM 607 OH2 TIP3W4036 13.605 5.353 19.280 1.00 0.00 WT1 O ATOM 608 H1 TIP3W4036 13.658 4.527 18.812 1.00 0.00 WT1 H ATOM 609 H2 TIP3W4036 12.688 5.367 19.516 1.00 0.00 WT1 H ATOM 610 OH2 TIP3W4074 7.334 17.973 7.090 1.00 0.00 WT1 O ATOM 611 H1 TIP3W4074 7.571 18.390 6.200 1.00 0.00 WT1 H ATOM 612 H2 TIP3W4074 6.533 17.444 6.885 1.00 0.00 WT1 H ATOM 613 OH2 TIP3W4077 13.912 11.040 17.383 1.00 0.00 WT1 O ATOM 614 H1 TIP3W4077 13.913 10.932 16.423 1.00 0.00 WT1 H ATOM 615 H2 TIP3W4077 13.612 11.935 17.518 1.00 0.00 WT1 H ATOM 616 OH2 TIP3W4501 14.682 11.334 14.388 1.00 0.00 WT1 O ATOM 617 H1 TIP3W4501 15.236 11.941 13.876 1.00 0.00 WT1 H ATOM 618 H2 TIP3W4501 14.266 10.683 13.763 1.00 0.00 WT1 H ATOM 619 OH2 TIP3W4515 12.414 9.004 13.909 1.00 0.00 WT1 O ATOM 620 H1 TIP3W4515 11.523 8.931 14.184 1.00 0.00 WT1 H ATOM 621 H2 TIP3W4515 12.375 9.766 13.286 1.00 0.00 WT1 H ATOM 622 OH2 TIP3W4809 15.898 3.293 1.648 1.00 0.00 WT1 O ATOM 623 H1 TIP3W4809 15.837 3.977 2.359 1.00 0.00 WT1 H ATOM 624 H2 TIP3W4809 15.065 2.796 1.789 1.00 0.00 WT1 H ATOM 625 OH2 TIP3W6240 3.080 0.949 11.788 1.00 0.00 WT1 O ATOM 626 H1 TIP3W6240 3.690 0.500 11.172 1.00 0.00 WT1 H ATOM 627 H2 TIP3W6240 2.196 0.556 11.641 1.00 0.00 WT1 H ATOM 628 OH2 TIP3W6671 0.897 12.813 20.940 1.00 0.00 WT1 O ATOM 629 H1 TIP3W6671 1.234 13.577 21.489 1.00 0.00 WT1 H ATOM 630 H2 TIP3W6671 1.110 12.083 21.442 1.00 0.00 WT1 H ATOM 631 OH2 TIP3W7222 6.255 9.802 0.364 1.00 0.00 WT1 O ATOM 632 H1 TIP3W7222 6.954 9.121 0.671 1.00 0.00 WT1 H ATOM 633 H2 TIP3W7222 5.459 9.264 0.196 1.00 0.00 WT1 H ATOM 634 OH2 TIP3W7479 6.140 3.669 3.704 1.00 0.00 WT1 O ATOM 635 H1 TIP3W7479 6.732 3.837 2.949 1.00 0.00 WT1 H ATOM 636 H2 TIP3W7479 6.807 3.408 4.378 1.00 0.00 WT1 H ATOM 637 OH2 TIP3W7510 5.150 11.685 11.994 1.00 0.00 WT1 O ATOM 638 H1 TIP3W7510 5.312 12.641 12.020 1.00 0.00 WT1 H ATOM 639 H2 TIP3W7510 5.614 11.405 12.778 1.00 0.00 WT1 H ATOM 640 OH2 TIP3W7563 5.196 19.304 15.315 1.00 0.00 WT1 O ATOM 641 H1 TIP3W7563 5.227 20.213 14.942 1.00 0.00 WT1 H ATOM 642 H2 TIP3W7563 5.252 18.720 14.569 1.00 0.00 WT1 H ATOM 643 OH2 TIP3W7630 2.179 13.464 7.177 1.00 0.00 WT1 O ATOM 644 H1 TIP3W7630 2.719 14.061 7.737 1.00 0.00 WT1 H ATOM 645 H2 TIP3W7630 1.640 13.021 7.843 1.00 0.00 WT1 H ATOM 646 OH2 TIP3W7631 1.926 21.439 17.027 1.00 0.00 WT1 O ATOM 647 H1 TIP3W7631 2.672 21.817 16.545 1.00 0.00 WT1 H ATOM 648 H2 TIP3W7631 2.398 20.912 17.662 1.00 0.00 WT1 H ATOM 649 OH2 TIP3W7707 0.688 2.781 7.114 1.00 0.00 WT1 O ATOM 650 H1 TIP3W7707 1.488 3.190 6.703 1.00 0.00 WT1 H ATOM 651 H2 TIP3W7707 0.053 3.429 6.930 1.00 0.00 WT1 H ATOM 652 OH2 TIP3W7985 0.449 7.366 9.140 1.00 0.00 WT1 O ATOM 653 H1 TIP3W7985 0.202 6.479 9.095 1.00 0.00 WT1 H ATOM 654 H2 TIP3W7985 0.796 7.563 8.256 1.00 0.00 WT1 H ATOM 655 OH2 TIP3W8023 0.913 12.320 0.937 1.00 0.00 WT1 O ATOM 656 H1 TIP3W8023 0.623 11.700 0.268 1.00 0.00 WT1 H ATOM 657 H2 TIP3W8023 1.290 11.784 1.628 1.00 0.00 WT1 H ATOM 658 OH2 TIP3W8029 7.889 16.997 14.360 1.00 0.00 WT1 O ATOM 659 H1 TIP3W8029 7.935 17.181 13.358 1.00 0.00 WT1 H ATOM 660 H2 TIP3W8029 8.602 17.562 14.734 1.00 0.00 WT1 H ATOM 661 OH2 TIP3W8046 3.230 22.882 11.736 1.00 0.00 WT1 O ATOM 662 H1 TIP3W8046 3.601 21.950 11.670 1.00 0.00 WT1 H ATOM 663 H2 TIP3W8046 2.861 22.992 10.853 1.00 0.00 WT1 H ATOM 664 OH2 TIP3W8064 4.620 22.335 7.130 1.00 0.00 WT1 O ATOM 665 H1 TIP3W8064 3.754 22.591 7.590 1.00 0.00 WT1 H ATOM 666 H2 TIP3W8064 5.178 22.349 7.907 1.00 0.00 WT1 H ATOM 667 OH2 TIP3W8068 1.124 22.962 13.514 1.00 0.00 WT1 O ATOM 668 H1 TIP3W8068 1.837 22.901 12.860 1.00 0.00 WT1 H ATOM 669 H2 TIP3W8068 0.685 23.799 13.310 1.00 0.00 WT1 H ATOM 670 OH2 TIP3W8364 8.561 10.924 16.881 1.00 0.00 WT1 O ATOM 671 H1 TIP3W8364 7.916 11.188 16.202 1.00 0.00 WT1 H ATOM 672 H2 TIP3W8364 8.309 10.008 17.123 1.00 0.00 WT1 H ATOM 673 OH2 TIP3W8403 4.751 19.009 2.814 1.00 0.00 WT1 O ATOM 674 H1 TIP3W8403 4.754 18.978 3.760 1.00 0.00 WT1 H ATOM 675 H2 TIP3W8403 5.300 18.306 2.612 1.00 0.00 WT1 H ATOM 676 OH2 TIP3W8411 3.406 0.117 14.493 1.00 0.00 WT1 O ATOM 677 H1 TIP3W8411 3.348 0.244 13.546 1.00 0.00 WT1 H ATOM 678 H2 TIP3W8411 4.378 0.190 14.724 1.00 0.00 WT1 H ATOM 679 OH2 TIP3W8425 2.278 3.922 1.200 1.00 0.00 WT1 O ATOM 680 H1 TIP3W8425 2.701 3.392 0.560 1.00 0.00 WT1 H ATOM 681 H2 TIP3W8425 1.556 3.406 1.415 1.00 0.00 WT1 H ATOM 682 OH2 TIP3W8441 6.246 21.216 13.564 1.00 0.00 WT1 O ATOM 683 H1 TIP3W8441 7.127 21.533 13.794 1.00 0.00 WT1 H ATOM 684 H2 TIP3W8441 5.802 22.075 13.455 1.00 0.00 WT1 H ATOM 685 OH2 TIP3W8466 5.348 15.459 5.988 1.00 0.00 WT1 O ATOM 686 H1 TIP3W8466 4.942 16.211 6.465 1.00 0.00 WT1 H ATOM 687 H2 TIP3W8466 4.964 14.679 6.422 1.00 0.00 WT1 H ATOM 688 OH2 TIP3W8468 1.312 13.577 13.829 1.00 0.00 WT1 O ATOM 689 H1 TIP3W8468 1.594 13.350 12.963 1.00 0.00 WT1 H ATOM 690 H2 TIP3W8468 0.905 14.443 13.634 1.00 0.00 WT1 H ATOM 691 OH2 TIP3W8491 10.395 21.375 22.397 1.00 0.00 WT1 O ATOM 692 H1 TIP3W8491 10.900 20.680 22.794 1.00 0.00 WT1 H ATOM 693 H2 TIP3W8491 10.682 22.154 22.828 1.00 0.00 WT1 H ATOM 694 OH2 TIP3W8528 6.013 16.085 3.326 1.00 0.00 WT1 O ATOM 695 H1 TIP3W8528 6.016 16.035 4.292 1.00 0.00 WT1 H ATOM 696 H2 TIP3W8528 5.249 15.516 3.046 1.00 0.00 WT1 H ATOM 697 OH2 TIP3W8534 2.184 22.110 9.500 1.00 0.00 WT1 O ATOM 698 H1 TIP3W8534 1.913 21.297 9.998 1.00 0.00 WT1 H ATOM 699 H2 TIP3W8534 1.389 22.233 8.964 1.00 0.00 WT1 H ATOM 700 OH2 TIP3W8536 3.207 13.979 17.772 1.00 0.00 WT1 O ATOM 701 H1 TIP3W8536 3.947 14.082 18.373 1.00 0.00 WT1 H ATOM 702 H2 TIP3W8536 2.585 14.685 17.921 1.00 0.00 WT1 H ATOM 703 OH2 TIP3W8548 13.639 16.098 5.269 1.00 0.00 WT1 O ATOM 704 H1 TIP3W8548 14.099 15.394 4.872 1.00 0.00 WT1 H ATOM 705 H2 TIP3W8548 12.755 15.724 5.343 1.00 0.00 WT1 H ATOM 706 OH2 TIP3W8556 1.981 16.635 18.663 1.00 0.00 WT1 O ATOM 707 H1 TIP3W8556 1.921 17.181 19.529 1.00 0.00 WT1 H ATOM 708 H2 TIP3W8556 2.656 17.117 18.156 1.00 0.00 WT1 H ATOM 709 OH2 TIP3W8760 13.457 20.491 6.545 1.00 0.00 WT1 O ATOM 710 H1 TIP3W8760 13.544 19.713 6.959 1.00 0.00 WT1 H ATOM 711 H2 TIP3W8760 13.199 20.170 5.601 1.00 0.00 WT1 H ATOM 712 OH2 TIP3W8780 3.438 8.099 0.316 1.00 0.00 WT1 O ATOM 713 H1 TIP3W8780 2.547 7.847 0.577 1.00 0.00 WT1 H ATOM 714 H2 TIP3W8780 3.889 7.775 1.093 1.00 0.00 WT1 H ATOM 715 OH2 TIP3W8801 9.016 15.690 9.485 1.00 0.00 WT1 O ATOM 716 H1 TIP3W8801 9.158 14.769 9.701 1.00 0.00 WT1 H ATOM 717 H2 TIP3W8801 8.537 15.554 8.652 1.00 0.00 WT1 H ATOM 718 OH2 TIP3W8822 1.562 6.536 12.239 1.00 0.00 WT1 O ATOM 719 H1 TIP3W8822 0.960 7.250 12.049 1.00 0.00 WT1 H ATOM 720 H2 TIP3W8822 1.197 5.827 11.553 1.00 0.00 WT1 H ATOM 721 OH2 TIP3W8829 1.314 9.385 7.173 1.00 0.00 WT1 O ATOM 722 H1 TIP3W8829 1.333 8.706 6.444 1.00 0.00 WT1 H ATOM 723 H2 TIP3W8829 2.056 9.953 6.980 1.00 0.00 WT1 H ATOM 724 OH2 TIP3W8843 7.572 0.420 3.478 1.00 0.00 WT1 O ATOM 725 H1 TIP3W8843 7.636 0.339 2.503 1.00 0.00 WT1 H ATOM 726 H2 TIP3W8843 6.628 0.234 3.530 1.00 0.00 WT1 H ATOM 727 OH2 TIP3W8845 1.133 7.080 5.078 1.00 0.00 WT1 O ATOM 728 H1 TIP3W8845 1.201 7.102 4.137 1.00 0.00 WT1 H ATOM 729 H2 TIP3W8845 0.358 6.549 5.302 1.00 0.00 WT1 H ATOM 730 OH2 TIP3W8865 11.515 22.342 4.827 1.00 0.00 WT1 O ATOM 731 H1 TIP3W8865 10.875 21.911 4.185 1.00 0.00 WT1 H ATOM 732 H2 TIP3W8865 11.205 21.919 5.694 1.00 0.00 WT1 H ATOM 733 OH2 TIP3W8869 5.279 5.755 11.457 1.00 0.00 WT1 O ATOM 734 H1 TIP3W8869 4.504 5.333 10.967 1.00 0.00 WT1 H ATOM 735 H2 TIP3W8869 5.564 4.986 12.019 1.00 0.00 WT1 H ATOM 736 OH2 TIP3W8887 8.890 21.041 16.070 1.00 0.00 WT1 O ATOM 737 H1 TIP3W8887 8.698 21.572 15.300 1.00 0.00 WT1 H ATOM 738 H2 TIP3W8887 9.800 21.340 16.244 1.00 0.00 WT1 H ATOM 739 OH2 TIP3W8895 6.000 11.283 22.324 1.00 0.00 WT1 O ATOM 740 H1 TIP3W8895 5.866 12.057 22.939 1.00 0.00 WT1 H ATOM 741 H2 TIP3W8895 5.863 11.634 21.452 1.00 0.00 WT1 H ATOM 742 OH2 TIP3W8905 7.834 14.408 7.527 1.00 0.00 WT1 O ATOM 743 H1 TIP3W8905 7.105 14.717 6.993 1.00 0.00 WT1 H ATOM 744 H2 TIP3W8905 8.194 13.714 6.926 1.00 0.00 WT1 H ATOM 745 OH2 TIP3W8931 5.667 11.812 19.542 1.00 0.00 WT1 O ATOM 746 H1 TIP3W8931 5.647 12.743 19.497 1.00 0.00 WT1 H ATOM 747 H2 TIP3W8931 5.889 11.629 18.618 1.00 0.00 WT1 H ATOM 748 OH2 TIP3W8932 12.997 18.576 15.207 1.00 0.00 WT1 O ATOM 749 H1 TIP3W8932 12.617 19.193 14.493 1.00 0.00 WT1 H ATOM 750 H2 TIP3W8932 13.582 19.163 15.737 1.00 0.00 WT1 H ATOM 751 OH2 TIP3W8935 0.675 11.574 10.952 1.00 0.00 WT1 O ATOM 752 H1 TIP3W8935 1.597 11.546 10.574 1.00 0.00 WT1 H ATOM 753 H2 TIP3W8935 0.265 12.150 10.339 1.00 0.00 WT1 H ATOM 754 OH2 TIP3W8949 8.782 17.187 2.362 1.00 0.00 WT1 O ATOM 755 H1 TIP3W8949 8.004 16.786 2.797 1.00 0.00 WT1 H ATOM 756 H2 TIP3W8949 9.140 16.422 1.970 1.00 0.00 WT1 H ATOM 757 OH2 TIP3W8956 2.113 6.516 21.893 1.00 0.00 WT1 O ATOM 758 H1 TIP3W8956 2.170 5.576 22.160 1.00 0.00 WT1 H ATOM 759 H2 TIP3W8956 2.446 6.949 22.707 1.00 0.00 WT1 H ATOM 760 OH2 TIP3W8977 2.583 16.123 12.046 1.00 0.00 WT1 O ATOM 761 H1 TIP3W8977 3.491 16.508 12.059 1.00 0.00 WT1 H ATOM 762 H2 TIP3W8977 2.312 16.312 12.887 1.00 0.00 WT1 H ATOM 763 OH2 TIP3W8988 2.246 20.883 4.995 1.00 0.00 WT1 O ATOM 764 H1 TIP3W8988 1.611 20.097 4.885 1.00 0.00 WT1 H ATOM 765 H2 TIP3W8988 3.079 20.473 5.195 1.00 0.00 WT1 H ATOM 766 OH2 TIP3W9082 8.156 17.564 11.520 1.00 0.00 WT1 O ATOM 767 H1 TIP3W9082 8.355 18.345 10.921 1.00 0.00 WT1 H ATOM 768 H2 TIP3W9082 8.334 16.820 10.874 1.00 0.00 WT1 H ATOM 769 OH2 TIP3W9096 2.915 14.197 3.393 1.00 0.00 WT1 O ATOM 770 H1 TIP3W9096 2.155 14.414 3.916 1.00 0.00 WT1 H ATOM 771 H2 TIP3W9096 2.719 13.333 3.011 1.00 0.00 WT1 H ATOM 772 OH2 TIP3W9226 8.578 0.832 6.351 1.00 0.00 WT1 O ATOM 773 H1 TIP3W9226 7.928 0.530 5.693 1.00 0.00 WT1 H ATOM 774 H2 TIP3W9226 8.563 1.801 6.335 1.00 0.00 WT1 H ATOM 775 OH2 TIP3W9241 7.287 10.172 13.815 1.00 0.00 WT1 O ATOM 776 H1 TIP3W9241 6.631 9.473 14.077 1.00 0.00 WT1 H ATOM 777 H2 TIP3W9241 8.119 9.669 13.852 1.00 0.00 WT1 H ATOM 778 OH2 TIP3W9250 3.347 10.487 19.814 1.00 0.00 WT1 O ATOM 779 H1 TIP3W9250 2.792 10.955 19.188 1.00 0.00 WT1 H ATOM 780 H2 TIP3W9250 4.264 10.639 19.456 1.00 0.00 WT1 H END spce.lt000066400000000000000000000037361505070741300404220ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_files# file "spce.lt" # # h1 h2 # \ / # o SPCE { # AtomID MoleculeID AtomType charge X Y Z write("Data Atoms") { $atom:o $mol:w @atom:O -0.8476 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:H 0.4238 0.8164904 0.00000 0.5773590 $atom:h2 $mol:w @atom:H 0.4238 -0.8164904 0.00000 0.5773590 } write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } write("Data Bonds") { $bond:oh1 @bond:OH $atom:o $atom:h1 $bond:oh2 @bond:OH $atom:o $atom:h2 } write("Data Angles") { $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2 } write_once("In Settings") { bond_coeff @bond:OH harmonic 600.0 1.0 angle_coeff @angle:HOH harmonic 75.0 109.47 pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 0.0 # Note: Since we are using RATTLE constraints, the bond and angle strength # parameters ("600.0", "75.0") do not matter. But the equilibrium bond # length ("1.0") and equilibrium angle ("109.47") does matter. LAMMPS # obtains these numbers from the bond_coeff and angle_coeff commands above. } write_once("In Constraints") { group spce type @atom:O @atom:H fix fRattleSPCE spce rattle 0.0001 10 100 b @bond:OH a @angle:HOH # Remember to put this command in your LAMMPS input script: # include system.in.constraints # ...after minimization and after all integration fixes } write_once("In Init") { # -- Default styles (for solo "SPCE" water) -- units real atom_style full # (Hybrid force fields were not necessary but are used for portability.) pair_style hybrid lj/charmm/coul/long 9.0 10.0 bond_style hybrid harmonic angle_style hybrid harmonic kspace_style pppm 0.0001 #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # end of definition of "SPCE" water molecule type system.lt000066400000000000000000000006211505070741300410020ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile/moltemplate_filesimport "spce.lt" wat = new SPCE [260] # Open up the PDB file to count the number of water molecules inside. (Or just # divide the number of atoms by 3). Put that in between the brackets ("[260]") # # The command above does not set the positions of the atoms. # So they will have to be loaded later from a PDB or an XYZ file. # (For example, using "moltemplate.sh -pdb solvate.pdb system.lt") run.in.npt000066400000000000000000000030051505070741300353430ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, or run it using ./README_sh.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # load atom coordinates and topology # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- # Note: The minimization step is not necessary in this example. However # in general, it's always a good idea to minimize the system beforehand. minimize 1.0e-3 1.0e-5 100000 400000 # -- simulation protocol -- timestep 1.0 thermo 100 dump 1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 include "system.in.constraints" # apply constraints (after minimization # and after all integration fixes) run 10000 # Now that the system's temperature has become more equilibrated, # we can increase the timestep: timestep 2.0 run 100000 write_data "system_after_npt.data" run.in.nvt000066400000000000000000000035571505070741300353650ustar00rootroot00000000000000moltemplate-2.22.4/examples/file_conversion_examples/read_PDB_file_examples/waterSPCE_from_PDBfile# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # (Follow the instructions in README_setup.sh, or run it using ./README_sh.) # 2) You must equilibrate the system beforehand using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # (Note: I have not verified that this equilibration protocol works well.) # ------------------------------- Initialization Section -------------------- include "system.in.init" # specify the style of force field used # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier NPT simulation read_data "system_after_npt.data" # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) # ------------------------------- Settings Section -------------------------- include "system.in.settings" # load the force field parameters # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- # Note: If you are reading the data file created by run.in.npt, # then you should not need to minimize the system beforehand. minimize 1.0e-5 1.0e-7 100000 400000 # -- simulation protocol -- timestep 1.0 thermo 100 dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 include "system.in.constraints" # apply constraints (after minimization # and after all integration fixes) run 10000 # Now that the system's temperature has become more equilibrated, # we can increase the timestep: timestep 2.0 run 50000 write_data "system_after_nvt.data" moltemplate-2.22.4/examples/misc_examples/000077500000000000000000000000001505070741300205755ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/explicit_electrons/000077500000000000000000000000001505070741300244745ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/explicit_electrons/README.md000066400000000000000000000002771505070741300257610ustar00rootroot00000000000000This directory contains example(s) of molecules using that use the **EFF** method developed by Andres Jaramillo-Botero and coworkers and described [here](https://doi.org/10.1002/jcc.21637). moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/000077500000000000000000000000001505070741300256725ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/README.md000066400000000000000000000023711505070741300271540ustar00rootroot00000000000000This example using the electron Force Field (eFF) was created by Andres Jaramillo-Botero and distributed with LAMMPS in the "examples/USER/eff/CH4" subdirectory. A paper describing the EFF method can be found [here](https://doi.org/10.1002/jcc.21637). *(The files from that example were converted into moltemplate format using "ltemplify.py" and then edited by hand (to rename the atom types, and replace all of the "pair_coeff ..." commands with "pair_coeff \* \*")* The original README file distributed with that example is very short: *"Methane, valence electron ionization and full molecule tests (spe, dynamics). Note: electron mass set to 1"* ### WARNING Regarding the "run.in.ch4_ionized" file As of 2014-3-12, the "pair_style eff/cut 5000.0 0 0" command located in "orig_files/in.ch4_ionized.dynamics" (as well as the files "moltemplate_files/ch4_ionized.lt" and "system.in.settings", which are both derived from it) causes LAMMPS to hang. Running LAMMPS on Andres' original eFF example has the same behavior. This appears to be an eFF/LAMMPS issue (not a moltemplate issue). The "pair_style eff/cut 100" command works, so try reducing the cutoff (or ask Andres Jaramillo-Botero for help). Please let me know if you solve this issue (jewett.aij -at- g mail) moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/README_run.sh000066400000000000000000000000301505070741300300400ustar00rootroot00000000000000 lmp_mpi -i run.in.ch4 moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/README_setup.sh000066400000000000000000000004761505070741300304120ustar00rootroot00000000000000cd moltemplate_files/ moltemplate.sh -atomstyle electron system_ch4.lt # This will generate 3 files: # "system_ch4.data", "system_ch4.in.init", "system_ch4.in.settings" mv -f system_ch4.data system_ch4.in.init system_ch4.in.settings ../ # optional: delete temporary files rm -rf output_ttree cd ../ moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/000077500000000000000000000000001505070741300313775ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/ch4.lt000066400000000000000000000023321505070741300324160ustar00rootroot00000000000000 CH4 { write_once("Data Masses") { @atom:C 12.01070 @atom:H 1.000794 @atom:e 1.000000 } # id type q spin eradius x y z write("Data Atoms") { $atom:c @atom:C 6.0 0 0.0 0.0 0.0 0.0 $atom:h1 @atom:H 1.0 0 0.0 1.0 1.0 1.0 $atom:h2 @atom:H 1.0 0 0.0 -1.0 -1.0 1.0 $atom:h3 @atom:H 1.0 0 0.0 1.0 -1.0 -1.0 $atom:h4 @atom:H 1.0 0 0.0 -1.0 1.0 -1.0 $atom:esr @atom:e 0.0 -1 0.5 0.0 0.0 0.0 $atom:esR1 @atom:e 0.0 -1 1.0 1.0 1.0 1.0 $atom:esR2 @atom:e 0.0 -1 1.0 -1.0 -1.0 1.0 $atom:esR3 @atom:e 0.0 -1 1.0 1.0 -1.0 -1.0 $atom:esR4 @atom:e 0.0 -1 1.0 -1.0 1.0 -1.0 $atom:eSr @atom:e 0.0 1 0.5 0.0 0.0 0.0 $atom:eSR1 @atom:e 0.0 1 1.0 1.0 1.0 1.0 $atom:eSR2 @atom:e 0.0 1 1.0 -1.0 -1.0 1.0 $atom:eSR2 @atom:e 0.0 1 1.0 1.0 -1.0 -1.0 $atom:eSR3 @atom:e 0.0 1 1.0 -1.0 1.0 -1.0 } # -- styles and force-field parameters -- # (these can be overridden later) write_once("In Init") { atom_style electron units electron pair_style eff/cut 100.0 newton on comm_modify vel yes } write_once("In Settings") { pair_coeff * * } } # end of "CH4" object definition ch4_ionized.lt000066400000000000000000000041441505070741300340630ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files# WARNING: As of 2014-3-12, the "pair_style eff/cut 5000.0 0 0" command # located in "orig_files/in.ch4_ionized.dynamics" (as well as the # files "moltemplate_files/ch4_ionized.lt" (this file) # ...causes LAMMPS to hang. # Running LAMMPS on Andres' original eFF example has the same behavior. # This appears to be an eFF/LAMMPS issue, not a moltemplate issue. # The "pair_style eff/cut 100" command works, so # try reducing the cutoff (or ask Andres Jaramillo-Botero for help). # Please let me know if you solve this issue (jewett.aij -at- g mail ) CH4_ionized { write_once("Data Masses") { @atom:C 12.01070 @atom:H 1.000794 @atom:e 1.000000 } # id type q spin eradius x y z write("Data Atoms") { $atom:c @atom:C 6.000000 0 0.0 0.000000 -0.000000 0.000000 $atom:h1 @atom:H 1.000000 0 0.0 1.247211 1.247211 1.247211 $atom:h2 @atom:H 1.000000 0 0.0 -1.247211 -1.247211 1.247211 $atom:h3 @atom:H 1.000000 0 0.0 1.247211 -1.247211 -1.247211 $atom:h4 @atom:H 1.000000 0 0.0 -1.247211 1.247211 -1.247211 $atom:esr @atom:e 0.000000 -1 0.329128 -0.000000 0.000000 -0.000000 $atom:esR1 @atom:e 0.000000 -1 1.486181 0.979221 0.979221 0.979221 $atom:esR2 @atom:e 0.000000 -1 1.486181 -0.979221 -0.979221 0.979221 $atom:esR3 @atom:e 0.000000 -1 1.486181 0.979221 -0.979221 -0.979221 $atom:esR4 @atom:e 0.000000 -1 1.486181 -0.979221 0.979221 -0.979221 $atom:eSr @atom:e 0.000000 1 0.329128 -0.000000 0.000000 0.000000 $atom:eSR1 @atom:e 0.000000 1 1.486181 -0.979221 -0.979221 0.979221 $atom:eSR2 @atom:e 0.000000 1 1.486181 0.979221 -0.979221 -0.979221 $atom:eSR3 @atom:e 0.000000 1 1.486181 -0.979221 0.979221 -0.979221 } # -- styles and force-field parameters -- # (these can be overridden later) write_once("In Init") { atom_style electron units electron pair_style eff/cut 5000.0 0 0 newton on comm_modify vel yes } write_once("In Settings") { pair_coeff * * } } # end of "CH4_ionized" object definition moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.in000066400000000000000000000022741505070741300340160ustar00rootroot00000000000000 # ----------------- Init Section ----------------- include "system_ch4.in.init" # ----------------- Atom Definition Section ----------------- read_data "system_ch4.data" # ----------------- Settings Section ----------------- include "system_ch4.in.settings" # ----------------- Run Section ----------------- # The lines above define the system you want to simulate. # What you do next is up to you. # Typically a user would minimize and equilibrate # the system using commands similar to the following: # ---- examples ---- # # -- minimize -- # minimize 1.0e-5 1.0e-7 1000 10000 # # -- declare time step for normal MD -- # timestep 1.0 # -- run at constant pressure (Nose-Hoover)-- # fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0 # -- ALTERNATELY, run at constant volume (Nose-Hoover) -- # fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 # -- ALTERNATELY, run at constant volume using Langevin dynamics. -- # -- (This is good for sparse CG polymers in implicit solvent.) -- # fix fxLAN all langevin 300.0 300.0 5000 48279 # fix fxNVE all nve #(<--needed by fix langevin) # -- Now, finally run the simulation -- # run 50000 # ---- (end of examples) ---- moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files/system_ch4.lt000066400000000000000000000011761505070741300340270ustar00rootroot00000000000000 import "ch4.lt" # <-- defines "CH4" # instantiate one or more copies of the "CH4" object: # Instantiate two copies of CH4: molecule1 = new CH4.move(-5.0,0,0) molecule2 = new CH4.move(5.0,0,0) # : : : # alternate example: # instantiate 2*2*2 = 8 copies, separated by 10.0 in each direction: # molecules = new CH4 [2].move(0,0,10) [2].move(0,10,0) [2].move(10,0,0) # molecules[*][*][*].move(-5,-5,-5) # optional "Boundary" (goes in header of generated DATA file) # (-200 200 by default) write_once("Data Boundary") { -500.0 500.0 xlo xhi -500.0 500.0 ylo yhi -500.0 500.0 zlo zhi } system_ch4_ionized.lt000066400000000000000000000013221505070741300354620ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/moltemplate_files import "ch4.lt" # <-- defines "CH4" import "ch4_ionized.lt" # <-- defines "CH4_ionized" # instantiate one or more copies of the "CH4" object: # Instantiate two copies of CH4: molecule1 = new CH4_ionized.move(-5.0,0,0) molecule2 = new CH4_ionized.move(5.0,0,0) # : : : # alternate example: # instantiate 2*2*2 = 8 copies, separated by 10.0 in each direction: # molecules = new CH4 [2].move(0,0,10) [2].move(0,10,0) [2].move(10,0,0) # molecules[*][*][*].move(-5,-5,-5) # optional "Boundary" (goes in header of generated DATA file) # (-200 200 by default) write_once("Data Boundary") { -500.0 500.0 xlo xhi -500.0 500.0 ylo yhi -500.0 500.0 zlo zhi } moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/000077500000000000000000000000001505070741300300145ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/README000066400000000000000000000001601505070741300306710ustar00rootroot00000000000000Methane, valence electron ionization and full molecule tests (spe, min, dynamics). Note: electron mass set to 1 moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4000066400000000000000000000013621505070741300313270ustar00rootroot00000000000000Created by AJB 15 atoms 3 atom types -500.0 500.0 xlo xhi -500.0 500.0 ylo yhi -500.0 500.0 zlo zhi Masses 1 12.01070 # C nuclei mass 2 1.000794 # H nuclei mass 3 1.000000 # electron mass Atoms #id|type|q|spin|eradius|x|y|z| 1 1 6.0 0 0.0 0.0 0.0 0.0 2 2 1.0 0 0.0 1.0 1.0 1.0 3 2 1.0 0 0.0 -1.0 -1.0 1.0 4 2 1.0 0 0.0 1.0 -1.0 -1.0 5 2 1.0 0 0.0 -1.0 1.0 -1.0 6 3 0.0 -1 0.5 0.0 0.0 0.0 7 3 0.0 -1 1.0 1.0 1.0 1.0 8 3 0.0 -1 1.0 -1.0 -1.0 1.0 9 3 0.0 -1 1.0 1.0 -1.0 -1.0 10 3 0.0 -1 1.0 -1.0 1.0 -1.0 11 3 0.0 1 0.5 0.0 0.0 0.0 12 3 0.0 1 1.0 1.0 1.0 1.0 13 3 0.0 1 1.0 -1.0 -1.0 1.0 14 3 0.0 1 1.0 1.0 -1.0 -1.0 15 3 0.0 1 1.0 -1.0 1.0 -1.0 moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/data.ch4_ionized000066400000000000000000000020011505070741300330370ustar00rootroot00000000000000Created by AJB 14 atoms 3 atom types -5000.0 5000.0 xlo xhi -5000.0 5000.0 ylo yhi -5000.0 5000.0 zlo zhi Masses 1 12.01070 # C nuclei mass 2 1.000794 # H nuclei mass 3 1.000000 # electron mass Atoms 1 1 6.000000 0 0.0 0.000000 -0.000000 0.000000 2 2 1.000000 0 0.0 1.247211 1.247211 1.247211 3 2 1.000000 0 0.0 -1.247211 -1.247211 1.247211 4 2 1.000000 0 0.0 1.247211 -1.247211 -1.247211 5 2 1.000000 0 0.0 -1.247211 1.247211 -1.247211 6 3 0.000000 -1 0.329128 -0.000000 0.000000 -0.000000 7 3 0.000000 -1 1.486181 0.979221 0.979221 0.979221 8 3 0.000000 -1 1.486181 -0.979221 -0.979221 0.979221 9 3 0.000000 -1 1.486181 0.979221 -0.979221 -0.979221 10 3 0.000000 -1 1.486181 -0.979221 0.979221 -0.979221 11 3 0.000000 1 0.329128 -0.000000 0.000000 0.000000 12 3 0.000000 1 1.486181 -0.979221 -0.979221 0.979221 13 3 0.000000 1 1.486181 0.979221 -0.979221 -0.979221 14 3 0.000000 1 1.486181 -0.979221 0.979221 -0.979221 moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.dynamics000066400000000000000000000015321505070741300326310ustar00rootroot00000000000000variable sname index ch4 log ${sname}.nve.log units electron newton on boundary f f f atom_style electron read_data data.${sname} pair_style eff/cut 100.0 pair_coeff * * comm_modify vel yes # Minimize min_style cg compute 1 all property/atom spin eradius dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z min_modify line quadratic dmax 0.1 minimize 0 1.0e-6 1000 10000 # Dynamics compute effTemp all temp/eff thermo 1000 thermo_style custom step pe temp press thermo_modify temp effTemp velocity all create 300.0 4928459 dist gaussian rot yes mom yes timestep 0.005 fix 1 all nve/eff # the custom dump includes the radii dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z dump 3 all xyz 1000 ${sname}.nve.xyz run 100000 moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/orig_files/in.ch4.min000066400000000000000000000013601505070741300316040ustar00rootroot00000000000000variable sname index ch4 log ${sname}.nve.log units electron newton on boundary f f f atom_style electron read_data data.${sname} pair_style eff/cut 100.0 pair_coeff * * comm_modify vel yes compute effTemp all temp/eff compute energies all pair eff/cut variable eke equal c_energies[1] variable epauli equal c_energies[2] variable ecoul equal c_energies[3] variable erres equal c_energies[4] thermo 1 thermo_style custom step etotal pe ke v_eke v_epauli v_ecoul v_erres min_style cg compute 1 all property/atom spin eradius erforce dump 2 all custom 10 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] minimize 0 1e-6 2000 4000 in.ch4_ionized.dynamics000066400000000000000000000014301505070741300342700ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/orig_filesvariable sname index ch4_ionized log ${sname}.nvt.log units electron newton on boundary f f f atom_style electron read_data data.${sname} pair_style eff/cut 5000.0 0 0 pair_coeff * * comm_modify vel yes # minimize min_style cg min_modify line quadratic minimize 0 1.0e-6 10000 100000 # dynamics compute effTemp all temp/eff thermo 100 thermo_style custom step etotal pe ke temp press thermo_modify temp effTemp # equilibrate timestep 0.001 fix 1 all nvt/eff temp 300.0 300.0 0.1 # the custom dump includes the radii compute 1 all property/atom spin eradius dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] dump 2 all xyz 100 ${sname}.nvt.xyz run 1000000 fix 2 all nve/eff run 1000000 moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4000066400000000000000000000020041505070741300274770ustar00rootroot00000000000000# PREREQUISITES: # system_ch4.data, system_ch4.in.init, system.in.settings # Generate these files using: # cd moltemplate_files/ # moltemplate.sh -atomstyle electron system_ch4.lt variable sname index ch4 log ${sname}.nve.log boundary f f f include system_${sname}.in.init read_data system_${sname}.data include system_${sname}.in.settings # Minimize min_style cg compute 1 all property/atom spin eradius dump 1 all custom 1 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z min_modify line quadratic dmax 0.1 minimize 0 1.0e-6 1000 10000 # Dynamics compute effTemp all temp/eff thermo 1000 thermo_style custom step pe temp press thermo_modify temp effTemp velocity all create 300.0 4928459 dist gaussian rot yes mom yes timestep 0.005 fix 1 all nve/eff # the custom dump includes the radii dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q c_1[1] c_1[2] x y z dump 3 all xyz 1000 ${sname}.nve.xyz run 100000 moltemplate-2.22.4/examples/misc_examples/explicit_electrons/eff_CH4/run.in.ch4_ionized000066400000000000000000000031471505070741300312310ustar00rootroot00000000000000# PREREQUISITES: # system_ch4_ionized.data, system_ch4_ionized.in.init, system.in.settings # Generate these files using: # cd moltemplate_files/ # moltemplate.sh -atomstyle electron system_ch4_ionized.lt # WARNING: As of 2014-3-12, the "pair_style eff/cut 5000.0 0 0" command # located in "orig_files/in.ch4_ionized.dynamics" (as well as the # files "moltemplate_files/ch4_ionized.lt" and "system.in.settings", # which are both derived from it) causes LAMMPS to hang. # Running LAMMPS on Andres' original eFF example has the same behavior. # This appears to be an eFF/LAMMPS issue, not a moltemplate issue. # The "pair_style eff/cut 100" command works, so # try reducing the cutoff (or ask Andres Jaramillo-Botero for help). # Please let me know if you solve this issue (jewett.aij -at- g mail ) variable sname index ch4 log ${sname}.nve.log boundary f f f include system_${sname}.in.init read_data system_${sname}.data include system_${sname}.in.settings # Minimize min_style cg min_modify line quadratic minimize 0 1.0e-6 10000 100000 # Dynamics compute effTemp all temp/eff thermo 100 thermo_style custom step etotal pe ke temp press thermo_modify temp effTemp # Equilibrate timestep 0.001 fix 1 all nvt/eff temp 300.0 300.0 0.1 # the custom dump includes the radii compute 1 all property/atom spin eradius dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z c_1[1] c_1[2] dump 2 all xyz 100 ${sname}.nvt.xyz run 1000000 fix 2 all nve/eff run 1000000 moltemplate-2.22.4/examples/misc_examples/menger_sponge/000077500000000000000000000000001505070741300234255ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/menger_sponge/README.md000066400000000000000000000034451505070741300247120ustar00rootroot00000000000000Menger sponge (aluminum) example ================================ Moltemplate is useful for building larger molecular structures from smaller pieces. The purpose of this example is to show how to build large (many-level) heirarchical objects (a Menger sponge) using moltemplate. A Menger sponge is a fractal composed of subunits that resemble a Rubik's-cubes with a hollow interior. The smallest cube subunits consist of 4 atoms of Aluminum (arranged in a cubic FCC unit-cell for bulk Aluminum). ### Images ### Video A short simulation demonstrates that the resulting construct is not stable. https://www.youtube.com/watch?v=DfuMBN0OwKc ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files. 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) ### Requirements This example requires the "Al99.eam.alloy" file. (It was not included in this directory because if its large size.) As of 2012-11, I was able to obtain it [here](http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy). Copy it to the directory containing this README file. moltemplate-2.22.4/examples/misc_examples/menger_sponge/README_run.sh000077500000000000000000000013211505070741300256020ustar00rootroot00000000000000# --- Running LAMMPS --- # # -- Prerequisites: -- # The "run.in" input script depends on the following files which # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in # simulate the system at constant pressure # Note: The name of your lammps binary (eg "lmp_mpi") may vary. # If you have compiled the MPI version of lammps, you can run lammps in parallel # mpirun -np 4 lmp_mpi -i run.in # (assuming you have 4 processors available) moltemplate-2.22.4/examples/misc_examples/menger_sponge/README_setup.sh000077500000000000000000000015521505070741300261440ustar00rootroot00000000000000# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh -atomstyle full system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # We will also need the "Al99.eam.alloy" file: #cp -f Al99.eam.alloy ../ # This file was downloaded from: # http://www.ctcms.nist.gov/~cbecker/Download/Al-YM/Al99.eam.alloy # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ moltemplate-2.22.4/examples/misc_examples/menger_sponge/README_visualize.txt000066400000000000000000000054001505070741300272150ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes it is useful to shift the location of the periodic boundary box and its contents: pbc wrap -compound res -all -shiftcenterrel {0.5 0.5 0.5} pbc box -shiftcenterrel {0.5 0.5 0.5} Distances are measured in units of box-length fractions, not Angstroms. (If you want to focus the box on a system of atoms which are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com) 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/misc_examples/menger_sponge/images/000077500000000000000000000000001505070741300246725ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/menger_sponge/images/AlCell_LR.jpg000066400000000000000000000044741505070741300271360ustar00rootroot00000000000000JFIFHHC       C OP /:ַksm4T>JƌÀ=;^ܛL?++-52kv.Qtr2.c5{ŚZ>}"@OõF3yǙK]!(%ď ? @ɢrk\Ru4 ^WD^ڝFwTbOK*nbQ o{|ΌU?L2&R;456VAN_hnt}#[ޖkҶQ;aƙ#g& 1A!2@CQ"BRa?v+ ŏը2fWJkK;Z܍ybyn,^=93Z(:; !1Aa"Q#$%23@cCTq?v3Q^+M\f^1;)S@Wv ZW}SGb٦PRC#g-I;Gk>)n\صɕq;&gF+o >Ãm5lZqȏT`'^ VZn!_=Ɲa}8sբR͓8|{F5mq$ 31N[Y+-Wr֕W52-ܣ")Vm? I$I$I5$^IG$I"$UdI$I$O& !1a@AQq?._$It/(i>2PAz!7 |2} ͨ$&jUD0&!1Aa Qq@?,Nj^T4#j҇!,*P 1 a"J ovQgWb~iLi %%Rf #RW'p%o:$ y^\L]N~>鳠xU] #8fk6=mbVRٖPurD$wC( YM Tbؼu"!1QA aq@?f6ӧn(Nz dd6W A=z%-L@R(^{2U0,pn4oF F!qxA;q˜0'(?Q㿼rLNv N^XrhAC4^JNL]'=~}#g5u(|x#Gi769VWʘqaP?]JӸ=@N/0G΢ǧ~Q+l3ӭc"ȥǀ׆pl^_lN0;'& h= +moltemplate-2.22.4/examples/misc_examples/menger_sponge/images/README.txt000066400000000000000000000010461505070741300263710ustar00rootroot00000000000000This is not a simulation of a single menger sponge. Instead it is a simulation of a periodic lattice of Menger sponges. (See "../moltemplate_files/system.lt" for details.) To demonstrate this, several of the images in this directory show the system after it has been replicated (twice) in the x,y,z directions. Please note that the system is actually 8 times smaller than it appears in these images. (Note: In VMD you can visualize the system this way by selecting the "Graphics"->"Representations" menu option and clicking on the "Periodic" tab.) moltemplate-2.22.4/examples/misc_examples/menger_sponge/images/lvl1_LR.jpg000066400000000000000000000050771505070741300266600ustar00rootroot00000000000000JFIFHHC       C fd TKI"G GK' ~ =OS8N#]ȓ̳X)&D@5=; i4%M,hA}l+Gَi4%Hgp;BV # @!#$'GG?PpcD 1KX'V.,]w٪YNYF(q@?qd޿Ah3p?)p?)1 !1"A Qaq#@BRb2C?h8<qAtf$\mI <_SZGQ."-czk#P#oAP ZL/)(6\HoN8Tբ1!ܵ? 1j_5]3OQ#q@F>)bECZեʣ yϩ_WF{,۹{ Fn-Q>sV[| cT1aK3{±}6?!D&k]qɯу7O[$Հ4Nj*$X;Rʦ&gͫxvw%Ӓ{ SI='#( LשdYE2Nd.9#ޖHHx+FY#~5=Oq/ny])1UWf!=Zl-{P 9 ٷP֦I%!1AQa q@?!&!`8ӝX8~j|>C<Q $fʭ)jDjHcum X(%ЄP! gD#Oj7C©׺?4-M5:B>ގOIi!w0\9 hNp! 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(Each smaller cube is a similar structure containing an array of 3x3x3 even smaller cubes...) 2) You can define each cube as a list of 20 smaller cubes corresponding to the cubes that would have remained after deleting the 7 interior cubes. Method 1 is a little bit simpler, but method 2 is much more efficient because it never has to create sub-cubes which will be deleted later. This example uses method 1. If you are running out of memory, or if moltemplate is taking too long use method2. It is located in the "memory_efficient_but_ugly_version/" subdirectory. moltemplate-2.22.4/examples/misc_examples/menger_sponge/moltemplate_files/al_cell.lt000066400000000000000000000033051505070741300310670ustar00rootroot00000000000000# "AlCell" defines the 4-atom FCC unit cell # of Aluminum (with a 4.05 angstrom spacing) AlCell { # AtomID MolID(IGNORE!) AtomType Charge X Y Z write("Data Atoms") { $atom:AlC $mol:... @atom:Al 0.0 0.000 0.000 0.000 $atom:AlX $mol:... @atom:Al 0.0 0.000 2.025 2.025 $atom:AlY $mol:... @atom:Al 0.0 2.025 0.000 2.025 $atom:AlZ $mol:... @atom:Al 0.0 2.025 2.025 0.000 } write_once("In Init") { units metal atom_style full # <- Requires each atom has a MolID and Charge. # This is not necessary. (Why use "full"? # The "full" atom style is useful if you want to # mix the aluminum with other molecules later. # Otherwise, just use "atom_style atomic", and # and remove the 2nd and 4th columns above.) pair_style eam/alloy } write_once("In Settings") { pair_coeff * * Al99.eam.alloy Al } write_once("Data Masses") { @atom:Al 27.0 } } # AlCell # Here is an alternate way to define AlCell # using "scale(4.05)" to select the lattice spacing: # #FccCell { # write("Data Atoms") { # $atom:AlC $mol:... @atom:Al 0.0 0.0 0.0 0.0 # $atom:AlX $mol:... @atom:Al 0.0 0.0 0.5 0.5 # $atom:AlY $mol:... @atom:Al 0.0 0.5 0.0 0.5 # $atom:AyZ $mol:... @atom:Al 0.0 0.5 0.5 0.0 # } # write_once("Data Masses") { # @atom:Al 27.0 # } # write_once("In Init") { # units metal # atom_style full # pair_style eam/alloy # } # write_once("In Settings") { # pair_coeff * * Al99.eam.alloy Al # } #} # #AlCell = FccCell.scale(4.05) # memory_efficient_but_ugly_version/000077500000000000000000000000001505070741300360565ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/menger_sponge/moltemplate_filesREADME.txt000066400000000000000000000015741505070741300375630ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_versionA Menger cube is a fractal composed of subunits that resemble a Rubik's-cubes with a hollow interior: _________ / /| ######### | # ## ## # | ######### | ### ### | # # # # | ### ### | ######### | # ## ## #/ ######### There are several ways to build them in moltemplate: 1) You can define each cube as a 3x3x3 array of smaller cubes, and then delete the 7 interior cubes using the "delete" command. (Each smaller cube is a similar structure containing an array of 3x3x3 even smaller cubes...) 2) You can define each cube as a list of 20 smaller cubes corresponding to the cubes that would have remained after deleting the 7 interior cubes. Method 1 is a little bit simpler, but method 2 is much more efficient because it never has to create sub-cubes which will be deleted later. This example uses method 2. al_cell.lt000066400000000000000000000033051505070741300400130ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version# "AlCell" defines the 4-atom FCC unit cell # of Aluminum (with a 4.05 angstrom spacing) AlCell { # AtomID MolID(IGNORE!) AtomType Charge X Y Z write("Data Atoms") { $atom:AlC $mol:... @atom:Al 0.0 0.000 0.000 0.000 $atom:AlX $mol:... @atom:Al 0.0 0.000 2.025 2.025 $atom:AlY $mol:... @atom:Al 0.0 2.025 0.000 2.025 $atom:AlZ $mol:... @atom:Al 0.0 2.025 2.025 0.000 } write_once("In Init") { units metal atom_style full # <- Requires each atom has a MolID and Charge. # This is not necessary. (Why use "full"? # The "full" atom style is useful if you want to # mix the aluminum with other molecules later. # Otherwise, just use "atom_style atomic", and # and remove the 2nd and 4th columns above.) pair_style eam/alloy } write_once("In Settings") { pair_coeff * * Al99.eam.alloy Al } write_once("Data Masses") { @atom:Al 27.0 } } # AlCell # Here is an alternate way to define AlCell # using "scale(4.05)" to select the lattice spacing: # #FccCell { # write("Data Atoms") { # $atom:AlC $mol:... @atom:Al 0.0 0.0 0.0 0.0 # $atom:AlX $mol:... @atom:Al 0.0 0.0 0.5 0.5 # $atom:AlY $mol:... @atom:Al 0.0 0.5 0.0 0.5 # $atom:AyZ $mol:... @atom:Al 0.0 0.5 0.5 0.0 # } # write_once("Data Masses") { # @atom:Al 27.0 # } # write_once("In Init") { # units metal # atom_style full # pair_style eam/alloy # } # write_once("In Settings") { # pair_coeff * * Al99.eam.alloy Al # } #} # #AlCell = FccCell.scale(4.05) # menger_cubes.lt000066400000000000000000000051001505070741300410510ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_versionimport "al_cell.lt" # <- defines the 4-atom "AlCell" FCC Aluminum unit cell MengerCubeLvl1 { # Again, a Menger-cube is constructed of 20 smaller cube-shaped objects. # Here, the small cube-shaped objects are "AlCells" (defined in "al_cell.lt"). # I could list out the positions of all 20 AlCells, (and this would be clearer # for the reader). However instead I built it from a combination of # two-dimensional and three-dimensional arrays of AlCells (explained below). # The next command creates 12 AlCells (2x2x3) at: # (0.0, 0.0, 0.0), (0.0, 0.0, 4.05), (0.0, 0.0, 8.1) # (0.0, 8.1, 0.0), (0.0, 8.1, 4.05), (0.0, 8.1, 8.1) # (8.1, 8.1, 0.0), (8.1, 8.1, 4.05), (8.1, 8.1, 8.1) cells_z = new AlCell [2].move(8.10, 0.00, 0.00) [2].move(0.00, 8.10, 0.00) [3].move(0.00, 0.00, 4.05) # The next command creates 4 AlCells at: (0, 4.05, 0.0), (8.1, 4.05, 0.0), # (0, 4.05, 8.1), (8.1, 4.05, 8.1) cells_xz= new AlCell.move(0.00, 4.05, 0.00) [2].move(8.10, 0.0, 0.0 ) [2].move(0.0, 0.0, 8.10) # The next command creates 4 AlCells at: (4.05, 0, 0.0), (4.05, 8.1, 0.0), # (4.05, 0, 8.1), (4.05, 8.1, 8.1) cells_yz = new AlCell.move(4.05, 0.00, 0.00) [2].move(0.0, 8.10, 0.0 ) [2].move(0.0, 0.0, 8.10) } MengerCubeLvl2 { # Identical arrangement to MengerCube1 (with 3x larger length scales) cells_z = new MengerCubeLvl1 [2].move(24.3, 0.00, 0.00) [2].move(0.00, 24.3, 0.00) [3].move(0.00, 0.00, 12.15) cells_xz = new MengerCubeLvl1.move(0.0,12.15,0.0) [2].move(24.3, 0.0, 0.0 ) [2].move(0.0, 0.0, 24.3) cells_yz = new MengerCubeLvl1.move(12.15,0.0,0.0) [2].move(0.0, 24.3, 0.0 ) [2].move(0.0, 0.0, 24.3) } MengerCubeLvl3 { # Identical arrangement to MengerCube2 (with 3x larger length scales) cells_z = new MengerCubeLvl2 [2].move(72.9, 0.00, 0.00) [2].move(0.00, 72.9, 0.00) [3].move(0.00, 0.00, 36.45) cells_xz = new MengerCubeLvl2.move(0.0,36.45,0.0) [2].move(72.9, 0.0, 0.0 ) [2].move(0.0, 0.0, 72.9) cells_yz = new MengerCubeLvl2.move(36.45,0.0,0.0) [2].move(0.0, 72.9, 0.0 ) [2].move(0.0, 0.0, 72.9) } system.lt000066400000000000000000000013561505070741300377500ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/menger_sponge/moltemplate_files/memory_efficient_but_ugly_version# Periodic boundary conditions: write_once("Data Boundary") { 0.0 218.7 xlo xhi 0.0 218.7 ylo yhi 0.0 218.7 zlo zhi } import "menger_cubes.lt" cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000) cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000) cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000) cube_at_001 = new MengerCubeLvl3.move(0.0000, 0.0000, 109.35) ################################################################ # The next command is not necessary. Commenting out: # # create_var { $mol } # <-This forces all of the Al atoms in the crystal # # to share the same molecule ID number. # # (Molecule ID numbers are not necessary.) moltemplate-2.22.4/examples/misc_examples/menger_sponge/moltemplate_files/menger_cubes.lt000066400000000000000000000021011505070741300321230ustar00rootroot00000000000000import "al_cell.lt" # <- defines the 4-atom "AlCell" FCC Aluminum unit cell # This approach uses the "delete" command. # It works and it is elegant, but because the majority of atoms will be # deleted, (and because memory is allocated for all atoms, including # deleted atoms) this approach is not very memory efficient. MengerCubeLvl1 { cells = new AlCell [3].move(0.00, 0.00, 4.05) [3].move(0.00, 4.05, 0.00) [3].move(4.05, 0.00, 0.00) delete cells[*][1][1] delete cells[1][*][1] delete cells[1][1][*] } MengerCubeLvl2 { cells = new MengerCubeLvl1 [3].move(0.00, 0.00, 12.15) [3].move(0.00, 12.15, 0.00) [3].move(12.15, 0.00, 0.00) delete cells[*][1][1] delete cells[1][*][1] delete cells[1][1][*] } MengerCubeLvl3 { cells = new MengerCubeLvl2 [3].move(0.00, 0.00, 36.45) [3].move(0.00, 36.45, 0.00) [3].move(36.45, 0.00, 0.00) delete cells[*][1][1] delete cells[1][*][1] delete cells[1][1][*] } moltemplate-2.22.4/examples/misc_examples/menger_sponge/moltemplate_files/system.lt000066400000000000000000000013601505070741300310170ustar00rootroot00000000000000# Periodic boundary conditions: write_once("Data Boundary") { 0.0 218.7 xlo xhi 0.0 218.7 ylo yhi 0.0 218.7 zlo zhi } import "menger_cubes.lt" cube_at_000 = new MengerCubeLvl3.move(0.0000, 0.0000, 0.0000) cube_at_100 = new MengerCubeLvl3.move(109.35, 0.0000, 0.0000) cube_at_010 = new MengerCubeLvl3.move(0.0000, 109.35, 0.0000) cube_at_001 = new MengerCubeLvl3.move(0.0000, 0.0000, 109.35) ################################################################ # The next command is not necessary. Commenting out: # # create_var { $mol } # <-This forces all of the Al atoms in the crystal # # to share the same molecule ID number. # # (Molecule ID numbers are not necessary.) # moltemplate-2.22.4/examples/misc_examples/menger_sponge/run.in000066400000000000000000000017361505070741300245700ustar00rootroot00000000000000# ------------------------------- Initialization Section -------------------- include system.in.init # ------------------------------- Atom Definition Section ------------------- read_data system.data # ------------------------------- Settings Section -------------------------- include system.in.settings # ------------------------------- Run Section ------------------------------- # # Some of the run-settings below were stolen from: # # http://icme.hpc.msstate.edu/mediawiki/index.php/Uniaxial_Compression # EQUILIBRATION reset_timestep 0 timestep 0.001 velocity all create 300 12345 mom yes rot no fix 1 all npt temp 300 300 1 iso 0 0 1 drag 1 # Output files thermo 100 thermo_style custom step ke pe press dump dCoords all custom 100 traj.lammpstrj id type x y z ix iy iz run 20000 # Run for at least 10 picosecond (assuming 1 fs timestep) run 10000 ###################################### # SIMULATION DONE print "All done" moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/000077500000000000000000000000001505070741300242065ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/README.md000066400000000000000000000044551505070741300254750ustar00rootroot00000000000000Macroscopic example =========================== This is a simulation of the collapse of a stack of spherical particles arranged into a pyramid shape. An initial (small) disturbance in the shape of the pyramids leads to their eventaul collapse in an avalanche. ### Images ### Video https://www.youtube.com/watch?v=Nvk6fEFkRc0 ### Instructions More detailed instructions on how to build LAMMPS input files and run a short simulation are provided in other README files: 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) ### Details The particles experience a downward force similar to gravity. They roll down the pyramids and bounce off the "ground". The bouncing is due to a repulsive external force which is placed there using LAMMPS "fix wall/lj126" feature. (See the [run.in](run.in) file.) To aid in visualization, an immobile hexagonal array of particles is also placed on the bottom surface as scenery. (Those particles does not exert any force on the moving particles.) In this example, the cannon balls are initially slightly too far apart from each other. (The system is not in a local energy minimum.) As the simulation proceeds, they will begin to move slightly. The resulting movement of the balls propogates through the pyramids, eventually causing an avalanche approximately 5000 timesteps later. (If I had minimized the system first, or added frictional damping, the pyramids would not collapse.) LAMMPS can be used to run [realistic simulations of granular flow](https://docs.lammps.org/Howto_granular.html), however this simulation does not take advantage of this capability. This simulation contains only simple point-like Lennard-Jones particles. There is no friction in this simulation. *(The particle heights should eventually approach the Boltzmann distribution for some temperature which is consistent with the initial gravitational energy of the system.)* moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/README_VMD_graphene.txt000066400000000000000000000027231505070741300302670ustar00rootroot00000000000000 ------- A note on building the graphene sheet in VMD: ------ Probably you can ignore these instructions. These instructions are not necessary for this example to run. This example contains several pyramid shaped objects resting on a surface made of graphene. The instructions in this file explain how to build the graphene (representing the "ground") using VMD instead of with moltemplate. Why do this? VMD can create graphene sheets with bonds connecting neighboring carbon atoms, (which looks more pretty). However, as of 2013-4-29, moltemplate currently can not generate these bonds. It does not matter physically in this case, because the graphene sheet used here does not move. It is only used as scenery, to graphically represent the ground surface. Select "Extensions"->"Modeling"->"Carbon Nanotube Builder" Build a graphene sheet of size 39.8 x 39.8 (units: nm) 400.3358398 399.876008 (try to use a size compatible with the periodic boundaries) Select "Extensions"->"Tk Console", and type display backgroundgradient on Note: If you want to do this, before you run moltemplate, you may want to delete the sections of the "system.lt" file (located in "moltemplate_files") which define the graphene wall. Instead create the graphene data file in VMD. You will have to manually merge the data file for graphene with the data file for the pyramids created by moltemplate, (taking care to avoid overlapping atom-id numbers). moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/README_run.sh000077500000000000000000000013271505070741300263710ustar00rootroot00000000000000# --- Running LAMMPS --- # # -- Prerequisites: -- # The "run.in" input script depends on the following files which # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in # simulate the effects of gravity on your system # Note: The name of your lammps binary (eg "lmp_mpi") may vary. # If you have compiled the MPI version of lammps, you can run lammps in parallel # mpirun -np 4 lmp_mpi -i run.in # (assuming you have 4 processors available) moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/README_setup.sh000077500000000000000000000012431505070741300267220ustar00rootroot00000000000000# Use these commands to generate the LAMMPS input script and data file # (and other auxilliary files): # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # This will generate various files with names ending in *.in* and *.data. # These files are the input files directly read by LAMMPS. Move them to # the parent directory (or wherever you plan to run the simulation). mv -f system.in* system.data ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ cd ../ moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/README_visualize.txt000066400000000000000000000046431505070741300300060ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- To shift the box by a fraction in the x direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {-0.50 -0.52 0.0 } pbc box -shiftcenterrel {-0.50 -0.52 0.0 } # Alternately if you have a solute whose atoms are all of type 1, # then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/images/000077500000000000000000000000001505070741300254535ustar00rootroot00000000000000pyramids_vs_gravity_t=04800steps_LR.jpg000066400000000000000000002540361505070741300347050ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/imagesJFIFHHC     C   f gX``"2 f0d0 &2`& HPd`.`0`@ @ =@(`P0@ @ f 2` LF@22@   ` P`P  VP e``E Z22d+H`$d@Hd. ¬)@=ͼR*2  (H>Jˍ{u R|G?y~A_((@ S|޿.W>oIغ{k?F@Yd]Sg.GzdǸ_"~ A20翊18v\Fz_)0I=^?7}=>w@0 ^/]U{^g|]'_)/6iqDs ߳o~ψ1x/}Zf2i҃a]l_Nw_BdԊI=9]~ldPo9oW:ϫZzx]`_G5=3c.5='G;|ގ`HPzU'FNy>'iߞ82RktlU7KS1s5=@ su+2 `)Gް:>%>#YےvF+-~u??mMcsYfve5ȯQSU1Y&L=n]yg4}J?7>kY|~}\:{{)tmd`y{tTf͟d=I~}lTvůt̬fk|Cԛ^jFNu3y3bL%~0G P(~俓6׮]C }7lεL:e6Kv皙D5<7SEd.w#jLR:|/o o%xUjEn/޻H43#6|M6XԬΙJ};P F b>]|\jwL0kɃt} `zԕfRET]sLdkl5ǭSC?vLjk%_\sZS|p1`b>7 jtƽaG':lj\i1Z; k1Sn1Ɖk=6N^MoWz=OG?@b{k6D}-4?Vu)۞4]=\u{+yu#5Rw=Lד.SbMћ3z~[r.ګ16."i=͇5fͲUdU+ߣlmLm|nFn2Sb=sVH֞bvo/w>=]w_G8g6&ez5'ћmkvTSߜg Ɋ/=|+ll5V.Tb^nLM==y{zP疹˛6qycƠtOǥPVla=<?_Q5|mxt徧z9s6%YcU:DϠvx2inUg`NvJUmmER#Ud0SjdG?NϥWr }/K[ƺRQ6|uSӎu%o7:r~zgǷ>\kuZsu5&YgUzLwQ, ._'DCԲͪԸͨԸͫԲ̓ROay<$ԪU#=:f5[dY\FTҾ_.=;7mVk.]h|O9xnW\͢f՟;5&YeP˷§yyƹ͋9nyqM *XJ3٘JznrqfgjZo>/lOƾe<~?IstXzL]_L?Ll9po.;sy6mgMK͏y9jflsԘٛծ-IQ,R55Iͣl%>6Lk9n<|=89ߝ}aS6Qsq>/G?zw_?Ӷ9O)֭J娻5$שvQq@ԮԽ<R45fͬM{/hzf67gKoG΋Wصzε%eYD'8TfW/\Wo9,bi]dmNTjUnXE5 RJD@9W٢u<"i jXn&^g>ӎٴe6&u3z;^[+%KR65ە; ȍRY rMY#TSEYbG)grЉX~Ʀe4}ndx΃DMM]w/7%>yJSty=mʫső.J#} ʗԵ:[gκZݛJTBjw&ٳskGP4j~~_Q !Ae5f6R͠n}^jVm;1ny]iJ})|uemdY|l'bsw_cI9٢\kll=fbȖzL]9u* Sn=Tvs^ss]c[|u5UiRjm⧤m/xߞo`V[cfnpAIl]q^,?ű͍gi{OZ]HG?snZ%Ū({fiflz.g~~MDcܨ隮Tg=3O5]3kZ^]-"jw~1܍gwéὑY9eBn,a,8oa_6sz+e5gJ˓yD7^׎%u9O:^i:gx6㖤sUΊJzQ=bsڞ{c޾\|Zb<$f7wZdjg#VuYI5۝ϟ{l{)ƪzg2rWyWYd+Mg=4]3SY:./ߝ--AԁW_9跋g.竞wSVnQLtʹW&Ֆ/)ߟ3b=hW36oAY=-ȕE?lmrͳűŢ뚾Ic*^RTH5vA1zg=[ֺSQvLtL$˼g; nVnw~&OmNW8O>{;7YYmlIͶƭؚd=O5㞥cvX>܃tm]>o=\쮻Ͻ+Br6jRPtL8SR% z9tLOkgwGHDt1R/lssѺ]?婙磟YJ𕺾S̰wŇs}LZ^'\7.u7I?]t~SW3zz/7[L:?N뚭旤\ޓ&2zƺ:өDXMr>oT?oEfwreU3z":N;%OŰƮ9YWuV*YlQʁTA@CVP=$VZ| 1jZ^N"`zOov8% $>^[Z]EqEsa*wGbgv[IPLwFvIhުUZ/FZW2sqL$!^/ eN^DѬ{ 5^{7T>]LLu inpJ(\RêݽZ}\}CeOU^}Lfݠ$p`x{4Us9YM[_CEM*%qLWxɜkVĥEV؟ R UkeԇtWRoR>it?:B[l^=ȏ1lK 6$<(Lԯ6Z$:K->2i.;Y5e P ZTeYv8[mVs\> Ik-bۖ<5f{e޵{u. 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v{|Y8[5;@{Ђ=b58߰Ě_z#xsѩQN) Hׄɶ:1bQ%#V:/i}C ?X  4fs\pU5'N&@CsƾiB<=xGy 3'' ^m}XD˧YOUm~<l}cX+0\ Qs~ j5n !K]9ߓ2S@n/Xc+f]Qnj`ັ,[Υ5ZԆ1#UaT!P/0n_WÐ>: yS1uMq_nFJ=b4oy\ѣ'O hUeTq&s}3a0p?|7b{w錟E?B}@O5h_5hn~2uv/.&gP|կX)`v.8yܫX'[ދ[ \_x![ǰ+E8!DJg.6l"/Ӓ)L,M6/xC%~\?1R(DL X4"de-L<: y59ם뒚<"cf\v-C~2aa; 0@<S2O8' }9LCcua\2YMa0Z<${=W1t~\\D69] Taz+^ >)lλ[p9G[otY_3\F=-ׯ߬6}/ !F!&/2O:] xsGec? 0:>ϼ]w^_" << Q~S9eͯnhUB=$>S N ı]=/k FҦaɯD.Ka <ܲ?C@' S#c@y!NB"viLHnT)^:i0:0 .BiяΐoC!@xf's~Ӡʽ p0*ݽ>F:PڟxgBj)퉜Ļ.Sl?!/YpbÑ*}C"{ؼ<Dߜ+jdN(5(B4мcuX60] :ɥ|l<(鸝QC5UJt2/vcݖ|B*p04AbxAH~p81{u`ֿ)ØAc`~ e1!|c0ǎS˧/c=<"H3MFU7_f_W584 =<޵ Ks+59 zpg,3~>"5M 0O>/ǜpɀpL? 3J9mj.k*"|}\cl]0Ƿ Eͨ9ϩRRè TRoB6" !B9<@)lQ?.lk7\{c{yS$% ȿx e)y'w[)VOGԜC=&[-鏞~ln}d򷍮%Ń`^:(~p/1-m;WdtoF%T:8>zπ6+ moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/images/rightarrow.svg000066400000000000000000000036041505070741300303670ustar00rootroot00000000000000 image/svg+xml moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/000077500000000000000000000000001505070741300277135ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/README.sh000077500000000000000000000013541505070741300312120ustar00rootroot00000000000000# This directory contains moltemplate files for the "Pyramids of Giza" example. # (Note: the ground lattice work that appears in some images was not generated # by moltemplate. Moltemplate can not currently create bonded periodic # structures as of 2013-4-04. Those were generated by topotools.) # # To run moltemplate, use: moltemplate.sh system.lt # This will generate:system.data, system.in, system.in.init, system.in.settings # # The output_ttree/ directory will contain files like "Data Atoms", "Data Bonds" # which contain the corresponding structures of the system.data file. # (This might make it slightly easier to combine them with atom data and # bond data generated by other programs, such as topotools, for example.) moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene.lt000066400000000000000000000041541505070741300320510ustar00rootroot00000000000000# This file contains a unit cell for building graphene and nanotubes # # # The 4AtomRectCellXY "molecule" defined below is a reactangular unit cell # for hexagonal tesselations in 2-dimensions. (See "graphene_unit_cell.jpg") # Surfaces constructed with this unit cell can be flat or curved into tubes. # The distance between nearest-neighbor carbon atoms (ie the length of a # carbon-carbon bond) is equal to "d" which I set to 1.42 Angstroms. # # d = length of each hexagon's side = 1.42 Angstroms # L = length of each hexagon = 2*d = 2.84 Angstroms # W = width of each hexagon = 2*d*sqrt(3)/2 = 2.4595121467478056 Angstroms # 2w = width of hexagon rows = 3*l = 4.26 Angstroms # # Consequently, the Lattice-cell vectors for singe-layer graphene are: # (2.4595121467478, 0, 0) (aligned with X axis) # (0, 4.26, 0) (aligned with Y axis) # So, to build a sheet of graphite, you could use: # sheet = new Graphene/4AtomRectCellXY [10].move(2.4595121467478, 0, 0) # [10].move(0, 4.26, 0) Graphene { 4AtomRectCellXY { # atomID molID atomType charge x y z write("Data Atoms") { $atom:C11 $mol:... @atom:../C 0.0 0.61487803668695 0.71 0.0 $atom:C21 $mol:... @atom:../C 0.0 1.84463411006085 1.42 0.0 $atom:C12 $mol:... @atom:../C 0.0 0.61487803668695 3.55 0.0 $atom:C22 $mol:... @atom:../C 0.0 1.84463411006085 2.84 0.0 } } # Now define properties of the Carbon graphene atom write_once("In Init") { pair_style hybrid lj/cut 9.0 } write_once("Data Masses") { @atom:C 12.0 } write_once("In Settings") { # i j epsilon sigma pair_coeff @atom:C @atom:C lj/cut 0.068443 3.407 # These Lennard-Jones parameters come from # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, # Chem Phys Lett, 348:187 (2001) # Define a group consisting of only carbon atoms in graphene molecules group gGraphene type @atom:C } } # Graphene moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/graphene_wall.lt000066400000000000000000000012311505070741300330610ustar00rootroot00000000000000import "graphene.lt" # -------------- graphene sheet ----------------- # Notes: # Hexagonal lattice with: # l = length of each hexagonal side = 1.42 Angstroms # L = length of each hexagon = 2*l = 2.84 Angstroms # W = width of each hexagon = 2*l*sqrt(3)/2 ~= 2.4595121467478 Angstroms # 2w = width of hexagon rows = 3.0*l = 4.26 Angstroms GrapheneWall { unitcells = new Graphene/4AtomRectCellXY [163].move(2.456, 0, 0) [94].move(0, 4.254, 0) # (Note: I fudged the spacing slightly to make it line up better with the # lattice spacing for graphene generated by VMD's graphene builder.) } moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/pyramids.lt000066400000000000000000000364551505070741300321210ustar00rootroot00000000000000# Brick is a very simple molecule containing one "atom". # "ImmobileBrick" and "GoldBrick" are identical to "Brick" but are # given different atom types. (This makes it easier to put them in # different groups and apply different LAMMPS "fixes" to them.) Brick { # atomID molID atomType charge x y z write("Data Atoms") { $atom $mol @atom 0.0 0.0 0.0 0.0 } write_once("Data Masses") { @atom 1.0 } write_once("In Settings") { # U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6) # # i j eps sig pair_coeff @atom @atom lj/cut 1.0 0.8908987181403393 } write_once("In Settings") { group gMobile type @atom # (Atoms of this type belong to the "gMobile" group) } write_once("In Init") { atom_style full units lj pair_style lj/cut 1.0 } } #We want to stack "Brick"s the same way a green-grocer sometimes stack apples: #Place the apples at the base an square lattice of apples at the base. #The apples in the next layer up are placed in between the 4 apples beneath them. #Each new layer is smaller and placed above the previous layer at a height #of sigma / sqrt(2), where "sigma" is the diameter of each spherical "Brick". #We will artificially hold the apples at the base in place #(to keep the entire stack from collapsing). # # The lines below were generated from the following python loop: # #from math import * #N=50 #s=1.0 #for i in range(0,N): # print(" layer"+str(i)+" = new Brick.move("+str(-(N-(i+1))*s*0.5)+","+ # str(-(N-(i+1))*s*0.5)+","+str(i*s/sqrt(2))+") ["+str(N-i)+"].move("+ # str(s)+",0,0) ["+str(N-i)+"].move(0,"+str(s)+",0)") PyramidKhufu { layer0 = new ImmobileBrick.move(-24.5,-24.5,0.0) [50].move(1.0,0,0) [50].move(0,1.0,0) layer1 = new Brick.move(-24.0,-24.0,0.707106781187) [49].move(1.0,0,0) [49].move(0,1.0,0) layer2 = new Brick.move(-23.5,-23.5,1.41421356237) [48].move(1.0,0,0) [48].move(0,1.0,0) layer3 = new Brick.move(-23.0,-23.0,2.12132034356) [47].move(1.0,0,0) [47].move(0,1.0,0) layer4 = new Brick.move(-22.5,-22.5,2.82842712475) [46].move(1.0,0,0) [46].move(0,1.0,0) layer5 = new Brick.move(-22.0,-22.0,3.53553390593) [45].move(1.0,0,0) [45].move(0,1.0,0) layer6 = new Brick.move(-21.5,-21.5,4.24264068712) [44].move(1.0,0,0) [44].move(0,1.0,0) layer7 = new Brick.move(-21.0,-21.0,4.94974746831) [43].move(1.0,0,0) [43].move(0,1.0,0) layer8 = new Brick.move(-20.5,-20.5,5.65685424949) [42].move(1.0,0,0) [42].move(0,1.0,0) layer9 = new Brick.move(-20.0,-20.0,6.36396103068) [41].move(1.0,0,0) [41].move(0,1.0,0) layer10 = new Brick.move(-19.5,-19.5,7.07106781187) [40].move(1.0,0,0) [40].move(0,1.0,0) layer11 = new Brick.move(-19.0,-19.0,7.77817459305) [39].move(1.0,0,0) [39].move(0,1.0,0) layer12 = new Brick.move(-18.5,-18.5,8.48528137424) [38].move(1.0,0,0) [38].move(0,1.0,0) layer13 = new Brick.move(-18.0,-18.0,9.19238815543) [37].move(1.0,0,0) [37].move(0,1.0,0) layer14 = new Brick.move(-17.5,-17.5,9.89949493661) [36].move(1.0,0,0) [36].move(0,1.0,0) layer15 = new Brick.move(-17.0,-17.0,10.6066017178) [35].move(1.0,0,0) [35].move(0,1.0,0) layer16 = new Brick.move(-16.5,-16.5,11.313708499) [34].move(1.0,0,0) [34].move(0,1.0,0) layer17 = new Brick.move(-16.0,-16.0,12.0208152802) [33].move(1.0,0,0) [33].move(0,1.0,0) layer18 = new Brick.move(-15.5,-15.5,12.7279220614) [32].move(1.0,0,0) [32].move(0,1.0,0) layer19 = new Brick.move(-15.0,-15.0,13.4350288425) [31].move(1.0,0,0) [31].move(0,1.0,0) layer20 = new Brick.move(-14.5,-14.5,14.1421356237) [30].move(1.0,0,0) [30].move(0,1.0,0) layer21 = new Brick.move(-14.0,-14.0,14.8492424049) [29].move(1.0,0,0) [29].move(0,1.0,0) layer22 = new Brick.move(-13.5,-13.5,15.5563491861) [28].move(1.0,0,0) [28].move(0,1.0,0) layer23 = new Brick.move(-13.0,-13.0,16.2634559673) [27].move(1.0,0,0) [27].move(0,1.0,0) layer24 = new Brick.move(-12.5,-12.5,16.9705627485) [26].move(1.0,0,0) [26].move(0,1.0,0) layer25 = new Brick.move(-12.0,-12.0,17.6776695297) [25].move(1.0,0,0) [25].move(0,1.0,0) layer26 = new Brick.move(-11.5,-11.5,18.3847763109) [24].move(1.0,0,0) [24].move(0,1.0,0) layer27 = new Brick.move(-11.0,-11.0,19.091883092) [23].move(1.0,0,0) [23].move(0,1.0,0) layer28 = new Brick.move(-10.5,-10.5,19.7989898732) [22].move(1.0,0,0) [22].move(0,1.0,0) layer29 = new Brick.move(-10.0,-10.0,20.5060966544) [21].move(1.0,0,0) [21].move(0,1.0,0) layer30 = new Brick.move(-9.5,-9.5,21.2132034356) [20].move(1.0,0,0) [20].move(0,1.0,0) layer31 = new Brick.move(-9.0,-9.0,21.9203102168) [19].move(1.0,0,0) [19].move(0,1.0,0) layer32 = new Brick.move(-8.5,-8.5,22.627416998) [18].move(1.0,0,0) [18].move(0,1.0,0) layer33 = new Brick.move(-8.0,-8.0,23.3345237792) [17].move(1.0,0,0) [17].move(0,1.0,0) layer34 = new Brick.move(-7.5,-7.5,24.0416305603) [16].move(1.0,0,0) [16].move(0,1.0,0) layer35 = new Brick.move(-7.0,-7.0,24.7487373415) [15].move(1.0,0,0) [15].move(0,1.0,0) layer36 = new Brick.move(-6.5,-6.5,25.4558441227) [14].move(1.0,0,0) [14].move(0,1.0,0) layer37 = new Brick.move(-6.0,-6.0,26.1629509039) [13].move(1.0,0,0) [13].move(0,1.0,0) layer38 = new Brick.move(-5.5,-5.5,26.8700576851) [12].move(1.0,0,0) [12].move(0,1.0,0) layer39 = new Brick.move(-5.0,-5.0,27.5771644663) [11].move(1.0,0,0) [11].move(0,1.0,0) layer40 = new GoldBrick.move(-4.5,-4.5,28.2842712475) [10].move(1.0,0,0) [10].move(0,1.0,0) layer41 = new GoldBrick.move(-4.0,-4.0,28.9913780286) [9].move(1.0,0,0) [9].move(0,1.0,0) layer42 = new GoldBrick.move(-3.5,-3.5,29.6984848098) [8].move(1.0,0,0) [8].move(0,1.0,0) layer43 = new GoldBrick.move(-3.0,-3.0,30.405591591) [7].move(1.0,0,0) [7].move(0,1.0,0) layer44 = new GoldBrick.move(-2.5,-2.5,31.1126983722) [6].move(1.0,0,0) [6].move(0,1.0,0) layer45 = new GoldBrick.move(-2.0,-2.0,31.8198051534) [5].move(1.0,0,0) [5].move(0,1.0,0) layer46 = new GoldBrick.move(-1.5,-1.5,32.5269119346) [4].move(1.0,0,0) [4].move(0,1.0,0) layer47 = new GoldBrick.move(-1.0,-1.0,33.2340187158) [3].move(1.0,0,0) [3].move(0,1.0,0) layer48 = new GoldBrick.move(-0.5,-0.5,33.941125497) [2].move(1.0,0,0) [2].move(0,1.0,0) layer49 = new GoldBrick.move(0.0,0.0,34.6482322781) [1].move(1.0,0,0) [1].move(0,1.0,0) } PyramidKhafre { layer0 = new ImmobileBrick.move(-23.5,-23.5,0.0) [48].move(1.0,0,0) [48].move(0,1.0,0) layer1 = new Brick.move(-23.0,-23.0,0.707106781187) [47].move(1.0,0,0) [47].move(0,1.0,0) layer2 = new Brick.move(-22.5,-22.5,1.41421356237) [46].move(1.0,0,0) [46].move(0,1.0,0) layer3 = new Brick.move(-22.0,-22.0,2.12132034356) [45].move(1.0,0,0) [45].move(0,1.0,0) layer4 = new Brick.move(-21.5,-21.5,2.82842712475) [44].move(1.0,0,0) [44].move(0,1.0,0) layer5 = new Brick.move(-21.0,-21.0,3.53553390593) [43].move(1.0,0,0) [43].move(0,1.0,0) layer6 = new Brick.move(-20.5,-20.5,4.24264068712) [42].move(1.0,0,0) [42].move(0,1.0,0) layer7 = new Brick.move(-20.0,-20.0,4.94974746831) [41].move(1.0,0,0) [41].move(0,1.0,0) layer8 = new Brick.move(-19.5,-19.5,5.65685424949) [40].move(1.0,0,0) [40].move(0,1.0,0) layer9 = new Brick.move(-19.0,-19.0,6.36396103068) [39].move(1.0,0,0) [39].move(0,1.0,0) layer10 = new Brick.move(-18.5,-18.5,7.07106781187) [38].move(1.0,0,0) [38].move(0,1.0,0) layer11 = new Brick.move(-18.0,-18.0,7.77817459305) [37].move(1.0,0,0) [37].move(0,1.0,0) layer12 = new Brick.move(-17.5,-17.5,8.48528137424) [36].move(1.0,0,0) [36].move(0,1.0,0) layer13 = new Brick.move(-17.0,-17.0,9.19238815543) [35].move(1.0,0,0) [35].move(0,1.0,0) layer14 = new Brick.move(-16.5,-16.5,9.89949493661) [34].move(1.0,0,0) [34].move(0,1.0,0) layer15 = new Brick.move(-16.0,-16.0,10.6066017178) [33].move(1.0,0,0) [33].move(0,1.0,0) layer16 = new Brick.move(-15.5,-15.5,11.313708499) [32].move(1.0,0,0) [32].move(0,1.0,0) layer17 = new Brick.move(-15.0,-15.0,12.0208152802) [31].move(1.0,0,0) [31].move(0,1.0,0) layer18 = new Brick.move(-14.5,-14.5,12.7279220614) [30].move(1.0,0,0) [30].move(0,1.0,0) layer19 = new Brick.move(-14.0,-14.0,13.4350288425) [29].move(1.0,0,0) [29].move(0,1.0,0) layer20 = new Brick.move(-13.5,-13.5,14.1421356237) [28].move(1.0,0,0) [28].move(0,1.0,0) layer21 = new Brick.move(-13.0,-13.0,14.8492424049) [27].move(1.0,0,0) [27].move(0,1.0,0) layer22 = new Brick.move(-12.5,-12.5,15.5563491861) [26].move(1.0,0,0) [26].move(0,1.0,0) layer23 = new Brick.move(-12.0,-12.0,16.2634559673) [25].move(1.0,0,0) [25].move(0,1.0,0) layer24 = new Brick.move(-11.5,-11.5,16.9705627485) [24].move(1.0,0,0) [24].move(0,1.0,0) layer25 = new Brick.move(-11.0,-11.0,17.6776695297) [23].move(1.0,0,0) [23].move(0,1.0,0) layer26 = new Brick.move(-10.5,-10.5,18.3847763109) [22].move(1.0,0,0) [22].move(0,1.0,0) layer27 = new Brick.move(-10.0,-10.0,19.091883092) [21].move(1.0,0,0) [21].move(0,1.0,0) layer28 = new Brick.move(-9.5,-9.5,19.7989898732) [20].move(1.0,0,0) [20].move(0,1.0,0) layer29 = new Brick.move(-9.0,-9.0,20.5060966544) [19].move(1.0,0,0) [19].move(0,1.0,0) layer30 = new Brick.move(-8.5,-8.5,21.2132034356) [18].move(1.0,0,0) [18].move(0,1.0,0) layer31 = new Brick.move(-8.0,-8.0,21.9203102168) [17].move(1.0,0,0) [17].move(0,1.0,0) layer32 = new Brick.move(-7.5,-7.5,22.627416998) [16].move(1.0,0,0) [16].move(0,1.0,0) layer33 = new Brick.move(-7.0,-7.0,23.3345237792) [15].move(1.0,0,0) [15].move(0,1.0,0) layer34 = new Brick.move(-6.5,-6.5,24.0416305603) [14].move(1.0,0,0) [14].move(0,1.0,0) layer35 = new GoldBrick.move(-6.0,-6.0,24.7487373415) [13].move(1.0,0,0) [13].move(0,1.0,0) layer36 = new GoldBrick.move(-5.5,-5.5,25.4558441227) [12].move(1.0,0,0) [12].move(0,1.0,0) layer37 = new GoldBrick.move(-5.0,-5.0,26.1629509039) [11].move(1.0,0,0) [11].move(0,1.0,0) layer38 = new GoldBrick.move(-4.5,-4.5,26.8700576851) [10].move(1.0,0,0) [10].move(0,1.0,0) layer39 = new GoldBrick.move(-4.0,-4.0,27.5771644663) [9].move(1.0,0,0) [9].move(0,1.0,0) layer40 = new GoldBrick.move(-3.5,-3.5,28.2842712475) [8].move(1.0,0,0) [8].move(0,1.0,0) layer41 = new GoldBrick.move(-3.0,-3.0,28.9913780286) [7].move(1.0,0,0) [7].move(0,1.0,0) layer42 = new GoldBrick.move(-2.5,-2.5,29.6984848098) [6].move(1.0,0,0) [6].move(0,1.0,0) layer43 = new GoldBrick.move(-2.0,-2.0,30.405591591) [5].move(1.0,0,0) [5].move(0,1.0,0) layer44 = new GoldBrick.move(-1.5,-1.5,31.1126983722) [4].move(1.0,0,0) [4].move(0,1.0,0) layer45 = new GoldBrick.move(-1.0,-1.0,31.8198051534) [3].move(1.0,0,0) [3].move(0,1.0,0) layer46 = new GoldBrick.move(-0.5,-0.5,32.5269119346) [2].move(1.0,0,0) [2].move(0,1.0,0) layer47 = new GoldBrick.move(0.0,0.0,33.2340187158) [1].move(1.0,0,0) [1].move(0,1.0,0) } PyramidMenkaure { layer0 = new ImmobileBrick.move(-9.0,-9.0,0.0) [19].move(1.0,0,0) [19].move(0,1.0,0) layer1 = new Brick.move(-8.5,-8.5,0.707106781187) [18].move(1.0,0,0) [18].move(0,1.0,0) layer2 = new Brick.move(-8.0,-8.0,1.41421356237) [17].move(1.0,0,0) [17].move(0,1.0,0) layer3 = new Brick.move(-7.5,-7.5,2.12132034356) [16].move(1.0,0,0) [16].move(0,1.0,0) layer4 = new Brick.move(-7.0,-7.0,2.82842712475) [15].move(1.0,0,0) [15].move(0,1.0,0) layer5 = new Brick.move(-6.5,-6.5,3.53553390593) [14].move(1.0,0,0) [14].move(0,1.0,0) layer6 = new Brick.move(-6.0,-6.0,4.24264068712) [13].move(1.0,0,0) [13].move(0,1.0,0) layer7 = new Brick.move(-5.5,-5.5,4.94974746831) [12].move(1.0,0,0) [12].move(0,1.0,0) layer8 = new Brick.move(-5.0,-5.0,5.65685424949) [11].move(1.0,0,0) [11].move(0,1.0,0) layer9 = new Brick.move(-4.5,-4.5,6.36396103068) [10].move(1.0,0,0) [10].move(0,1.0,0) layer10 = new Brick.move(-4.0,-4.0,7.07106781187) [9].move(1.0,0,0) [9].move(0,1.0,0) layer11 = new Brick.move(-3.5,-3.5,7.77817459305) [8].move(1.0,0,0) [8].move(0,1.0,0) layer12 = new Brick.move(-3.0,-3.0,8.48528137424) [7].move(1.0,0,0) [7].move(0,1.0,0) layer13 = new Brick.move(-2.5,-2.5,9.19238815543) [6].move(1.0,0,0) [6].move(0,1.0,0) layer14 = new Brick.move(-2.0,-2.0,9.89949493661) [5].move(1.0,0,0) [5].move(0,1.0,0) layer15 = new Brick.move(-1.5,-1.5,10.6066017178) [4].move(1.0,0,0) [4].move(0,1.0,0) layer16 = new Brick.move(-1.0,-1.0,11.313708499) [3].move(1.0,0,0) [3].move(0,1.0,0) layer17 = new Brick.move(-0.5,-0.5,12.0208152802) [2].move(1.0,0,0) [2].move(0,1.0,0) layer18 = new Brick.move(0.0,0.0,12.7279220614) [1].move(1.0,0,0) [1].move(0,1.0,0) } PyramidQueens1 { layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0) layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0) layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0) layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0) layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0) layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0) } PyramidQueens2 { layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0) layer1 = new ImmobileBrick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0) layer2 = new ImmobileBrick.move(-2.0,-2.0,1.707106781187) [5].move(1.0,0,0) [5].move(0,1.0,0) layer3 = new Brick.move(-1.5,-1.5,2.41421356237) [4].move(1.0,0,0) [4].move(0,1.0,0) layer4 = new Brick.move(-0.5,-0.5,3.41421356237) [2].move(1.0,0,0) [2].move(0,1.0,0) layer5 = new Brick.move(0.0,0.0,4.12132034356) [1].move(1.0,0,0) [1].move(0,1.0,0) } PyramidQueens3 { layer0 = new ImmobileBrick.move(-3.5,-3.5,0.0) [8].move(1.0,0,0) [8].move(0,1.0,0) layer1 = new Brick.move(-3.0,-3.0,0.707106781187) [7].move(1.0,0,0) [7].move(0,1.0,0) layer2 = new Brick.move(-2.5,-2.5,1.41421356237) [6].move(1.0,0,0) [6].move(0,1.0,0) layer3 = new Brick.move(-2.0,-2.0,2.12132034356) [5].move(1.0,0,0) [5].move(0,1.0,0) layer4 = new Brick.move(-1.5,-1.5,2.82842712475) [4].move(1.0,0,0) [4].move(0,1.0,0) layer5 = new Brick.move(-1.0,-1.0,3.53553390593) [3].move(1.0,0,0) [3].move(0,1.0,0) layer6 = new Brick.move(-0.5,-0.5,4.24264068712) [2].move(1.0,0,0) [2].move(0,1.0,0) layer7 = new Brick.move(0.0,0.0,4.94974746831) [1].move(1.0,0,0) [1].move(0,1.0,0) } # "ImmobileBrick"s are identical to "Brick"s, # except that they have a different atom type. # We can define groups based on atom type # and apply fixes to them. ImmobileBrick { # atomID molID atomType charge x y z write("Data Atoms") { $atom $mol @atom 0.0 0.0 0.0 0.0 } write_once("Data Masses") { @atom 1.0 } write_once("In Settings") { # U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6) # # i j eps sig pair_coeff @atom @atom lj/cut 1.0 0.8908987181403393 } write_once("In Settings") { group gImmobile type @atom # (Atoms of this type belong to the "gImmobile" group) } write_once("In Init") { atom_style full units lj pair_style hybrid lj/cut 1.0 } } GoldBrick { # atomID molID atomType charge x y z write("Data Atoms") { $atom $mol @atom 0.0 0.0 0.0 0.0 } write_once("Data Masses") { @atom 1.0 } write_once("In Settings") { # U(r) = 4*epsilon_ij*((sigma_ij/r)^12 - (sigma_ij/r)^6) # # i j eps sig pair_coeff @atom @atom lj/cut 1.0 0.8908987181403393 } write_once("In Settings") { group gMobile type @atom # (Atoms of this type belong to the "gMobile" group) } write_once("In Init") { atom_style full units lj pair_style lj/cut 1.0 } } moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/moltemplate_files/system.lt000066400000000000000000000060651505070741300316070ustar00rootroot00000000000000# Description. # This is a simulation of pyramid-like objects made of particles stacked # and arranged like cannon-balls, or fruit-stands. Ordinarilly, the stack # does not collapse because the particles at the ground layer are immobilized. # However given an initial perterbation the pyramids collapse in an avalanche. # (This can happen, for example when you do not minimize the system beforehand.) # The particles roll down the pyramid and bounce off the "ground". The bouncing # is due to a repulsive external force which is added artificially. # (See the "run.in" file.) The simulation looks weird without something # to bounce off of. So I added a graphene surface at the bottom as scenery. # The ground does not serve any purpose except to look pretty. # # (Because there is no damping, I suspect that the distribution of heights of # the particles in a small area should approach the Boltzmann distribution, # if you run the simulation long enough.) # ----------------- Pyramids: ----------------- import "pyramids.lt" # Move the pyramids into their locations in Giza (approximate) pyramidKhufu = new PyramidKhufu.move(210, 215, 1) pyramidKhafre = new PyramidKhafre.move(150, 150, 1) pyramidMenkaure = new PyramidMenkaure.move(105, 082, 1) PyramidQueens1 = new PyramidQueens1.move(089, 059, 1) PyramidQueens2 = new PyramidQueens2.move(100, 059, 1) PyramidQueens3 = new PyramidQueens3.move(111, 059, 1) # --------------- Scenery: -------------------- import "graphene_wall.lt" graphene_wall = new GrapheneWall write_once("In Settings") { # Turn off all interactions with the graphene atoms by setting epsilon to 0. # (We will use a different repulsive barrier to represent the ground instead.) # These atoms are just "for show". epsilon sigma pair_coeff @atom:Graphene/C @atom:Graphene/C lj/cut 0.00000 3.407 # Optional: Add the graphene atoms to the "gImmobile" group. Later freeze them group gImmobile type @atom:Graphene/C } # Unfortunately, the ground still looks kind of ugly because moltemplate does # not yet know how to automatically connect nearby carbon atoms with C-C bonds # (based on distance). (As of 2013-4-29, moltemplate is not good at # generating crystalline objects containing explicit bonds.) # If you want bonds between atoms, use VMD's "carbon-nanotube-builder plugin" # (which creates data files with bonds) and then merge the two data files # manually later. (This is not done here.) # -------- override earlier settings ---------- write_once("In Init") { # Override any earlier style settings atom_style full units lj pair_style hybrid lj/cut 1.0 bond_style none angle_style none dihedral_style none improper_style none pair_modify mix arithmetic special_bonds lj 0.0 0.0 0.0 } # ------------ boundary conditions ------------ write_once("Data Boundary") { -1.842033 398.493813 xlo xhi -0.708994 399.167013 ylo yhi 0.0 400.0 zlo zhi } # --------------------------------------------- moltemplate-2.22.4/examples/misc_examples/pyramids_vs_LAMMPS/run.in000066400000000000000000000032221505070741300253410ustar00rootroot00000000000000# -- Init Section -- include system.in.init boundary p p f # -- Atom Definition Section -- read_data system.data # -- Settings Section -- include system.in.settings # -- Run Section -- timestep 0.0025 dump 1 all custom 200 traj.lammpstrj id mol type x y z ix iy iz thermo_style custom step temp pe etotal thermo 100 # time interval for printing out "thermo" data # ---- Set up the physical environment ---- # Add gravity: fix fxGrav gMobile gravity 0.05 vector 0 0 -1 # Create a "ground" surface. # This is a repulsive "wall" which particles can bounce off of: fix fxWall gMobile wall/lj126 zlo EDGE 1.0 0.8908987181403393 1.0 # ---- Evolve the system: ---- # Evolve the (mobile) atoms using ordinary Newton's laws (NVE) fix fxNVE gMobile nve # IF YOU WANT TO ADD DAMPING, THEN UNCOMMENT THE NEXT LINE: #fix fxLan gMobile langevin 0.001 0.001 10000.0 48279 # To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve" # (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) # This was not tested. # OPTIONAL: # For efficient simulation in parallel, try using "fix balance": # (This will adjust the spatial decomposition as the distribution of # particles changes over time.) # http://lammps.sandia.gov/doc/fix_balance.html # fix fxBalance gMobile balance 1000 1.1 shift 1000 xy 20 1.1 # Alternatiely, try this: #fix fxBalance gMobile balance 1000 1.2 rcb # OPTIONAL: Improve efficiency by omitting the calcuation of interactions # between immobile atoms: neigh_modify exclude group gImmobile gImmobile restart 50000 restart_nvt run 200000 write_data system_after_nvt.data moltemplate-2.22.4/examples/misc_examples/twelve_days/000077500000000000000000000000001505070741300231235ustar00rootroot00000000000000moltemplate-2.22.4/examples/misc_examples/twelve_days/README.sh000066400000000000000000000004561505070741300244210ustar00rootroot00000000000000# Try this: moltemplate.sh twelve_days.lt # (Song lyrics will be printed to the terminal where the command was issued.) # # Moltemplate is a hierarchical template renderer. It can be used # to create other kinds of text files which are not related to LAMMPS. # # Happy holidays # -andrew 2016-12-20 moltemplate-2.22.4/examples/misc_examples/twelve_days/twelve_days.lt000066400000000000000000000026151505070741300260160ustar00rootroot00000000000000Msg {write() { On the ${day}th day of Christmas, my true love gave to me: } } Gifts1 {write(){@day partridge in a pear tree. }} Gifts2 {write(){@day turtle doves, and } gifts = new Gifts1 } Gifts3 {write(){@day french hens, } gifts = new Gifts2 } Gifts4 {write(){@day calling birds, } gifts = new Gifts3 } Gifts5 {write(){@day golden rings, } gifts = new Gifts4 } Gifts6 {write(){@day geese a-laying, } gifts = new Gifts5 } Gifts7 {write(){@day swans a-swimming, } gifts = new Gifts6 } Gifts8 {write(){@day maids a-milking, } gifts = new Gifts7 } Gifts9 {write(){@day ladies dancing, } gifts = new Gifts8 } Gifts10 {write(){@day lords a-leaping, } gifts = new Gifts9 } Gifts11 {write(){@day pipers piping, } gifts = new Gifts10 } Gifts12 {write(){@day drummers drumming, } gifts = new Gifts11 } Msg1 inherits Msg{g = new Gifts1} Msg2 inherits Msg{g = new Gifts2} Msg3 inherits Msg{g = new Gifts3} Msg4 inherits Msg{g = new Gifts4} Msg5 inherits Msg{g = new Gifts5} Msg6 inherits Msg{g = new Gifts6} Msg7 inherits Msg{g = new Gifts7} Msg8 inherits Msg{g = new Gifts8} Msg9 inherits Msg{g = new Gifts9} Msg10 inherits Msg{g = new Gifts10} Msg11 inherits Msg{g = new Gifts11} Msg12 inherits Msg{g = new Gifts12} msg1 = new Msg1 msg2 = new Msg2 msg3 = new Msg3 msg4 = new Msg4 msg5 = new Msg5 msg6 = new Msg6 msg7 = new Msg7 msg8 = new Msg8 msg9 = new Msg9 msg10 = new Msg10 msg11 = new Msg11 msg12 = new Msg12 moltemplate-2.22.4/moltemplate/000077500000000000000000000000001505070741300164515ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/__init__.py000066400000000000000000000067651505070741300206000ustar00rootroot00000000000000from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \ StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \ PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \ WriteVarBindingsFile, StaticObj, InstanceObj, ExtractFormattingCommands, \ BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render from .ttree_lex import TtreeShlex, split, LineLex, SplitQuotedString, \ EscCharStrToChar, SafelyEncodeString, RemoveOuterQuotes, MaxLenStr, \ HasWildcard, HasRE, InputError, ErrorLeader, SrcLoc, OSrcLoc, TextBlock, \ VarRef, VarNPtr, VarBinding, SplitTemplate, SplitTemplateMulti, \ TableFromTemplate, ExtractCatName, DeleteLinesWithBadVars, TemplateLexer from .nbody_graph_search import Disconnected, NotUndirected, Edge, Vertex, \ Dgraph, Ugraph, SortVertsByDegree, DFS, GraphMatcher from .nbody_by_type_lib import GenInteractions_int, GenInteractions_str from .lttree import LttreeSettings, LttreeParseArgs, TransformAtomText, \ TransformEllipsoidText, AddAtomTypeComments, ExecCommands, WriteFiles from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid, \ ColNames2Coords, ColNames2Vects, ColNames2Vects, data_atoms, data_masses from .ettree_styles import \ LinesWSlashes, SplitMultiDelims, SplitAtomLine, \ iEsptAtomCoords, iEsptAtomVects, iEsptAtomType, iEsptAtomID from .ttree_matrix_stack import MultMat, MatToStr, LinTransform, \ AffineTransform, AffineCompose, CopyMat, ScaleMat, RotMatAXYZ, \ CrossProd, DotProd, Length, Normalize, RotMatXYZXYZ, MultiAffineStack # Stand-alone executable scripts from .ttree import main from .lttree import main from .ettree import main from .ttree_render import main from .ltemplify import main, Ltemplify from .dump2data import main from .raw2data import main from .extract_lammps_data import main from .mol22lt import main, ConvertMol22Lt from .amber2lt import main, ConvertAmber2Lt, ConvertAmberSections2Lt, ConvertAtomDescr2Lt, ConvertMass2Lt, ConvertBond2Lt, ConvertAngle2Lt, ConvertDihedral2Lt, ConvertImproper2Lt, ConvertPair2Lt from .genpoly_lt import main, GenPoly, GPSettings from .genpoly_modify_lt import main, GenPolyMod, GPModSettings, DistributePeriodic, DistributeRandom from .interpolate_curve import main, ResampleCurve, CalcNaturalCubicSplineCoeffs, SplineEval, SplineEvalD1, SplineEvalD2, SplineInterpEval, SplineInterpEvalD1, SplineInterpEvalD2, SplineCurvature2D, SplineInterpCurvature2D from .nbody_by_type import main __all__ = [# General modules for parsing and rendering text templates: 'ttree','ttree_lex','ttree_render', # General modules for handling force-fields: 'nbody_graph_search','nbody_by_type_lib','nbody_by_type', 'nbody_Angles','nbody_Bonds','nbody_Dihedrals','nbody_Impropers', 'nbody_reorder_atoms', # Coordinate transformations: 'ttree_matrix_stack', 'recenter_coords', 'mol22lt', 'genpoly_lt', 'interpolate_curve', 'pdbsort', # LAMMPS specific: 'lttree','lttree_styles','lttree_check','lttree_postprocess', 'dump2data', 'raw2data', 'extract_lammps_data', 'ltemplify', 'postprocess_coeffs','postprocess_input_script', 'renumber_DATA_first_column', 'remove_duplicate_atoms','remove_duplicates_nbody', 'bonds_by_type','charge_by_bond', # ESPResSo specific: 'ettree','ettree_styles','extract_espresso_atom_types'] moltemplate-2.22.4/moltemplate/amber2lt.py000077500000000000000000001135171505070741300205460ustar00rootroot00000000000000#!/usr/bin/env python3 # Author: Andrew Jewett # License: MIT License (See LICENSE.md) # Copyright (c) 2022 """ This module contains functions (eg. ConvertAmber2Lt()) for converting AMBER force-field files (such as FRCMOD files and DAT files) into moltemplate format (LT files). It can also be run as a stand-alone program. Eg: amber2lt.py --in gaff.dat --out gaff.lt --name GAFF """ # ---------------------------------------------------------------------- # The basic atom nomenclature and conventions of AMBER files are explained here: # http://ambermd.org/antechamber/gaff.pdf # For reference, the original gaff.dat file and format documentation are here: # http://ambermd.org/AmberTools-get.html # http://ambermd.org/formats.html#parm.dat # ---------------------------------------------------------------------- # File format notes: # How to interpret wildcard atom types ("X ") in AMBER force-field files: # #http://structbio.vanderbilt.edu/archives/amber-archive/2005/3444.php #> > In the parm99 file (for example), sometimes the wild-card is used, as it #> > is done in the following example: #> > #> > X -X -C -O 10.5 180. 2. JCC,7,(1986),230 #> > #> > The first example is the specific case while the second one is the generic #> > case. In page # 257 of the AMBER Manual, it is talking about Dihedral #> > Angle, and how these dihedral parameters are used to calculate the #> > energies. I am wondering what the difference between generic and specific #> > case is for improper torsions. #> #> "specific" torsions are search for first, and used if a match is found. If #> no match is found, then a search is made to see if a "generic"(aka wild-card) #> torsion with match. #> ...good luck...dac import sys import argparse from operator import itemgetter from collections import defaultdict import functools # Global variables g_filename = __file__.split('/')[-1] g_module_name = g_filename if g_filename.rfind('.py') != -1: g_module_name = g_filename[:g_filename.rfind('.py')] g_date_str = '2022-9-09' g_version_str = '0.2.1' g_program_name = g_filename #sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ') class InputError(Exception): """ A generic exception object containing a string for error reporting. (Raising this exception implies that the caller has provided a faulty input file or argument.) """ def __init__(self, err_msg): self.err_msg = err_msg def __str__(self): return self.err_msg def __repr__(self): return str(self) g_usage_msg = """ Typical Usage Examples: amber2lt.py --in gaff.dat --out gaff.lt --name GAFF (Then include the line "import gaff.lt" at the beginning of the LT describing the molecule(s) that needs this frcmod. For example #----- "benzene.lt" file ----- import "gaff.lt" Benzene inherits GAFF { ...define molecule here... } """ # Example 2: #amber2lt.py --in DABPA_AC.frcmod --out forcefield_dabpa_ac.lt --name DABPA_AC_FF def IsFloat(s): try: x = float(s) return True except(ValueError): return False def ExtractFFTableAB(lines, num_atom_types, allowed_section_names = None, num_skip_lines = 0, blanks_before_target = -1): count_blanks = 0 a = -1 b = -1 i = num_skip_lines prev_line_was_blank = False while i < len(lines): line = lines[i].strip() if ((lines[i].strip() == "") and (not prev_line_was_blank)): count_blanks += 1 if a != -1: b = i break else: prev_line_was_blank = True i += 1 continue if ((blanks_before_target == -1) or (count_blanks == blanks_before_target)): prev_line_was_blank = False # select only lines which lack the pattern "??-??-??-...-?? " matches_pattern = len(line) > num_atom_types*3 if matches_pattern: tokens = line[num_atom_types*3:].strip().split() if not IsFloat(tokens[0]): matches_pattern = False prev_line_was_blank = True for j in range(0, num_atom_types): if line[3*j] == ' ': matches_pattern = False for j in range(0, num_atom_types-1): if line[3*j+2] != '-': matches_pattern = False if line[num_atom_types*3-1] != ' ': matches_pattern = False if matches_pattern: if a == -1: a = i else: tokens = line.strip().split() if allowed_section_names and len(allowed_section_names) > 0: if ((len(tokens) == 1) and (not tokens[0] in allowed_section_names)): raise InputError('Format Error: Expected ' + str(allowed_section_names) + '. Found \'' + tokens[0]+ '\'. (Split file and use --bond, --angle, --dihedral, --improper arguments instead.)') elif len(tokens) != 0: raise InputError('Format Error: Unnexpected text: "' + line.strip() + '"') i += 1 if b == -1: b = len(lines) return (a, b); def ExtractMassTextAB(lines, num_skip_lines = 0): return ExtractFFTableAB(lines, 1, ('MASS', 'MASSES'), num_skip_lines) def ExtractBondTextAB(lines, num_skip_lines = 0): return ExtractFFTableAB(lines, 2, ('BOND', 'BONDS'), num_skip_lines) def ExtractAngleTextAB(lines, num_skip_lines = 0): return ExtractFFTableAB(lines, 3, ('ANGL', 'ANGLE', 'ANGLES'), num_skip_lines) def ExtractDihedralTextAB(lines, num_skip_lines = 0): return ExtractFFTableAB(lines, 4, ('DIHE', 'DIHEDRAL', 'DIHEDRALS', 'TOR', 'TORSION', 'TORSIONS'), num_skip_lines) def ExtractImproperTextAB(lines, num_skip_lines = 0): return ExtractFFTableAB(lines, 4, ('IMPR', 'IMPROPER', 'IMPROPERS'), num_skip_lines) def ExtractPairTextAB(lines, num_skip_lines = 0): return ExtractFFTableAB(lines, 1, ('NONB', 'NONBON', 'NONBOND', 'NONBONDED', 'MOD4'), num_skip_lines) def SortLines(lines, pattern_width): # We want entries with more wildcards to appear earlier in the LT file. # (Why? Moltemplate processes the rules in the "By Type" section of the # resulting LT file in the order in which they appear. Putting the # wildcards first enables moltemplate to override generic interactions # containing wildcards which appear earlier in the LT file whenever it # finds more specific interactions that appear later in the LT file.) # So we sort the entries ("lines") in this table so that # 1) A line containing a string with wildcards ("X", for example "X-O2-CO-O2") # comes before an equivalent string without wildcards ("CO-O2-CO-O2") # 2) Otherwise, the order is determined by their original position in the list. lines_sorted = [] sort_keys = [] for i in range(0, len(lines)): line = lines[i] # The next line converts strings like "C -CX-C8-C8" to ('C','CX','C8','C8') atypes = tuple(map(str.strip, line[:pattern_width].split('-'))) sort_keys.append((atypes, i, line)) def compare_lines(a, b): assert((len(a) == 3) and (len(b) == 3) and (len(a[0]) == len(b[0]))) a_includes_b = ('X' in a[0]) # does a[0] have any wildcards? for i in range(0, len(a[0])): if not (a[0][i] == 'X' or a[0][i] == b[0][i]): a_includes_b = False break b_includes_a = ('X' in b[0]) # does b[0] have any wildcards? for i in range(0, len(b[0])): if not (b[0][i] == 'X' or a[0][i] == b[0][i]): b_includes_a = False break if ((a_includes_b and (a[0] != b[0])) or (a[1] < b[1])): return -1 elif ((b_includes_a and (b[0] != a[0])) or (b[1] < a[1])): return 1 else: return 0 for _, _, line in sorted(sort_keys, key = functools.cmp_to_key(compare_lines)): lines_sorted.append(line) return lines_sorted def ConvertAtomDescr2Lt(lines_mass): output_lines = [] for i in range(0, len(lines_mass)): line = lines_mass[i] tokens= line.split() atype = tokens[0] mass=tokens[1] # what is the next number? (the one in tokens[2]?) comments=' '.join(tokens[3:]) output_lines.append(' # @atom:'+atype+' '+comments+'\n') return output_lines def ConvertMass2Lt(lines_mass): output_lines = [] output_lines.append(' write_once(\"Data Masses\") {\n') for i in range(0, len(lines_mass)): line = lines_mass[i] tokens= line.split() atype = tokens[0] atype = atype.replace('*','star') #atype = atype.replace('X','*') assert(atype != 'X') mass=tokens[1] # what is the next number? (the one in tokens[2]?) comments=' '.join(tokens[3:]) output_lines.append(' @atom:'+atype+' '+mass+'\n') output_lines.append(' } # (end of masses)\n') return output_lines def ConvertBond2Lt(lines_bond): output_lines = [] lines_sorted = SortLines(lines_bond, 6) bond_style_name = 'harmonic' # Now loop through the list again to generate the text of the # LT file which contains the force field parameters output_lines.append(' write_once("In Settings") {\n') for i in range(0, len(lines_sorted)): line = lines_sorted[i] tokens= line.split() atypes = line[:6].split('-') atype1 = atypes[0].strip() atype2 = atypes[1].strip() atype1 = atype1.replace('*','star') atype2 = atype2.replace('*','star') bondtype = '@bond:'+atype1+'-'+atype2 tokens= line[5:].split() keq = tokens[0] req = tokens[1] comments=' '.join(tokens[2:]) output_lines.append(' bond_coeff '+bondtype+' '+bond_style_name+' '+keq+' '+req) if len(comments.strip()) > 0: output_lines.append(' # '+comments) output_lines.append('\n') output_lines.append(' } # (end of bond_coeffs)\n') output_lines.append('\n') output_lines.append(' write_once("Data Bonds By Type") {\n') for i in range(0, len(lines_sorted)): line = lines_sorted[i] atypes = line[:6].split('-') atype1 = atypes[0].strip() atype2 = atypes[1].strip() atype1 = atype1.replace('*','star') atype2 = atype2.replace('*','star') bondtype = '@bond:'+atype1+'-'+atype2 #tokens= line[5:].split() #keq = tokens[0] #req = tokens[1] #comments=' '.join(tokens[2:]) at1 = atype1 at2 = atype2 if at1 == 'X': at1 = '*' if at2 == 'X': at2 = '*' output_lines.append(' '+bondtype+' @atom:'+at1+' @atom:'+at2+'\n') output_lines.append(' } # (end of Bonds By Type)\n') return output_lines def ConvertAngle2Lt(lines_angle): output_lines = [] lines_sorted = SortLines(lines_angle, 8) angle_style_name = 'harmonic' # Now loop through the list again to generate the text of the # LT file which contains the force field parameters output_lines.append(' write_once("In Settings") {\n') for i in range(0, len(lines_sorted)): line = lines_sorted[i] atypes = line[:8].split('-') atype1 = atypes[0].strip() atype2 = atypes[1].strip() atype3 = atypes[2].strip() atype1 = atype1.replace('*','star') atype2 = atype2.replace('*','star') atype3 = atype3.replace('*','star') angletype = '@angle:'+atype1+'-'+atype2+'-'+atype3 tokens= line[8:].split() keq = tokens[0] req = tokens[1] comments=' '.join(tokens[2:]) output_lines.append(' angle_coeff '+angletype+' '+angle_style_name+' '+keq+' '+req) if len(comments.strip()) > 0: output_lines.append(' # '+comments) output_lines.append('\n') output_lines.append(' } # (end of angle_coeffs)\n') output_lines.append('\n') output_lines.append(' write_once("Data Angles By Type") {\n') for i in range(0, len(lines_sorted)): line = lines_sorted[i] atypes = line[:8].split('-') atype1 = atypes[0].strip() atype2 = atypes[1].strip() atype3 = atypes[2].strip() atype1 = atype1.replace('*','star') atype2 = atype2.replace('*','star') atype3 = atype3.replace('*','star') #tokens= line[8:].split() #keq = tokens[0] #req = tokens[1] #comments=' '.join(tokens[2:]) at1 = atype1 at2 = atype2 at3 = atype3 if at1 == 'X': at1 = '*' if at2 == 'X': at2 = '*' if at3 == 'X': at3 = '*' angletype = '@angle:'+atype1+'-'+atype2+'-'+atype3 output_lines.append(' '+angletype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+'\n') output_lines.append(' } # (end of Angles By Type)\n') return output_lines def ConvertDihedral2Lt(lines_dihedral): output_lines = [] lines_sorted = SortLines(lines_dihedral, 11) dihedral_style_name = 'fourier' in_dihedral_coeffs = [] """ Official File Format Documentation: - 6 - ***** INPUT FOR DIHEDRAL PARAMETERS ***** IPT , JPT , KPT , LPT , IDIVF , PK , PHASE , PN FORMAT(A2,1X,A2,1X,A2,1X,A2,I4,3F15.2) IPT, ... The atom symbols for the atoms forming a dihedral angle. If IPT .eq. 'X ' .and. LPT .eq. 'X ' then any dihedrals in the system involving the atoms "JPT" and "KPT" are assigned the same parameters. This is called the general dihedral type and is of the form "X "-"JPT"-"KPT"-"X ". IDIVF The factor by which the torsional barrier is divided. Consult Weiner, et al., JACS 106:765 (1984) p. 769 for details. Basically, the actual torsional potential is (PK/IDIVF) * (1 + cos(PN*phi - PHASE)) PK The barrier height divided by a factor of 2. PHASE The phase shift angle in the torsional function. The unit is degrees. PN The periodicity of the torsional barrier. NOTE: If PN .lt. 0.0 then the torsional potential is assumed to have more than one term, and the values of the rest of the terms are read from the next cards until a positive PN is encountered. The negative value of pn is used only for identifying the existence of the next term and only the absolute value of PN is kept. The input is terminated by a blank card. """ # Now loop through the list again to generate the text of the # LT file which contains the force field parameters for i in range(0, len(lines_sorted)): line = lines_sorted[i] atypes = line[:11].split('-') atype1 = atypes[0].strip() atype2 = atypes[1].strip() atype3 = atypes[2].strip() atype4 = atypes[3].strip() atype1 = atype1.replace('*','star') atype2 = atype2.replace('*','star') atype3 = atype3.replace('*','star') atype4 = atype4.replace('*','star') dihedraltype = '@dihedral:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4 tokens= line[11:].split() npth = float(tokens[0]) Kn = float(tokens[1]) Kn /= npth # The coeff for each fourier term is Kn/npth # ...I THINK (?) (Very confusing. See documentation above..) dn = float(tokens[2]) n = int(float(tokens[3])) comments=' '.join(tokens[4:]) if len(comments.strip()) > 0: comments = ' # ' + comments in_dihedral_coeffs.append([dihedraltype, Kn, n, dn, comments]) # ---- processing dihedral fourier series ---- # ---- (negative "n" values means the Fourier series is not yet complete.) i_orig = 1 i = 1 while i < len(in_dihedral_coeffs): type_str = in_dihedral_coeffs[i][0] Kn = in_dihedral_coeffs[i][1] n = in_dihedral_coeffs[i][2] dn = in_dihedral_coeffs[i][3] comments = in_dihedral_coeffs[i][-1] #sys.stderr.write("orig_dihedral_coeffs["+str(i_orig)+"] = "+str(in_dihedral_coeffs[i])+"\n") if ((i>0) and (in_dihedral_coeffs[i-1][-3] < 0)): assert(in_dihedral_coeffs[i-1][0] == in_dihedral_coeffs[i][0]) in_dihedral_coeffs[i-1][-3] = -in_dihedral_coeffs[i-1][-3] old_comments = in_dihedral_coeffs[i-1][-1] if (len(old_comments) > 0) and (len(comments) == 0): comments = old_comments in_dihedral_coeffs[i-1][-1] = Kn in_dihedral_coeffs[i-1].append(n) in_dihedral_coeffs[i-1].append(dn) in_dihedral_coeffs[i-1].append(comments) del in_dihedral_coeffs[i] else: #sys.stderr.write("in_dihedral_coeffs["+str(i-1)+"] = "+str(in_dihedral_coeffs[i-1])+"\n") i += 1 i_orig += 1 for i in range(0, len(in_dihedral_coeffs)): type_str = in_dihedral_coeffs[i][0] params = in_dihedral_coeffs[i][1:] params = list(map(str, params)) num_fourier_terms = int((len(params)-1)/3) dihedral_coeff_str = 'dihedral_coeff '+type_str+' '+\ dihedral_style_name+' '+ \ str(num_fourier_terms)+' '+ \ ' '.join(params) in_dihedral_coeffs[i] = dihedral_coeff_str # ---- finished processing dihedral fourier series ---- output_lines.append(' write_once(\"In Settings\") {\n ') output_lines.append('\n '.join(in_dihedral_coeffs)+'\n') output_lines.append(' } # (end of dihedral_coeffs)\n') output_lines.append('\n') output_lines.append(' write_once("Data Dihedrals By Type") {\n') for i in range(0, len(lines_sorted)): line = lines_sorted[i] atypes = line[:11].split('-') if (i > 0) and (atypes == atypes_prev): continue # no need to redundantly repeat the same rule multiple times atypes_prev = atypes atype1 = atypes[0].strip() atype2 = atypes[1].strip() atype3 = atypes[2].strip() atype4 = atypes[3].strip() atype1 = atype1.replace('*','star') atype2 = atype2.replace('*','star') atype3 = atype3.replace('*','star') atype4 = atype4.replace('*','star') dihedraltype = '@dihedral:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4 at1 = atype1 at2 = atype2 at3 = atype3 at4 = atype4 if at1 == 'X': at1 = '*' if at2 == 'X': at2 = '*' if at3 == 'X': at3 = '*' if at4 == 'X': at4 = '*' output_lines.append(' '+dihedraltype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n') output_lines.append(' } # (end of Dihedrals By Type)\n') return output_lines def ConvertImproper2Lt(lines_improper): output_lines = [] lines_sorted = SortLines(lines_improper, 11) improper_style_name = 'cvff' # Now loop through the list again to generate the text of the # LT file which contains the force field parameters output_lines.append(' write_once("In Settings") {\n') for i in range(0, len(lines_sorted)): line = lines_sorted[i] atypes = line[:11].split('-') atype1 = atypes[0].strip() atype2 = atypes[1].strip() atype3 = atypes[2].strip() atype4 = atypes[3].strip() atype1 = atype1.replace('*','star') atype2 = atype2.replace('*','star') atype3 = atype3.replace('*','star') atype4 = atype4.replace('*','star') # NOTE: In "gaff.dat", the central atom is the third atom # http://archive.ambermd.org/201307/0519.html # We will have to select a module file from the "nbody_alt_symmetry" # subdirectory which uses the same convention regarding the central atom impropertype = '@improper:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4 tokens= line[11:].split() Kn = float(tokens[0]) dn = float(tokens[1]) n = int(float(tokens[2])) comments=' '.join(tokens[3:]) if len(comments.strip()) > 0: comments = ' # ' + comments if (dn < 0.001): output_lines.append(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' 1 '+str(n)+comments+'\n') elif (179.999 < abs(dn) < 180.001): output_lines.append(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' -1 '+str(n)+comments+'\n') else: sys.stderr.write('Error: Illegal Improper parameters:\n' ' As of 2013-8-03, LAMMPS doens hot have an improper style\n' ' which can handle impropers with gamma != 0 or 180\n') exit(-1) output_lines.append(' } # (end of improper_coeffs)\n') output_lines.append('\n') output_lines.append(' write_once("Data Impropers By Type (gaff_imp.py)") {\n') for i in range(0, len(lines_sorted)): line = lines_sorted[i] atypes = line[:11].split('-') atype1 = atypes[0].strip() atype2 = atypes[1].strip() atype3 = atypes[2].strip() atype4 = atypes[3].strip() atype1 = atype1.replace('*','star') atype2 = atype2.replace('*','star') atype3 = atype3.replace('*','star') atype4 = atype4.replace('*','star') impropertype = '@improper:'+atype1+'-'+atype2+'-'+atype3+'-'+atype4 at1 = atype1 at2 = atype2 at3 = atype3 at4 = atype4 if at1 == 'X': at1 = '*' if at2 == 'X': at2 = '*' if at3 == 'X': at3 = '*' if at4 == 'X': at4 = '*' output_lines.append(' '+impropertype+' @atom:'+at1+' @atom:'+at2+' @atom:'+at3+' @atom:'+at4+'\n') # The improper-angle is the angle between the planes # defined by at1,at2,at3, and at2,at3,at3 # and we list the atoms in this order. # NOTE: In "gaff.dat", the central atom is the third atom (at3) # so we have to take this into account when matching atom order. # http://archive.ambermd.org/201307/0519.html output_lines.append(' } # (end of Impropers By Type)\n') return output_lines # NOTE: AMBER documentation is not clear how the improper angle is defined. # It's not clear if we should be using the dihedral angle between # planes I-J-K and J-K-L. As of 2014-4, improper_style cvff does this. # Even if we create improper interactions with the angle defined between # the wrong planes, at least the minima should be the same # (0 degrees or 180 degrees). # So I'm not too worried we are getting this detail wrong long as # we generate new impropers realizing that the 3rd atom (K) is the # central atom (according to AMBER conventions). # # http://structbio.vanderbilt.edu/archives/amber-archive/2007/0408.php # # Currently, we only apply improper torsional angles for atoms # in a planar conformations. Is it clear? # Junmei def ConvertPair2Lt(lines_pair, lines_mass=[]): output_lines = [] pair_style = 'lj/charmm/coul/long' atom_types_in_pairs = set([]) # NOTE: LAMMPS complains if you attempt to use lj/charmm/coul/long # on a system if it does not contain any charged particles. # Moltemplate does not assign atomic charge, # so this problem occurs frequently unless the user remembers to # supply the charge. output_lines.append(' write_once(\"In Settings\") {\n') for i in range(0, len(lines_pair)): line = lines_pair[i] tokens= line.split() atype = tokens[0] atype = atype.replace('*','star') #atype = atype.replace('X','*') assert(atype != 'X') atom_types_in_pairs.add(atype) # UGGHHH # OLD CODE: #sig=tokens[1] # CORRECTION #1 # It looks the number in this part of the file is an atom radii, not a # diameter. In other words, this number is 0.5*sigma instead of sigma. # So we multiply it by 2.0. #sig=str(2.0*float(tokens[1])) # # CORRECTION #2 # It also appears as though they are using this convention for LennardJones # U(r)=epsilon*((s/r)^12-2*(s/r)^6) instead of 4*eps*((s/r)^12-(s/r)^6) # ...where "s" is shorthand for "sigma".. # This means we must ALSO multiply sigma in gaff.dat by 2**(-1.0/6) # (This change makes the two U(r) formulas equivalent.) # I had to figure this out by iterations of trial and error. # The official AMBER documentation is quite vague about the LJ parameters. # -Andrew 2014-5-19 # http://ambermd.org/formats.html#parm.dat # http://structbio.vanderbilt.edu/archives/amber-archive/2009/5072.php) sig=str(float(tokens[1])*2.0*pow(2.0, (-1.0/6.0))) eps=tokens[2] comments=' '.join(tokens[3:]) output_lines.append(' pair_coeff @atom:'+atype+' @atom:'+atype+' '+pair_style+' '+eps+' '+sig) if len(comments.strip()) > 0: output_lines.append(' # '+comments) output_lines.append('\n') # Any missing pair_coeffs (for atoms that are defined in the Masses section) # should be supplied with default values (so that LAMMPS doesn't complain). for i in range(0, len(lines_mass)): line = lines_mass[i] tokens= line.split() atype = tokens[0] if not (atype in atom_types_in_pairs): eps = '0.0' sig = '1.0' output_lines.append(' pair_coeff @atom:'+atype+' @atom:'+atype+' '+pair_style+' '+eps+' '+sig+' # (default parameters)\n') sys.stderr.write('WARNING: No Lennard-Jones parameters defined for atom type "'+atype+'" in source file.\n') output_lines.append(' } # (end of pair_coeffs)\n') return output_lines def ConvertAmberSections2Lt(object_name, lines_mass, lines_bond, lines_angle, lines_dihedral, lines_improper, lines_pair, lines_preamble = []): lines_atom_descr_new = ConvertAtomDescr2Lt(lines_mass) lines_mass_new = ConvertMass2Lt(lines_mass) lines_bond_new = ConvertBond2Lt(lines_bond) lines_angle_new = ConvertAngle2Lt(lines_angle) lines_dihedral_new = ConvertDihedral2Lt(lines_dihedral) lines_improper_new = ConvertImproper2Lt(lines_improper) lines_pair_new = ConvertPair2Lt(lines_pair, lines_mass) lines_prefix = [] if object_name and object_name != "": lines_prefix.append(object_name+' {\n') lines_suffix = [] if object_name and object_name != "": lines_suffix.append('} # '+object_name+'\n') init_section = """ write_once("In Init") { # Default styles and settings for AMBER based force-fields: units real atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid fourier improper_style hybrid cvff pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 kspace_style pppm 0.0001 # NOTE: If you do not want to use long-range coulombic forces, # comment out the two lines above and uncomment this line: # pair_style hybrid lj/charmm/coul/charmm 9.0 10.0 pair_modify mix arithmetic special_bonds amber } """ lines_init = [init_section] if lines_preamble and len(lines_preamble) > 0: lines_preamble += ['\n'] else: lines_preamble = [] output_lines = (lines_preamble + lines_prefix + ['\n'] + lines_atom_descr_new + ['\n'] + lines_mass_new + ['\n'] + lines_pair_new + ['\n'] + lines_bond_new + ['\n'] + lines_angle_new + ['\n'] + lines_dihedral_new + ['\n'] + lines_improper_new + ['\n'] + lines_init + ['\n'] + lines_suffix + ['\n']) return output_lines def ConvertAmber2Lt(object_name, lines): ip = 1 a, b = ExtractMassTextAB(lines, ip) lines_mass = lines[a:b] ip = b a, b = ExtractBondTextAB(lines, ip) lines_bond = lines[a:b] ip = b a, b = ExtractAngleTextAB(lines, ip) lines_angle = lines[a:b] ip = b a, b = ExtractDihedralTextAB(lines, ip) lines_dihedral = lines[a:b] ip = b a, b = ExtractImproperTextAB(lines, ip) lines_improper = lines[a:b] ip = b a, b = ExtractPairTextAB(lines, ip) lines_pair = lines[a:b] ip = b return ConvertAmberSections2Lt(object_name, lines_mass, lines_bond, lines_angle, lines_dihedral, lines_improper, lines_pair) def main(): # Inform the user what version of the software they are using sys.stderr.write(g_program_name + ' v' + g_version_str + ' ' + g_date_str + '\n') sys.stderr.write('WARNING: THIS IS EXPERIMENTAL SOFTWARE (2022-8-24)\n') try: # Now parse the arguments passed to the program (if any) ap = argparse.ArgumentParser() ap.add_argument('-i', '-in', '--in', dest='in_filename', required=False, help='name of the .FRCMOD or .DAT file you want to convert (eg "gaff2.lt". if unspecified, stdin is used)') ap.add_argument('-o', '-out', '--out', dest='out_filename', required=False, help='name of the LT file you want to create (if unspecified, stdout is used)') ap.add_argument('-name', '--name', dest='object_name', required=False, help='name of the object (force field) you want to create (eg. "GAFF2")') ap.add_argument('-mass', '-masses','--mass', '--masses', dest='filename_mass', required=False, help='name of a file containing an excerpt with only mass information') ap.add_argument('-bond', '-bonds','--bond', '--bonds', dest='filename_bond', required=False, help='name of a file containing an excerpt with only bond information') ap.add_argument('-angle', '-angles','--angle', '--angles', dest='filename_angle', required=False, help='name of a file containing an excerpt with only (3-body) angle information') ap.add_argument('-dihedral', '-dihedrals','--dihedral', '--dihedrals', dest='filename_dihedral', required=False, help='name of a file containing an excerpt with only (4-body) dihedral information') ap.add_argument('-improper', '-impropers','--improper', '--impropers', dest='filename_improper', required=False, help='name of a file containing an excerpt with only (4-body) improper information') ap.add_argument('-pair', '-pairs','--pair', '--pairs', dest='filename_pair', required=False, help='name of a file containing an excerpt with only pair (non-bonded) information') args = ap.parse_args() # Figure out the names of the LT file the user wants to create # (By default, this program will write to the terminal (sys.stdout).) if args.out_filename: out_file = open(args.out_filename, 'w') else: out_file = sys.stdout # Now figure out the names of the file(s) the user wants us to read if ((args.filename_mass and args.filename_mass != '') and (args.filename_bond and args.filename_bond != '') and (args.filename_angle and args.filename_angle != '') and (args.filename_dihedral and args.filename_dihedral != '') and (args.filename_improper and args.filename_improper != '') and (args.filename_pair and args.filename_pair != '')): with open(finename_mass, 'r') as f: lines_mass = f.readlines() with open(finename_bond, 'r') as f: lines_bond = f.readlines() with open(finename_angle, 'r') as f: lines_angle = f.readlines() with open(finename_dihedral, 'r') as f: lines_dihedral = f.readlines() with open(finename_improper, 'r') as f: lines_improper = f.readlines() with open(finename_pair, 'r') as f: lines_pair = f.readlines() else: # (By default, this program will read from the terminal (sys.stdin)) if args.in_filename: in_file = open(args.in_filename, 'r') else: in_file = sys.stdin lines = in_file.readlines() ip = 1 # keep track of how many lines we have parsed so far if args.in_filename: in_file.close() # Extract the mass information a, b = ExtractMassTextAB(lines, ip) lines_mass = lines[a:b] ip = b # Extract the bond information a, b = ExtractBondTextAB(lines, ip) lines_bond = lines[a:b] ip = b # Extract the angle information a, b = ExtractAngleTextAB(lines, ip) lines_angle = lines[a:b] ip = b # Extract the dihedral information a, b = ExtractDihedralTextAB(lines, ip) lines_dihedral = lines[a:b] ip = b # Extract the improper information a, b = ExtractImproperTextAB(lines, ip) lines_improper = lines[a:b] ip = b # Extract the pair information a, b = ExtractPairTextAB(lines, ip) lines_pair = lines[a:b] ip = b preamble = \ """#################################################################### # To use this, LAMMPS must be compiled with the EXTRA-MOLECULE package # (See here for details: https://docs.lammps.org/Build_package.html) ####################################################################### # This moltemplate (LT) file was generated automatically using """ \ + '# amber2lt.py ' + ' '.join(sys.argv[1:]) + \ """ ####################################################################### # USAGE SUGGESTIONS: # Suppose you named your force field "GAFF" (using amber2lt.py's "--name" # argument) and saved it in a file named "gaff.lt". Then, in order to create # molecules that use this force field, create a file for each type of molecule # (eg "benzene.lt") and use this format: # #---- "benzene.lt" file ----- # import "gaff.lt" # Benzene inherits GAFF { # write('Data Atoms') { # $atom:c1 $mol @atom:ca -0.115 -0.739 1.189 -0.00733 # $atom:c2 $mol @atom:ca -0.115 0.614 1.208 0.35167 # : : : # } # write("Data Bond List") { # $bond:b1 $atom:C1 $atom:C2 # : # } # } # # ------- How to generate molecule files (such as "benzene.lt") ------- # # You can try to generate these files manually, but you must be careful # to choose the correct @atom types for each atom (eg "@atom:ca"), # and you must obtain the atomic charge (column 4) by other means. (See below.) # # Recommended method: # # Use AmberTools to create a MOL2 file containing one of the molecules # you want to simulate. Suppose you use AmberTools to prepare a MOL2 file # containing a single benzene molecule (named "benzene.mol2") # and a corresponding FRCMOD file (named "benzene.frcmod"). Use: # # mol22lt.py --in benzene.mol2 --out benzene.lt --name Benzene \\ # --ff MyForceField --ff-file my_force_field.lt # amber2lt.py --in benzene.frcmod --name MyForceField >> my_force_field.lt # # ...The resulting "benzene.lt" file will have this format: # #---- "benzene.lt" file ----- # import "my_force_field.lt" # Benzene inherits MyForceField { # : # } # Repeat this for each different type of molecule you want in your simulation. # (If it is a molecule with multiple chains, do this for every chain.) # (If you want to start over, delete the "my_force_field.lt" file.) ####################################################################### """ output_lines = ConvertAmberSections2Lt(args.object_name, lines_mass, lines_bond, lines_angle, lines_dihedral, lines_improper, lines_pair, [preamble]) out_file.write(''.join(output_lines)) except (ValueError, InputError) as err: sys.stderr.write('\n\n' + str(err) + '\n') sys.exit(-1) if __name__ == '__main__': main() moltemplate-2.22.4/moltemplate/bonds_by_type.py000077500000000000000000000400651505070741300216730ustar00rootroot00000000000000#!/usr/bin/env python3 # Author: Andrew Jewett (jewett.aij at g mail) # License: MIT License (See LICENSE.md) # Copyright (c) 2013 """ bonds_by_type.py reads a LAMMPS data file (or an excerpt of a LAMMPS) data file containing bonded many-body interactions by atom type (and bond type), and generates a list of additional interactions in LAMMPS format consistent with those type (to the standard out). Typical Usage: bonds_by_type.py -atoms atoms.data \\ -bonds bonds.data \\ -bondsbytype bonds_by_type.data \\ > new_bonds.data """ g_program_name = __file__.split('/')[-1] # = 'bonds_by_type.py' g_date_str = '2020-11-04' g_version_str = '0.13.0' import sys try: from . import ttree_lex from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid except (ImportError, SystemError, ValueError): # not installed as a package import ttree_lex from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid import re def LookupBondTypes(bond_types, bond_ids, bond_pairs, lines_atoms, lines_bonds, lines_bondsbytype, atom_style, section_name, prefix='', suffix='', bond_ids_offset=0): # report_progress = False): """ LookupBondTypes() looks up bond types. Output: ...It looks up the corresponding type of each bond and store it in the "bond_types" list. (If the bond_ids were not specified by the user, generate them and store them in the bond_ids list.) Input (continued): This function requires: ...a list of bonded pairs of atoms stored in the lines_bonds variable (from the "Data Bond List" or "Data Bonds AtomId AtomId" sections) ...and a list of atom types stored in the lines_atoms variable (from the "Data Atoms" section) ...and a list of bond-types-as-a-function-of-atom-types stored in the lines_bondsbytype (from the "Data Bonds By Type" section) Generated bond_ids (if applicable) are of the form prefix + str(number) + suffix (where "number" begins at bond_ids_offset+1) """ column_names = AtomStyle2ColNames(atom_style) i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) atomids = [] atomtypes = [] atomids2types = {} for iv in range(0, len(lines_atoms)): line = lines_atoms[iv].strip() if '#' in line: icomment = line.find('#') line = (line[:icomment]).strip() if len(line) > 0: tokens = ttree_lex.SplitQuotedString(line) if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)): sys.stderr.write("\"" + line + "\"\n") raise(ttree_lex.InputError( 'Error not enough columns on line ' + str(iv + 1) + ' of \"Atoms\" section.')) tokens = ttree_lex.SplitQuotedString(line) atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid]) atomids.append(atomid) atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype]) atomtypes.append(atomtype) atomids2types[atomid] = atomtype assert(isinstance(bond_ids, list)) assert(isinstance(bond_types, list)) assert(isinstance(bond_pairs, list)) del bond_ids[:] del bond_types[:] del bond_pairs[:] for ie in range(0, len(lines_bonds)): line = lines_bonds[ie].strip() if '#' in line: icomment = line.find('#') line = (line[:icomment]).strip() if len(line) == 0: continue tokens = ttree_lex.SplitQuotedString(line) if section_name == "Data Bonds AtomId AtomId": if len(tokens) == 2: bondid_n = bond_ids_offset + len(bond_ids) + 1 bond_ids.append(prefix + str(bondid_n) + suffix) bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[0]), ttree_lex.EscCharStrToChar(tokens[1]))) else: raise(ttree_lex.InputError('Incorrect number of columns on line ' + str(ie + 1) + ' of \"' + section_name + '\" section.')) elif section_name == "Data Bond List": if len(tokens) == 3: bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0])) bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[1]), ttree_lex.EscCharStrToChar(tokens[2]))) else: raise(ttree_lex.InputError('Incorrect number of columns on line ' + str(ie + 1) + ' of \"' + section_name + '\" section.')) else: raise(ttree_lex.InputError('Internal Error (' + g_program_name + '): Unknown section name: \"' + section_name + '\"')) assert(len(bond_types) == 0) typepattern_to_coefftypes = [] for i in range(0, len(lines_bondsbytype)): line = lines_bondsbytype[i].strip() if '#' in line: icomment = line.find('#') line = (line[:icomment]).strip() if len(line) > 0: tokens = ttree_lex.SplitQuotedString(line) if (len(tokens) != 3): raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Bonds By Type\" section of data file.\n' 'Offending line:\n' + '\"' + line + '\"\n' 'Expected 3 columns\n')) coefftype = ttree_lex.EscCharStrToChar(tokens[0]) typepattern = [] for typestr in tokens[1:]: if ttree_lex.HasRE(typestr): regex_str = VarNameToRegex(typestr) typepattern.append(re.compile(regex_str)) else: typepattern.append(ttree_lex.EscCharStrToChar(typestr)) typepattern_to_coefftypes.append([typepattern, coefftype]) assert(len(bond_ids) == len(bond_pairs)) for ie in range(0, len(bond_ids)): bond_types.append(None) for ie in range(0, len(bond_ids)): bondid = bond_ids[ie] (atomid1, atomid2) = bond_pairs[ie] if atomid1 not in atomids2types: raise ttree_lex.InputError('Error: atom \"' + atomid1 + '\" not defined in \"Data Atoms\".\n' ' This usually happens when the user mistypes one of the names of the\n' ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' ' To find out where the mistake occured, search the \n' ' \"ttree_assignments.txt\" file for:\n' ' \"' + atomid1 + '\"\n') if atomid2 not in atomids2types: raise ttree_lex.InputError('Error: atom \"' + atomid2 + '\" not defined in \"Data Atoms\".\n' ' This usually happens when the user mistypes one of the names of the\n' ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' ' To find out where the mistake occured, search the \n' ' \"ttree_assignments.txt\" file for:\n' ' \"' + atomid2 + '\"\n') atomtype1 = atomids2types[atomid1] atomtype2 = atomids2types[atomid2] for typepattern, coefftype in typepattern_to_coefftypes: # use string comparisons to check if atom types match the pattern if (ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern) or ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern)): # ("MatchesAll()" defined in "ttree_lex.py") bond_types[ie] = coefftype for ie in range(0, len(bond_ids)): if not bond_types[ie]: (atomid1, atomid2) = bond_pairs[ie] atomtype1 = atomids2types[atomid1] atomtype2 = atomids2types[atomid2] raise ttree_lex.InputError('Error: No bond types defined for the bond between\n' ' atoms ' + atomid1 + ' (type ' + atomtype1 + ')\n' ' and ' + atomid2 + ' (type ' + atomtype2 + ')\n' '\n' ' (If you are using a force field, then it probably means that you made a\n' ' mistake choosing at least one of these two @atom types from the list\n' ' of available atom types supplied by the force field. To fix it, edit\n' ' the corresponding lines in the "Data Atoms" section of your LT file.)\n') def main(): sys.stderr.write(g_program_name + ' v' + g_version_str + ' ' + g_date_str + ' ') if sys.version < '3': sys.stderr.write(' (python version < 3)\n') else: sys.stderr.write('\n') try: fname_atoms = None fname_bond_list = None fname_bondsbytype = None section_name = 'Data Bond List' # (This will be replaced later.) atom_style = 'full' prefix = '' suffix = '' bond_lack_types = False argv = [arg for arg in sys.argv] # Loop over the remaining arguments not processed yet. # These arguments are specific to the lttree.py program # and are not understood by ttree.py: i = 1 while i < len(argv): #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') if ((argv[i].lower() == '-?') or (argv[i].lower() == '--?') or (argv[i].lower() == '-help') or (argv[i].lower() == '-help')): if i + 1 >= len(argv): sys.stdout.write(man_page_text + '\n') sys.exit(0) elif argv[i].lower() == '-atoms': if i + 1 >= len(argv): raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n' ' text which might appear in the "Atoms" section of a LAMMPS data file.\n') fname_atoms = argv[i + 1] del(argv[i:i + 2]) elif argv[i].lower() == '-bonds': if i + 1 >= len(argv): raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n' ' text which might appear in the "Bonds" section of a LAMMPS data file.\n') fname_bond_list = argv[i + 1] del(argv[i:i + 2]) elif argv[i].lower() == '-bond-list': if i + 1 >= len(argv): raise ttree_lex.InputError( 'Error: ' + argv[i] + ' flag should be followed by a file name\n') # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n' # ' text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n') fname_bond_list = argv[i + 1] section_name = "Data Bond List" del(argv[i:i + 2]) elif argv[i].lower() == '-bondsbytype': if i + 1 >= len(argv): raise ttree_lex.InputError( 'Error: ' + argv[i] + ' flag should be followed by a file name\n') # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n' # ' text which might appear in the "'+section_name+' By Type" section\n' # ' of a LAMMPS data file.\n') fname_bondsbytype = argv[i + 1] del(argv[i:i + 2]) elif ((argv[i].lower() == '-atom-style') or (argv[i].lower() == '-atom_style')): if i + 1 >= len(argv): raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a an atom_style name.\n' ' (Or single quoted string which includes a space-separated\n' ' list of column names.)\n') atom_style = argv[i + 1] del(argv[i:i + 2]) elif argv[i].lower() == '-prefix': if i + 1 >= len(argv): raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a prefix string\n' ' (a string you want to appear to the left of the integer\n' ' which counts the bonded interactions you have generated.)\n') prefix = argv[i + 1] del(argv[i:i + 2]) elif argv[i].lower() == '-suffix': if i + 1 >= len(argv): raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a suffix string\n' ' (a string you want to appear to the right of the integer\n' ' which counts the bonded interactions you have generated.)\n') prefix = argv[i + 1] del(argv[i:i + 2]) elif argv[i][0] == '-': raise ttree_lex.InputError('Error(' + g_program_name + '):\n' 'Unrecogized command line argument \"' + argv[i] + '\"\n') else: i += 1 if len(argv) != 1: # if there are more than 2 remaining arguments, problem_args = ['\"' + arg + '\"' for arg in argv[1:]] raise ttree_lex.InputError('Syntax Error(' + g_program_name + '):\n\n' ' Problem with argument list.\n' ' The remaining arguments are:\n\n' ' ' + (' '.join(problem_args)) + '\n\n' ' (The actual problem may be earlier in the argument list.)\n') bond_types = [] bond_ids = [] bond_pairs = [] fatoms = open(fname_atoms, 'r') fbonds = open(fname_bond_list, 'r') fbondsbytype = open(fname_bondsbytype, 'r') lines_atoms = fatoms.readlines() lines_bonds = fbonds.readlines() lines_bondsbytype = fbondsbytype.readlines() fatoms.close() fbonds.close() fbondsbytype.close() LookupBondTypes(bond_types, bond_ids, bond_pairs, lines_atoms, lines_bonds, lines_bondsbytype, atom_style, section_name, prefix='', suffix='') assert(len(bond_types) == len(bond_ids) == len(bond_pairs)) ie = 0 N = len(bond_types) for ie in range(0, N): sys.stdout.write(bond_ids[ie] + ' ' + bond_types[ie] + ' ' + bond_pairs[ie][0] + ' ' + bond_pairs[ie][1] + '\n') except (ValueError, ttree_lex.InputError) as err: sys.stderr.write('\n' + str(err) + '\n') sys.exit(-1) return if __name__ == "__main__": main() moltemplate-2.22.4/moltemplate/charge_by_bond.py000077500000000000000000000426751505070741300217710ustar00rootroot00000000000000#!/usr/bin/env python3 # Author: Andrew Jewett (jewett.aij at g mail) # License: MIT License (See LICENSE.md) # Copyright (c) 2017, California Institute of Technology # All rights reserved. g_program_name = __file__.split('/')[-1] # = 'charge_by_bond.py' g_date_str = '2020-11-04' g_version_str = '0.15.0' import sys import re from collections import defaultdict import re try: from . import ttree_lex from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid except (ImportError, SystemError, ValueError): # not installed as a package import ttree_lex from lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid def LookupChargePairs(chargebyatomid, # bond_ids, # bond_types, # bond_pairs, lines_atoms, lines_bonds, lines_bond_list, lines_chargebybond, atom_style, section_name, prefix='', suffix=''): # bond_ids_offset=0): # report_progress = False): """ LookupChargePairs() looks up partial-charge pair contributions from the types of atoms participating in a bond. Output: ...It looks up the corresponding change in the partial charges for each pair of atoms and stores this in the "chargebyatomid" dictionary. Input (continued): This function requires: ...a list of bonded pairs of atoms stored in the lines_bonds variable (from the "Data Bond List" or "Data Bonds AtomId AtomId" sections) ...and a list of atom types stored in the lines_atoms variable (from the "Data Atoms" section) ...and a list of charge-pairs-as-a-function-of-atom-types stored in the lines_chargebybond (from the "Data Bonds By Type" section) """ column_names = AtomStyle2ColNames(atom_style) i_atomid, i_atomtype, i_molid = ColNames2AidAtypeMolid(column_names) atomids = [] atomtypes = [] atomids2types = {} for iv in range(0, len(lines_atoms)): line = lines_atoms[iv].strip() if '#' in line: icomment = line.find('#') line = (line[:icomment]).strip() if len(line) > 0: tokens = ttree_lex.SplitQuotedString(line) if ((len(tokens) <= i_atomid) or (len(tokens) <= i_atomtype)): sys.stderr.write("\"" + line + "\"\n") raise(ttree_lex.InputError( 'Error not enough columns on line ' + str(iv + 1) + ' of \"Atoms\" section.')) tokens = ttree_lex.SplitQuotedString(line) atomid = ttree_lex.EscCharStrToChar(tokens[i_atomid]) atomids.append(atomid) atomtype = ttree_lex.EscCharStrToChar(tokens[i_atomtype]) atomtypes.append(atomtype) atomids2types[atomid] = atomtype #assert(isinstance(bond_ids, list)) #assert(isinstance(bond_types, list)) #assert(isinstance(bond_pairs, list)) #del bond_ids[:] #del bond_types[:] #del bond_pairs[:] bond_pairs = [] for ie in range(0, len(lines_bond_list)): line = lines_bond_list[ie].strip() if '#' in line: icomment = line.find('#') line = (line[:icomment]).strip() if len(line) == 0: continue tokens = ttree_lex.SplitQuotedString(line) if len(tokens) == 3: # bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0])) bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[1]), ttree_lex.EscCharStrToChar(tokens[2]))) else: raise(ttree_lex.InputError('Incorrect number of columns on line ' + str(ie + 1) + ' of \"' + section_name + '\" section.')) for ie in range(0, len(lines_bonds)): line = lines_bonds[ie].strip() if '#' in line: icomment = line.find('#') line = (line[:icomment]).strip() if len(line) == 0: continue tokens = ttree_lex.SplitQuotedString(line) if len(tokens) == 4: # bond_ids.append(ttree_lex.EscCharStrToChar(tokens[0])) # bond_types.append(ttree_lex.EscCharStrToChar(tokens[1])) bond_pairs.append((ttree_lex.EscCharStrToChar(tokens[2]), ttree_lex.EscCharStrToChar(tokens[3]))) else: raise(ttree_lex.InputError('Incorrect number of columns on line ' + str(ie + 1) + ' of \"' + section_name + '\" section.')) # for ie in range(0, len(lines_bonds_atomid_atomid)): # line = lines_bonds_atomid_atomid[ie].strip() # if '#' in line: # icomment = line.find('#') # line = (line[:icomment]).strip() # if len(line) == 0: # continue # tokens = ttree_lex.SplitQuotedString(line) # if len(tokens) == 2: # #bondid_n = bond_ids_offset + len(bond_ids) + 1 # #bond_ids.append(prefix+str(bondid_n)+suffix) # bond_pairs.append( (ttree_lex.EscCharStrToChar(tokens[0]), # ttree_lex.EscCharStrToChar(tokens[1])) ) # else: # raise(ttree_lex.InputError('Incorrect number of columns on line '+str(ie+1)+' of \"'+section_name+'\" section.')) #assert(len(bond_types) == 0) typepattern_to_chargepairs = [] warning_unassigned_chargepairs = None for i in range(0, len(lines_chargebybond)): line = lines_chargebybond[i].strip() if '#' in line: icomment = line.find('#') line = (line[:icomment]).strip() if len(line) > 0: tokens = ttree_lex.SplitQuotedString(line) if (len(tokens) != 4): raise(ttree_lex.InputError('Error: Wrong number of columns in the \"Charge Pairs By Type\" section of data file.\n' 'Offending line:\n' + '\"' + line + '\"\n' 'Expected 4 columns\n')) chargepair = (float(tokens[2]), float(tokens[3])) typepattern = [] for typestr in tokens[:2]: if ttree_lex.HasRE(typestr): regex_str = VarNameToRegex(typestr) typepattern.append(re.compile(regex_str)) else: typepattern.append(ttree_lex.EscCharStrToChar(typestr)) typepattern_to_chargepairs.append([typepattern, chargepair]) for atomid1, atomid2 in bond_pairs: if atomid1 not in atomids2types: raise ttree_lex.InputError('Error: atom \"' + atomid1 + '\" not defined in \"Data Atoms\".\n' ' This usually happens when the user mistypes one of the names of the\n' ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' ' To find out where the mistake occured, search the \n' ' \"ttree_assignments.txt\" file for:\n' ' \"' + atomid1 + '\"\n') if atomid2 not in atomids2types: raise ttree_lex.InputError('Error: atom \"' + atomid2 + '\" not defined in \"Data Atoms\".\n' ' This usually happens when the user mistypes one of the names of the\n' ' $atoms in either a \"Data Atoms\" or \"Data Bond List\" section.\n' ' To find out where the mistake occured, search the \n' ' \"ttree_assignments.txt\" file for:\n' ' \"' + atomid2 + '\"\n') atomtype1 = atomids2types[atomid1] atomtype2 = atomids2types[atomid2] found = False for typepattern, chargepair in typepattern_to_chargepairs: # use string comparisons to check if atom types match the pattern if ttree_lex.MatchesAll((atomtype1, atomtype2), typepattern): # ("MatchesAll()" defined in "ttree_lex.py") chargebyatomid[atomid1] += chargepair[0] chargebyatomid[atomid2] += chargepair[1] found = True elif ttree_lex.MatchesAll((atomtype2, atomtype1), typepattern): chargebyatomid[atomid1] += chargepair[1] chargebyatomid[atomid2] += chargepair[0] found = True if (not found) and (not warning_unassigned_chargepairs): warning_unassigned_chargepairs = (atomid1, atomid2) if warning_unassigned_chargepairs: sys.stderr.write('---------------------------------------------------------------------------\n' 'Warning: bonds found between atoms with no partial-charge rules.\n' ' This means that somewhere you are using a force-field\n' ' which assigns atomic charge according to the bonds these atoms\n' ' participate in, AND at least one pair of bonded atoms does NOT have\n' ' a rule defined to assign charges to that pair of atoms.\n' ' This can happen if there is a problem with the force-field file\n' ' OR if you are defining the charges for these atoms manually\n' ' In the later case, it is not a problem.\n' ' The first bond with this problem is between this pair of atoms:\n' ' ' + str(warning_unassigned_chargepairs[0]) + '\n' ' ' + str(warning_unassigned_chargepairs[1]) + '\n' '---------------------------------------------------------------------------\n') def main(): """ This is is a "main module" wrapper for invoking chargepairs_by_type.py as a stand alone program. This program: This program reads a LAMMPS data file (or an excerpt of a LAMMPS) data file containing bonded many-body interactions by atom type (and bond type), and generates a list of atom charges in LAMMPS input script format consistent with those types (to the standard out). Typical Usage: chargepairs_by_type.py -atoms atoms.data \\ -bonds bonds.data \\ -chargebybond chargepairs_by_type.data \\ > list_of_atom_charges.in """ ####### Main Code Below: ####### sys.stderr.write(g_program_name + ' v' + g_version_str + ' ' + g_date_str + ' ') if sys.version < '3': sys.stderr.write(' (python version < 3)\n') else: sys.stderr.write('\n') try: fname_atoms = None fname_bonds = None fname_bond_list = None fname_chargebybond = None section_name = 'Data Bond List' # (This will be replaced later.) atom_style = 'full' prefix = '' suffix = '' bond_lack_types = False argv = [arg for arg in sys.argv] # Loop over the remaining arguments not processed yet. # These arguments are specific to the lttree.py program # and are not understood by ttree.py: i = 1 while i < len(argv): #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') if ((argv[i].lower() == '-?') or (argv[i].lower() == '--?') or (argv[i].lower() == '-help') or (argv[i].lower() == '-help')): if i + 1 >= len(argv): sys.stdout.write(man_page_text + '\n') sys.exit(0) elif argv[i].lower() == '-atoms': if i + 1 >= len(argv): raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n' ' text which might appear in the "Atoms" section of a LAMMPS data file.\n') fname_atoms = argv[i + 1] del(argv[i:i + 2]) elif argv[i].lower() == '-bonds': if i + 1 >= len(argv): raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a file name containing lines of\n' ' text which might appear in the "Bonds" section of a LAMMPS data file.\n') fname_bonds = argv[i + 1] del(argv[i:i + 2]) elif argv[i].lower() == '-bond-list': if i + 1 >= len(argv): raise ttree_lex.InputError( 'Error: ' + argv[i] + ' flag should be followed by a file name\n') # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing lines of\n' # ' text which might appear in the "Bonds No Types" section of a LAMMPS data file.\n') fname_bond_list = argv[i + 1] section_name = "Data Bond List" del(argv[i:i + 2]) elif ((argv[i].lower() == '-chargebybond') or (argv[i].lower() == '-chargesbybond') or (argv[i].lower() == '-charge-by-bond') or (argv[i].lower() == '-charges-by-bond') or (argv[i].lower() == '-chargepairsbytype') or (argv[i].lower() == '-chargepairs-by-type') or (argv[i].lower() == '-charge-pairs-by-type')): if i + 1 >= len(argv): raise ttree_lex.InputError( 'Error: ' + argv[i] + ' flag should be followed by a file name\n') # raise ttree_lex.InputError('Error: '+argv[i]+' flag should be followed by a file name containing\n' # ' text which might appear in the "'+section_name+' By Type" section\n' # ' of a LAMMPS data file.\n') fname_chargebybond = argv[i + 1] del(argv[i:i + 2]) elif ((argv[i].lower() == '-atom-style') or (argv[i].lower() == '-atom_style')): if i + 1 >= len(argv): raise ttree_lex.InputError('Error: ' + argv[i] + ' flag should be followed by a an atom_style name.\n' ' (Or single quoted string which includes a space-separated\n' ' list of column names.)\n') atom_style = argv[i + 1] del(argv[i:i + 2]) elif argv[i][0] == '-': raise ttree_lex.InputError('Error(' + g_program_name + '):\n' 'Unrecogized command line argument \"' + argv[i] + '\"\n') else: i += 1 if len(argv) != 1: # if there are more than 2 remaining arguments, problem_args = ['\"' + arg + '\"' for arg in argv[1:]] raise ttree_lex.InputError('Syntax Error(' + g_program_name + '):\n\n' ' Problem with argument list.\n' ' The remaining arguments are:\n\n' ' ' + (' '.join(problem_args)) + '\n\n' ' (The actual problem may be earlier in the argument list.)\n') #bond_types = [] fatoms = open(fname_atoms, 'r') lines_bonds = [] lines_bond_list = [] fbonds = fbond_list = None try: if fname_bonds != None: fbonds = open(fname_bonds, 'r') lines_bonds = fbonds.readlines() fbonds.close() except IOError: pass try: if fname_bond_list != None: fbond_list = open(fname_bond_list, 'r') lines_bond_list = fbond_list.readlines() fbond_list.close() except IOError: pass if ((len(lines_bonds) == 0) and (len(lines_bond_list) == 0)): sys.stderr.write('Error(' + g_program_name + '): No bonds defined for this system\n' ' (This error may be a bug in moltemplate.)\n') fchargebybond = open(fname_chargebybond, 'r') lines_atoms = fatoms.readlines() lines_chargebybond = fchargebybond.readlines() fatoms.close() fchargebybond.close() chargebyatomid = defaultdict(float) LookupChargePairs(chargebyatomid, lines_atoms, lines_bonds, lines_bond_list, lines_chargebybond, atom_style, section_name) for atomid, charge in chargebyatomid.items(): sys.stdout.write(' set atom ' + str(atomid) + ' charge ' + str(charge) + '\n') except (ValueError, ttree_lex.InputError) as err: sys.stderr.write('\n' + str(err) + '\n') sys.exit(-1) if __name__ == "__main__": main() moltemplate-2.22.4/moltemplate/depreciated/000077500000000000000000000000001505070741300207225ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/depreciated/oplsaa_moltemplate.py000066400000000000000000000421451505070741300251640ustar00rootroot00000000000000#! /usr/bin/env python3 # # Author: Jason Lambert # (some additional corrections by Miguel Gonzalez, Yue Chun Chiu and others) # License: MIT License (See LICENSE.md) # Copyright (c) 2014 # # The purpose of this script is to create a moltemplate lt file for the oplsaa. # forcefield. This will assist researchers in building complex simulations using # this OPLS-UA and the OPLS-AA forcefields. __author__="Jason Lambert" # (some additional corrections by Miguel Gonzalez, Yue Chun Chiu, and Andrew Jewett) __version__="0.21" import sys import os from operator import itemgetter g_program_name = __file__.split('/')[-1] # First make a copy of the \"oplsaa.prm\" file # (which can be downloaded from the TINKER web site). # The lines in this file beginning with the word \"atoms\" should # define the atoms which you plan to put in your simulation. All other # lines beginning with the word \"atoms\" should be deleted. # (Leave the other sections of this file alone.) #""") if sys.version > '3': import io else: import cStringIO try: if sys.version < '2.7': raise Exception('Error: Using python '+sys.version+'\n'+ ' Alas, your version of python is too old.\n' ' You must upgrade to a newer version of python (2.7 or later).') except Exception as err: sys.stderr.write('\n\n'+str(err)+'\n') sys.exit(-1) #input data from file containing oplsaa force field parameters. try: f=open(sys.argv[1],"r") except: sys.stderr.write("Error: \n" " You need to specify a file name as an input argument:\n" " python oplsaa_moltemplate.py \n" " (or the file name is specified incorrectly)\n") sys.exit() sys.stderr.write(g_program_name+", version "+__version__+"\n" "Reading parameter file...\n") #output lt file g=open("oplsaa.lt","w") lines = f.readlines() # Ignore/Comment out lines before the "## Atom Type Definitions ##" section. for i in range(0, len(lines)): if (lines[i].find("## Atom Type Definitions ##") != -1): break else: lines[i] = '# ' + lines[i] # As of late 2014, there appear to be 906 atom types, but we don't assume this. # First try to infer out how many atom types there were in the original # oplsaa.prm file, or at least find an upper bound on the atom-type numbers. # (Keep track of the maximum value of the first column in the "atom" section.) max_atomType = 0 num_atomTypes = 0 for line in lines: # skip over text after a # comment character ic = line.find('#') if ic != -1: line = (line[:ic]).strip() else: line = line.strip() # now look for lines beginning with the word "atom" tokens = line.split() if ((len(tokens)>2) and (tokens[0] == "atom")): num_atomTypes += 1 if (int(tokens[1]) > max_atomType): max_atomType = int(tokens[1]) if num_atomTypes > 25: sys.stderr.write("\n" "(Note: If your computer freezes while running "+g_program_name+",\n" " it could be because you forgot to edit the .prm file.\n" " The original \"oplsaa.prm\" file distributed with TINKER has over 900 atom\n" " types. If you run "+g_program_name+" on this file, it may freeze or\n" " crash. Instead, run "+g_program_name+" on a SUBSET of the OPLS atoms\n" " relevant to your problem. To do that, delete the lines from the .prm\n" " file beginning with \"atom\" which you do not need.)\n\n") #temporary storage file atom_lookup={} #this dictionary contains all the atom ffid's as a key and the number of atoms with that key #atom=[[10000,10000] for i in range(906)] <- don't assume there are 906 atoms atom=[[-10000,-10000] for i in range(0,max_atomType+1)] #charge_by_type={} # lookup charge by atom type #vdw_by_type={} # lookup epsilon & sigma paramters by atom type charge_by_type=[0.0 for i in range(0,max_atomType+1)] # lookup charge by atom vdw_by_type=[(0.0,0.0) for i in range(0,max_atomType+1)] # lookup epsilon & sigma #atom is declared this way so for sorting purposes. #atom contains the following data upon allocation #atom[][0]=atom_id( Important for partial charges and non_bonded interactions) #atom[][1]=atom_ffid( Important for stretches, bending, torsions and impropers) #atom[][2]=atom_mass #atom[][3]=partial charge #atom[][4]=non_bonding sigma #atom[][5]=non_bonding epsilon #atom[][6]=atom comment bond=[] #bond contains the following data #bond[0]=atom 1 ffid #bond[1]=atom 2 ffid #bond[2]=bond spring constant(OPLS-aa compatible) #bond[3]=equilibrium bond distance(Angstrom) angle=[] #angle contains the following data #angle[0]=atom 1 ffid #angle[1]=atom 2 ffid #angle[2]=atom 3 ffid #angle[3]=spring constant #angle[4]=equilibrium angle (degrees) dihedral=[] #dihedral contains the following data #dihedral[0]=atom 1 ffid #dihedral[1]=atom 2 ffid #dihedral[2]=atom 3 ffid #dihedral[3]=atom 4 ffid #dihedral[4]=v1 #dihedral[5]=v2 #dihedral[6]=v3 #dihedral[7]=v4 improper=[] #improper[0]=atom 1 ffid #improper[1]=atom 2 ffid(central atom) #improper[2]=atom 3 ffid #improper[3]=atom 4 ffid #improper[4]=spring coefficient #improper[5]=equilibrium angle #This section gets all the parameters from the force field file for line in lines: # skip over text after a # comment character ic = line.find('#') if ic != -1: line = (line[:ic]).strip() else: line = line.strip() if line.find("atom") == 0: line=line.split() atom[int(line[1])-1]=[int(line[1]),int(line[2]),float(line[-2]), 0.0,0.0,0.0," ".join(line[3:-2])] elif line.find("vdw") == 0: line=line.split() #vdw_temp.append([float(line[1]),float(line[2]),float(line[3])]) if (int(line[1]) <= max_atomType): vdw_by_type[int(line[1])] = (float(line[2]),float(line[3])) elif line.find("bond") == 0: line=line.split() bond.append([int(line[1]),int(line[2]),float(line[3]),float(line[4])]) elif line.find("angle") == 0: line=line.split() angle.append([int(line[1]),int(line[2]),int(line[3]), float(line[4]),float(line[5])]) elif line.find("torsion") == 0: line=line.split() dihedral.append([int(line[1]),int(line[2]),int(line[3]),int(line[4]), float(line[5]),float(line[8]), float(line[11]), 0.0]) elif line.find("charge") == 0: line=line.split() #charge_temp.append([int(line[1]),float(line[2])]) if (int(line[1]) <= max_atomType): charge_by_type[int(line[1])] = float(line[2]) elif line.find("imptors") == 0: line=line.split() improper.append([int(line[1]), int(line[2]), int(line[3]), int(line[4]), float(line[5]), float(line[6])]) #if len(atom) > 600: # sys.stderr.write("WARNING: The number of atom types in your file exceeds 600\n" # " (You were supposed to edit out the atoms you don't need.\n" # " Not doing this may crash your computer.)\n" # "\n" # " Proceed? (Y/N): ") # reply = sys.stdin.readline() # if find(reply.strip().lower(), 'y') != 0: # exit(0) #adding the charge and Lennard Jones parameters to #to each atom type. #----------------------------------------------# system_is_charged = False for i in range(0,len(atom)): atom_type_num = atom[i][0] #q = charge_by_type.get(atomTypeNum) #if q: # atom[i][3] = q if atom_type_num != -10000: q = charge_by_type[atom_type_num] atom[i][3] = q if q != 0.0: # the system has some charged atoms system_is_charged = True for i in range(0,len(atom)): atom_type_num = atom[i][0] #vdw_params = vdw_by_type.get(atomTypeNum) #if vdw_params: # atom[i][4] = vdw_params[0] # atom[i][5] = vdw_params[1] if atom_type_num != -10000: vdw_params = vdw_by_type[atom_type_num] atom[i][4] = vdw_params[0] atom[i][5] = vdw_params[1] del(charge_by_type) del(vdw_by_type) if system_is_charged: pair_style = "lj/cut/coul/long" pair_style_params = "10.0 10.0" kspace_style = " kspace_style pppm 0.0001\n" else: pair_style = "lj/cut" pair_style_params = "10.0" kspace_style = "" pair_style_command = " pair_style hybrid "+pair_style+" "+pair_style_params+"\n" #----------------------------------------------------------# #begin writing content to lt file g.write("# NOTE: This file was created automatically using:\n" "# "+g_program_name+" \""+sys.argv[1]+"\"\n\n\n") g.write("OPLSAA {\n\n" ) #write out the atom masses #----------------------------------------------------------# g.write(" write_once(\"Data Masses\"){\n")#checked with gaff for i,x in enumerate(atom): if x[0] != -10000: g.write(" @atom:{} {} #{} partial charge={}\n".format( x[0],x[2],x[6],x[3])) g.write(" } #(end of atom masses)\n\n") #----------------------------------------------------------# #write out the pair coefficients #----------------------------------------------------------# g.write(" write_once(\"In Settings\"){\n")#checked with gaff for i,x in enumerate(atom): if x[0] != -10000: fmt = " pair_coeff @atom:{0} @atom:{0} "+pair_style+" {1} {2}\n" g.write(fmt.format(x[0],x[5],x[4])) g.write(" } #(end of pair coeffs)\n\n") g.write(" write_once(\"In Charges\"){\n")#checked with gaff for i,x in enumerate(atom): if x[0] != -10000: g.write(" set type @atom:{0} charge {1}\n".format(x[0],x[3])) g.write(" } #(end of atom charges)\n\n") #-----------------------------------------------------------# # This part of the code creates a lookup dictionary # that allows you to find every type of atom by its # force field id. force field id is the id number # relevant to bonds, angles, dihedrals, and impropers. # This greatly increases the speed of angle, bond, dihedral # and improper assignment. #------------------------------------------------------------# atom=sorted(atom,key=itemgetter(1)) atom_ffid=0 for x in atom: if x[1]==atom_ffid: atom_lookup[x[1]].append(x[0]) elif x[1]>atom_ffid: atom_lookup[x[1]]=[x[0]] atom_ffid=x[1] atom_lookup[0]=["*"] #-------------------------------------------------------------# #writing out the bond coefficients and bond parameters# #-------------------------------------------------------------# # First check if the atoms in system can potentially form bonds might_have_bonds = False for x in bond: for y in atom_lookup.get(x[0],[]): for z in atom_lookup.get(x[1],[]): might_have_bonds = True if might_have_bonds: h=open("temp.txt","w+") g.write(" write_once(\"In Settings\") {\n") index1=0 for x in bond: for y in atom_lookup.get(x[0],[]): for z in atom_lookup.get(x[1],[]): #g.write(" bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2]/2,x[3])) # Miguel Gonzales corrected this line to: g.write(" bond_coeff @bond:{}-{} harmonic {} {}\n".format(y,z,x[2],x[3])) h.write(" @bond:{0}-{1} @atom:{0} @atom:{1}\n".format(y,z)) g.write(" } #(end of bond_coeffs)\n\n") h.seek(0,0) g.write(" write_once(\"Data Bonds By Type\") {\n") for line in h.readlines(): g.write(line) g.write(" } #(end of bonds by type)\n\n") del(bond) h.close() #-----------------------------------------------------------# #writing out angle coefficients and angles by type.---------# #-----------------------------------------------------------# # First check if the atoms in system can potentially form angle interactions might_have_angles = False for x in angle: for y in atom_lookup.get(x[0],[]): for z in atom_lookup.get(x[1],[]): for u in atom_lookup.get(x[2],[]): might_have_angles = True if might_have_angles: h=open("temp.txt","w+") g.write(" write_once(\"Data Angles By Type\"){\n") for x in angle: for y in atom_lookup.get(x[0],[]): for z in atom_lookup.get(x[1],[]): for u in atom_lookup.get(x[2],[]): #print(y,z,u,x) #h.write(" angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3]/2.0,x[4])) # Miguel Gonzales corrected this line: h.write(" angle_coeff @angle:{}-{}-{} harmonic {} {}\n".format(y,z,u,x[3],x[4])) g.write(" @angle:{0}-{1}-{2} @atom:{0} @atom:{1} @atom:{2}\n".format(y,z,u)) g.write(" } #(end of angles by type)\n\n") h.seek(0,0) g.write(" write_once(\"In Settings\" ){\n") for line in h.readlines(): g.write(line) g.write(" } #(end of angle_coeffs)\n\n") del(angle) h.close() #----------------------------------------------------------# #writing dihedrals by type and dihedral coefficients-------# #----------------------------------------------------------# # First check if the atoms in system can potentially form dihedral interactions might_have_dihedrals = False for x in dihedral: for y in atom_lookup.get(x[0],[]): for z in atom_lookup.get(x[1],[]): for u in atom_lookup.get(x[2],[]): for v in atom_lookup.get(x[3],[]): might_have_dihedrals = True if might_have_dihedrals: h=open("temp.txt","w+") g.write(" write_once(\"Data Dihedrals By Type\") {\n") #print(atom_lookup) for x in dihedral: for y in atom_lookup.get(x[0],[]): for z in atom_lookup.get(x[1],[]): for u in atom_lookup.get(x[2],[]): for v in atom_lookup.get(x[3],[]): if x[0]!=0 and x[3]!=0: g.write(" @dihedral:{0}-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) h.write(" dihedral_coeff @dihedral:{}-{}-{}-{} opls {} {} {} {}\n".format(y,z,u,v,x[4],x[5],x[6],x[7])) elif x[0]==0 and x[3]!=0: g.write(" @dihedral:0-{1}-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format( y,z,u,v)) h.write(" dihedral_coeff @dihedral:0-{}-{}-{} opls {} {} {} {}\n".format(z,u,v,x[4],x[5],x[6],x[7])) elif x[0]==0 and x[3]==0: g.write(" @dihedral:0-{1}-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) #h.write(" dihedral_coeff @dihedral:0-{}-{}-0 harmonic {} {} {} {}\n".format(z,u,x[4],x[5],x[6],x[7])) h.write(" dihedral_coeff @dihedral:0-{}-{}-0 opls {} {} {} {}\n".format(z,u,x[4],x[5],x[6],x[7])) del(dihedral) g.write(" } #(end of Dihedrals by type)\n\n") h.seek(0,0) g.write(" write_once(\"In Settings\") {\n") for line in h.readlines(): g.write(line) g.write(" } #(end of dihedral_coeffs)\n\n") h.close() #-----------------------------------------------------------------------# #----writing out improper coefficients and impropers by type------------# #-----------------------------------------------------------------------# # First check if the atoms in system can potentially form improper interactions might_have_impropers = False for x in improper: for y in atom_lookup.get(x[0],[]): for z in atom_lookup.get(x[1],[]): for u in atom_lookup.get(x[2],[]): for v in atom_lookup.get(x[3],[]): might_have_impropers = True if might_have_impropers: h=open("temp.txt","w+") g.write(" write_once(\"Data Impropers By Type (opls_imp.py)\") {\n") for x in improper: for y in atom_lookup.get(x[0],[]): for z in atom_lookup.get(x[1],[]): for u in atom_lookup.get(x[2],[]): for v in atom_lookup.get(x[3],[]): # Notation: let I,J,K,L denote the atom types ("biotypes") # listed in the order they appear in the "oplsaa.prm" file. # (I think J and L are represented by "u" and "v" in the code here.) # It looks like the "oplsaa.prm" file distributed with tinker # treats the third atom ("K") as the central atom. # After checking the code, it appears that the improper angle is # calculated as the angle between the I,J,K and the J,K,L planes if x[0]==0 and x[1]==0 and x[3]==0: g.write(" @improper:0-0-{2}-0 @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) h.write(" improper_coeff @improper:0-0-{2}-0 harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180)) else: g.write(" @improper:0-0-{2}-{3} @atom:{0} @atom:{1} @atom:{2} @atom:{3}\n".format(y,z,u,v)) h.write(" improper_coeff @improper:0-0-{2}-{3} harmonic {4} {5} \n".format(y,z,u,v,x[4]/2,180)) g.write(" } #(end of impropers by type)\n\n") h.seek(0,0) g.write(" write_once(\"In Settings\") {\n") for line in h.readlines(): g.write(line) g.write(" } #(end of improp_coeffs)\n\n") h.close() #-----------------------------------------------------------------------# #This section writes out the input parameters required for an opls-aa simulation # lammps. g.write(" write_once(\"In Init\") {\n") g.write(" units real\n") g.write(" atom_style full\n") g.write(" bond_style hybrid harmonic\n") g.write(" angle_style hybrid harmonic\n") g.write(" dihedral_style hybrid opls\n") g.write(" improper_style hybrid harmonic\n") g.write(pair_style_command) g.write(" pair_modify mix geometric\n") g.write(" special_bonds lj/coul 0.0 0.0 0.5\n") g.write(kspace_style) g.write(" } #end of init parameters\n\n") g.write("} # OPLSAA\n") f.close() g.close() os.remove("temp.txt") sys.stderr.write("...finished.\n") moltemplate-2.22.4/moltemplate/dump2data.py000077500000000000000000002214141505070741300207130ustar00rootroot00000000000000#!/usr/bin/env python3 # -*- coding: utf-8 -*- # Author: Andrew Jewett # License: MIT License (See LICENSE.md) # Copyright (c) 2014 """ dump2data.py Extract dynamical degrees of freedom from a lammps DUMP file (from the stdin) and construct a new DATA file (to the stdout). A reference DATA file is needed (argument). basic usage ./dump2data.py orig_file.data < dump.lammpstrj > new_file.data (This extract last snapshot, uses "full" atom_style.) options: ./dump2data.py [-t t -atomstyle style] orig.data < dump.lammpstrj > new.data """ #g_program_name = 'dump2data.py' g_program_name = __file__.split('/')[-1] g_date_str = '2022-1-06' g_version_str = '0.62.0' import sys from collections import defaultdict from operator import itemgetter, attrgetter class InputError(Exception): def __init__(self, err_msg): self.err_msg = err_msg def __str__(self): return self.err_msg def ErrorLeader(infile, lineno): return '\"' + infile + '\", line ' + str(lineno) + ': ' class MiscSettings(object): def __init__(self): self.tstart = None self.tstop = None self.timestep_str = '' self.last_snapshot = False self.center_snapshot = False self.output_format = 'data' self.input_format = 'dump' self.multi = True self.skip_interval = 1 self.atom_type_intervals = [] self.atom_id_intervals = [] self.mol_id_intervals = [] self.scale = None self.in_coord_file_name = '' class AtomStyleSettings(object): def __init__(self): # The following new member data indicate which columns store # LAMMPS-specific information. # The next 6 members store keep track of the different columns # of the "Atoms" section of a LAMMPS data file: self.column_names = [] # <--A list of column names (optional) # <--A triplet of integers indicating which columns store coordinate data self.i_coords = [] # self.ii_coords= [] #<--A list of triplets of column indexes storing # coordinate data self.ii_vects = [] # <--A list of triplets of column indexes storing directional data # (such as dipole or ellipsoid orientations) self.i_atomid = None # <--An integer indicating which column has the atomid self.i_atomtype = None # <--An integer indicating which column has the atomtype self.i_molid = None # <--An integer indicating which column has the molid, if applicable class DataSettings(AtomStyleSettings): def __init__(self): AtomStyleSettings.__init__(self) self.contents = '' self.file_name = '' # Atom Styles in LAMMPS as of 2011-7-29 g_style_map = {'angle': ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'], 'atomic': ['atom-ID', 'atom-type', 'x', 'y', 'z'], 'body': ['atom-ID', 'atom-type', 'bodyflag', 'mass', 'x', 'y', 'z'], 'bond': ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'], 'charge': ['atom-ID', 'atom-type', 'q', 'x', 'y', 'z'], 'dipole': ['atom-ID', 'atom-type', 'q', 'x', 'y', 'z', 'mux', 'muy', 'muz'], 'dpd': ['atom-ID', 'atom-type', 'theta', 'x', 'y', 'z'], 'electron': ['atom-ID', 'atom-type', 'q', 'spin', 'eradius', 'x', 'y', 'z'], 'ellipsoid': ['atom-ID', 'atom-type', 'ellipsoidflag', 'density', 'x', 'y', 'z'], 'full': ['atom-ID', 'molecule-ID', 'atom-type', 'q', 'x', 'y', 'z'], 'line': ['atom-ID', 'molecule-ID', 'atom-type', 'lineflag', 'density', 'x', 'y', 'z'], 'meso': ['atom-ID', 'atom-type', 'rho', 'e', 'cv', 'x', 'y', 'z'], 'molecular': ['atom-ID', 'molecule-ID', 'atom-type', 'x', 'y', 'z'], 'peri': ['atom-ID', 'atom-type', 'volume', 'density', 'x', 'y', 'z'], 'smd': ['atom-ID', 'atom-type', 'molecule-ID' 'volume', 'mass', 'kernel-radius', 'contact-radius', 'x', 'y', 'z'], 'sphere': ['atom-ID', 'atom-type', 'diameter', 'density', 'x', 'y', 'z'], 'template': ['atom-ID', 'molecule-ID', 'template-index', 'template-atom', 'atom-type', 'x', 'y', 'z'], 'tri': ['atom-ID', 'molecule-ID', 'atom-type', 'triangleflag', 'density', 'x', 'y', 'z'], 'wavepacket': ['atom-ID', 'atom-type', 'charge', 'spin', 'eradius', 'etag', 'cs_re', 'cs_im', 'x', 'y', 'z'], 'hybrid': ['atom-ID', 'atom-type', 'x', 'y', 'z'], # The following styles were removed from LAMMPS as of 2012-3 'colloid': ['atom-ID', 'atom-type', 'x', 'y', 'z'], 'granular': ['atom-ID', 'atom-type', 'diameter', 'density', 'x', 'y', 'z']} def AtomStyle2ColNames(atom_style_string): atom_style_string = atom_style_string.strip() if len(atom_style_string) == 0: raise InputError('Error(dump2data): Invalid atom_style\n' ' (The atom_style command was followed by an empty string.)\n') atom_style_args = atom_style_string.split() atom_style = atom_style_args[0] hybrid_args = atom_style_args[1:] if (atom_style not in g_style_map): if (len(atom_style_args) >= 2): # If the atom_style_string includes at least 2 words, then we # interpret this as a list of the individual column names return atom_style_args else: raise InputError( 'Error(dump2data): Unrecognized atom_style: \"' + atom_style + '\"\n') if (atom_style != 'hybrid'): return g_style_map[atom_style] else: column_names = ['atom-ID', 'atom-type', 'x', 'y', 'z'] if (len(hybrid_args) == 0): raise InputError( 'Error(dump2data): atom_style hybrid must be followed by a sub_style.\n') for sub_style in hybrid_args: if (sub_style not in g_style_map): raise InputError( 'Error(dump2data): Unrecognized atom_style: \"' + sub_style + '\"\n') for cname in g_style_map[sub_style]: if cname not in column_names: column_names.append(cname) return column_names def ColNames2AidAtypeMolid(column_names): # Because of the diversity of ways that these # numbers are referred to in the LAMMPS documentation, # we have to be flexible and allow the user to refer # to these quantities in a variety of ways. # Hopefully this covers everything: i_atomid = None if 'atom-ID' in column_names: i_atomid = column_names.index('atom-ID') elif 'atom−ID' in column_names: # (− is the character used in the manual) i_atomid = column_names.index('atom−ID') elif 'atomID' in column_names: i_atomid = column_names.index('atomID') elif 'atomid' in column_names: i_atomid = column_names.index('atomid') elif 'id' in column_names: i_atomid = column_names.index('id') elif 'atom' in column_names: i_atomid = column_names.index('atom') elif '$atom' in column_names: i_atomid = column_names.index('$atom') else: raise InputError( 'Error(dump2data): List of column names lacks an \"atom-ID\"\n') i_atomtype = None if 'atom-type' in column_names: i_atomtype = column_names.index('atom-type') elif 'atom−type' in column_names: # (− hyphen character used in manual) i_atomtype = column_names.index('atom−type') elif 'atomtype' in column_names: i_atomtype = column_names.index('atomtype') elif 'type' in column_names: i_atomtype = column_names.index('type') elif '@atom' in column_names: i_atomtype = column_names.index('@atom') else: raise InputError( 'Error(dump2data): List of column names lacks an \"atom-type\"\n') i_molid = None if 'molecule-ID' in column_names: i_molid = column_names.index('molecule-ID') elif 'molecule−ID' in column_names: # (− hyphen character used in manual) i_molid = column_names.index('molecule−ID') elif 'moleculeID' in column_names: i_molid = column_names.index('moleculeID') elif 'moleculeid' in column_names: i_molid = column_names.index('moleculeid') elif 'molecule' in column_names: i_molid = column_names.index('molecule') elif 'molID' in column_names: i_molid = column_names.index('molID') elif 'molid' in column_names: i_molid = column_names.index('molid') elif 'mol' in column_names: i_molid = column_names.index('mol') elif '$mol' in column_names: i_molid = column_names.index('$mol') else: pass # some atom_types do not have a valid molecule-ID return i_atomid, i_atomtype, i_molid def ColNames2Coords(column_names): """ Which of the columns correspond to coordinates which must be transformed using rigid-body (affine: rotation + translation) transformations? This function outputs a list of lists of triplets of integers. """ i_x = None i_y = None i_z = None if 'x' in column_names: i_x = column_names.index('x') if 'y' in column_names: i_y = column_names.index('y') if 'z' in column_names: i_z = column_names.index('z') if (((i_x != None) != (i_y != None)) or ((i_y != None) != (i_z != None)) or ((i_z != None) != (i_x != None))): raise InputError( 'Error(dump2data): columns must include \"x\", \"y\", and \"z\".\n') return [[i_x, i_y, i_z]] def ColNames2Vects(column_names): """ Which of the columns correspond to coordinates which must be transformed using rotations? Some coordinates like dipole moments and ellipsoid orientations should only be rotated (not translated). This function outputs a list of lists of triplets of integers. """ vects = [] i_mux = None i_muy = None i_muz = None if 'mux' in column_names: i_mux = column_names.index('mux') if 'muy' in column_names: i_muy = column_names.index('muy') if 'muz' in column_names: i_muz = column_names.index('muz') if (((i_mux != None) != (i_muy != None)) or ((i_muy != None) != (i_muz != None)) or ((i_muz != None) != (i_mux != None))): raise InputError( 'Error(dump2data): custom atom_style list must define mux, muy, and muz or none.\n') if i_mux != None: vects.append([i_mux, i_muy, i_muz]) i_quati = None i_quatj = None i_quatk = None if 'quati' in column_names: i_quati = column_names.index('quati') if 'quatj' in column_names: i_quatj = column_names.index('quatj') if 'quatk' in column_names: i_quatk = column_names.index('quatk') if (((i_quati != None) != (i_quatj != None)) or ((i_quatj != None) != (i_quatk != None)) or ((i_quatk != None) != (i_quati != None))): raise InputError( 'Error(dump2data): custom atom_style list must define quati, quatj, and quatk or none.\n') if i_quati != None: vects.append([i_quati, i_quatj, i_quatk]) return vects def Str2IntervalUnion(s): """ Convert strings like '1-3,5,9-7' into [[1,3],[5,5],[9,7]] """ try: tokens = s.split(',') intervals = [] for token in tokens: a_str = token b_str = token i_separator = token.find('-') if i_separator == -1: i_separator = token.find('*') if i_separator == -1: i_separator = token.find(':') if i_separator != -1: a_str = token[:i_separator] b_str = token[i_separator+1:] if (len(a_str) == 0) or (a_str in ('-','*',':')): a = 0 else: a = int(a_str) if (len(b_str) == 0) or (b_str in ('-','*',':')): b = 0 else: b = int(b_str) intervals.append((a,b)) return intervals except (ValueError) as err: sys.stderr.write('Error: Incorrect format in numeric interval: "'+s+'"\n') sys.exit(-1) def ParseArgs(argv, misc_settings, data_settings, warning_strings=None): """ Read the arguments passed to the program through the command-line, and store results in misc_settings and data_settings. """ # Loop over the remaining arguments not processed yet. # These arguments are specific to the lttree.py program # and are not understood by this program. i = 1 while i < len(argv): #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') if ((argv[i].lower() == '-atomstyle') or (argv[i].lower() == '-atom_style') or (argv[i].lower() == '-atom-style')): in_init = [] if i + 1 >= len(argv): raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by a an atom_style name.\n' ' (Or single quoted string which includes a space-separated\n' ' list of column names.)\n') data_settings.column_names = AtomStyle2ColNames(argv[i + 1]) sys.stderr.write(' \"Atoms\" column format:\n') sys.stderr.write( ' ' + (' '.join(data_settings.column_names)) + '\n') # ColNames2Coords() and ColNames2Vects() generate lists of # triplets of integers, storing the column numbers containing # x, y, and z coordinate values, and vx,vy,vz direction vectors. data_settings.ii_vects = ColNames2Vects(data_settings.column_names) ii_coords = ColNames2Coords(data_settings.column_names) # This program assumes that there is only one coordinate triplet # (x,y,z) for each atom. Hence we assume that len(ii_coords)==1 assert(len(ii_coords) == 1) data_settings.i_coords = ii_coords[0] # Now figure out which columns correspond to atomid, atomtype, # molid data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid( data_settings.column_names) del(argv[i:i + 2]) elif (argv[i].lower() == '-icoord'): if i + 1 >= len(argv): raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers\n' ' corresponding to column numbers for coordinates in\n' ' the \"Atoms\" section of a LAMMPS data file.\n') ilist = argv[i + 1].split() if (len(ilist) % 3) != 0: raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers.\n' ' This is usually a list of 3 intebers, but it can contain more.\n' ' The number of cooridnate columns must be divisible by 3,\n' ' (even if the simulation is in 2 dimensions)\n') #ii_coords = [] # for i in range(0, len(ilist)/3): # cols = [ilist[3*i]+1, ilist[3*i+1]+1, ilist[3*i+2]+1] # ii_coords.append(cols) # if ((len(ii_coords) != 0) or (len(ii_coords[0]) != 3)): # raise InputError('Error(dump2data): Argument \"'+argv[i]+'\" must be followed by exactly 3 integers.\n') data_settings.i_coords = ilist if (len(i_coords) != 3): raise InputError('Error(dump2data): Argument \"' + argv[i] + '\" must be followed by exactly 3 integers.\n') data_settings.i_coords = ii_coords[0] del(argv[i:i + 2]) elif (argv[i].lower() == '-ivect'): if i + 1 >= len(argv): raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers\n' ' corresponding to column numbers for direction vectors in\n' ' the \"Atoms\" section of a LAMMPS data file.\n') ilist = argv[i + 1].split() if (len(ilist) % 3) != 0: raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by list of integers.\n' ' This is usually a list of 3 intebers, but it can contain more.\n' ' The number of cooridnate columns must be divisible by 3,\n' ' (even if the simulation is in 2 dimensions)\n') data_settings.ii_vects = [] for i in range(0, len(ilist) / 3): cols = [ilist[3 * i] + 1, ilist[3 * i + 1] + 1, ilist[3 * i + 2] + 1] setting.ii_vects.append(cols) # This should override any earlier settings as a result of the # -atomstyle argument. So you can specify a custom list of column # names using -atomstyle "list of column names", and then afterwards # specify which of these columns correspond to direction vectors # using the "-ivect" command line argument later on. # This way, in theory you should be able to read columns from # new custom atom-styles that have not been invented yet. # (Although I haven't tested this.) del(argv[i:i + 2]) # i_atomid is not really needed for this program, but I load it anyway elif ((argv[i].lower() == '-iatomid') or (argv[i].lower() == '-iid') or (argv[i].lower() == '-iatom-id')): if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer\n' ' (>=1) indicating which column in the \"Atoms\" section of a\n' ' LAMMPS data file contains the atom id number (typically 1).\n' ' (This argument is unnecessary if you use the -atomstyle argument.)\n') i_atomid = int(argv[i + 1]) - 1 del(argv[i:i + 2]) # i_atomtype is not really needed for this program, but I load it # anyway elif ((argv[i].lower() == '-iatomtype') or (argv[i].lower() == '-itype') or (argv[i].lower() == '-iatom-type')): if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer\n' ' (>=1) indicating which column in the \"Atoms\" section of a\n' ' LAMMPS data file contains the atom type.\n' ' (This argument is unnecessary if you use the -atomstyle argument.)\n') i_atomtype = int(argv[i + 1]) - 1 del(argv[i:i + 2]) # i_molid is not really needed for this program, but I load it anyway elif ((argv[i].lower() == '-imolid') or (argv[i].lower() == '-imol') or (argv[i].lower() == '-imol-id') or (argv[i].lower() == '-imoleculeid') or (argv[i].lower() == '-imolecule-id')): if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer\n' ' (>=1) indicating which column in the \"Atoms\" section of a\n' ' LAMMPS data file contains the molecule id number.\n' ' (This argument is unnecessary if you use the -atomstyle argument.)\n') del(argv[i:i + 2]) # Which snapshot do we want? elif (argv[i].lower() == '-t'): if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer indicating\n' ' the snapshot you want to extract from the dump file (trajectory).\n' ' This integer should match the timestep corresponding to the snapshot\n' ' whose coordinates you wish to extract.\n') misc_settings.timestep_str = argv[i + 1] del(argv[i:i + 2]) misc_settings.multi = False misc_settings.last_snapshot = False elif (argv[i].lower() == '-tstart'): if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an integer indicating\n' ' the first snapshot you want to extract from the dump file (trajectory).\n' ' This integer should match the timestep corresponding to the snapshot\n' ' (after which) you wish to extract coordinates.\n') misc_settings.tstart = float(argv[i + 1]) del(argv[i:i + 2]) misc_settings.multi = True elif (argv[i].lower() == '-tstop'): if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): raise InputError('Error(dump2data): ' + argv[i] + ' flag should be followed by an number indicating\n' ' the first snapshot you want to extract from the dump file (trajectory).\n' ' Snapshots after this timestep will be ignored.\n') misc_settings.tstop = float(argv[i + 1]) del(argv[i:i + 2]) misc_settings.multi = True elif (argv[i].lower() == '-center'): misc_settings.center_snapshot = True del(argv[i:i + 1]) elif ((argv[i].lower() == '-raw') or (argv[i].lower() == '-rawout')): misc_settings.output_format = 'raw' del(argv[i:i + 1]) elif (argv[i].lower() == '-rawin'): misc_settings.input_format = 'raw' misc_settings.multi = False del(argv[i:i + 1]) elif ((argv[i].lower() == '-xyz') or (argv[i].lower() == '-xyz-type') or (argv[i].lower() == '-xyzout')): misc_settings.output_format = 'xyz' del(argv[i:i + 1]) elif (argv[i].lower() == '-xyz-id'): misc_settings.output_format = 'xyz-id' del(argv[i:i + 1]) elif (argv[i].lower() == '-xyz-mol'): misc_settings.output_format = 'xyz-mol' del(argv[i:i + 1]) elif (argv[i].lower() == '-xyz-type-mol'): misc_settings.output_format = 'xyz-type-mol' del(argv[i:i + 1]) elif (argv[i].lower() == '-xyzin'): misc_settings.input_format = 'xyz' misc_settings.multi = False del(argv[i:i + 1]) elif (argv[i].lower() == '-multi'): misc_settings.multi = True del(argv[i:i + 1]) elif (argv[i].lower() == '-last'): misc_settings.last_snapshot = True misc_settings.multi = False del(argv[i:i + 1]) elif (argv[i].lower() == '-interval'): misc_settings.skip_interval = int(argv[i + 1]) del(argv[i:i + 2]) elif (argv[i].lower() == '-scale'): misc_settings.scale = float(argv[i + 1]) del(argv[i:i + 2]) elif (argv[i].lower() == '-id'): misc_settings.atom_id_intervals += Str2IntervalUnion(argv[i+1]) del(argv[i:i + 2]) elif (argv[i].lower() == '-type'): misc_settings.atom_type_intervals += Str2IntervalUnion(argv[i+1]) del(argv[i:i + 2]) elif (argv[i].lower() == '-mol'): misc_settings.mol_id_intervals += Str2IntervalUnion(argv[i+1]) del(argv[i:i + 2]) elif ((argv[i].lower() == '-in') or (argv[i].lower() == '-dump')): misc_settings.in_coord_file_name = argv[i+1] del(argv[i:i + 2]) elif ((argv[i][0] == '-') and (__name__ == "__main__")): raise InputError( 'Error(dump2data): Unrecogized command line argument \"' + argv[i] + '\"\n') else: i += 1 usage_examples = \ """ Typical usage: dump2data.py orig_file.data < dump.lammpstrj > new_file.data (This extracts last snapshot, uses "full" atom_style.) Additional options: dump2data.py -t t -atomstyle style orig.data < dump.lammpstrj > new.data """ # if __name__ == "__main__": if (len(argv) > 2): # if there are more than 2 remaining arguments, # AND # no other function will process the remaining argument list # (ie. if __name__ == "__main__") # THEN raise InputError(' ----\n' 'ERROR(dump2data): You have too many arguments (or unrecognized arguments):\n' ' \"' + (' '.join(argv)) + '\"\n' ' ----\n' + usage_examples) elif (len(argv) < 2): if misc_settings.output_format == 'data': raise InputError(' ----\n' 'ERROR(dump2data): Problem with argument list:\n' ' Expected a LAMMPS .data file as an argument.\n' ' ----\n' + usage_examples) else: in_data_file = open(argv[1], 'r') data_settings.file_name = argv[1] data_settings.contents = in_data_file.readlines() in_data_file.close() # end of if-then statement for "if __name__ == "__main__"" if len(data_settings.i_coords) == 0: if warning_strings != None: warning_strings.append( 'WARNING(dump2data): atom_style unknown. (Use -atomstyle style. Assuming \"full\")') warn_atom_style_unspecified = True # The default atom_style is "full" data_settings.column_names = AtomStyle2ColNames('full') ii_coords = ColNames2Coords(data_settings.column_names) # This program assumes that there is only one coordinate triplet # (x,y,z) for each atom. Hence we assume that len(ii_coords)==1 assert(len(ii_coords) == 1) data_settings.i_coords = ii_coords[0] data_settings.ii_vects = ColNames2Vects(data_settings.column_names) data_settings.i_atomid, data_settings.i_atomtype, data_settings.i_molid = ColNames2AidAtypeMolid( data_settings.column_names) # sys.stderr.write('########################################################\n' # '## WARNING: atom_style unspecified ##\n' # '## --> \"Atoms\" column data has an unknown format. ##\n' # '## Assuming atom_style = \"full\" ##\n' # '########################################################\n' # '## To specify the \"Atoms\" column format you can: ##\n' # '## 1) Use the -atom_style \"STYLE\" argument ##\n' # '## where \"STYLE\" is a string indicating a LAMMPS ##\n' # '## atom_style, including hybrid styles.(Standard ##\n' # '## atom styles defined in 2011 are supported.) ##\n' # '## 2) Use the -atom_style \"COL_LIST\" argument ##\n' # '## where \"COL_LIST" is a quoted list of strings ##\n' # '## indicating the name of each column. ##\n' # '## Names \"x\",\"y\",\"z\" are interpreted as ##\n' # '## atomic coordinates. \"mux\",\"muy\",\"muz\" ##\n' # '## and \"quati\",\"quatj\",\"quatk\" are ##\n' # '## interpreted as direction vectors. ##\n' # '## 3) Use the -icoord \"cx cy cz...\" argument ##\n' # '## where \"cx cy cz\" is a list of integers ##\n' # '## indicating the column numbers for the x,y,z ##\n' # '## coordinates of each atom. ##\n' # '## 4) Use the -ivect \"cmux cmuy cmuz...\" argument ##\n' # '## where \"cmux cmuy cmuz...\" is a list of ##\n' # '## integers indicating the column numbers for ##\n' # '## the vector that determines the direction of a ##\n' # '## dipole or ellipsoid (ie. a rotateable vector).##\n' # '## (More than one triplet can be specified. The ##\n' # '## number of entries must be divisible by 3.) ##\n' # '## 5) Include a ##\n' # '## write(\"in_init.txt\"){atom_style ...} ##\n' # '## statement in your .ttree file. ##\n' # '########################################################\n') def GetIntAtomID(pair): return int(pair[0]) def WriteSnapshotToData(out_file, descr_str, misc_settings, data_settings, dump_column_names, natoms, coords, coords_ixiyiz, vects, velocities, atomtypes, molids, xlo_str, xhi_str, ylo_str, yhi_str, zlo_str, zhi_str, xy_str, xz_str, yz_str): """ Open a data file. Read the LAMMPS DATA file line by line. When the line contains information which is also in the dump file, replace that information with information from the dump file. (Information from a dump file is stored in the arguments to this function.) The resulting file also has LAMMPS DATA format. """ section = '' firstline = True for line_orig in data_settings.contents: ic = line_orig.find('#') if ic != -1: line = line_orig[:ic] else: line = line_orig line = line.strip() if firstline: # Construct a new descriptive header line: if descr_str != None: line = descr_str firstline = False if (len(line) > 0): # The initial section (section='') is assumed to be # the "LAMMPS Description" section. This is where the # box boundaries are specified. if section == '': tokens = line.split() if ((len(tokens) >= 2) and ((tokens[-2] == 'xlo') and (tokens[-1] == 'xhi')) and ((xlo_str != None) and (xhi_str != None))): tokens[0] = xlo_str tokens[1] = xhi_str line = ' '.join(tokens) elif ((len(tokens) >= 2) and ((tokens[-2] == 'ylo') and (tokens[-1] == 'yhi')) and ((ylo_str != None) and (yhi_str != None))): tokens[0] = ylo_str tokens[1] = yhi_str line = ' '.join(tokens) elif ((len(tokens) >= 2) and ((tokens[-2] == 'zlo') and (tokens[-1] == 'zhi')) and ((zlo_str != None) and (zhi_str != None))): tokens[0] = zlo_str tokens[1] = zhi_str line = ' '.join(tokens) elif ((len(tokens) >= 3) and ((tokens[-3] == 'xy') and (tokens[-2] == 'xz') and (tokens[-1] == 'yz')) and ((xy_str != None) and (xz_str != None) and (yz_str != None))): tokens[0] = xy_str tokens[1] = xz_str tokens[2] = yz_str line = ' '.join(tokens) if (line in set(['Masses', 'Velocities', 'Atoms', 'Ellipsoids', 'Bond Coeffs', 'Angle Coeffs', 'Dihedral Coeffs', 'Improper Coeffs', 'Bonds', 'Angles', 'Dihedrals', 'Impropers'])): section = line else: if (section == 'Atoms'): tokens = line.split() atomid = tokens[0] # update the atomtype and molID # (which may change during the simulation) if atomtypes: tokens[data_settings.i_atomtype] = atomtypes[atomid] if molids and data_settings.i_molid: tokens[data_settings.i_molid] = molids[atomid] if atomid in coords: # Loop over all of the vector degrees of # freedom of the particle, excluding coords # (for example: mu_x, mu_y, mu_z, # or quat_i, quat_j, quat_k) # In principle, depending on the atom_style, # there could be multiple vectors per atom. for I in range(0, len(data_settings.ii_vects)): i_vx = data_settings.ii_vects[I][0] i_vy = data_settings.ii_vects[I][1] i_vz = data_settings.ii_vects[I][2] if atomid in vects: vxvyvz = vects[atomid][I] assert((type(vxvyvz) is tuple) and (len(vxvyvz) == 3)) if ((i_vx >= len(tokens)) or (i_vy >= len(tokens)) or (i_vz >= len(tokens))): raise InputError('Error(dump2data): Atom style incompatible with data file.\n' ' Specify the atom_style using -atomstyle style.\n') # Replace the vector components with numbers # from the dump file tokens[i_vx] = vxvyvz[0] tokens[i_vy] = vxvyvz[1] tokens[i_vz] = vxvyvz[2] else: if (dump_column_names and (data_settings.column_names[i_vx] not in dump_column_names)): raise InputError('Error(dump2data): You have a vector coordinate in your DATA file named \"' + data_settings.column_names[i_vx] + '\"\n' ' However there are no columns with this name in your DUMP file\n' ' (or the column was not in the expected place).\n' ' Hence, the atom styles in the dump and data files do not match.') # Now loop over the coordinates of each atom. # for I in range(0,len(data_settings.ii_coords)): # xyz = coords[atomid][I] # THIS LOOP IS SILLY. # EACH ATOM ONLY HAS ONE SET OF X,Y,Z # COORDINATES. COMMENTING OUT THIS LOOP: # i_x = data_settings.ii_coords[I][0] # i_y = data_settings.ii_coords[I][1] # i_z = data_settings.ii_coords[I][2] # USING THIS INSTEAD: xyz = coords[atomid] i_x = data_settings.i_coords[0] i_y = data_settings.i_coords[1] i_z = data_settings.i_coords[2] if ((i_x >= len(tokens)) or (i_y >= len(tokens)) or (i_z >= len(tokens))): raise InputError('Error(dump2data): Atom style incompatible with data file.\n' ' Specify the atom_style using -atomstyle style.\n') # Replace the coordinates with coordinates from # the dump file into tokens[i_x]... tokens[i_x] = str(xyz[0]) tokens[i_y] = str(xyz[1]) tokens[i_z] = str(xyz[2]) # Are there there any integer coords # (ix, iy, iz) in the dump file? if coords_ixiyiz and coords_ixiyiz[atomid]: assert(len(coords_ixiyiz[atomid]) == 3) # Integer coords stored in the DATA file too? if len(tokens) == len(data_settings.column_names)+3: # Then replace the last 3 columns of the # line in the data file with: ix iy iz tokens[-3] = coords_ixiyiz[atomid][0] tokens[-2] = coords_ixiyiz[atomid][1] tokens[-1] = coords_ixiyiz[atomid][2] else: if (not misc_settings.center_snapshot): # Append them to the end of the line: tokens.append(coords_ixiyiz[atomid][0]) tokens.append(coords_ixiyiz[atomid][1]) tokens.append(coords_ixiyiz[atomid][2]) else: # If there are no ixiyiz columns in this snapshot # then don't include them in the data file either. if len(tokens) == len(data_settings.column_names)+3: del tokens[-3:] # Now finally paste all the tokens together: line = ' '.join(tokens) elif (section == 'Velocities'): tokens = line.split() atomid = tokens[0] if atomid in velocities: vxvyvz = velocities[atomid] if len(tokens) < 4: raise InputError( 'Error(dump2data): Not enough columns in the \"Velocities\" file.\n') # Replace the coordinates with coordinates from # the dump file into tokens[i_x]... tokens[1] = str(vxvyvz[0]) tokens[2] = str(vxvyvz[1]) tokens[3] = str(vxvyvz[2]) # Now finally paste all the tokens together: line = ' '.join(tokens) elif section == '': # If section == '', then we are in the Header section # of the DATA file. In that case, the modifications that # were made to that line were handled earlier, and there # is nothing left to do here. pass else: # If we are not in one of the sections containing # data that comes from the dump file (eg 'Atoms', # 'Velocities'), then copy the text directly from # the original data file without modification. # Since "line" has any comments and whitespace removed, # replace it with "line_orig" which has everything. line = line_orig.rstrip('\n') out_file.write(line + '\n') return class SnapshotData(object): """ Convert the lines of text in a LAMMPS "dump" file corresponding to a single snapshot (a.k.a. frame, save-point), and store them in separate variables containing to the coordinates, atom types, molecule-ID numbers, etc... of the atoms at that moment in the simulation. """ def __init__(self, lines=[], misc_settings=None, data_settings=None): self.dump_column_names = [] self.coords = defaultdict(list) self.coords_ixiyiz = defaultdict(list) self.vects = defaultdict(list) self.velocities = defaultdict(list) self.atomtypes = defaultdict(list) self.molids = defaultdict(list) self.xlo_str = self.xhi_str = None self.ylo_str = self.yhi_str = None self.zlo_str = self.zhi_str = None self.xy_str = self.xz_str = self.yz_str = None self.natoms = -1 self.timestep_str = '' i_atomid = i_atomtype = i_molid = -1 i_x = i_y = i_z = i_xu = i_yu = i_zu = -1 i_xs = i_ys = i_zs = i_xsu = i_ysu = i_zsu = -1 for line in lines: line = line.strip() if (line.find('ITEM:') == 0): section = line if (section.find('ITEM: ATOMS ') == 0): self.dump_column_names = line[12:].split() i_atomid, i_atomtype, i_molid = \ ColNames2AidAtypeMolid(self.dump_column_names) #ii_coords = ColNames2Coords(self.dump_column_names) x_already_unwrapped = False y_already_unwrapped = False z_already_unwrapped = False if 'x' in self.dump_column_names: i_x = self.dump_column_names.index('x') elif 'xu' in self.dump_column_names: i_xu = self.dump_column_names.index('xu') x_already_unwrapped = True elif 'xs' in self.dump_column_names: i_xs = self.dump_column_names.index('xs') elif 'xsu' in self.dump_column_names: i_xsu = self.dump_column_names.index('xsu') x_already_unwrapped = True else: raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"x\" column.\n' + ' (excerpt below)\n' + line) if 'y' in self.dump_column_names: i_y = self.dump_column_names.index('y') elif 'yu' in self.dump_column_names: i_yu = self.dump_column_names.index('yu') y_already_unwrapped = True elif 'ys' in self.dump_column_names: i_ys = self.dump_column_names.index('ys') elif 'ysu' in self.dump_column_names: i_ysu = self.dump_column_names.index('ysu') y_already_unwrapped = True else: raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"y\" column.\n' + ' (excerpt below)\n' + line) if 'z' in self.dump_column_names: i_z = self.dump_column_names.index('z') elif 'zu' in self.dump_column_names: i_zu = self.dump_column_names.index('zu') z_already_unwrapped = True elif 'zs' in self.dump_column_names: i_zs = self.dump_column_names.index('zs') elif 'zsu' in self.dump_column_names: i_zsu = self.dump_column_names.index('zsu') z_already_unwrapped = True else: raise InputError('Error(dump2data): \"ATOMS\" section of dump file lacks a \"z\" column.\n' + ' (excerpt below)\n' + line) ii_vects = ColNames2Vects(self.dump_column_names) if (len(ii_vects) != len(data_settings.ii_vects)): raise InputError('Error(dump2data): atom styles in data and dump files differ.\n' ' Some needed columns from the atom_styles are missing in the dump file.') i_ix = i_iy = i_iz = -1 if 'ix' in self.dump_column_names: i_ix = self.dump_column_names.index('ix') if 'iy' in self.dump_column_names: i_iy = self.dump_column_names.index('iy') if 'iz' in self.dump_column_names: i_iz = self.dump_column_names.index('iz') i_vx = i_vy = i_vz = -1 if 'vx' in self.dump_column_names: i_vx = self.dump_column_names.index('vx') if 'vy' in self.dump_column_names: i_vy = self.dump_column_names.index('vy') if 'vz' in self.dump_column_names: i_vz = self.dump_column_names.index('vz') elif (section.find('ITEM: BOX BOUNDS') == 0): avec = [1.0, 0.0, 0.0] bvec = [0.0, 1.0, 0.0] cvec = [0.0, 0.0, 1.0] elif (section.find('ITEM: TIMESTEP') == 0): pass elif ((len(line) > 0) and (line[0] != '#')): if (section.find('ITEM: TIMESTEP') == 0): self.timestep_str = line self.coords = defaultdict(list) self.coords_ixiyiz = defaultdict(list) self.vects = defaultdict(list) self.velocities = defaultdict(list) self.atomtypes = defaultdict(list) self.molids = defaultdict(list) self.xlo_str = self.xhi_str = None self.ylo_str = self.yhi_str = None self.zlo_str = self.zhi_str = None self.xy_str = self.xz_str = self.yz_str = None elif (section == 'ITEM: NUMBER OF ATOMS'): self.natoms = int(line) elif (section.find('ITEM: BOX BOUNDS') == 0): is_triclinic = (section.find('xy xz yz') == 0) tokens = line.split() if not self.xlo_str: assert(not self.xhi_str) self.xlo_str = tokens[0] self.xhi_str = tokens[1] avec = [float(self.xhi_str) - float(self.xlo_str), 0.0, 0.0] if (is_triclinic and (len(tokens) > 2)): self.xy_str = tokens[2] # We will use this to recompute avec,bvec later. See # https://lammps.sandia.gov/doc/Howto_triclinic.html elif not self.ylo_str: assert(not self.yhi_str) self.ylo_str = tokens[0] self.yhi_str = tokens[1] bvec = [0.0, float(self.yhi_str) - float(self.ylo_str), 0.0] if (is_triclinic and (len(tokens) > 2)): self.xz_str = tokens[2] # We will use this to recompute bvec later. See: # https://lammps.sandia.gov/doc/Howto_triclinic.html elif not self.zlo_str: assert(not self.zhi_str) self.zlo_str = tokens[0] self.zhi_str = tokens[1] cvec = [0.0, 0.0, float(self.zhi_str) - float(self.zlo_str)] if is_triclinic: # https://lammps.sandia.gov/doc/Howto_triclinic.html self.yz_str = "0.0" if len(tokens) > 2: self.yz_str = tokens[2] # If we are using triclinic boundary conditions, # then we need to update the way we compute the # lattice vectors: avec, bvec, cvec. # This was not possible to do until we had read: # self.xy_str, self.xz_str, and self.yz_str. # # Now that we have read all 3 of them, recompute # the avec, bvec, cvec vectors according to: # https://lammps.sandia.gov/doc/Howto_triclinic.html # # When triclinic boundary conditions are used, # the "BOX BOUNDS" section of the dump file stores # xlo_bound, xhi_bound, ylo_bound, and yhi_bound # instead of xlo, xhi, ylo, yhi. So we need to use # the following formula to calculate xlo,xhi,ylo,yhi xlo_bound = float(self.xlo_str) xhi_bound = float(self.xhi_str) ylo_bound = float(self.ylo_str) yhi_bound = float(self.yhi_str) zlo_bound = float(self.zlo_str) zhi_bound = float(self.zhi_str) xy = float(self.xy_str) xz = float(self.xz_str) yz = float(self.yz_str) xlo = xlo_bound - min(0.0, xy, xz, xy+xz) xhi = xhi_bound - max(0.0, xy, xz, xy+xz) ylo = ylo_bound - min(0.0, yz) yhi = yhi_bound - max(0.0, yz) zlo = zlo_bound zhi = zhi_bound # now update "self.xlo_str" and the other strings: self.xlo_str = str(xlo) self.xhi_str = str(xhi) self.ylo_str = str(ylo) self.yhi_str = str(yhi) self.zlo_str = str(zlo) self.zhi_str = str(zhi) # and compute the avec,bvec,cvec unit cell vectors avec = [xhi-xlo, 0.0, 0.0] bvec = [xy, yhi-ylo, 0.0] cvec = [xz, yz, zhi-zlo] elif (section.find('ITEM: ATOMS') == 0): tokens = line.split() atomid = tokens[i_atomid] atomtype = tokens[i_atomtype] self.atomtypes[atomid] = atomtype if i_molid: molid = tokens[i_molid] self.molids[atomid] = molid if ((i_x != -1) and (i_y != -1) and (i_z != -1)): x = float(tokens[i_x]) # i_x determined above y = float(tokens[i_y]) z = float(tokens[i_z]) elif ((i_xu != -1) and (i_yu != -1) and (i_zu != -1)): x = float(tokens[i_xu]) # i_x determined above y = float(tokens[i_yu]) z = float(tokens[i_zu]) elif ((i_xs != -1) and (i_ys != -1) and (i_zs != -1)): xs = float(tokens[i_xs]) # i_xs determined above ys = float(tokens[i_ys]) zs = float(tokens[i_zs]) x = float(self.xlo_str) + xs * \ avec[0] + ys * bvec[0] + zs * cvec[0] y = float(self.ylo_str) + xs * \ avec[1] + ys * bvec[1] + zs * cvec[1] z = float(self.zlo_str) + xs * \ avec[2] + ys * bvec[2] + zs * cvec[2] # avec, bvec, cvec described here: # https://lammps.sandia.gov/doc/Howto_triclinic.html elif ((i_xsu != -1) and (i_ysu != -1) and (i_zsu != -1)): xsu = float(tokens[i_xsu]) # i_xs determined above ysu = float(tokens[i_ysu]) zsu = float(tokens[i_zsu]) x = float(self.xlo_str) + xsu * \ avec[0] + ysu * bvec[0] + zsu * cvec[0] y = float(self.ylo_str) + xsu * \ avec[1] + ysu * bvec[1] + zsu * cvec[1] z = float(self.zlo_str) + xsu * \ avec[2] + ysu * bvec[2] + zsu * cvec[2] # Now deal with ix, iy, iz if (i_ix != -1) and (not x_already_unwrapped): ix = int(tokens[i_ix]) if (misc_settings.center_snapshot or (misc_settings.output_format != 'data')): #sys.stderr.write('atomid='+str(atomid)+', ix = '+str(ix)+', avec='+str(avec)+'\n') x += ix * avec[0] y += ix * avec[1] z += ix * avec[2] else: if atomid not in self.coords_ixiyiz: self.coords_ixiyiz[atomid] = ["0", "0", "0"] self.coords_ixiyiz[atomid][0] = str(ix) if (i_iy != -1) and (not y_already_unwrapped): iy = int(tokens[i_iy]) if (misc_settings.center_snapshot or (misc_settings.output_format != 'data')): #sys.stderr.write('atomid='+str(atomid)+', iy = '+str(iy)+', bvec='+str(bvec)+'\n') x += iy * bvec[0] y += iy * bvec[1] z += iy * bvec[2] else: if atomid not in self.coords_ixiyiz: self.coords_ixiyiz[atomid] = ["0", "0", "0"] self.coords_ixiyiz[atomid][1] = str(iy) if (i_iz != -1) and (not z_already_unwrapped): iz = int(tokens[i_iz]) if (misc_settings.center_snapshot or (misc_settings.output_format != 'data')): #sys.stderr.write('atomid='+str(atomid)+', iz = '+str(iz)+', cvec='+str(cvec)+'\n') x += iz * cvec[0] y += iz * cvec[1] z += iz * cvec[2] else: if atomid not in self.coords_ixiyiz: self.coords_ixiyiz[atomid] = ["0", "0", "0"] self.coords_ixiyiz[atomid][2] = str(iz) #self.coords[atomid] = [str(x), str(y), str(z)] self.coords[atomid] = [x, y, z] vx = 0.0 vy = 0.0 vz = 0.0 if i_vx != -1: vx = float(tokens[i_vx]) if i_vy != -1: vy = float(tokens[i_vy]) if i_vz != -1: vz = float(tokens[i_vz]) self.velocities[atomid] = [vx, vy, vz] # NOTE: # There can be multiple "vects" associated with each atom # (for example, dipole moments, ellipsoid directions, etc..) if atomid not in self.vects: self.vects[atomid] = [ None for I in range(0, len(ii_vects))] for I in range(0, len(ii_vects)): i_vx = ii_vects[I][0] i_vy = ii_vects[I][1] i_vz = ii_vects[I][2] vx_str = tokens[i_vx] vy_str = tokens[i_vy] vz_str = tokens[i_vz] # Now the annoying part: # Which vect is it (mux,muy,muz) or (quati,quatj,quatk)? # The columns could be listed in a different order # in the data file and in the dump file. # Figure out which vector it is in the data file (stored # in the integer "I_data") so that column names match. name_vx = self.dump_column_names[i_vx] name_vy = self.dump_column_names[i_vy] name_vz = self.dump_column_names[i_vz] i_vx_data = 0 I_data = -1 # This code is dreadful and inneficient. # I never want to touch this code again. (Hope it # works) while i_vx_data < len(data_settings.column_names): if name_vx == data_settings.column_names[i_vx_data]: I_data = 0 while I_data < len(data_settings.ii_vects): if (self.dump_column_names[ii_vects[I][0]] == data_settings.column_names[data_settings.ii_vects[I_data][0]]): # (This checks the first component, ([0]) I should also # check [1] and [2], but the code is slow enough already. # THIS IS TERRIBLE CODE. break I_data += 1 if (0 <= I_data) and (I_data < len(data_settings.ii_vects)): break i_vx_data += 1 if (0 <= I_data) and (I_data < len(data_settings.ii_vects)): self.vects[atomid][I_data] = (vx_str,vy_str,vz_str) else: raise InputError('Error(dump2data): You have a vector coordinate in your dump file named \"' + name_vx + '\"\n' ' However there are no columns with this name in your data file\n' ' (or the column was not in the expected place).\n' ' Hence, the atom styles in the dump and data files do not match.') def InIntervalUnion(i, intervals): """ Return whether integer i lies within in at least one of the intervals. (Note: If 0 appears in the upper bound of an interval, it means +infinity.) """ if len(intervals) == 0: return True accept = False for interval in intervals: assert(len(interval) == 2) if (interval[0] <= i) and ((i <= interval[1]) or (interval[1] == 0)): accept = True return accept def main(): sys.stderr.write(g_program_name + ' v' + g_version_str + ' ' + g_date_str + ' ') # if sys.version < '3': # sys.stderr.write(' (python version < 3)\n') # else: sys.stderr.write('\n') try: misc_settings = MiscSettings() data_settings = DataSettings() warning_strings = [] ParseArgs(sys.argv, misc_settings, data_settings, warning_strings) # Open the lammps dump file (trajectory file) # Skip to the line containing the correct snapshot (ie. frame,timestep) # (this is the last snapshot by default). # Read the "BOX BOUNDS" and the "ATOMS" sections. # Store the x,y,z coordinates in the "coords" associative array # (indexed by atom id, which could be non-numeric in general). section = '' num_snapshots_out = 0 if misc_settings.in_coord_file_name != '': in_coord_file = open(misc_settings.in_coord_file_name) else: in_coord_file = sys.stdin # Skip to the first line containing 'ITEM: TIMESTEP' end_of_file = False while not end_of_file: line = in_coord_file.readline() if line == '': end_of_file = True elif line == 'ITEM: TIMESTEP\n': break # lines_current_snapshot stores the lines of text that store # information about the current snapshot. Since we have read a line # containing 'ITEM: TIMESTEP\n', we should add it to this text. lines_current_snapshot = ['ITEM: TIMESTEP\n'] # Now begin parsing the file: while not end_of_file: # Select the lines of text from the current snapshot # (ie. frame, timestep) timestep_str = '' next_line_is_timestep = True while not end_of_file: line = in_coord_file.readline() if line == '': end_of_file = True elif line == 'ITEM: TIMESTEP\n': break else: if next_line_is_timestep: timestep_str = line.strip() next_line_is_timestep = False lines_current_snapshot.append(line) # Should we write the coordinates in this snapshot? write_this_snapshot = False if misc_settings.multi: write_this_snapshot = True if (misc_settings.tstart and (int(timestep_str) < misc_settings.tstart)): write_this_snapshot = False if (misc_settings.tstop and (int(timestep_str) > misc_settings.tstop)): write_this_snapshot = False if misc_settings.tstart: tstart = misc_settings.tstart else: tstart = 0 if ((int(timestep_str) - tstart) % misc_settings.skip_interval) != 0: write_this_snapshot = False else: if misc_settings.last_snapshot: if end_of_file: write_this_snapshot = True else: assert(misc_settings.timestep_str) if (int(timestep_str) == int(misc_settings.timestep_str)): write_this_snapshot = True if write_this_snapshot: # Now parse the text in these lines snapshot = SnapshotData(lines_current_snapshot, misc_settings, data_settings) # Check for consistency if misc_settings.scale != None: for atomid in snapshot.coords: for d in range(0, 3): crd = float(snapshot.coords[atomid][d]) snapshot.coords[atomid][d]=str(crd*misc_settings.scale) if len(snapshot.coords) != snapshot.natoms: err_msg = 'Number of lines in \"ITEM: ATOMS\" section disagrees with\n' \ + ' \"ITEM: NUMBER OF ATOMS\" declared earlier in this file.\n' raise InputError(err_msg) num_snapshots_out += 1 # Additional processing needed? if misc_settings.center_snapshot: cm = [0.0, 0.0, 0.0] for atomid in snapshot.coords: for d in range(0, 3): cm[d] += float(snapshot.coords[atomid][d]) for d in range(0, 3): cm[d] /= float(len(snapshot.coords)) for atomid in snapshot.coords: for d in range(0, 3): snapshot.coords[atomid][d] = "%.7g" % ( float(snapshot.coords[atomid][d]) - cm[d]) snapshot.coords_ixiyiz[atomid] = ["0", "0", "0"] if misc_settings.output_format != 'data': for atomid in snapshot.coords: snapshot.coords_ixiyiz[atomid] = ["0", "0", "0"] # Now start writing the snapshot: sys.stderr.write(' (writing snapshot ' + str(num_snapshots_out) + ' at timestep ' + snapshot.timestep_str + ')\n') # Print the snapshot # First check which format to output the data: if misc_settings.output_format == 'raw': # Print out the coordinates in simple 3-column text # format for atomid, xyz in iter(sorted(snapshot.coords.items(), key=GetIntAtomID)): # Check and see if whether the atom is one of the # atoms that was selected by the user. If not discard. # (I don't offer this feature for 'data' files because # it is harder to implement for this file type.) if not InIntervalUnion(int(atomid), misc_settings.atom_id_intervals): continue atype = snapshot.atomtypes[atomid] if not InIntervalUnion(int(atype), misc_settings.atom_type_intervals): continue molid = snapshot.molids[atomid] if not InIntervalUnion(int(molid), misc_settings.mol_id_intervals): continue # Write the coordinates if misc_settings.scale == None: sys.stdout.write( str(xyz[0]) + ' ' + str(xyz[1]) + ' ' + str(xyz[2]) + '\n') else: # Only convert to float and back if # misc_settings.scale != None sys.stdout.write(str(misc_settings.scale * float(xyz[0])) + ' ' + str(misc_settings.scale * float(xyz[1])) + ' ' + str(misc_settings.scale * float(xyz[2])) + '\n') sys.stdout.write('\n') elif ((misc_settings.output_format == 'xyz') or (misc_settings.output_format == 'xyz-id') or (misc_settings.output_format == 'xyz-mol') or (misc_settings.output_format == 'xyz-type-mol')): # Print out the coordinates in simple 3-column text # format sys.stdout.write(str(len(snapshot.coords)) + '\n') descr_str = 'LAMMPS data from timestep ' + snapshot.timestep_str sys.stdout.write(descr_str + '\n') for atomid, xyz in iter(sorted(snapshot.coords.items(), key=GetIntAtomID)): # Check and see if whether the atom is one of the # atoms that was selected by the user. If not discard. if not InIntervalUnion(int(atomid), misc_settings.atom_id_intervals): continue atype = snapshot.atomtypes[atomid] if not InIntervalUnion(int(atype), misc_settings.atom_type_intervals): continue molid = snapshot.molids[atomid] if not InIntervalUnion(int(molid), misc_settings.mol_id_intervals): continue if ((misc_settings.output_format == 'xyz') or (misc_settings.output_format == 'xyz-type)')): atomtype = snapshot.atomtypes.get(atomid) if atomtype == None: raise InputError('xyz ERROR: Your trajectory file lacks atom-type information\n') first_column = str(atomtype) elif misc_settings.output_format == 'xyz-id': first_column = str(atomid) elif misc_settings.output_format == 'xyz-mol': molid = snapshot.molids.get(atomid) if molid == None: raise InputError('-xyz-mol ERROR: Your trajectory file lacks molecule-id information.\n') sys.stderr.write(str(molid)+'\n') first_column = str(molid) elif misc_settings.output_format == 'xyz-type-mol': atomtype = snapshot.atomtypes.get(atomid) if atomtype == None: raise InputError('xyz-type-mol ERROR: Your trajectory file lacks atom-type information.\n') molid = snapshot.molids.get(atomid) if molid == None: raise InputError('-xyz-type-mol ERROR: Your trajectory file lacks molecule-id information.\n') first_column = str(atomtype)+'_'+str(molid) if misc_settings.scale == None: sys.stdout.write(first_column + ' ' + str(xyz[0]) + ' ' + str(xyz[1]) + ' ' + str(xyz[2]) + '\n') else: # Only convert to float and back if # misc_settings.scale != None sys.stdout.write(first_column + ' ' + str(misc_settings.scale * float(xyz[0])) + ' ' + str(misc_settings.scale * float(xyz[1])) + ' ' + str(misc_settings.scale * float(xyz[2])) + '\n') else: # Parse the DATA file specified by the user # and replace appropriate lines or fields with # the corresponding text from the DUMP file. descr_str = 'LAMMPS data from timestep ' + snapshot.timestep_str if (misc_settings.multi and (misc_settings.output_format == 'data')): out_file_name = data_settings.file_name + '.'\ + str(num_snapshots_out) sys.stderr.write( ' (creating file \"' + out_file_name + '\")\n') out_file = open(out_file_name, 'w') else: out_file = sys.stdout WriteSnapshotToData(out_file, descr_str, misc_settings, data_settings, snapshot.dump_column_names, snapshot.natoms, snapshot.coords, snapshot.coords_ixiyiz, snapshot.vects, snapshot.velocities, snapshot.atomtypes, snapshot.molids, snapshot.xlo_str, snapshot.xhi_str, snapshot.ylo_str, snapshot.yhi_str, snapshot.zlo_str, snapshot.zhi_str, snapshot.xy_str, snapshot.xz_str, snapshot.yz_str) if (misc_settings.multi and (misc_settings.output_format == 'data')): out_file.close() # Clear the contents of lines_current_snapshot # so that it is ready for the next snapshot. lines_current_snapshot = ['ITEM: TIMESTEP\n'] # ('ITEM: TIMESTEP\n' is a line we read earlier) if misc_settings.in_coord_file_name != '': in_coord_file.close() for warning_str in warning_strings: sys.stderr.write(warning_str + '\n') except (ValueError, InputError) as err: sys.stderr.write('\n' + str(err) + '\n') sys.exit(-1) return if __name__ == '__main__': main() moltemplate-2.22.4/moltemplate/ettree.py000077500000000000000000000560261505070741300203270ustar00rootroot00000000000000#!/usr/bin/env python3 # Author: Andrew Jewett (jewett.aij at g mail) # License: MIT License (See LICENSE.md) # Copyright (c) 2013 """ ettree.py ettree.py is an extension of the generic ttree.py program. This version can understand and manipulate ttree-style templates which are specialized for storing molecule-specific data for use in ESPresSo/TCL. The main difference between ettree.py and ttree.py is: Unlike ttree.py, ettree.py understands rigid-body movement commands like "rot()" and "move()" which allows it to reorient and move each copy of a molecule to a new location. (ttree.py just ignores these commands. Consequently ESPresSo/TCL input file (fragments) created with ttree.py have invalid (overlapping) atomic coordinates and must be modified or aguemted later (by loading atomic coordinates from a PDB file or an XYZ file). ettree.py understands and can manipulate atomic coordinates. Additional ESPresSo/TCL-specific features may be added in the future. """ import sys # Problem: # One of the python files I need is in a different git repository # which is linked to the parent directory using "git subtree". # The result of this is that he python code I need to access is in # a directory which is outside the current one (in "../moltemplate/src") # For now, I'm willing to resort to using a hack to import this file. import os, inspect # use this if you want to include modules from a subfolder # http://stackoverflow.com/questions/279237/import-a-module-from-a-relative-path cmd_subfolder = os.path.realpath(os.path.abspath(os.path.join(os.path.split(inspect.getfile( inspect.currentframe() ))[0],"..","moltemplate","src"))) if cmd_subfolder not in sys.path: sys.path.insert(0, cmd_subfolder) try: from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \ StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \ PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \ WriteVarBindingsFile, StaticObj, InstanceObj, \ BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render from .ttree_lex import InputError, TextBlock, DeleteLinesWithBadVars, \ TemplateLexer from .ettree_styles import espt_delim_atom_fields, \ LinesWSlashes, SplitMultiDelims, SplitAtomLine, \ iEsptAtomCoords, iEsptAtomVects, iEsptAtomType, iEsptAtomID from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \ LinTransform except (ImportError, SystemError, ValueError): # not installed as a package from ttree import * from ttree_lex import * from ettree_styles import * from ttree_matrix_stack import * try: unicode except NameError: # Python 3 basestring = unicode = str data_atoms = 'Data Atoms' # <-- The name of the file/section storing Atom data. class EttreeSettings(BasicUISettings): """ Currently EttreeSettings is identical to BasicUISettings. Later on, if I find I need to add custom settings specific to ESPresSoTCL, I will add them here. (See "class LttreeSettings" in "lttree.py" for comparison.) """ def __init__(self, user_bindings_x=None, user_bindings=None, order_method='by_command'): BasicUISettings.__init__(self, user_bindings_x, user_bindings, order_method) def EttreeParseArgs(argv, settings): """ This function currently does nothing except invoke BasicUIParseArgs() (and throw an error message if the user forgot to specify an file name). Later on, if I think of some command-line arguments specific to ESPresSo(tcl), then I will deal with them here. (See the "LttreeParseArgs()" function in "lttree.py" for comparison.) """ BasicUIParseArgs(argv, settings) # Loop over the remaining arguments not processed yet. # These arguments are specific to the ettree.py program # and are not understood by ttree.py: i = 1 while i < len(argv): #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') if ((argv[i][0] == '-') and (__name__ == "__main__")): #elif (__name__ == "__main__"): raise InputError('Error('+__file__+'):\n' 'Unrecogized command line argument \"'+argv[i]+'\"\n') else: i += 1 if __name__ == "__main__": # Instantiate the lexer we will be using. # (The lexer's __init__() function requires an openned file. # Assuming __name__ == "__main__", then the name of that file should # be the last remaining (unprocessed) argument in the argument list. # Otherwise, then name of that file will be determined later by the # python script which imports this module, so we let them handle it.) if len(argv) == 1: raise InputError('Error: This program requires at least one argument\n' ' the name of a file containing ttree template commands\n') elif len(argv) == 2: try: # Parse text from the file named argv[1] settings.lex.infile = argv[1] settings.lex.instream = open(argv[1], 'r') except IOError: sys.stderr.write('Error: unable to open file\n' ' \"'+argv[1]+'\"\n' ' for reading.\n') sys.exit(1) del(argv[1:2]) else: # if there are more than 2 remaining arguments, problem_args = ['\"'+arg+'\"' for arg in argv[1:]] raise InputError('Syntax Error('+__file__+'):\n\n' ' Problem with argument list.\n' ' The remaining arguments are:\n\n' ' '+(' '.join(problem_args))+'\n\n' ' (The actual problem may be earlier in the argument list.\n' ' If these arguments are source files, then keep in mind\n' ' that this program can not parse multiple source files.)\n' ' Check the syntax of the entire argument list.\n') def TransformAtomText(text, matrix): """ Apply transformations to the coordinates and other vector degrees of freedom stored in the atom declaration section. This is the \"text\" argument. The \"matrix\" stores the aggregate sum of combined transformations to be applied. """ #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n') # lines = text.split('\n') <-- this does not work because a backslash at # the end of a line can merge multiple lines lines = [line for line in LinesWSlashes(text)] # <-- handles backslashes for i in range(0, len(lines)): line = lines[i] tokens = SplitAtomLine(line) if len(tokens) > 0: x0 = [0.0, 0.0, 0.0] x = [0.0, 0.0, 0.0] for icrd in iEsptAtomCoords(tokens): coords_str = tokens[icrd].split() for d in range(0,3): x0[d] = float(coords_str[d]) AffineTransform(x, matrix, x0) # x = matrix * x0 + b for d in range(0,3): # ("b" is part of "matrix") coords_str[d] = str(x[d]) tokens[icrd] = ' '.join(coords_str) for ivect in iEsptAtomVects(tokens): coords_str = tokens[ivect].split() for d in range(0,3): x0[d] = float(coords_str[d]) LinearTransform(x, matrix, x0) # x = matrix * x0 for d in range(0,3): coords_str[d] = str(x[d]) tokens[ivect] = ' '.join(coords_str) line = ' '.join(tokens) lines[i] = line return '\n'.join(lines)+'\n' # NOT IMPLEMENTED YET: def CalcCM(text_Atoms, text_Masses=None, settings=None): # FILL IN THE CONTENTS OF THIS FUNCTION LATER xcm = [0.0, 0.0, 0.0] return xcm def _ExecCommands(command_list, index, global_files_content, settings, matrix_stack, current_scope_id=None, substitute_vars=True): """ _ExecCommands(): The argument "commands" is a nested list of lists of "Command" data structures (defined in ttree.py). Carry out the write() and write_once() commands (which write out the contents of the templates contain inside them). Instead of writing the files, save their contents in a string. The argument "global_files_content" should be of type defaultdict(list) It is an associative array whose key is a string (a filename) and whose value is a lists of strings (of rendered templates). """ files_content = defaultdict(list) postprocessing_commands = [] while index < len(command_list): command = command_list[index] index += 1 # For debugging only # sys.stderr.write(str(command)+'\n') if isinstance(command, PopCommand): assert(current_scope_id != None) if command.context_node == None: command.context_node = current_scope_id if isinstance(command, PopRightCommand): matrix_stack.PopRight(which_stack = command.context_node) elif isinstance(command, PopLeftCommand): matrix_stack.PopLeft(which_stack = command.context_node) else: assert(False) elif isinstance(command, PushCommand): assert(current_scope_id != None) if command.context_node == None: command.context_node = current_scope_id # Some commands are post-processing commands, and must be # carried out AFTER all the text has been rendered. For example # the "movecm(0,0,0)" waits until all of the coordinates have # been rendered, calculates the center-of-mass, and then applies # a translation moving the center of mass to the origin (0,0,0). # We need to figure out which of these commands need to be # postponed, and which commands can be carried out now. # ("now"=pushing transformation matrices onto the matrix stack). # UNFORTUNATELY POSTPONING SOME COMMANDS MAKES THE CODE UGLY transform_list = command.contents.split('.') transform_blocks = [] i_post_process = -1 # Example: Suppose: #command.contents = '.rot(30,0,0,1).movecm(0,0,0).rot(45,1,0,0).scalecm(2.0).move(-2,1,0)' # then #transform_list = ['rot(30,0,0,1)', 'movecm(0,0,0)', 'rot(45,1,0,0)', 'scalecm(2.0)', 'move(-2,1,0)'] # Note: the first command 'rot(30,0,0,1)' is carried out now. # The remaining commands are carried out during post-processing, # (when processing the "ScopeEnd" command. # # We break up the commands into "blocks" separated by center- # of-mass transformations ('movecm', 'rotcm', or 'scalecm') # # transform_blocks = ['.rot(30,0,0,1)', # '.movecm(0,0,0).rot(45,1,0,0)', # '.scalecm(2.0).move(-2,1,0)'] i = 0 while i < len(transform_list): transform_block = '' while i < len(transform_list): transform = transform_list[i] i += 1 if transform != '': transform_block += '.' + transform transform = transform.split('(')[0] if ((transform == 'movecm') or (transform == 'rotcm') or (transform == 'scalecm')): #break raise InputError("Error: center-of-mass transformations are not yet implemented\n" " Avoid using \""+transform+"()\" transformations.\n") transform_blocks.append(transform_block) if len(postprocessing_commands) == 0: # The first block (before movecm, rotcm, or scalecm) # can be executed now by modifying the matrix stack. if isinstance(command, PushRightCommand): matrix_stack.PushCommandsRight(transform_blocks[0].strip('.'), command.srcloc, which_stack=command.context_node) elif isinstance(command, PushLeftCommand): matrix_stack.PushCommandsLeft(transform_blocks[0].strip('.'), command.srcloc, which_stack=command.context_node) # Everything else must be saved for later. postprocessing_blocks = transform_blocks[1:] else: # If we already encountered a "movecm" "rotcm" or "scalecm" # then all of the command blocks must be handled during # postprocessing. postprocessing_blocks = transform_blocks for transform_block in postprocessing_blocks: assert(isinstance(block, basestring)) if isinstance(command, PushRightCommand): postprocessing_commands.append(PushRightCommand(transform_block, command.srcloc, command.context_node)) elif isinstance(command, PushLeftCommand): postprocessing_commands.append(PushLeftCommand(transform_block, command.srcloc, command.context_node)) elif isinstance(command, WriteFileCommand): # --- Throw away lines containin references to deleted variables:--- # First: To edit the content of a template, # you need to make a deep local copy of it tmpl_list = [] for entry in command.tmpl_list: if isinstance(entry, TextBlock): tmpl_list.append(TextBlock(entry.text, entry.srcloc)) #, entry.srcloc_end)) else: tmpl_list.append(entry) # --- Now throw away lines with deleted variables --- DeleteLinesWithBadVars(tmpl_list) # --- Now render the text --- text = Render(tmpl_list, substitute_vars) # ---- Coordinates of the atoms, must be rotated # and translated after rendering. # In addition, other vectors (dipoles, ellipsoid orientations) # must be processed. # This requires us to re-parse the contents of this text # (after it has been rendered), and apply these transformations # before passing them on to the caller. if command.filename == data_atoms: text = TransformAtomText(text, matrix_stack.M) files_content[command.filename].append(text) elif isinstance(command, ScopeBegin): if isinstance(command.node, InstanceObj): if ((command.node.children != None) and (len(command.node.children) > 0)): matrix_stack.PushStack(command.node) # "command_list" is a long list of commands. # ScopeBegin and ScopeEnd are (usually) used to demarcate/enclose # the commands which are issued for a single class or # class instance. _ExecCommands() carries out the commands for # a single class/instance. If we reach a ScopeBegin(), # then recursively process the commands belonging to the child. index = _ExecCommands(command_list, index, files_content, settings, matrix_stack, command.node, substitute_vars) elif isinstance(command, ScopeEnd): if 'Data Atoms' in files_content: for ppcommand in postprocessing_commands: if 'Data Masses' in files_content: pass #xcm = CalcCM(files_content['Data Atoms'], # files_content['Data Masses'], # settings) else: pass #xcm = CalcCM(files_content['Data Atoms']) if isinstance(ppcommand, PushRightCommand): matrix_stack.PushCommandsRight(ppcommand.contents, ppcommand.srcloc, xcm, which_stack=command.context_node) elif isinstance(ppcommand, PushLeftCommand): matrix_stack.PushCommandsLeft(ppcommand.contents, ppcommand.srcloc, xcm, which_stack=command.context_node) files_content['Data Atoms'] = \ TransformAtomText(Files_content['Data Atoms'], matrix_stack.M) for ppcommand in postprocessing_commands: matrix_stack.Pop(which_stack = command.context_node) #(same as PopRight()) if isinstance(command.node, InstanceObj): if ((command.node.children != None) and (len(command.node.children) > 0)): matrix_stack.PopStack() # "ScopeEnd" means we're done with this class/instance. break else: assert(False) # no other command types allowed at this point # After processing the commands in this list, # merge the templates with the callers template list for file_name, tmpl_list in files_content.items(): global_files_content[file_name] += \ files_content[file_name] return index def ExecCommands(commands, files_content, settings, substitute_vars=True): matrix_stack = MultiAffineStack() index = _ExecCommands(commands, 0, files_content, settings, matrix_stack, None, substitute_vars) assert(index == len(commands)) def WriteFiles(files_content, suffix='', write_to_stdout=True): for file_name, str_list in files_content.items(): if file_name != None: out_file = None if file_name == '': if write_to_stdout: out_file = sys.stdout else: out_file = open(file_name+suffix, 'a') if out_file != None: out_file.write(''.join(str_list)) if file_name != '': out_file.close() def main(): """ This is is a "main module" wrapper for invoking ettree.py as a stand alone program. This program: 1)reads a ttree file, 2)constructs a tree of class definitions (g_objectdefs) 3)constructs a tree of instantiated class objects (g_objects), 4)automatically assigns values to the variables, 5)and carries out the "write" commands to write the templates a file(s). """ g_program_name = 'ettree.py' g_date_str = '2018-6-26' g_version_str = '0.37.0' SimpleCounter.default_n0 = 0 # counters in Espresso begin at 0, not 1 ####### Main Code Below: ####### sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ') sys.stderr.write('\n(python version '+str(sys.version)+')\n') if sys.version < '2.6': raise InputError('Error: Alas, you must upgrade to a newever version of python.') try: #settings = BasicUISettings() #BasicUIParseArgs(sys.argv, settings) settings = EttreeSettings() EttreeParseArgs(sys.argv, settings) # Data structures to store the class definitionss and instances g_objectdefs = StaticObj('', None) # The root of the static tree # has name '' (equivalent to '/') g_objects = InstanceObj('', None) # The root of the instance tree # has name '' (equivalent to '/') # A list of commands to carry out g_static_commands = [] g_instance_commands = [] BasicUI(settings, g_objectdefs, g_objects, g_static_commands, g_instance_commands) # Now, carry out the commands # This involves rendering the templates and post-processing them. sys.stderr.write(' done\nbuilding templates...') files_content = defaultdict(list) ExecCommands(g_static_commands, files_content, settings, False) ExecCommands(g_instance_commands, files_content, settings, False) # Erase the files that will be written to: sys.stderr.write(' done\nwriting templates...') EraseTemplateFiles(g_static_commands) EraseTemplateFiles(g_instance_commands) # Write the files as templates # (with the original variable names present) WriteFiles(files_content, suffix=".template", write_to_stdout=False) # Write the files with the variables substituted by values sys.stderr.write(' done\nbuilding and rendering templates...') files_content = defaultdict(list) ExecCommands(g_static_commands, files_content, settings, True) ExecCommands(g_instance_commands, files_content, settings, True) sys.stderr.write(' done\nwriting rendered templates...\n') WriteFiles(files_content) # Now write the variable bindings/assignments table. sys.stderr.write('writing \"ttree_assignments.txt\" file...') open('ttree_assignments.txt', 'w').close() # <-- erase previous version. WriteVarBindingsFile(g_objectdefs) WriteVarBindingsFile(g_objects) sys.stderr.write(' done\n') except (ValueError, InputError) as err: sys.stderr.write('\n\n'+str(err)+'\n') sys.exit(-1) if __name__ == "__main__": main() moltemplate-2.22.4/moltemplate/ettree_styles.py000066400000000000000000000057761505070741300217350ustar00rootroot00000000000000# Author: Andrew Jewett (jewett.aij at g mail) # License: MIT License (See LICENSE.md) # Copyright (c) 2013 espt_delim_atom_fields = set(["pos", "type", "v", "f", "bond", "temp", "gamma", "q", "quat", "omega", "torque", "rinertia", "fix", "unfix", "ext_force", "exclude", "delete", "mass", "dipm", "dip", "virtual", "vs_relative", "distance", "vs_auto_relate_to"]) def LinesWSlashes(text): """ Iterate over the lines contained in a string of text. Merge lines ending in backslashes. """ current_line = '' for line in text.split('\n'): current_line += line if (len(line) > 0) and (line[-1] != '\\'): yield current_line current_line = '' if len(current_line) > 0: yield current_line def SplitMultiDelims(line, delimiters): """ Split a string into tokens using one or more (multi-character) delimiters. (Bug: The current version of this function does not preserve white space, but this should not matter.) """ token = '' for sub_token in line.strip().split(): if sub_token in delimiters: yield token yield sub_token token = '' elif len(token) > 0: token += ' ' + sub_token else: token += sub_token if len(token) > 0: yield token def SplitAtomLine(line): l = [] for token in SplitMultiDelims(line, espt_delim_atom_fields): l.append(token) return l # In this type of TCL command, all of the delimiters # (like 'pos', 'type', 'q', ...) # are supposed to be followed by an argument. If the last # token on this line IS a delimiter, then this is a syntax error. if token in espt_delim_atom_fields: raise InputError("Error: Incomplete line:\n" "\""+line+"\"\n") def iEsptAtomCoords(tokens): #tokens = SplitMultiDelims(line) i = 0 while i < len(tokens): if tokens[i] in set(['pos', 'fix', 'unfix']): assert(i+1 < len(tokens)) yield i+1 i += 1 i += 1 def iEsptAtomVects(tokens): #tokens = SplitMultiDelims(line) i = 0 while i < len(tokens): if tokens[i] in set(['dip', 'rinertia', 'v', 'f', 'omega', 'torque']): assert(i+1 < len(tokens)) yield i+1 i += 1 i += 1 def iEsptAtomType(tokens): #tokens = SplitMultiDelims(line) i = 0 while i < len(tokens): if tokens[i] == 'type': assert(i+1 < len(tokens)) yield i+1 i += 1 i += 1 def iEsptAtomID(tokens): if len(tokens) > 1: return 1 else: raise InputError("Error: Incomplete line:\n" "\""+line+"\"\n") moltemplate-2.22.4/moltemplate/extract_espresso_atom_types.py000077500000000000000000000021331505070741300246660ustar00rootroot00000000000000#!/usr/bin/env python3 # Author: Andrew Jewett (jewett.aij at g mail) # License: MIT License (See LICENSE.md) # Copyright (c) 2013, Regents of the University of California import sys def main(): for line_orig in sys.stdin: line = line_orig.rstrip('\n') comment = '' if '#' in line_orig: ic = line.find('#') line = line_orig[:ic] comment = ' '+line_orig[ic:].rstrip('\n') tokens = line.strip().split() if len(tokens) > 2: atomid = -1 atomtype = -1 pos_found = False for i in range(0,len(tokens)): if (tokens[i] == 'part') and (i+1 < len(tokens)): atomid = tokens[i+1] elif (tokens[i] == 'type') and (i+1 < len(tokens)): atomtype = tokens[i+1] elif (tokens[i] == 'pos') and (i+2 < len(tokens)): pos_found = True if (atomid != -1) and (atomtype != -1) and pos_found: sys.stdout.write(atomid+' '+atomtype+'\n') if __name__ == "__main__": main() moltemplate-2.22.4/moltemplate/extract_lammps_data.py000077500000000000000000000114461505070741300230500ustar00rootroot00000000000000#!/usr/bin/env python3 # Author: Andrew Jewett (jewett.aij at g mail) # License: MIT License (See LICENSE.md) # Copyright (c) 2014 """ extract_lammps_data.py is a simple script which extracts sections of text from a LAMMPS data file. Typical usage: extract_lammps_data.py SECTION_NAME < FILE.DATA > EXCERPT.TXT This extracts a section from a LAMMPS data file and saves it in EXCERPT.TXT. More general usage: extract_lammps_data.py [-n] SECTION_LIST < FILE.DATA > EXCERPT.TXT For more details, see "doc/utils/docs_extract_lammps_data.txt" """ import sys lammps_data_sections = set(['Atoms', 'Masses', 'Bonds', 'Bond Coeffs', 'Angles', 'Angle Coeffs', 'Dihedrals', 'Dihedral Coeffs', 'Impropers', 'Improper Coeffs', 'BondBond Coeffs', # class2 angles 'BondAngle Coeffs', # class2 angles 'MiddleBondTorsion Coeffs', # class2 dihedrals 'EndBondTorsion Coeffs', # class2 dihedrals 'AngleTorsion Coeffs', # class2 dihedrals 'AngleAngleTorsion Coeffs', # class2 dihedrals 'BondBond13 Coeffs', # class2 dihedrals 'AngleAngle Coeffs', # class2 impropers 'Angles By Type', # new. not standard LAMMPS 'Dihedrals By Type', # new. not standard LAMMPS 'Angles By Type']) # new. not standard LAMMPS def DeleteComments(string, escape='\\', comment_char='#'): escaped_state = False for i in range(0, len(string)): if string[i] in escape: if escaped_state: escaped_state = False else: escaped_state = True elif string[i] == comment_char: if not escaped_state: return string[0:i] return string def ExtractDataSection(f, section_name, comment_char='#', include_section_name=False, return_line_nums=False): inside_section = False if section_name in ('header', 'Header'): # "Header" section includes beginning inside_section = True nonblank_encountered = False nonheader_encountered = False i = 0 for line_orig in f: return_this_line = False line = DeleteComments(line_orig).strip() if line in lammps_data_sections: nonheader_encountered = True if section_name in ('header', 'Header'): # The "header" section includes all lines at the beginning of the # before any other section is encountered. if nonheader_encountered: return_this_line = False else: return_this_line = True elif line == section_name: inside_section = True nonblank_encountered = False if include_section_name: return_this_line = True # A block of blank lines (which dont immediately follow # the section_name) signal the end of a section: elif len(line) == 0: if inside_section and include_section_name: return_this_line = True if nonblank_encountered: inside_section = False elif line[0] != comment_char: if inside_section: nonblank_encountered = True return_this_line = True if return_this_line: if return_line_nums: yield i else: yield line_orig i += 1 def main(): lines = sys.stdin.readlines() exclude_sections = False if sys.argv[1] == '-n': exclude_sections = True del sys.argv[1] if not exclude_sections: for section_name in sys.argv[1:]: for line in ExtractDataSection(lines, section_name): sys.stdout.write(line) else: line_nums_exclude = set([]) for section_name in sys.argv[1:]: for line_num in ExtractDataSection(lines, section_name, include_section_name=True, return_line_nums=True): line_nums_exclude.add(line_num) for i in range(0, len(lines)): if i not in line_nums_exclude: sys.stdout.write(lines[i]) return if __name__ == "__main__": main() moltemplate-2.22.4/moltemplate/force_fields/000077500000000000000000000000001505070741300210755ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/README.txt000066400000000000000000000011131505070741300225670ustar00rootroot00000000000000 If moltemplate is unable to locate an .LT file that the user has requested (ie. using the "import" command) in the current local directory, moltemplate will search for that file here. This directory contains moltemplate files (.LT files) containing common force fields (including parameters and rules for creating bonded interactions), as well as definitions of molecules which are frequently used (for example SPCE water). The scripts used to convert these force fields are located here as well, along with the original files containing the force field parameters (when available). moltemplate-2.22.4/moltemplate/force_fields/__init__.py000066400000000000000000000000001505070741300231740ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/build_your_own_force_field/000077500000000000000000000000001505070741300264565ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/build_your_own_force_field/oplsaa_simple.lt000066400000000000000000000306021505070741300316500ustar00rootroot00000000000000# Force-field example: # # This is an example of a general force-field file in moltemplate # format. I hope that end-users can read this file and modify # it to build their own custom force-field files. # This is an abbreviated version of the full "oplsaa2024.lt" file # (...which I hope is easier to read. It contains only the atom # types and relevant parameters needed for simple alkanes and alkenes) # # USAGE: You can create molecules using this force-field this way: # # MyMolecule inherits OPLSAA { # # atom-id mol-id atom-type charge X Y Z # write('Data Atoms') { # $atom:C1 $mol @atom:CTH2 0.00 -0.6695 0.000000 0.000000 # $atom:H11 $mol @atom:HCen 0.00 -1.234217 -0.854458 0.000000 # : : : : : : # } # } # # (Do not use this file. Use the full "oplsaa2024.lt" instead.) OPLSAA { # Below we will use lammps "set" command to assign atom charges # by atom type. http://lammps.sandia.gov/doc/set.html write_once("In Charges") { set type @atom:CT3H charge -0.18 # "C - CT | -CH3 C: alkane" set type @atom:CT2H charge -0.12 # "C - CT | -CH2- C: alkanes" set type @atom:CT1H charge -0.06 # "C - CT | >CH- C: alkanes" set type @atom:CT0H charge 0.0 # "C - CT | >C< C: alkanes" set type @atom:HCan charge 0.06 # "H - HC | H: alkanes" set type @atom:CMH2 charge -0.23 # "C - CM | alkene C (H2-C=)" set type @atom:HCen charge 0.115 # "H - HC | alkene H (H-C=)" } #(end of atom partial charges) # NOTE: In addition to setting atom charge by atom type, you can instead add # write_once("Data Charge By Bond") { # @atom:A @atom:B 0.05 -0.05 # } # sections to your force-field file. This defines rules to assign # incremental charges to pairs of atoms depending on who they are bonded to. # (These are also called "bond_increments".) write_once("Data Masses") { @atom:CT3H 12.011 @atom:CT2H 12.011 @atom:CT1H 12.011 @atom:CT0H 12.011 @atom:HCan 1.008 @atom:CMH2 12.011 @atom:HCen 1.008 } #(end of atom masses) # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- # Each type of atom has a separate ID used for looking up bond parameters # and a separate ID for looking up 3-body angle interaction parameters # and a separate ID for looking up 4-body dihedral interaction parameters # and a separate ID for looking up 4-body improper interaction parameters # The complete @atom type name includes ALL of these ID numbers. There's # no need to force the end-user to type the complete name of each atom. # The "replace" command used below informs moltemplate that the short # @atom names we have been using above are equivalent to the complete # @atom names used below: replace{ @atom:CT3H @atom:CT3H_bCT_aCT_dCT_iCT } replace{ @atom:CT2H @atom:CT2H_bCT_aCT_dCT_iCT } replace{ @atom:CT1H @atom:CT1H_bCT_aCT_dCT_iCT } replace{ @atom:CT0H @atom:CT0H_bCT_aCT_dCT_iCT } replace{ @atom:HCan @atom:HCan_bHC_aHC_dHC_iHC } replace{ @atom:CMH2 @atom:CMH2_bCM_aCM_dCM_iCM } replace{ @atom:HCen @atom:HCen_bHC_aHC_dHC_iHC } # ------------------ Non-Bonded Interactions: ------------------------- # http://lammps.sandia.gov/doc/pair_lj.html # Syntax: # pair_coeff AtomType1 AtomType2 pair_style_name parameters... write_once("In Settings") { pair_coeff @atom:CT3H_bCT_aCT_dCT_iCT @atom:CT3H_bCT_aCT_dCT_iCT 0.066 3.5 pair_coeff @atom:CT2H_bCT_aCT_dCT_iCT @atom:CT2H_bCT_aCT_dCT_iCT 0.066 3.5 pair_coeff @atom:CT1H_bCT_aCT_dCT_iCT @atom:CT1H_bCT_aCT_dCT_iCT 0.066 3.5 pair_coeff @atom:CT0H_bCT_aCT_dCT_iCT @atom:CT0H_bCT_aCT_dCT_iCT 0.066 3.5 pair_coeff @atom:HCan_bHC_aHC_dHC_iHC @atom:HCan_bHC_aHC_dHC_iHC 0.03 2.5 pair_coeff @atom:CMH2_bCM_aCM_dCM_iCM @atom:CMH2_bCM_aCM_dCM_iCM 0.076 3.55 pair_coeff @atom:HCen_bHC_aHC_dHC_iHC @atom:HCen_bHC_aHC_dHC_iHC 0.03 2.42 } #(end of pair_coeffs) # ------- Bonded Interactions: ------- # http://lammps.sandia.gov/doc/bond_harmonic.html # Syntax: # bond_coeff BondTypeName BondStyle parameters... write_once("In Settings") { bond_coeff @bond:CT_CT 268.0 1.529 bond_coeff @bond:CT_HC 340.0 1.09 bond_coeff @bond:CT_CM 317.0 1.51 bond_coeff @bond:HC_CM 340.0 1.08 bond_coeff @bond:CM_CM 549.0 1.34 } #(end of bond_coeffs) # Rules for assigning bond types by atom type: # BondTypeName AtomType1 AtomType2 # (* = wildcard) write_once("Data Bonds By Type") { @bond:CT_CT @atom:*_bCT_a*_d*_i* @atom:*_bCT_a*_d*_i* @bond:CT_HC @atom:*_bCT_a*_d*_i* @atom:*_bHC_a*_d*_i* @bond:CT_CM @atom:*_bCT_a*_d*_i* @atom:*_bCM_a*_d*_i* @bond:HC_CM @atom:*_bHC_a*_d*_i* @atom:*_bCM_a*_d*_i* @bond:CM_CM @atom:*_bCM_a*_d*_i* @atom:*_bCM_a*_d*_i* } #(end of bonds by type) # ------- Angle Interactions ------- # http://lammps.sandia.gov/doc/angle_harmonic.html # Syntax: # angle_coeff AngleTypeName AngleStyle parameters... write_once("In Settings") { angle_coeff @angle:CT_CT_CT 58.35 112.7 angle_coeff @angle:CT_CT_HC 37.5 110.7 angle_coeff @angle:CT_CT_CM 63.0 111.1 angle_coeff @angle:CT_CM_CT 70.0 130.0 angle_coeff @angle:CT_CM_HC 35.0 117.0 angle_coeff @angle:CT_CM_CM 70.0 124.0 angle_coeff @angle:HC_CT_HC 33.0 107.8 angle_coeff @angle:HC_CT_CM 35.0 109.5 angle_coeff @angle:HC_CM_HC 35.0 117.0 angle_coeff @angle:HC_CM_CM 35.0 120.0 angle_coeff @angle:CM_CT_CM 63.0 112.4 } #(end of angle_coeffs) # Rules for creating angle interactions according to atom type: # AngleTypeName AtomType1 AtomType2 AtomType3 # (* = wildcard) write_once("Data Angles By Type") { @angle:CT_CT_CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCT_d*_i* @atom:*_b*_aCT_d*_i* @angle:CT_CT_HC @atom:*_b*_aCT_d*_i* @atom:*_b*_aCT_d*_i* @atom:*_b*_aHC_d*_i* @angle:CT_CT_CM @atom:*_b*_aCT_d*_i* @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @angle:CT_CM_CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* @angle:CT_CM_HC @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aHC_d*_i* @angle:CT_CM_CM @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @angle:HC_CT_HC @atom:*_b*_aHC_d*_i* @atom:*_b*_aCT_d*_i* @atom:*_b*_aHC_d*_i* @angle:HC_CT_CM @atom:*_b*_aHC_d*_i* @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @angle:HC_CM_HC @atom:*_b*_aHC_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aHC_d*_i* @angle:HC_CM_CM @atom:*_b*_aHC_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @angle:CM_CT_CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* } #(end of angles by type) # ----------- Dihedral Interactions ------------ # http://lammps.sandia.gov/doc/dihedral_opls.html # Syntax: # dihedral_coeff DihedralTypeName DihedralStyle parameters... write_once("In Settings") { # General rules: dihedral_coeff @dihedral:X_CM_CM_X 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:X_CT_CT_CT 1.711 -0.5 0.663 0.0 dihedral_coeff @dihedral:X_CT_CM_CT 1.711 -0.5 0.663 0.0 dihedral_coeff @dihedral:X_CT_CM_HC 0.0 0.0 0.468 0.0 dihedral_coeff @dihedral:X_CT_CM_CM 0.5 0.0 0.0 0.0 # Specific rules (which override the general rules): dihedral_coeff @dihedral:CT_CT_CT_CT 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:CT_CT_CT_CM 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:CT_CT_CM_CT 2.817 -0.169 0.543 0.0 dihedral_coeff @dihedral:CT_CT_CM_CM 0.346 0.405 -0.904 0.0 dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:HC_CT_CT_HC 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:HC_CT_CT_CM 0.0 0.0 0.366 0.0 dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:HC_CT_CM_HC 0.0 0.0 0.318 0.0 dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:CM_CT_CM_CT 0.0 -8.0 0.0 0.0 dihedral_coeff @dihedral:CM_CT_CM_HC 0.0 -8.0 0.0 0.0 dihedral_coeff @dihedral:CM_HC_CM_CT 0.0 -8.0 0.0 0.0 dihedral_coeff @dihedral:CM_HC_CM_HC 0.0 -8.0 0.0 0.0 } #(end of dihedral_coeffs) # Rules for creating dihedral interactions according to atom type: # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 # (* = wildcard) write_once("Data Dihedrals By Type") { @dihedral:X_CM_CM_X @atom:* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dCM_i* @atom:* @dihedral:X_CT_CT_CT @atom:* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCT_i* @dihedral:X_CT_CM_CT @atom:* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dCT_i* @dihedral:X_CT_CM_HC @atom:* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dHC_i* @dihedral:X_CT_CM_CM @atom:* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dCM_i* @dihedral:CT_CT_CT_CT @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCT_i* @dihedral:CT_CT_CT_CM @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCM_i* @dihedral:CT_CT_CM_CT @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dCT_i* @dihedral:CT_CT_CM_CM @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dCM_i* @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dCT_i* @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dHC_i* @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dHC_i* @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCM_i* @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dCT_i* @dihedral:HC_CT_CM_HC @atom:*_b*_a*_dHC_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dHC_i* @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dCM_i* @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dHC_i* @dihedral:CM_CT_CM_CT @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dCT_i* @dihedral:CM_CT_CM_HC @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dCT_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dHC_i* @dihedral:CM_HC_CM_CT @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dHC_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dCT_i* @dihedral:CM_HC_CM_HC @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dHC_i* @atom:*_b*_a*_dCM_i* @atom:*_b*_a*_dHC_i* } #(end of dihedrals by type) # ---------- Improper Interactions ---------- # http://lammps.sandia.gov/doc/improper_cvff.html write_once("In Settings") { improper_coeff @improper:CM_X_X_X 15.0000 -1 2 } # ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4 # (* = wildcard) write_once("Data Impropers By Type (cenIsortJKL.py)") { @improper:CM_X_X_X @atom:* @atom:* @atom:*_b*_a*_d*_iCM @atom:* } # NOTE: Sometimes the default improper-creation rules do not work for a # particular force-field. The "(cenIsortJKL.py)" text above tells # moltemplate to look for a file named "cenIsortJKL.py" (normally found in # "src/nbody_alternate_symmetry/") which tells moltemplate to change # the order in the list of atoms in an improper interaction, or the # criteria used to decide whether a new improper interaction should # be created. The default rules are located in "src/nbody_Impropers.py" # ------- Choosing LAMMPS Interaction Styles ------- # LAMMPS supports many different kinds of bonded and non-bonded interactions # which can be selected at run time. Although we specified these above in the # pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, and improper_coeff # commands, we must also specify this in the "In Init" section: write_once("In Init") { units real atom_style full bond_style harmonic angle_style harmonic dihedral_style opls improper_style cvff pair_style lj/cut/coul/long 9.0 11.0 pair_modify mix geometric special_bonds lj/coul 0.0 0.0 0.5 kspace_style pppm 0.0001 } #end of init parameters } # OPLSAA moltemplate-2.22.4/moltemplate/force_fields/build_your_own_force_field/usage_example/000077500000000000000000000000001505070741300312755ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/build_your_own_force_field/usage_example/alkane50.lt000066400000000000000000000133001505070741300332330ustar00rootroot00000000000000# This is a simple example showing how to build a long polymer # (in this case, an alkane chain). I split the # hexadecane molecule into individual CH2 and CH3 monomers. # I defined it this way so that you can easily modify # it to change the length of the alkane chain. import "ch2.lt" # load the definition of the "CH2" object import "ch3.lt" # load the definition of the "CH3" object Alkane50 inherits OPLSAA { create_var {$mol} # optional:force all monomers to share the same molecule-ID # This is a long polymer consisting of 48 CH2 groups and 2 CH3 end-caps. # Rather than create them one-by-one, I decided to create them all # using a single "new" command. Later, I can modify this array. # Create an array of 50 "CH2" objects distributed along the X axis monomers = new CH2 [50].rot(180,1,0,0).move(1.2533223,0,0) # NOTE: the ".rot(180,1,0,0).move(1.2533223,0,0)" means that each # successive monomer is rotated 180 degrees (with respect to the previous # monomer), and then moved 1.2533223 Angstroms down the X axis. # Alternately, if you are reading the coordinates from a file, you don't have # to indicate the position & orientation of each monomer. In that case, use: # monomers = new CH2 [50] # ---- Now, modify the ends: --- # Delete the CH2 groups at the beginning and end, and replace them with CH3. delete monomers[0] delete monomers[49] monomers[0] = new CH3 monomers[49] = new CH3 # Move the CH3 groups to the correct location at either end of the chain: #monomers[0].move(0,0,0) # <--(this monomer is already in the correct place) monomers[49].rot(180.0,0,0,1).move(61.4127927,0,0) #61.4127927=49*1.2533223 ## NOTE: Alternately, you can define the polymer without deleting the ends: # monomers[0] = new CH3 # monomers[1-48] = new CH2[48].rot(180,1,0,0).move(1.2533223,0,0) ## Note: monomers[0] and monomers[1] overlap, so we move 1-48 to make room: # monomers[1-48].rot(180,1,0,0).move(1.2533223,0,0) # move many monomers ## Now add the final monomer at the end: # monomers[49] = new CH3.rot(180.0,0,0,1).move(61.4127927,0,0) # ## NOTE: Alternately, you can read the coordinates from a file. ## In that case, you can use simpler commands: # monomers[0] = new CH3 # monomers[1-48] = new CH2[48] # monomers[49] = new CH3 # Now add a list of bonds connecting the carbon atoms together: # (Angles, dihedrals, impropers will be automatically added later.) write('Data Bond List') { $bond:b1 $atom:monomers[0]/C $atom:monomers[1]/C $bond:b2 $atom:monomers[1]/C $atom:monomers[2]/C $bond:b3 $atom:monomers[2]/C $atom:monomers[3]/C $bond:b4 $atom:monomers[3]/C $atom:monomers[4]/C $bond:b5 $atom:monomers[4]/C $atom:monomers[5]/C $bond:b6 $atom:monomers[5]/C $atom:monomers[6]/C $bond:b7 $atom:monomers[6]/C $atom:monomers[7]/C $bond:b8 $atom:monomers[7]/C $atom:monomers[8]/C $bond:b9 $atom:monomers[8]/C $atom:monomers[9]/C $bond:b10 $atom:monomers[9]/C $atom:monomers[10]/C $bond:b11 $atom:monomers[10]/C $atom:monomers[11]/C $bond:b12 $atom:monomers[11]/C $atom:monomers[12]/C $bond:b13 $atom:monomers[12]/C $atom:monomers[13]/C $bond:b14 $atom:monomers[13]/C $atom:monomers[14]/C $bond:b15 $atom:monomers[14]/C $atom:monomers[15]/C $bond:b16 $atom:monomers[15]/C $atom:monomers[16]/C $bond:b17 $atom:monomers[16]/C $atom:monomers[17]/C $bond:b18 $atom:monomers[17]/C $atom:monomers[18]/C $bond:b19 $atom:monomers[18]/C $atom:monomers[19]/C $bond:b20 $atom:monomers[19]/C $atom:monomers[20]/C $bond:b21 $atom:monomers[20]/C $atom:monomers[21]/C $bond:b22 $atom:monomers[21]/C $atom:monomers[22]/C $bond:b23 $atom:monomers[22]/C $atom:monomers[23]/C $bond:b24 $atom:monomers[23]/C $atom:monomers[24]/C $bond:b25 $atom:monomers[24]/C $atom:monomers[25]/C $bond:b26 $atom:monomers[25]/C $atom:monomers[26]/C $bond:b27 $atom:monomers[26]/C $atom:monomers[27]/C $bond:b28 $atom:monomers[27]/C $atom:monomers[28]/C $bond:b29 $atom:monomers[28]/C $atom:monomers[29]/C $bond:b30 $atom:monomers[29]/C $atom:monomers[30]/C $bond:b31 $atom:monomers[30]/C $atom:monomers[31]/C $bond:b32 $atom:monomers[31]/C $atom:monomers[32]/C $bond:b33 $atom:monomers[32]/C $atom:monomers[33]/C $bond:b34 $atom:monomers[33]/C $atom:monomers[34]/C $bond:b35 $atom:monomers[34]/C $atom:monomers[35]/C $bond:b36 $atom:monomers[35]/C $atom:monomers[36]/C $bond:b37 $atom:monomers[36]/C $atom:monomers[37]/C $bond:b38 $atom:monomers[37]/C $atom:monomers[38]/C $bond:b39 $atom:monomers[38]/C $atom:monomers[39]/C $bond:b40 $atom:monomers[39]/C $atom:monomers[40]/C $bond:b41 $atom:monomers[40]/C $atom:monomers[41]/C $bond:b42 $atom:monomers[41]/C $atom:monomers[42]/C $bond:b43 $atom:monomers[42]/C $atom:monomers[43]/C $bond:b44 $atom:monomers[43]/C $atom:monomers[44]/C $bond:b45 $atom:monomers[44]/C $atom:monomers[45]/C $bond:b46 $atom:monomers[45]/C $atom:monomers[46]/C $bond:b47 $atom:monomers[46]/C $atom:monomers[47]/C $bond:b48 $atom:monomers[47]/C $atom:monomers[48]/C $bond:b49 $atom:monomers[48]/C $atom:monomers[49]/C } } # Alkane50 ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163316030377 # DeltaZh = Lch*sin(theta/2) # = 0.8924307629540046 # DeltaYh = Lch*cos(theta/2) # = 0.6310438442242609 moltemplate-2.22.4/moltemplate/force_fields/build_your_own_force_field/usage_example/ch2.lt000066400000000000000000000041431505070741300323140ustar00rootroot00000000000000# This file contains a definition for the "CH2" molecular subunit. import "oplsaa_simple.lt" # Load the force field settings we will need # Then define "CH2": CH2 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:C $mol:... @atom:CT2H 0.0 0.000000 0.000000 0.000000 $atom:H1 $mol:... @atom:HCan 0.0 0.000000 0.631044 0.892431 $atom:H2 $mol:... @atom:HCan 0.0 0.000000 0.631044 -0.892431 } write('Data Bond List') { $bond:CH1 $atom:C $atom:H1 $bond:CH2 $atom:C $atom:H2 } # Atom type numbers (@atom:CT2H,@atom:HCan) are defined in "oplsaa_simple.lt": # @atom:CT3H "C - CT | -CH3 C: alkane" # @atom:CT2H "C - CT | -CH2- C: alkanes" # @atom:HCan "H - HC | H: alkanes" # In this example, atomic charges are generated by atom type (according to the # rules in oplsaa_simple.lt), and can be omitted. Just leave them as "0.00". # # The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH2 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH2.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 moltemplate-2.22.4/moltemplate/force_fields/build_your_own_force_field/usage_example/ch3.lt000066400000000000000000000043161505070741300323170ustar00rootroot00000000000000# This file contains a definition for the "CH3" molecular subunit. import "oplsaa_simple.lt" # Load the force field settings we will need # Then define "CH3": CH3 inherits OPLSAA { # atom-id mol-id atom-type charge x y z write("Data Atoms") { $atom:C $mol:... @atom:CT3H 0.0 0.000000 0.000000 0.000000 $atom:H1 $mol:... @atom:HCan 0.0 0.000000 0.631044 0.892431 $atom:H2 $mol:... @atom:HCan 0.0 0.000000 0.631044 -0.892431 $atom:H3 $mol:... @atom:HCan 0.0 -0.892431 -0.631044 0.000000 } write('Data Bond List') { $bond:CH1 $atom:C $atom:H1 $bond:CH2 $atom:C $atom:H2 $bond:CH3 $atom:C $atom:H3 } # Atom type numbers (@atom:CT3H,@atom:HCan) are defined in "oplsaa_simple.lt": # @atom:CT3H "C - CT | -CH3 C: alkane" # @atom:CT2H "C - CT | -CH2- C: alkanes" # @atom:HCan "H - HC | H: alkanes" # In this example, atomic charges are generated by atom type (according to the # rules in oplsaa_simple.lt), and can be omitted. Just leave them as "0.00". # # The "..." in "$mol:..." tells moltemplate that this molecule may be part # of a larger molecule, and (if so) to use the larger parent object's # molecule id number as it's own. } # CH3 # Optional: Shift all the coordinates in the +Y direction by 0.4431163. # This way, the carbon atom is no longer located at 0,0,0, but the # axis of an alkane chain containing this monomer is at 0,0,0. # (This makes it more convenient to construct a polymer later. # If this is confusing, then simply add 0.4431163 to the Y # coordinates in the "Data Atoms" section above.) CH3.move(0,0.4431163,0) ######### (scratchwork calculations for the atomic coordinates) ######### # Lcc = 1.5350 # length of the C-C bond (Sp3) # Lch = 1.0930 # length of the C-H bond # theta=2*atan(sqrt(2)) # ~= 109.5 degrees = tetrahedronal angle (C-C-C angle) # DeltaXc = Lcc*sin(theta/2) # = 1.2533222517240594 # DeltaYc = Lcc*cos(theta/2) # = 0.8862326632060754 # # 0.5*DeltaYc = 0.4431163 # DeltaZh = Lch*sin(theta/2) # = 0.892431 # DeltaYh = Lch*cos(theta/2) # = 0.631044 moltemplate-2.22.4/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.min000066400000000000000000000020761505070741300332200ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" include "system.in.charges" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- # Note: The minimization step is not necessary in this example. However # in general, it's always a good idea to minimize the system beforehand. thermo 50 dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz minimize 1.0e-4 1.0e-6 100000 400000 # (The "write_restart" and "read_restart" commands were buggy in 2012, # but they should work also. I prefer "write_data" and "read_data".) write_data system_after_min.data moltemplate-2.22.4/moltemplate/force_fields/build_your_own_force_field/usage_example/run.in.nvt000066400000000000000000000021051505070741300332350ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 3 files: # system.data system.in.init system.in.settings # 2) You must minimize the system beforehand by using "run.in.min". # This will create the file "system_after_min.data" which this file reads. # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- # Read the coordinates generated by an earlier simulation read_data "system_after_min.data" # ------------------------------- Settings Section -------------------------- include "system.in.settings" include "system.in.charges" # ------------------------------- Run Section ------------------------------- # -- simulation protocol -- timestep 1.0 dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 thermo 500 #thermo_modify flush yes run 1000000 write_data system_after_nvt.data moltemplate-2.22.4/moltemplate/force_fields/build_your_own_force_field/usage_example/system.lt000066400000000000000000000015351505070741300331660ustar00rootroot00000000000000import "alkane50.lt" # Defines the "Alkane50" molecule polymer = new Alkane50 # Specify the size of the world the polymer lives in: write_once("Data Boundary") { 0.0 72.0 xlo xhi 0.0 72.0 ylo yhi 0.0 72.0 zlo zhi } ############################################################################### # Note: If you want to create multiple polymers, and/or mix them with other # molecules, just add more "new" commands, for example: # polymer1 = new Alkane50.move(0,0,10) # polymer2 = new Alkane50.move(0,0,20) # : # ...or use array notation, for example: # polymers = new Alkane50[20].move(0,0,10) # # Note: Multidimensional arrays can be used to fill a planar region or a volume # polymers = new Alkane50 [4].move(0, 0, 30.0) # [4].move(0, 30.0, 0) # [2].move(70.0, 0, 0) moltemplate-2.22.4/moltemplate/force_fields/compass_original_format/000077500000000000000000000000001505070741300257765ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/compass_original_format/README.txt000066400000000000000000000030531505070741300274750ustar00rootroot00000000000000This directoroy contains the COMPASS force field parameters in the original MSI file format ("compass_published.frc" which is distributed with "msi2lmp"). It can be converted into moltemplate format using the following command: msifrc2lt.py -name COMPASS < compass_published.frc > compass_published.lt --- Credits: ---- This is an incomplete version of the COMPASS force field based on available public sources. Parameters for some common chemical groups are missing (for example, the NH2 amine group). The commercial version of COMPASS is much larger and presumably includes more up to date parameters and parameters for a wider range of atom types and molecule types. (However files containing those force field parameters are not publicly available.) This file has been graciously made available by Materials Design Inc. Here is a comment from "compass_published.frc": "This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that we neither support this version, nor make any warranty as to the correctness of the parameters. We have checked the numbers against the literature, but of course there may still be errors, including errors of interpretation. Also, the current version of COMPASS may well be different that that originally published. If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com" (Note: This file predates moltemplate and was intended for use with other software. Paul Saxe cannot be expected to answer questions related to moltemplate.) moltemplate-2.22.4/moltemplate/force_fields/compass_original_format/compass_published.frc000066400000000000000000002015231505070741300322010ustar00rootroot00000000000000!BIOSYM forcefield 1 #version compass_published.frc 1.1 30-Jun-09 #version compass_published.frc 1.0 01-Jun-09 #define compass !Ver Ref Function Label !---- --- --------------------------------- ------ 1.0 1 atom_types compass 1.0 1 equivalence compass 1.0 1 quartic_bond compass 1.0 1 quartic_angle compass 1.0 1 bond-bond compass 1.0 1 bond-bond_1_3 compass 1.0 1 bond-angle compass 1.0 1 torsion_3 compass 1.0 1 end_bond-torsion_3 compass 1.0 1 middle_bond-torsion_3 compass 1.0 1 angle-torsion_3 compass 1.0 1 wilson_out_of_plane compass 1.0 1 angle-angle compass 1.0 1 angle-angle-torsion_1 compass 1.0 1 nonbond(9-6) compass 1.0 1 bond_increments compass 1.0 1 templates compass #atom_types compass > Atom type definitions for any variant of compass > Masses from CRC 1973/74 pages B-250. !Ver Ref Type Mass Element Comment !---- --- ---- ---------- ------- ----------------------------------------- 1.0 5 ar 39.94400 Ar argon 1.0 1 c3a 12.01115 C aromatic carbon 1.0 5 c1o 12.01115 C carbon in CO 1.0 5 c2= 12.01115 C carbon in CO2 and CS2 1.0 7 c3' 12.01115 C carbonyl carbon [one polar substituent] 1.0 1 c4 12.01115 C generic sp3 carbon 1.0 8 c41o 12.01115 C carbon, sp3, in methanol 1.0 8 c43o 12.01115 C carbon, sp3 in secondary alcohols 1.0 1 c43 12.01115 C sp3 carbon with three heavy atoms attached 1.0 1 c44 12.01115 C sp3 carbon with four heavy atoms attached 1.0 3 c4o 12.01115 C alpha carbon 1.0 9 c4z 12.01115 C carbon, sp3, bonded to -N3 1.0 1 h1 1.00797 H nonpolar hydrogen 1.0 5 h1h 1.00797 H hydrogen in H2 1.0 3 h1o 1.00797 H strongly polar hydrogen, bonded to O,F 1.0 5 he 4.00300 He helium 1.0 5 kr 83.80000 Kr krypton 1.0 5 n1n 14.00670 N nitrogen in N2 1.0 5 n1o 14.00670 N nitrogen in NO 1.0 5 n1z 14.00670 N nitrogen, terminal atom in -N3 1.0 4 n2= 14.00670 N nitrogen 1.0 5 n2o 14.00670 N nitrogen in NO2 1.0 9 n2t 14.00670 N nitrogen, central atom in -N3 1.0 9 n2z 14.00670 N nitrogen, first atom in -N3 1.0 7 n3m 14.00670 N sp3 nitrogen in amides without hydrogen 1.0 6 n3o 14.00670 N nitrogen in nitro group 1.0 5 ne 20.18300 Ne neon 1.0 5 o1= 15.99940 O oxygen in NO2 and SO2 [and carbonyl] 1.0 5 o1=* 15.99940 O oxygen in CO2 1.0 6 o12 15.99940 O oxygen in nitro group (-NO2) 1.0 5 o1c 15.99940 O oxygen in CO 1.0 5 o1n 15.99940 O oxygen in NO 1.0 5 o1o 15.99940 O oxygen in O2 1.0 2 o2 15.99940 O generic oxygen with two bonds attached 1.0 3 o2e 15.99940 O ether oxygen 1.0 3 o2h 15.99940 O hydroxyl oxygen 1.0 6 o2n 15.99940 O oxygen in nitrates 1.0 7 o2s 15.99940 O ester oxygen 1.0 2 o2z 15.99940 O oxygen, in siloxanes and zeolites 1.0 4 p4= 30.97380 P phosphorous 1.0 5 s1= 32.06400 S sulfur in CS2 1.0 5 s2= 32.06400 S sulfur in SO2 1.0 2 si4 28.08600 Si generic silicon with four bonds attached 1.0 2 si4c 28.08600 Si a subset of si4, non-hydrogen atom attached [siloxanes] 1.0 5 xe 131.30000 Xe xenon #equivalence compass ! Equivalences ! ----------------------------------------- !Ver Ref Type NonB Bond Angle Torsion OOP !---- --- ---- ---- ---- ----- ------- ---- 1.0 5 ar ar ar ar ar ar 1.0 5 c1o c1o c1o c1o c1o c1o 1.0 5 c2= c2= c2= c2= c2= c2= 1.0 1 c3a c3a c3a c3a c3a c3a 1.0 7 c3' c3' c3' c3' c3' c3' 1.0 1 c4 c4 c4 c4 c4 c4 1.0 8 c41o c41o c4 c4 c4 c4 1.0 8 c43o c43o c4 c4 c4 c4 1.0 1 c43 c43 c4 c4 c4 c4 1.0 1 c44 c44 c4 c4 c4 c4 1.0 3 c4o c4o c4 c4 c4 c4 1.0 9 c4z c4z c4 c4 c4 c4 1.0 1 h1 h1 h1 h1 h1 h1 1.0 5 h1h h1h h1h h1 h1 h1 1.0 3 h1o h1o h1 h1 h1 h1 1.0 5 he he he he he he 1.0 5 kr kr kr kr kr kr 1.0 5 n1n n1n n1n n1n n1n n1n 1.0 5 n1o n1o n1o n1o n1o n1o 1.0 9 n1z n1z n1t n1t n1t n1t 1.0 4 n2= n2= n2= n2= n2= n2= 1.0 5 n2o n2o n2o n2o n2o n2o 1.0 9 n2t n2t n2t n2t n2t n2t 1.0 9 n2z n2z n2z n2z n2z n2z 1.0 7 n3m n3m n3m n3m n3m n3m 1.0 6 n3o n3o n3o n3o n3o n3o 1.0 5 ne ne ne ne ne ne 1.0 5 o1= o1= o1= o1= o1= o1= 1.0 5 o1=* o1=* o1= o1= o1= o1= 1.0 6 o12 o12 o1= o1= o1= o1= 1.0 5 o1c o1c o1c o1c o1c o1c 1.0 5 o1n o1n o1n o1n o1n o1n 1.0 5 o1o o1o o1o o1o o1o o1o 1.0 2 o2 o2 o2 o2 o2 o2 1.0 3 o2h o2h o2h o2 o2 o2 1.0 3 o2e o2e o2e o2 o2 o2 1.0 6 o2n o2n o2n o2n o2 o2 1.0 7 o2s o2s o2e o2 o2 o2 1.0 2 o2z o2z o2z o2z o2z o2z 1.0 4 p4= p4= p4= p4= p4= p4= 1.0 5 s1= s1= s1= s1= s1= s1= 1.0 5 s2= s2= s2= s2= s2= s2= 1.0 2 si4 si4 si4 si4 si4 si4 1.0 2 si4c si4c si4 si4 si4 si4 1.0 5 xe xe xe xe xe xe #quartic_bond compass > E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4 !Ver Ref I J R0 K2 K3 K4 !---- --- ---- ---- ------- -------- --------- -------- 1.0 1 c3a c3a 1.4170 470.8361 -627.6179 1327.6345 1.0 1 c3a c4 1.5010 321.9021 -521.8208 572.1628 1.0 1 c3a h1 1.0982 372.8251 -803.4526 894.3173 1.0 1 c4 c4 1.5300 299.6700 -501.7700 679.8100 1.0 1 c4 h1 1.1010 345.0000 -691.8900 844.6000 1.0 2 o2z si4 1.6400 350.1232 -517.3424 673.7067 1.0 3 c3a o2 1.3768 428.8798 -738.2350 1114.9655 1.0 3 c3a o2e 1.3768 428.8798 -738.2351 1114.9655 1.0 3 c3a o2h 1.3768 428.8798 -738.2351 1114.9655 1.0 3 c4 o2e 1.4200 400.3954 -835.1951 1313.0142 1.0 3 c4 o2h 1.4200 400.3954 -835.1951 1313.0142 1.0 3 h1 o2h 0.9494 540.3633 -1311.8663 2132.4446 1.0 4 c3a n2= 1.4000 350.0000 0.0000 0.0000 1.0 4 c3a p4= 1.7890 197.7020 -332.2510 325.7160 1.0 4 c4 n2= 1.4740 337.0600 -147.3700 213.6330 1.0 4 c4 p4= 1.8000 218.1400 -329.5110 290.3490 1.0 4 cl1p p4= 2.0000 158.7770 -239.1290 210.0840 1.0 4 f1p p4= 1.5650 340.0000 -882.3840 1197.9190 1.0 4 h1 n2= 1.0310 540.1120 -1500.2952 2431.0080 1.0 4 h1 p4= 1.4300 285.2040 -575.6850 677.8460 1.0 4 n2= p4= 1.5980 393.0060 -751.4050 767.4310 1.0 4 n3 p4= 1.6780 329.0000 -713.7950 902.9190 1.0 4 o2 p4= 1.6000 333.0980 -726.6230 924.6200 1.0 5 h1h h1h 0.7412 414.2185 -805.6549 914.1296 1.0 5 n1n n1n 1.0977 1651.3730 -4069.3178 5984.9629 1.0 5 o1o o1o 1.2074 846.7150 -2247.1760 3478.9900 1.0 5 c1o o1c 1.1283 1368.7676 -3157.0007 4247.5298 1.0 5 n1o o1n 1.1506 1147.8362 -3167.7349 5099.5811 1.0 5 o1= s2= 1.4308 730.8387 -1531.7910 1859.7753 1.0 5 c2= o1= 1.1600 1161.3421 -2564.5706 3932.8735 1.0 5 n2o o1= 1.1930 620.0000 -1808.6018 3077.5918 1.0 5 c2= s1= 1.5540 559.0065 -1348.6633 1248.8604 1.0 6 c3a n3o 1.4300 313.8329 -568.6087 600.9597 1.0 6 c4 n3o 1.4740 301.6051 -535.7028 555.0420 1.0 6 c4 o2n 1.4350 400.3954 -835.1951 1313.0142 1.0 6 h1 n3o 1.0400 439.9346 -943.7307 1180.9318 1.0 6 n3o o1= 1.2100 765.0664 -2070.2830 2793.3218 1.0 6 n3o o2n 1.4020 300.0000 -1000.0000 2000.0000 1.0 7 c3' o2e 1.3750 368.7309 -832.4784 1274.0231 1.0 7 c3' c4 1.5140 312.3719 -465.8290 473.8300 1.0 7 c3' o1= 1.2160 823.7948 -1878.7939 2303.5310 1.0 7 c3' c3a 1.4890 339.3574 -655.7236 670.2362 1.0 7 c3' n3m 1.3850 359.1591 -558.4730 1146.3810 1.0 7 c3a n3m 1.3950 344.0452 -652.1208 1022.2242 1.0 9 n1t n1t 1.1354 1337.7450 -2675.4900 3121.4049 1.0 9 n2z n2t 1.2343 720.3345 -1542.6689 1799.7804 1.0 9 n2t n1t 1.1354 1198.7450 -2675.4900 3121.4049 1.0 9 n2z c4 1.4814 324.4578 -648.9156 757.0681 1.0 9 n2z h1 1.0221 440.1623 -960.3246 1120.3787 1.0 10 c3a si4 1.8634 233.2433 -276.8692 161.6659 1.0 10 c4 si4 1.8995 189.6536 -279.4210 307.5135 1.0 10 h1 si4 1.4783 202.7798 -305.3603 280.2685 1.0 10 si4 si4 2.3384 114.2164 -140.4212 80.7084 1.0 10 c4 n3m 1.4000 350.0000 0.0000 0.0000 #quartic_angle compass > Delta = Theta - Theta0 > E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4 !Ver Ref I J K Theta0 K2 K3 K4 !---- --- ---- ---- ---- -------- ------- -------- -------- 1.0 1 c3a c3a c3a 118.9000 61.0226 -34.9931 0.0000 1.0 1 c3a c3a c4 120.0500 44.7148 -22.7352 0.0000 1.0 1 c3a c3a h1 117.9400 35.1558 -12.4682 0.0000 1.0 1 c3a c4 c3a 111.0000 44.3234 -9.4454 0.0000 1.0 1 c3a c4 c4 108.4000 43.9594 -8.3924 -9.3379 1.0 1 c3a c4 h1 111.0000 44.3234 -9.4454 0.0000 1.0 1 c4 c4 c4 112.6700 39.5160 -7.4430 -9.5583 1.0 1 c4 c4 h1 110.7700 41.4530 -10.6040 5.1290 1.0 1 h1 c4 h1 107.6600 39.6410 -12.9210 -2.4318 1.0 2 h1 o2z si4 122.8000 23.7764 -19.8152 9.6331 1.0 2 si4 o2z si4 159.0000 8.5000 -13.4188 -4.1785 1.0 2 c3a si4 o2z 114.9060 23.0218 -31.3993 24.9814 1.0 2 c4 si4 o2z 114.9060 23.0218 -31.3993 24.9814 1.0 2 h1 si4 o2z 107.4000 57.6643 -10.6506 4.6274 1.0 2 o2z si4 o2z 110.7000 70.3069 -6.9375 0.0000 1.0 3 c3a c3a o2 123.4200 73.6781 -21.6787 0.0000 1.0 3 c4 c4 o2 111.2700 54.5381 -8.3642 -13.0838 1.0 3 h1 c4 o2 108.7280 58.5446 -10.8088 -12.4006 1.0 3 c3a o2 c4 102.9695 38.9739 -6.2595 -8.1710 1.0 3 c3a o2 h1 108.1900 53.1250 -8.5016 0.0000 1.0 3 c4 o2 c4 104.5000 35.7454 -10.0067 -6.2729 1.0 3 c4 o2 h1 105.8000 52.7061 -12.1090 -9.8681 1.0 4 c3a c3a n2= 120.0000 60.0000 0.0000 0.0000 1.0 4 c3a c3a p4= 120.0010 47.8410 -15.2290 -10.9070 1.0 4 c4 c4 n2= 117.3170 55.2420 0.0000 0.0000 1.0 4 h1 c4 n2= 107.4990 62.7310 0.0000 0.0000 1.0 4 h1 c4 p4= 110.8860 33.8300 -7.0430 -7.2460 1.0 4 c4 n2= h1 117.2000 37.2620 0.0000 0.0000 1.0 4 h1 n2= h1 110.9100 31.0910 0.0000 0.0000 1.0 4 h1 n2= p4= 120.0000 26.0680 -8.2980 -5.9430 1.0 4 p4= n2= p4= 135.0000 23.8680 -8.7360 0.0000 1.0 4 c4 n3 p4= 120.0830 25.0010 -6.1170 -5.4570 1.0 4 h1 n3 p4= 120.0830 25.0010 -6.1170 -5.4570 1.0 4 c4 o2 p4= 118.2830 35.0010 -10.3600 -7.8700 1.0 4 h1 o2 p4= 117.0000 26.0310 -5.8280 -5.6200 1.0 4 c3a p4= c3a 110.2310 56.1850 -17.3160 -12.7280 1.0 4 c3a p4= h1 108.2310 36.1850 -6.4880 -7.6460 1.0 4 c3a p4= n2= 109.6000 63.0620 -19.7400 -14.3290 1.0 4 c3a p4= n3 108.1650 70.9770 -11.5480 -15.1090 1.0 4 c3a p4= o2 107.3650 71.9770 -10.9430 -15.2900 1.0 4 c4 p4= c4 102.5000 48.2320 -5.7980 -9.9660 1.0 4 c4 p4= h1 102.9000 52.0710 -6.4680 -10.7730 1.0 4 c4 p4= n2= 119.3000 47.3660 -14.6410 -10.7360 1.0 4 h1 p4= h1 101.4080 39.6950 -5.1340 -8.2270 1.0 4 h1 p4= n2= 110.0330 45.9780 -14.0520 -10.3990 1.0 4 h1 p4= n3 103.9780 68.2570 -9.2210 -14.1740 1.0 4 h1 p4= o2 103.9780 73.2570 -9.8970 -15.2120 1.0 4 n2= p4= n2= 125.0000 90.5230 -20.8010 -19.6020 1.0 4 n2= p4= n3 123.2150 89.9230 -32.6120 -21.0960 1.0 4 n2= p4= o2 112.2150 99.9230 -32.0930 -22.8210 1.0 4 n3 p4= n3 107.1000 85.7690 -5.7790 -17.4890 1.0 4 n3 p4= o2 108.3000 86.7690 -5.1750 -17.6710 1.0 4 o2 p4= o2 107.5000 86.7690 -4.5700 -17.8520 1.0 5 o1= c2= o1= 180.0000 57.1000 0.0000 0.0000 1.0 5 s1= c2= s1= 180.0000 48.0000 0.0000 0.0000 1.0 5 o1= n2o o1= 134.1000 150.0000 -82.1013 -40.0005 1.0 5 o1= s2= o1= 119.3000 115.2627 -35.6278 -26.1261 1.0 6 c3a c3a n3o 118.8000 29.2436 -8.8495 -6.6020 1.0 6 h1 c4 n3o 107.0000 54.9318 -9.1333 -11.5434 1.0 6 h1 c4 o2n 108.7280 58.5446 -10.8088 -12.4006 1.0 6 c3a n3o o1= 117.7000 63.9404 -18.4524 -14.3129 1.0 6 c4 n3o o1= 117.5000 64.5228 -18.4582 -14.4215 1.0 6 h1 n3o o1= 115.7000 53.8034 -14.1991 -11.8708 1.0 6 o1= n3o o1= 128.0000 95.1035 -47.4240 -27.9164 1.0 6 c4 o2n n3o 108.5000 55.7454 -10.0067 -6.2729 1.0 6 c4 c4 o2n 105.0000 54.5381 -8.3642 -13.0838 1.0 6 o2n n3o o1= 112.8000 85.5228 -18.4582 -14.4215 1.0 7 c3' o2 c4 109.0000 38.9739 -6.2595 -8.1710 1.0 7 c3' c4 h1 107.8594 38.0833 -17.5074 0.0000 1.0 7 c3' n3m c3' 121.9556 76.3105 -26.3166 -17.6944 1.0 7 c3a c3a c3' 116.0640 71.2598 -15.8273 2.0506 1.0 7 c3a c3' n3m 108.4400 84.8377 -19.9640 2.7405 1.0 7 c3a c3' o1= 125.5320 72.3167 -16.0650 2.0818 1.0 7 c3a c3a n3m 120.7640 73.2738 -27.4033 13.3920 1.0 7 c3a n3m c3' 120.0700 47.1131 -32.5592 13.1257 1.0 7 o1= c3' o2 118.9855 98.6813 -22.2485 10.3673 1.0 7 o1= c3' c4 119.3000 65.1016 -17.9766 0.0000 1.0 7 o2 c3' c4 100.3182 88.8631 -3.8323 -7.9802 1.0 7 n3m c3' o1= 121.5420 92.5720 -34.4800 -11.1871 1.0 9 n2z n2t n1t 171.6211 47.7899 0.0000 0.0000 1.0 9 n2t n2z h1 110.0345 55.7635 0.6618 0.0022 1.0 9 n2t n2z c4 113.5017 82.6294 0.9845 0.0033 1.0 9 n2z c4 h1 107.9744 52.7803 0.6615 0.0023 1.0 9 n2z c4 c4 110.9900 77.9387 0.9499 0.0033 1.0 10 c3a c3a si4 120.0000 30.4689 -23.5439 0.0000 1.0 10 c4 c4 si4 112.6700 39.5160 -7.4430 0.0000 1.0 10 h1 c4 si4 112.0355 28.7721 -13.9523 0.0000 1.0 10 c3a si4 h1 109.5932 41.9497 -42.3639 48.1442 1.0 10 c4 si4 c4 113.1855 36.2069 -20.3939 20.0172 1.0 10 c4 si4 h1 112.0977 36.4832 -12.8094 0.0000 1.0 10 h1 si4 h1 108.6051 32.5415 -8.3164 0.0000 1.0 10 c4 si4 si4 113.0000 19.4692 -34.3471 0.0000 1.0 10 h1 si4 si4 112.0893 22.5062 -11.5926 0.0000 1.0 10 si4 si4 si4 114.2676 24.9501 -19.5949 0.0000 #bond-bond compass > E = K(b,b') * (R - R0) * (R' - R0') !Ver Ref I J K K(b,b') !---- --- ---- ---- ---- ------- 1.0 1 c3a c3a c3a 68.2856 1.0 1 c3a c3a c4 12.0676 1.0 1 c3a c3a h1 1.0795 1.0 1 c3a c4 h1 2.9168 1.0 1 c4 c4 h1 3.3872 1.0 1 h1 c4 h1 5.3316 1.1 2 h1 c4 si4 6.3820 1.0 2 h1 o2z si4 6.3820 1.0 2 si4 o2z si4 41.1143 1.0 2 c4 si4 o2z 5.4896 1.0 2 h1 si4 o2z 11.6183 1.0 2 o2z si4 o2z 41.1143 1.0 3 c3a c3a o2 48.4754 1.0 3 h1 c3a o2 4.5800 1.0 3 c4 c4 o2 11.4318 1.0 3 h1 c4 o2 23.1979 1.0 3 o2 c4 o2 8.2983 1.0 3 c3a o2 h1 20.6577 1.0 3 c4 o2 c4 -7.1131 1.0 3 c4 o2 h1 -9.6879 1.0 4 c4 c4 n2= 22.7100 1.0 4 h1 c4 n2= 5.6640 1.0 4 h1 c4 p4= 1.0500 1.0 4 c4 n2= h1 12.5630 1.0 4 h1 n2= h1 1.4570 1.0 4 h1 n2= p4= -18.2870 1.0 4 p4= n2= p4= 20.0000 1.0 4 c4 p4= c4 6.2460 1.0 4 c4 p4= h1 3.8820 1.0 4 c4 p4= n2= 1.0720 1.0 4 h1 p4= h1 20.0000 1.0 4 h1 p4= n2= 12.5700 1.0 4 n2= p4= n2= 20.0000 1.0 5 o1= c2= o1= 275.4350 1.0 5 s1= c2= s1= 100.7369 1.0 5 o1= n2o o1= 20.0000 1.0 5 o1= s2= o1= 20.0000 1.0 6 c3a c3a n3o 21.0495 1.0 6 c4 c4 o2n 11.4318 1.0 6 h1 c4 n3o 3.3770 1.0 6 h1 c4 o2n 23.1979 1.0 6 c3a n3o o1= 93.7948 1.0 6 o2n n3o o1= 80.0000 1.0 6 c4 n3o o1= 48.1403 1.0 6 h1 n3o o1= 14.8226 1.0 6 o1= n3o o1= 265.7106 1.0 7 c3' o2 c3a 69.5999 1.0 7 c3' c4 h1 2.2522 1.0 7 c3' n3m c3' 25.9530 1.0 7 c3a c4 o2 0.0000 1.0 7 c3a o2 c3a 0.0000 1.0 7 c3' c3a c3a 37.8749 1.0 7 c3a c3' n3m 0.0000 1.0 7 c3a c3' o1= 116.9445 1.0 7 c3a c3a n3m 37.8749 1.0 7 c3a n3m c3' 0.0000 1.0 7 o1= c3' o2 210.1813 1.0 7 c4 c3' o1= 77.5201 1.0 7 c4 c3' o2 19.1069 1.0 7 n3m c3' o1= 138.4954 1.0 9 h1 n2z n2t 14.9026 1.0 9 n2z n2t n1t 204.9909 1.0 9 n2t n2z c4 84.2075 1.0 9 n2z c4 h1 18.4621 1.0 9 n2z c4 c4 36.9309 1.0 10 h1 c4 si4 1.6561 1.0 10 c3a c3a si4 21.3938 1.0 10 c3a si4 h1 3.9264 1.0 10 c4 si4 c4 3.7419 1.0 10 c4 si4 h1 3.9340 1.0 10 c4 si4 si4 2.3030 1.0 10 h1 si4 h1 4.6408 1.0 10 h1 si4 si4 3.5172 1.0 10 si4 si4 si4 6.0704 #bond-bond_1_3 compass > E = K(b,b') * (R - R0) * (R' - R0') !Ver Ref I J K L K(b,b') !--- --- ----- ----- ----- ----- -------- 1.0 1 c3a c3a c3a c3a 53.0000 1.0 1 c3a c3a c3a c4 2.5085 1.0 1 c3a c3a c3a h1 -6.2741 1.0 1 c4 c3a c3a h1 0.8743 1.0 1 h1 c3a c3a h1 -1.7077 1.0 1 c3a c3a c4 h1 -3.4826 1.0 3 c3a c3a c3a o2 -2.2436 1.0 3 h1 c3a c3a o2 -2.0517 1.0 3 c3a c3a o2 h1 1.1590 #bond-angle compass > E = K * (R - R0) * (Theta - Theta0) !Ver Ref I J K K(b,theta) K(b',theta) !---- --- ---- ---- ---- ---------- ----------- 1.0 1 c3a c3a c3a 28.8708 1.0 1 c3a c3a c4 31.0771 47.0579 1.0 1 c3a c3a h1 20.0033 24.2183 1.0 1 c3a c4 h1 26.4608 11.7717 1.0 1 c4 c4 c4 8.0160 1.0 1 c4 c4 h1 20.7540 11.4210 1.0 1 h1 c4 h1 18.1030 1.0 2 h1 o2z si4 18.0902 31.0726 1.0 2 si4 o2z si4 28.6686 1.0 2 c4 si4 o2z 6.4278 20.5669 1.0 2 h1 si4 o2z 6.4278 20.5669 1.0 2 o2z si4 o2z 23.4380 1.0 3 c3a c3a o2 58.4790 107.6806 1.0 3 c4 c4 o2 2.6868 20.4033 1.0 3 h1 c4 o2 4.6189 55.3270 1.0 3 c3a o2 h1 53.8614 23.9224 1.0 3 c4 o2 c4 -2.8112 1.0 3 c4 o2 h1 28.5800 18.9277 1.0 4 c4 c4 n2= 19.2440 59.4220 1.0 4 h1 c4 n2= 6.4070 46.3730 1.0 4 h1 c4 p4= 19.8120 16.9400 1.0 4 c4 n2= h1 18.4860 7.8370 1.0 4 h1 n2= h1 8.4900 1.0 4 h1 n2= p4= 40.0630 90.7910 1.0 4 c4 p4= c4 12.8050 1.0 4 c4 p4= h1 11.1260 -19.4700 1.0 4 c4 p4= n2= -7.1280 26.3530 1.0 4 h1 p4= n2= -24.3830 72.9250 1.0 5 o1= n2o o1= -50.0000 1.0 5 o1= s2= o1= 45.0585 1.0 6 c3a c3a n3o 30.5211 59.8025 1.0 6 c4 c4 o2n 2.6868 20.4033 1.0 6 h1 c4 n3o 12.2491 30.5314 1.0 6 h1 c4 o2n 4.6189 55.3270 1.0 6 c3a n3o o1= 40.3757 92.1955 1.0 6 c4 n3o o1= 27.2141 93.9927 1.0 6 h1 n3o o1= -8.6275 58.6036 1.0 6 o1= n3o o1= 95.6936 1.0 7 c3' o2 c4 21.5366 -16.6748 1.0 7 c3' c4 h1 15.5988 14.6287 1.0 7 c3' n3m c3' 20.0533 1.0 7 c3' c3a c3a 23.6977 45.8865 1.0 7 c3a c3a n3m 35.8865 53.6977 1.0 7 c3a c3' o1= 72.8758 76.1093 1.0 7 o1= c3' o2 79.4497 57.0987 1.0 7 c4 c3' o1= 31.8455 46.6613 1.0 7 c4 c3' o2 1.3435 4.6978 1.0 7 n3m c3' o1= 62.7124 52.4045 1.0 9 h1 n2z n2t 37.4419 141.1218 1.0 9 n2z n2t n1t 25.5611 1.2222 1.0 9 n2t n2z c4 195.9722 88.2679 1.0 9 n2z c4 h1 61.9652 3.3182 1.0 9 n2z c4 c4 67.8888 34.8803 1.0 10 c3a c3a si4 14.5831 23.7679 1.0 10 h1 c4 si4 16.6908 18.2764 1.0 10 c3a si4 h1 22.5947 8.7811 1.0 10 c4 si4 c4 18.5805 1.0 10 c4 si4 h1 13.3961 7.4104 1.0 10 c4 si4 si4 16.9455 11.4377 1.0 10 h1 si4 h1 9.3467 1.0 10 h1 si4 si4 5.6630 2.0706 1.0 10 si4 si4 si4 8.9899 #torsion_3 compass > E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] } !Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0 !---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------ 1.0 1 c3a c3a c3a c3a 8.3667 0.0 1.2000 0.0 0.0000 0.0 1.0 1 c3a c3a c3a c4 0.0000 0.0 4.4072 0.0 0.0000 0.0 1.0 1 c3a c3a c3a h1 0.0000 0.0 3.9661 0.0 0.0000 0.0 1.0 1 c4 c3a c3a h1 0.0000 0.0 1.5590 0.0 0.0000 0.0 1.0 1 h1 c3a c3a h1 0.0000 0.0 2.3500 0.0 0.0000 0.0 1.0 1 c3a c3a c4 c3a -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 1.0 1 c3a c3a c4 c4 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 1.0 1 c3a c3a c4 h1 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 1.0 1 c3a c4 c4 h1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 1.0 1 c4 c4 c4 c4 0.0000 0.0 0.0514 0.0 -0.1430 0.0 1.0 1 c4 c4 c4 h1 0.0000 0.0 0.0316 0.0 -0.1681 0.0 1.0 1 h1 c4 c4 h1 -0.1432 0.0 0.0617 0.0 -0.1530 0.0 1.0 1 * c3a c3a * 0.0000 0.0 4.5000 0.0 0.0000 0.0 1.0 1 * c4 c4 * 0.0000 0.0 0.0000 0.0 -0.1530 0.0 1.0 2 h1 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0500 0.0 1.0 2 h1 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0500 0.0 1.0 2 h1 o2z si4 o2z 0.0000 0.0 0.0000 0.0 -0.0500 0.0 1.0 2 si4 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0100 0.0 1.0 2 si4 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0100 0.0 1.0 2 si4 o2z si4 o2z -0.2250 0.0 0.0000 0.0 -0.0100 0.0 1.0 2 * o2z si4 * 0.0000 0.0 0.0000 0.0 -0.0100 0.0 1.0 3 c3a c3a c3a o2 0.0000 0.0 4.8498 0.0 0.0000 0.0 1.0 3 h1 c3a c3a o2 0.0000 0.0 1.7234 0.0 0.0000 0.0 1.0 3 c3a c3a o2 c4 0.0000 0.0 1.5000 0.0 0.0000 0.0 1.0 3 c3a c3a o2 h1 -0.6900 0.0 0.5097 0.0 0.0095 0.0 1.0 3 c4 c4 c4 o2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 1.0 3 h1 c4 c4 o2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 1.0 3 o2 c4 c4 o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 1.0 3 c4 c4 o2 c4 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 1.0 3 c4 c4 o2 h1 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 1.0 3 h1 c4 o2 c3a 0.9513 0.0 0.1155 0.0 0.0720 0.0 1.0 3 h1 c4 o2 c4 0.5302 0.0 0.0000 0.0 -0.3966 0.0 1.0 3 h1 c4 o2 h1 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 1.0 4 c3a c3a c3a p4= 0.0000 0.0 5.4770 0.0 0.0000 0.0 1.0 4 h1 c3a c3a p4= 0.0000 0.0 2.2700 0.0 0.0000 0.0 1.0 4 c3a c3a p4= h1 -0.2720 0.0 1.1900 0.0 0.0000 0.0 1.0 4 c3a c3a p4= n2= -0.2720 0.0 1.1900 0.0 0.0000 0.0 1.0 4 c4 c4 c4 n2= 0.0970 0.0 0.0720 0.0 -0.2580 0.0 1.0 4 h1 c4 c4 n2= -0.1510 0.0 0.0100 0.0 -0.1860 0.0 1.0 4 c4 c4 n2= h1 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0 1.0 4 h1 c4 n2= h1 1.2660 0.0 -0.7740 0.0 0.0380 0.0 1.0 4 h1 c4 p4= c4 0.0000 0.0 0.0000 0.0 -0.0680 0.0 1.0 4 h1 c4 p4= h1 0.0000 0.0 0.0000 0.0 -0.0680 0.0 1.0 4 h1 c4 p4= n2= 0.0000 0.0 0.0000 0.0 -0.0680 0.0 1.0 4 h1 n2= p4= c3a 0.0000 0.0 0.0000 0.0 -0.3500 0.0 1.0 4 h1 n2= p4= c4 0.0000 0.0 0.0000 0.0 -0.3690 0.0 1.0 4 h1 n2= p4= h1 0.0000 0.0 0.0000 0.0 -0.3500 0.0 1.0 4 h1 n2= p4= o2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 1.0 4 p4= n2= p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 1.0 4 p4= n2= p4= n2= 1.8000 0.0 0.5000 0.0 2.0000 0.0 1.0 4 h1 n3 p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 1.0 4 h1 n3 p4= n2= 0.0000 0.0 0.0000 0.0 0.0000 0.0 1.0 4 h1 n3 p4= o2 0.0000 0.0 0.0000 0.0 0.0000 0.0 1.0 4 h1 o2 p4= h1 5.7080 0.0 2.1180 0.0 0.0000 0.0 1.0 4 h1 o2 p4= n2= 5.7080 0.0 2.1180 0.0 0.0000 0.0 1.0 4 h1 o2 p4= o2 5.7080 0.0 2.1180 0.0 0.0000 0.0 1.0 4 * o2 p4= * 5.7080 0.0 2.1180 0.0 0.0000 0.0 1.0 4 * c3a n2= * 0.0000 0.0 1.0000 0.0 0.0000 0.0 1.0 4 * c3a p4= * -0.2720 0.0 1.1900 0.0 0.0000 0.0 1.0 4 * c4 n2= * 0.0000 0.0 0.0000 0.0 -0.0200 0.0 1.0 4 * c4 p4= * 0.0000 0.0 0.0000 0.0 -0.0680 0.0 1.0 4 * n2= p4= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0 1.0 4 * n3 p4= * 0.0000 0.0 0.0000 0.0 0.0000 0.0 1.0 6 c3a c3a c3a n3o 0.0000 0.0 7.2124 0.0 0.0000 0.0 1.0 6 h1 c3a c3a n3o 0.0000 0.0 2.9126 0.0 0.0000 0.0 1.0 6 c3a c3a n3o o1= 0.0000 0.0 1.1600 0.0 0.0000 0.0 1.0 6 c4 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0 1.0 6 h1 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0 1.0 6 c4 c4 o2 n3o 0.0000 0.0 -0.4000 0.0 -0.2000 0.0 1.0 6 o1= n3o o2 c4 0.0000 0.0 2.0000 0.0 0.0000 0.0 1.0 7 c3' c3a c3a c3a 0.0000 0.0 4.6282 0.0 0.0000 0.0 1.0 7 c3' c3a c3a h1 0.0000 0.0 2.1670 0.0 0.0000 0.0 1.0 7 c3' n3m c3a c3a 0.0000 0.0 0.6500 0.0 0.0000 0.0 1.0 7 c3' n3m c3' o1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0 1.0 7 c3' o2 c4 c4 0.1302 0.0 -0.3250 0.0 0.1134 0.0 1.0 7 c3' o2 c4 h1 0.9513 0.0 0.1155 0.0 0.0000 0.0 1.0 7 c3a c3a c3' o1= 0.0000 0.0 0.7800 0.0 0.0000 0.0 1.0 7 c3a c3a c3a n3m 0.0000 0.0 3.4040 0.0 0.0000 0.0 1.0 7 c3a n3m c3' o1= 0.0000 0.0 2.0521 0.0 0.0000 0.0 1.0 7 c4 o2 c3' c4 -2.5594 0.0 2.2013 0.0 0.0325 0.0 1.0 7 c4 o2 c3' o1= 0.8905 0.0 3.2644 0.0 0.2646 0.0 1.0 7 o1= c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 1.0 7 o2 c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 1.0 7 n3m c3a c3a h1 0.0000 0.0 3.4040 0.0 0.0000 0.0 1.0 9 h1 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.2637 0.0 1.0 9 c4 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.1823 0.0 1.0 9 n2t n2z c4 h1 0.0000 0.0 0.0000 0.0 -0.2181 0.0 1.0 9 n2t n2z c4 c4 0.0000 0.0 0.0000 0.0 -0.2021 0.0 1.0 9 n2z c4 c4 h1 0.0000 0.0 0.0000 0.0 -0.2259 0.0 1.0 10 c3a c3a c3a si4 0.0000 0.0 4.3270 0.0 0.0000 0.0 1.0 10 h1 c3a c3a si4 0.0000 0.0 1.5093 0.0 0.0000 0.0 1.0 10 c3a c3a si4 * 0.0000 0.0 0.0000 0.0 -0.0231 0.0 1.0 10 c4 c4 si4 si4 -0.3500 0.0 0.0000 0.0 -0.0657 0.0 1.0 10 * c4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0 1.0 10 * si4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0 #end_bond-torsion_3 compass > E = (R - R0) * > { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } ! LEFT RIGHT ! ------------------------------- ------------------------------- !Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) !---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- 1.0 1 c3a c3a c3a c3a -0.1185 6.3204 0.0000 1.0 1 c3a c3a c3a c4 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 1.0 1 c3a c3a c3a h1 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 1.0 1 c4 c3a c3a h1 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 1.0 1 h1 c3a c3a h1 0.0000 -0.6890 0.0000 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0 1 c3a c3a c4 h1 -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0 1 c4 c4 c4 c4 -0.0732 0.0000 0.0000 1.0 1 c4 c4 c4 h1 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.0 1 h1 c4 c4 h1 0.2130 0.3120 0.0777 1.0 3 c3a c3a c3a o2 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.0 3 h1 c3a c3a o2 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0 3 c3a c3a o2 h1 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323 1.0 3 c4 c4 c4 o2 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.0 3 h1 c4 c4 o2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.0 3 o2 c4 c4 o2 1.0165 0.7553 -0.4609 1.0 3 c4 c4 o2 c4 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.0 3 c4 c4 o2 h1 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 1.0 3 h1 c4 o2 c4 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 1.0 3 h1 c4 o2 h1 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 1.0 7 o1= c3' n3m c3' -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666 1.0 7 c4 c4 o2 c3' -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728 1.0 7 h1 c4 o2 c3' 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473 1.0 7 c4 c3' o2 c4 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 1.0 7 o1= c3' o2 c4 -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426 1.0 7 o1= c3' c4 h1 0.0536 0.0354 0.3853 2.9036 0.5307 0.1439 1.0 7 o2 c3' c4 h1 0.4160 -0.1140 0.7099 0.7800 1.3339 0.3268 #middle_bond-torsion_3 compass > E = (R - R0) * > { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } !Ver Ref I J K L F(1) F(2) F(3) !---- --- ---- ---- ---- ---- -------- ------- ------- 1.0 1 c3a c3a c3a c3a 27.5989 -2.3120 0.0000 1.0 1 c3a c3a c3a c4 0.0000 9.1792 0.0000 1.0 1 c3a c3a c3a h1 0.0000 -1.1521 0.0000 1.0 1 c4 c3a c3a h1 0.0000 3.9421 0.0000 1.0 1 h1 c3a c3a h1 0.0000 4.8228 0.0000 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 1.0 1 c3a c3a c4 h1 -5.5679 1.4083 0.3010 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 1.0 1 c4 c4 c4 c4 -17.7870 -7.1877 0.0000 1.0 1 c4 c4 c4 h1 -14.8790 -3.6581 -0.3138 1.0 1 h1 c4 c4 h1 -14.2610 -0.5322 -0.4864 1.0 3 c3a c3a c3a o2 0.0000 4.8255 0.0000 1.0 3 h1 c3a c3a o2 0.0000 5.5432 0.0000 1.0 3 c3a c3a o2 h1 1.1580 3.2697 3.5132 1.0 3 c4 c4 c4 o2 -21.8842 -7.6764 -0.6868 1.0 3 h1 c4 c4 o2 -16.7975 -1.2296 -0.2750 1.0 3 o2 c4 c4 o2 -17.2585 -3.6157 -0.8364 1.0 3 c4 c4 o2 c4 -5.9288 -2.7007 -0.3175 1.0 3 c4 c4 o2 h1 1.2472 0.0000 0.7485 1.0 3 h1 c4 o2 c4 -6.8007 -4.6546 -1.4101 1.0 3 h1 c4 o2 h1 0.0000 0.9241 -0.5889 1.0 4 c4 c4 c4 n2= 0.0000 0.0000 0.0000 1.0 4 h1 c4 c4 n2= -3.5150 -2.2980 -1.2770 1.0 4 c4 c4 n2= h1 -2.3800 2.5290 -0.7300 1.0 4 h1 c4 n2= h1 -0.4140 -2.8620 0.0070 1.0 4 p4= n2= p4= n2= 0.0000 0.0000 0.0000 1.0 7 c3' c3a c3a c3a 0.0000 3.8762 0.0000 1.0 7 o1= c3' n3m c3' -0.1118 -1.1990 0.6784 1.0 7 c4 c4 o2 c3' 9.9416 2.6421 2.2333 1.0 7 h1 c4 o2 c3' 7.7147 4.2557 -1.0118 1.0 7 o1= c3' c3a c3a 0.0000 2.4002 0.0000 1.0 7 c3a c3a c3a n3m 0.0000 5.2012 0.0000 1.0 7 c4 c3' o2 c4 1.3445 3.5515 -4.9202 1.0 7 o1= c3' o2 c4 0.4552 7.3091 0.2842 1.0 7 o1= c3' c4 h1 0.0000 0.0000 -1.0000 1.0 7 o2 c3' c4 h1 -13.7686 -2.5959 1.1934 1.0 7 h1 c3a c3a n3m 0.0000 5.2012 0.0000 1.0 10 c3a c3a c3a si4 0.0000 11.1576 0.0000 1.0 10 h1 c3a c3a si4 0.0000 6.2168 0.0000 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.3146 1.0 10 h1 c4 si4 h1 0.0000 0.0000 -0.5906 1.0 10 h1 c4 si4 si4 0.0000 0.0000 -0.1909 1.0 10 c4 si4 si4 h1 0.0000 0.0000 -0.6941 1.0 10 h1 si4 si4 h1 0.0000 0.0000 -0.6302 #angle-torsion_3 compass > E = (Theta - Theta0) * > { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } ! LEFT RIGHT ! ------------------------------- ------------------------------- !Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) !---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- 1.0 1 c3a c3a c3a c3a 1.9767 1.0239 0.0000 1.0 1 c3a c3a c3a c4 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 1.0 1 c3a c3a c3a h1 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 1.0 1 c4 c3a c3a h1 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 1.0 1 h1 c3a c3a h1 0.0000 2.4501 0.0000 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0 1 c3a c3a c4 h1 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0 1 c4 c4 c4 c4 0.3886 -0.3139 0.1389 1.0 1 c4 c4 c4 h1 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 1.0 1 h1 c4 c4 h1 -0.8085 0.5569 -0.2466 1.0 3 c3a c3a c3a o2 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 1.0 3 h1 c3a c3a o2 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 1.0 3 c3a c3a o2 h1 -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 1.0 3 c4 c4 c4 o2 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 1.0 3 h1 c4 c4 o2 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 1.0 3 o2 c4 c4 o2 0.5511 0.9737 -0.6673 1.0 3 c4 c4 o2 c4 -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 1.0 3 c4 c4 o2 h1 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 1.0 3 h1 c4 o2 c4 -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653 1.0 3 h1 c4 o2 h1 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 1.0 4 c4 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 1.0 4 h1 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 1.0 4 c4 c4 n2= h1 -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440 1.0 4 h1 c4 n2= h1 -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090 1.0 6 c3a c3a c3a n3o 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000 1.0 6 h1 c3a c3a n3o 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000 1.0 6 c3a c3a n3o o1= 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000 1.0 6 h1 c4 n3o o1= 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000 1.0 6 o1= n3o o2 c4 -3.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0 7 o1= c3' n3m c3' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188 1.0 7 c4 c4 o2 c3' -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229 1.0 7 h1 c4 o2 c3' -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971 1.0 7 c4 c3' o2 c4 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 1.0 7 o1= c3' o2 c4 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327 1.0 7 o1= c3' c4 h1 -2.0667 0.7308 -0.2083 14.4728 0.3339 0.0800 1.0 7 o2 c3' c4 h1 -0.0241 1.4427 0.1212 13.2959 0.8005 -0.0071 1.0 10 c3a c3a c3a si4 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000 1.0 10 h1 c3a c3a si4 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932 1.0 10 h1 c4 si4 c4 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272 #wilson_out_of_plane compass > E = K * (Chi - Chi0)^2 !Ver Ref I J K L K Chi0 !---- --- ---- ---- ---- ---- ------- ---- 1.0 1 c3a c3a c3a c3a 7.1794 0.0 1.0 1 c3a c3a c3a c4 7.8153 0.0 1.0 1 c3a c3a c3a h1 4.8912 0.0 1.0 3 c3a c3a c3a o2 13.0421 0.0 1.0 4 c3a c3a c3a n2= 8.0000 0.0 1.0 4 c3a c3a c3a p4= 6.7090 0.0 1.0 6 c3a c3a c3a n3o 0.9194 0.0 1.0 6 c3a n3o o1= o1= 36.2612 0.0 1.0 6 c4 n3o o1= o1= 44.3062 0.0 1.0 6 h1 n3o o1= o1= 38.5581 0.0 1.0 6 o1= n3o o1= o2 45.0000 0.0 1.0 7 c3' c3' n3m c3a 0.0000 0.0 1.0 7 c3' c3a c3a c3a 17.0526 0.0 1.0 7 c3' n3m c3' c3a 0.0000 0.0 1.0 7 c3a c3a n3m c3a 17.0526 0.0 !1.0 7 c3a c3a c3a n3m 17.0526 0.0 1.0 7 c3a c3' n3m o1= 30.0000 0.0 !1.0 7 c3a c3a c3' c3a 17.0526 0.0 !1.0 7 c3a c3' o1= n3m 30.0000 0.0 1.0 7 c3a o1= c3' n3m 30.0000 0.0 1.0 7 c4 c3' o2 o1= 46.9264 0.0 1.0 10 c3a c3a si4 c3a 5.3654 0.0 #angle-angle compass > E = K * (Theta - Theta0) * (Theta' - Theta0') ! J' I' K' !Ver Ref I J K K !---- --- ---- ---- ---- ---- ------- 1.0 1 c3a c3a c3a c3a 0.0000 1.0 1 c3a c3a c3a h1 0.0000 1.0 1 c3a c3a h1 c3a 0.0000 1.0 1 c4 c4 c3a h1 2.0403 1.0 1 h1 c4 c3a h1 3.0118 1.0 1 c3a c4 c4 h1 -1.8202 1.0 1 c4 c4 c4 c4 -0.1729 1.0 1 c4 c4 c4 h1 -1.3199 1.0 1 h1 c4 c4 h1 -0.4825 1.0 1 c3a c4 h1 c4 1.0827 1.0 1 c3a c4 h1 h1 2.3794 1.0 1 c4 c4 h1 c4 0.1184 1.0 1 c4 c4 h1 h1 0.2738 1.0 1 h1 c4 h1 h1 -0.3157 1.0 3 c3a c3a c3a o2 0.0000 1.0 3 c3a c3a o2 c3a 0.0000 1.0 3 c4 c4 c4 o2 -0.8330 1.0 3 h1 c4 c4 o2 2.5926 1.0 3 c4 c4 h1 o2 3.9177 1.0 3 h1 c4 h1 o2 2.4259 1.0 3 c4 c4 o2 c4 -3.5744 1.0 3 c4 c4 o2 h1 0.1689 1.0 3 h1 c4 o2 h1 2.1283 1.0 4 h1 c4 c4 n2= 1.0910 1.0 4 c4 c4 h1 n2= 2.7530 1.0 4 h1 c4 h1 n2= 1.7680 1.0 4 c4 c4 n2= h1 -1.3060 1.0 4 h1 c4 n2= h1 -2.9470 1.0 7 h1 c4 c3' o2 4.7955 1.0 7 c3' c4 h1 h1 -1.7653 1.0 11 h1 c4 c3' h1 0.0 1.0 10 h1 c4 h1 si4 0.0000 1.0 10 h1 c4 si4 h1 2.2050 1.0 10 c4 si4 c4 h1 3.3827 1.0 10 c4 si4 c4 si4 1.3465 1.0 10 h1 si4 c4 h1 4.6809 1.0 10 si4 si4 c4 si4 -5.6849 1.0 10 c4 si4 h1 c4 2.7963 1.0 10 c4 si4 h1 h1 4.4559 1.0 10 c4 si4 h1 si4 3.4758 1.0 10 h1 si4 h1 h1 2.0665 1.0 10 si4 si4 h1 si4 3.4924 1.0 10 c4 si4 si4 c4 2.0805 1.0 10 c4 si4 si4 h1 -2.9623 1.0 10 c4 si4 si4 si4 4.5272 1.0 10 h1 si4 si4 h1 1.6082 1.0 10 si4 si4 si4 h1 4.1996 #angle-angle-torsion_1 compass > E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi) !Ver Ref I J K L K(Ang,Ang,Tor) !---- --- ---- ---- ---- ---- -------------- 1.0 1 c3a c3a c3a c3a 0.0000 1.0 1 c3a c3a c3a c4 -14.4097 1.0 1 c3a c3a c3a h1 -4.8141 1.0 1 c4 c3a c3a h1 4.4444 1.0 1 h1 c3a c3a h1 0.3598 1.0 1 c3a c3a c4 h1 -5.8888 1.0 1 c4 c4 c4 c4 -22.0450 1.0 1 c4 c4 c4 h1 -16.1640 1.0 1 h1 c4 c4 h1 -12.5640 1.0 3 c3a c3a c3a o2 -21.0247 1.0 3 h1 c3a c3a o2 4.2296 1.0 3 c3a c3a o2 h1 -4.6072 1.0 3 c4 c4 c4 o2 -29.0420 1.0 3 h1 c4 c4 o2 -20.2006 1.0 3 o2 c4 c4 o2 -14.0484 1.0 3 c4 c4 o2 c4 -19.0059 1.0 3 c4 c4 o2 h1 -12.1038 1.0 3 h1 c4 o2 c4 -16.4438 1.0 3 h1 c4 o2 h1 -10.5093 1.0 4 c4 c4 c4 n2= 0.0000 1.0 4 h1 c4 c4 n2= -27.5060 1.0 4 c4 c4 n2= h1 -8.8980 1.0 4 h1 c4 n2= h1 -9.6280 1.0 4 h1 c4 p4= c4 -25.5460 1.0 4 h1 c4 p4= h1 -16.0180 1.0 4 h1 c4 p4= n2= -19.9340 1.0 4 h1 n2= p4= c4 -11.1020 1.0 4 h1 n2= p4= h1 -3.7880 1.0 6 c3a c3a c3a n3o -34.9681 1.0 6 h1 c3a c3a n3o 2.1508 1.0 6 c3a c3a n3o o1= -18.0436 1.0 6 h1 c4 n3o o1= -16.2615 1.0 7 o1= c3' n3m c3' -3.3556 1.0 7 c4 c4 o2 c3' -15.7082 1.0 7 h1 c4 o2 c3' -13.1500 1.0 7 c4 c3' o2 c4 -12.2070 1.0 7 o1= c3' o2 c4 -32.9368 1.0 7 o1= c3' c4 h1 -23.1923 1.0 7 o2 c3' c4 h1 -13.9734 1.0 10 c4 si4 c4 h1 -17.5802 1.0 10 h1 si4 c4 h1 -12.9341 1.0 10 h1 c4 si4 si4 -13.3679 1.0 10 c4 si4 si4 h1 -16.9141 1.0 10 h1 si4 si4 h1 -10.8232 1.0 10 h1 si4 si4 si4 -12.2900 #nonbond(9-6) compass > E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6] > where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6) > > eps(ij) = 2 sqrt(eps(i) * eps(j)) * > r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6] @combination sixth-power @type r-eps !Ver Ref I r eps !---- --- ---- --------- --------- 1.0 1 c3a 3.9150 0.0680 1.0 1 c4 3.8540 0.0620 1.0 1 c43 3.8540 0.0400 1.0 1 c44 3.8540 0.0200 1.0 1 h1 2.8780 0.0230 1.0 2 o2z 3.3000 0.0800 1.0 2 si4 4.4050 0.1980 1.0 2 si4c 4.2900 0.1310 1.0 3 c4o 3.8150 0.0680 1.0 3 h1o 1.0870 0.0080 1.0 3 o2 3.3000 0.0800 1.0 3 o2e 3.3000 0.1200 1.0 3 o2h 3.5800 0.0960 1.0 4 n2= 3.8300 0.0960 1.0 4 p4= 4.2950 0.0650 1.0 5 he 2.9000 0.0050 1.0 5 ne 3.2000 0.0550 1.0 5 ar 3.8800 0.2000 1.0 5 kr 4.3000 0.2800 1.0 5 xe 4.2600 0.3900 1.0 5 h1h 1.4210 0.0216 1.0 5 n1n 3.8008 0.0598 1.0 5 c1o 4.0120 0.0530 1.0 5 o1o 3.4758 0.0780 1.0 5 o1c 3.6020 0.0850 1.0 5 n1o 3.4600 0.1280 1.0 5 o1n 3.3000 0.1560 1.0 5 c2= 3.9150 0.0680 1.0 5 s2= 4.0470 0.1250 1.0 5 n2o 3.5290 0.3330 1.0 5 o1= 3.4300 0.1920 1.0 5 o1=* 3.3600 0.0670 1.0 5 s1= 4.0070 0.3130 1.0 6 n3o 3.7600 0.0480 1.0 6 o12 3.4000 0.0480 1.0 6 o2n 3.6500 0.2000 1.0 7 c3' 3.9000 0.0640 1.0 7 n3m 3.7200 0.1500 1.0 7 o2s 3.3000 0.0960 1.1 8 c4o 3.8700 0.0748 1.1 8 c41o 3.8700 0.1080 1.1 8 c43o 3.6700 0.0498 1.0 9 c4z 3.6500 0.0800 1.0 9 n1z 3.5200 0.0850 1.0 9 n2t 3.3000 0.0500 1.0 9 n2z 3.4000 0.1200 #bond_increments compass !Ver Ref I J DeltaIJ DeltaJI !---- --- ---- ---- ------- ------- 1.0 1 c3a c3a 0.0000 0.0000 1.0 1 c3a c4 0.0000 0.0000 1.0 1 c3a h1 -0.1268 0.1268 1.0 1 c4 c4 0.0000 0.0000 1.0 1 c4 h1 -0.0530 0.0530 1.0 2 o2z si4 -0.2225 0.2225 1.0 3 c3a o2e 0.0420 -0.0420 1.0 3 c3a o2h 0.0420 -0.0420 1.0 3 c4 o2e 0.1600 -0.1600 1.0 3 c4 o2h 0.1600 -0.1600 1.0 3 h1 o2 0.4200 -0.4200 1.0 3 h1 o2h 0.4200 -0.4200 1.0 4 c3a n2= 0.1990 -0.1990 1.0 4 c3a p4= -0.0600 0.0600 1.0 4 c4 n2= 0.3450 -0.3450 1.0 4 c4 p4= -0.0500 0.0500 1.0 4 cl1p p4= -0.1200 0.1200 1.0 4 f1p p4= -0.1800 0.1800 1.0 4 h1 n2= 0.3280 -0.3280 1.0 4 h1 p4= -0.0500 0.0500 1.0 4 n2= n2= 0.0000 0.0000 1.0 4 n2= n3 0.0250 -0.0250 1.0 4 n2= o2 -0.0430 0.0430 1.0 4 n2= p4= -0.3500 0.3500 1.0 4 n3 p4= -0.1200 0.1200 1.0 4 o2 p4= -0.1400 0.1400 1.0 5 c1o o1c -0.0203 0.0203 1.0 5 c2= o1= 0.4000 -0.4000 1.0 5 c2= s1= 0.0258 -0.0258 1.0 5 n2o o1= 0.0730 -0.0730 1.0 5 h1h h1h 0.0000 0.0000 1.0 5 n1n n1n 0.0000 0.0000 1.0 5 n1o o1n 0.0288 -0.0288 1.0 5 o1= s2= -0.2351 0.2351 1.0 5 o1o o1o 0.0000 0.0000 1.0 6 c3a n3o 0.2390 -0.2390 1.0 6 c4 n3o 0.2100 -0.2100 1.0 6 c4 o2n 0.3170 -0.3170 1.0 6 h1 n3o 0.1880 -0.1880 1.0 6 n3o o1= 0.4280 -0.4280 1.0 6 n3o o2n 0.0010 -0.0010 1.0 7 c3' o2e 0.1120 -0.1120 1.0 7 c3' c4 0.0000 0.0000 1.0 7 c3' o1= 0.4500 -0.4500 1.0 7 c3' c3a 0.0350 -0.0350 1.0 7 c3' n3m 0.0000 0.0000 1.0 7 c3a n3m 0.0950 -0.0950 1.1 8 h1 o2h 0.4100 -0.4100 1.0 9 n2z c4 -0.3110 0.3110 1.0 9 n2z h1 -0.3350 0.3350 1.0 9 n2t n1t 0.3860 -0.3860 1.0 9 n2t n2z 0.2470 -0.2470 1.0 10 c3a si4 -0.1170 0.1170 1.0 10 c4 si4 -0.1350 0.1350 1.0 10 h1 si4 -0.1260 0.1260 #templates compass type: ? ! anything template: (>*) end_type type: ar ! Argon atom template: (>Ar) end_type type:c1o ! Carbon in CO template: [>C[~O]] end_type type:c2= ! Carbon in =C= (e.g. CO2, CS2) template: [>C[~*][~*]] end_type type:c3' ! Carbonyl carbon [one polar substituent such as O,N] ! e.g. amide, acid and ester template: (>C (~O) (~*) (~*)) atom_test:1 hybridization:sp2 end_test atom_test:3 allowed_elements: C, H end_test atom_test:4 allowed_elements: O, N end_test end_type type:c3a ! SP2 aromatic carbon template:(>C(~*)(~*)(~*)) atom_test:1 hybridization: SP2 aromaticity:AROMATIC end_test end_type type:c3a ! Transferred from pcff - may not be required. ! This is used for aromatic carbons that fail the aromaticity test because ! the current ring checker is too lame to figure on a ring with more than ! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict ! with the above 'c3a' definition. This can be removed when the ring checker ! is made more robust. template: [>C(-*)(:*)(:*)] atom_test:1 hybridization:SP2 aromaticity:NON_AROMATIC end_test end_type type:c4 ! generic SP3 carbon template: (>C(-*)(-*)(-*)(-*)) atom_test:1 hybridization:SP3 end_test end_type type:c41o ! Carbon, sp3, in methanol (and dimethyl ether?) template: [>C(-O(-*))(-H)(-H)(-H)] atom_test:1 hybridization:SP3 end_test atom_test:3 allowed_elements:C,H end_type type: c43 ! sp3 carbon with 1 h and 3 heavy atoms template: (>C(-H)(-*)(-*)(-*)) atom_test:1 hybridization:SP3 atom_test:3 disallowed_elements:H atom_test:4 disallowed_elements:H atom_test:5 disallowed_elements:H end_test end_type type:c43o ! Carbon, sp3, in secondary alcohols template: [>C(-O(-H))(-H)(-C)(-C)] atom_test:1 hybridization:SP3 end_test end_type type: c44 ! sp3 carbon with four heavy atoms attached template: (>C(-*)(-*)(-*)(-*)) atom_test:1 hybridization:SP3 atom_test:2 disallowed_elements:H atom_test:3 disallowed_elements:H atom_test:4 disallowed_elements:H atom_test:5 disallowed_elements:H end_test end_type type: c4o ! alpha carbon (e.g. alpha to oxygen in ethers and alcohols) template: (>C(-O)(-*)(-*)(-*)) atom_test:1 hybridization:SP3 end_test end_type type: c4z ! Carbon, sp3, bonded to -N3 (azides) template: (>C(-N(~N(~N)))(-*)(-*)(-*)) atom_test:1 hybridization:SP3 end_test end_type type:h1 ! nonpolar hydrogen template: (>H (-*) ) atom_test:2 allowed_elements:C,Si end_test end_type type:h1h ! Hydrogen in H2 template: [>H[-H]] end_type type:h1o ! strongly polar hydrogen (bonded to fluorine, nitrogen, Oxygen - h* in pcff) template: (>H(-*)) atom_test:2 allowed_elements:O,N,F end_test end_type type: he ! Helium atom template: (>He) end_type type: kr ! Krypton atom template: (>Kr) end_type type:n1n ! Nitrogen in N2 template: [>N[~N]] end_type type:n1o ! Nitrogen in NO template: [>N[~O]] end_type type:n1z ! Nitrogen, terminal atom in -N3 template: [>N[~N[~N(~*)]]] end_type type:n2= ! Nitrogen (in phosphazenes, or generic???) template: [>N(~*)(~*)] end_type type:n2o ! Nitrogen in NO2 template: [>N[~O][~O]] end_type type:n2t ! Nitrogen, central atom in -N3 template: [>N[~N][~N(~*)]] end_type type:n2z ! Nitrogen, first atom in -N3 template: (>N[~N[~N]](~*)) end_type type: n3m ! sp3 nitrogen in amides without hydrogen template: (>N(-C[=O])(-C)(-C)) atom_test:1 hybridization:SP3 end_test end_type type: n3o ! Nitrogen in nitro group template: (>N[~O][~O](~O(~C))) end_type type: ne ! Neon atom template: (>Ne) end_type type:o1= ! Oxygen in NO2 and SO2 [and carbonyl] template: (>O(~*)) atom_test:2 allowed_elements:N,S,C end_test end_type type:o1=* ! Oxygen in CO2 template: [>O[~C[~O]]] end_type type:o12 ! Oxygen in nitro group -NO2 template: [>O[~N[~O](~*)]] end_type type:o1c ! Oxygen in CO template: [>O[~C]] end_type type:o1n ! Oxygen in NO template: [>O[~N]] end_type type:o1o ! Oxygen in O2 template: [>O[~O]] end_type type:o2 ! Generic oxygen with two bonds attached template: [>O(~*)(~*)] end_type type:o2e ! Ether oxygen template: [>O(-C)(-C)] atom_test: 1 aromaticity:NON_AROMATIC end_test end_type type:o2h ! Hydroxyl oxygen template: (>O[-H](~*)) end_type type:o2n ! Oxygen in nitrates template: (>O[~N[~O][~O]](~C)) end_type type:o2s ! Ester oxygen template: (>O[~C[~O](~*)](~C)) end_type type: o2z ! Oxygen in siloxanes and zeolites template: (>O(-Si)(-*) ) atom_test: 3 allowed_elements: Si, H end_test end_type type: p4= ! Phosphorous [in phosphazenes] template: (>P(~*)(~*)(~*)(~*)) end_type type:s1= ! Sulfur in CS2 template: [>S[~C[~S]]] end_type type:s2= ! Sulfur in SO2 template: [>S[~O][~O]] end_type type: si4 ! Generic silicon with four bonds attached template: (>Si(-*)(-*)(-*)(-*)) end_type type: si4c ! A subset of si4, non-hydrogen atom attached [siloxanes??] template: (>Si(-O)(-*)(-*)(-*)) atom_test: 3 allowed_elements: O, C end_test atom_test: 4 allowed_elements: O, C end_test atom_test: 5 allowed_elements: O, C end_test end_type type: xe ! Xenon atom template: (>Xe) end_type precedence: (? (ar) (c1o) (c2=) (c3a) (c3') (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) ) (h1) (h1h) (h1o) (he) (kr) (n1n) (n1o) (n1z) (n2= (n2o) (n2t) (n2z) ) (n3m) (n3o) (ne) (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o) (o2 (o2e(o2s)) (o2h) (o2n) (o2z) ) (p4=) (s1=) (s2=) (si4 (si4c) ) (xe) ) end_precedence #reference 1 @Author tester @Date 01-Jun-09 Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998) This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that we neither support this version, nor make any warranty as to the correctness of the parameters. We have checked the numbers against the literature, but of course there may still be errors, including errors of interpretation. Also, the current version of COMPASS may well be different that that originally published. If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com #reference 2 @Author tester @Date 27-Jun-09 Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z) #reference 3 @Author tester @Date 27-Jun-09 Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997) #reference 4 @Author tester @Date 30-Jun-09 Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998) #reference 5 @Author tester @Date 28-Jun-09 Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000) #reference 6 @Author tester @Date 29-Jun-09 Parameters for nitrate esters from JPC B104, 2477-89 (2000) #reference 7 @Author tester @Date 30-Jun-09 Parameters for Ultem (imides) from Polymer 43, 599-607 (2002) #reference 8 @Author tester @Date 30-Jun-09 Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004) #reference 9 @Author tester @Date 30-Jun-09 Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004) #reference 10 @Author tester @Date 02-Jul-09 Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff) moltemplate-2.22.4/moltemplate/force_fields/compass_published.lt000066400000000000000000015637521505070741300251650ustar00rootroot00000000000000# This file was generated automatically using: # msifrc2lt.py -no-hybrid -name COMPASS < compass_published.frc \ # > compass_published.lt # # This is an incomplete version of the COMPASS force field based on available # public sources. Parameters for common atoms and many groups are missing # (for example, sp2 carbons and the NH2 amine group). The commercial version # of COMPASS is much larger and presumably includes more up to date # parameters and parameters for a wider range of atom types and molecule types. # (However files containing those force field parameters have not been publicly # disclosed.) We would like to thank Materials Design Inc. for collecting # these force field parameters and making them publicly available. # USAGE: You can create molecules using this force-field this way: # # MyMolecule inherits COMPASS { # # atom-id mol-id atom-type charge X Y Z # write('Data Atoms') { # $atom:C1 $mol @atom:c4 0.00 -0.6695 0.000000 0.000000 # $atom:H11 $mol @atom:h1 0.00 -1.234217 -0.854458 0.000000 # : : : : : : # } # } # # You can omit the atom charge in your molecule definition. # (Partial charges will be assigned later according to the force field rules.) # Responsibility for choosing the atom types (eg "@atom:c4", "@atom:h1") falls # on the user. You must select the type of each atom in the molecule carefully # by looking at the description in the "Data Masses" section of this file # (see below), and looking for a reasonable match. If your simulation is # non-neutral, or moltemplate complains that you have missing bond, angle, or # dihedral types, this means at least one of your atom types is incorrect. # # --- Description of atom types --- # # AtomType Element "Description" (nbonds, ver, ref) # # @atom:ar Ar "argon" (ver=1.0, ref=5) # @atom:c3a C "aromatic carbon" (ver=1.0, ref=1) # @atom:c1o C "carbon in CO" (ver=1.0, ref=5) # @atom:c2= C "carbon in CO2 and CS2" (ver=1.0, ref=5) # @atom:c3prime C "carbonyl carbon [one polar substituent]" (ver=1.0, ref=7) # @atom:c4 C "generic sp3 carbon" (ver=1.0, ref=1) # @atom:c41o C "carbon, sp3, in methanol" (ver=1.0, ref=8) # @atom:c43o C "carbon, sp3 in secondary alcohols" (ver=1.0, ref=8) # @atom:c43 C "sp3 carbon with three heavy atoms attached" (ver=1.0, ref=1) # @atom:c44 C "sp3 carbon with four heavy atoms attached" (ver=1.0, ref=1) # @atom:c4o C "alpha carbon" (ver=1.0, ref=3) # @atom:c4z C "carbon, sp3, bonded to -N3" (ver=1.0, ref=9) # @atom:h1 H "nonpolar hydrogen" (ver=1.0, ref=1) # @atom:h1h H "hydrogen in H2" (ver=1.0, ref=5) # @atom:h1o H "strongly polar hydrogen, bonded to O,F" (ver=1.0, ref=3) # @atom:he He "helium" (ver=1.0, ref=5) # @atom:kr Kr "krypton" (ver=1.0, ref=5) # @atom:n1n N "nitrogen in N2" (ver=1.0, ref=5) # @atom:n1o N "nitrogen in NO" (ver=1.0, ref=5) # @atom:n1z N "nitrogen, terminal atom in -N3" (ver=1.0, ref=5) # @atom:n2= N "nitrogen" (ver=1.0, ref=4) # @atom:n2o N "nitrogen in NO2" (ver=1.0, ref=5) # @atom:n2t N "nitrogen, central atom in -N3" (ver=1.0, ref=9) # @atom:n2z N "nitrogen, first atom in -N3" (ver=1.0, ref=9) # @atom:n3m N "sp3 nitrogen in amides without hydrogen" (ver=1.0, ref=7) # @atom:n3o N "nitrogen in nitro group" (ver=1.0, ref=6) # @atom:ne Ne "neon" (ver=1.0, ref=5) # @atom:o1= O "oxygen in NO2 and SO2 [and carbonyl]" (ver=1.0, ref=5) # @atom:o1=star O "oxygen in CO2" (ver=1.0, ref=5) # @atom:o12 O "oxygen in nitro group (-NO2)" (ver=1.0, ref=6) # @atom:o1c O "oxygen in CO" (ver=1.0, ref=5) # @atom:o1n O "oxygen in NO" (ver=1.0, ref=5) # @atom:o1o O "oxygen in O2" (ver=1.0, ref=5) # @atom:o2 O "generic oxygen with two bonds attached" (ver=1.0, ref=2) # @atom:o2e O "ether oxygen" (ver=1.0, ref=3) # @atom:o2h O "hydroxyl oxygen" (ver=1.0, ref=3) # @atom:o2n O "oxygen in nitrates" (ver=1.0, ref=6) # @atom:o2s O "ester oxygen" (ver=1.0, ref=7) # @atom:o2z O "oxygen, in siloxanes and zeolites" (ver=1.0, ref=2) # @atom:p4= P "phosphorous" (ver=1.0, ref=4) # @atom:s1= S "sulfur in CS2" (ver=1.0, ref=5) # @atom:s2= S "sulfur in SO2" (ver=1.0, ref=5) # @atom:si4 Si "generic silicon with four bonds attached" (ver=1.0, ref=2) # @atom:si4c Si "a subset of si4, non-hydrogen atom attached [siloxanes]" (ver=1.0, ref=2) # @atom:xe Xe "xenon" (ver=1.0, ref=5) COMPASS { # AtomType Mass write_once("Data Masses") { @atom:ar 39.944 # ar @atom:c3a 12.01115 # c3a @atom:c1o 12.01115 # c1o @atom:c2= 12.01115 # c2= @atom:c3prime 12.01115 # c3prime @atom:c4 12.01115 # c4 @atom:c41o 12.01115 # c41o @atom:c43o 12.01115 # c43o @atom:c43 12.01115 # c43 @atom:c44 12.01115 # c44 @atom:c4o 12.01115 # c4o @atom:c4z 12.01115 # c4z @atom:h1 1.00797 # h1 @atom:h1h 1.00797 # h1h @atom:h1o 1.00797 # h1o @atom:he 4.003 # he @atom:kr 83.8 # kr @atom:n1n 14.0067 # n1n @atom:n1o 14.0067 # n1o @atom:n1z 14.0067 # n1z @atom:n2= 14.0067 # n2= @atom:n2o 14.0067 # n2o @atom:n2t 14.0067 # n2t @atom:n2z 14.0067 # n2z @atom:n3m 14.0067 # n3m @atom:n3o 14.0067 # n3o @atom:ne 20.183 # ne @atom:o1= 15.9994 # o1= @atom:o1=star 15.9994 # o1=star @atom:o12 15.9994 # o12 @atom:o1c 15.9994 # o1c @atom:o1n 15.9994 # o1n @atom:o1o 15.9994 # o1o @atom:o2 15.9994 # o2 @atom:o2e 15.9994 # o2e @atom:o2h 15.9994 # o2h @atom:o2n 15.9994 # o2n @atom:o2s 15.9994 # o2s @atom:o2z 15.9994 # o2z @atom:p4= 30.9738 # p4= @atom:s1= 32.064 # s1= @atom:s2= 32.064 # s2= @atom:si4 28.086 # si4 @atom:si4c 28.086 # si4c @atom:xe 131.3 # xe } #(end of atom masses) # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- # Each type of atom has a separate ID used for looking up bond parameters # and a separate ID for looking up 3-body angle interaction parameters # and a separate ID for looking up 4-body dihedral interaction parameters # and a separate ID for looking up 4-body improper interaction parameters # The complete @atom type name includes ALL of these ID numbers. There's # no need to force the end-user to type the complete name of each atom. # The "replace" command used below informs moltemplate that the short # @atom names we have been using abovee are equivalent to the complete # @atom names used below: replace{ @atom:ar @atom:ar~par~bar~aar~dar~iar } replace{ @atom:c3a @atom:c3a~pc3a~bc3a~ac3a~dc3a~ic3a } replace{ @atom:c1o @atom:c1o~pc1o~bc1o~ac1o~dc1o~ic1o } replace{ @atom:c2= @atom:c2=~pc2=~bc2=~ac2=~dc2=~ic2= } replace{ @atom:c3prime @atom:c3prime~pc3prime~bc3prime~ac3prime~dc3prime~ic3prime } replace{ @atom:c4 @atom:c4~pc4~bc4~ac4~dc4~ic4 } replace{ @atom:c41o @atom:c41o~pc41o~bc4~ac4~dc4~ic4 } replace{ @atom:c43o @atom:c43o~pc43o~bc4~ac4~dc4~ic4 } replace{ @atom:c43 @atom:c43~pc43~bc4~ac4~dc4~ic4 } replace{ @atom:c44 @atom:c44~pc44~bc4~ac4~dc4~ic4 } replace{ @atom:c4o @atom:c4o~pc4o~bc4~ac4~dc4~ic4 } replace{ @atom:c4z @atom:c4z~pc4z~bc4~ac4~dc4~ic4 } replace{ @atom:h1 @atom:h1~ph1~bh1~ah1~dh1~ih1 } replace{ @atom:h1h @atom:h1h~ph1h~bh1h~ah1~dh1~ih1 } replace{ @atom:h1o @atom:h1o~ph1o~bh1~ah1~dh1~ih1 } replace{ @atom:he @atom:he~phe~bhe~ahe~dhe~ihe } replace{ @atom:kr @atom:kr~pkr~bkr~akr~dkr~ikr } replace{ @atom:n1n @atom:n1n~pn1n~bn1n~an1n~dn1n~in1n } replace{ @atom:n1o @atom:n1o~pn1o~bn1o~an1o~dn1o~in1o } replace{ @atom:n1z @atom:n1z~pn1z~bn1t~an1t~dn1t~in1t } replace{ @atom:n2= @atom:n2=~pn2=~bn2=~an2=~dn2=~in2= } replace{ @atom:n2o @atom:n2o~pn2o~bn2o~an2o~dn2o~in2o } replace{ @atom:n2t @atom:n2t~pn2t~bn2t~an2t~dn2t~in2t } replace{ @atom:n2z @atom:n2z~pn2z~bn2z~an2z~dn2z~in2z } replace{ @atom:n3m @atom:n3m~pn3m~bn3m~an3m~dn3m~in3m } replace{ @atom:n3o @atom:n3o~pn3o~bn3o~an3o~dn3o~in3o } replace{ @atom:ne @atom:ne~pne~bne~ane~dne~ine } replace{ @atom:o1= @atom:o1=~po1=~bo1=~ao1=~do1=~io1= } replace{ @atom:o1=star @atom:o1=star~po1=star~bo1=~ao1=~do1=~io1= } replace{ @atom:o12 @atom:o12~po12~bo1=~ao1=~do1=~io1= } replace{ @atom:o1c @atom:o1c~po1c~bo1c~ao1c~do1c~io1c } replace{ @atom:o1n @atom:o1n~po1n~bo1n~ao1n~do1n~io1n } replace{ @atom:o1o @atom:o1o~po1o~bo1o~ao1o~do1o~io1o } replace{ @atom:o2 @atom:o2~po2~bo2~ao2~do2~io2 } replace{ @atom:o2e @atom:o2e~po2e~bo2e~ao2~do2~io2 } replace{ @atom:o2h @atom:o2h~po2h~bo2h~ao2~do2~io2 } replace{ @atom:o2n @atom:o2n~po2n~bo2n~ao2n~do2~io2 } replace{ @atom:o2s @atom:o2s~po2s~bo2e~ao2~do2~io2 } replace{ @atom:o2z @atom:o2z~po2z~bo2z~ao2z~do2z~io2z } replace{ @atom:p4= @atom:p4=~pp4=~bp4=~ap4=~dp4=~ip4= } replace{ @atom:s1= @atom:s1=~ps1=~bs1=~as1=~ds1=~is1= } replace{ @atom:s2= @atom:s2=~ps2=~bs2=~as2=~ds2=~is2= } replace{ @atom:si4 @atom:si4~psi4~bsi4~asi4~dsi4~isi4 } replace{ @atom:si4c @atom:si4c~psi4c~bsi4~asi4~dsi4~isi4 } replace{ @atom:xe @atom:xe~pxe~bxe~axe~dxe~ixe } # --------------- Non-Bonded Interactions: --------------------- # Syntax: # pair_coeff AtomType1 AtomType2 pair_style_name parameters... write_once("In Settings") { pair_coeff @atom:*~pc3a~b*~a*~d*~i* @atom:*~pc3a~b*~a*~d*~i* 0.0680 3.9150 # (ver=1.0, ref=1) pair_coeff @atom:*~pc4~b*~a*~d*~i* @atom:*~pc4~b*~a*~d*~i* 0.0620 3.8540 # (ver=1.0, ref=1) pair_coeff @atom:*~pc43~b*~a*~d*~i* @atom:*~pc43~b*~a*~d*~i* 0.0400 3.8540 # (ver=1.0, ref=1) pair_coeff @atom:*~pc44~b*~a*~d*~i* @atom:*~pc44~b*~a*~d*~i* 0.0200 3.8540 # (ver=1.0, ref=1) pair_coeff @atom:*~ph1~b*~a*~d*~i* @atom:*~ph1~b*~a*~d*~i* 0.0230 2.8780 # (ver=1.0, ref=1) pair_coeff @atom:*~po2z~b*~a*~d*~i* @atom:*~po2z~b*~a*~d*~i* 0.0800 3.3000 # (ver=1.0, ref=2) pair_coeff @atom:*~psi4~b*~a*~d*~i* @atom:*~psi4~b*~a*~d*~i* 0.1980 4.4050 # (ver=1.0, ref=2) pair_coeff @atom:*~psi4c~b*~a*~d*~i* @atom:*~psi4c~b*~a*~d*~i* 0.1310 4.2900 # (ver=1.0, ref=2) pair_coeff @atom:*~pc4o~b*~a*~d*~i* @atom:*~pc4o~b*~a*~d*~i* 0.0748 3.8700 # (ver=1.1, ref=8) pair_coeff @atom:*~ph1o~b*~a*~d*~i* @atom:*~ph1o~b*~a*~d*~i* 0.0080 1.0870 # (ver=1.0, ref=3) pair_coeff @atom:*~po2~b*~a*~d*~i* @atom:*~po2~b*~a*~d*~i* 0.0800 3.3000 # (ver=1.0, ref=3) pair_coeff @atom:*~po2e~b*~a*~d*~i* @atom:*~po2e~b*~a*~d*~i* 0.1200 3.3000 # (ver=1.0, ref=3) pair_coeff @atom:*~po2h~b*~a*~d*~i* @atom:*~po2h~b*~a*~d*~i* 0.0960 3.5800 # (ver=1.0, ref=3) pair_coeff @atom:*~pn2=~b*~a*~d*~i* @atom:*~pn2=~b*~a*~d*~i* 0.0960 3.8300 # (ver=1.0, ref=4) pair_coeff @atom:*~pp4=~b*~a*~d*~i* @atom:*~pp4=~b*~a*~d*~i* 0.0650 4.2950 # (ver=1.0, ref=4) pair_coeff @atom:*~phe~b*~a*~d*~i* @atom:*~phe~b*~a*~d*~i* 0.0050 2.9000 # (ver=1.0, ref=5) pair_coeff @atom:*~pne~b*~a*~d*~i* @atom:*~pne~b*~a*~d*~i* 0.0550 3.2000 # (ver=1.0, ref=5) pair_coeff @atom:*~par~b*~a*~d*~i* @atom:*~par~b*~a*~d*~i* 0.2000 3.8800 # (ver=1.0, ref=5) pair_coeff @atom:*~pkr~b*~a*~d*~i* @atom:*~pkr~b*~a*~d*~i* 0.2800 4.3000 # (ver=1.0, ref=5) pair_coeff @atom:*~pxe~b*~a*~d*~i* @atom:*~pxe~b*~a*~d*~i* 0.3900 4.2600 # (ver=1.0, ref=5) pair_coeff @atom:*~ph1h~b*~a*~d*~i* @atom:*~ph1h~b*~a*~d*~i* 0.0216 1.4210 # (ver=1.0, ref=5) pair_coeff @atom:*~pn1n~b*~a*~d*~i* @atom:*~pn1n~b*~a*~d*~i* 0.0598 3.8008 # (ver=1.0, ref=5) pair_coeff @atom:*~pc1o~b*~a*~d*~i* @atom:*~pc1o~b*~a*~d*~i* 0.0530 4.0120 # (ver=1.0, ref=5) pair_coeff @atom:*~po1o~b*~a*~d*~i* @atom:*~po1o~b*~a*~d*~i* 0.0780 3.4758 # (ver=1.0, ref=5) pair_coeff @atom:*~po1c~b*~a*~d*~i* @atom:*~po1c~b*~a*~d*~i* 0.0850 3.6020 # (ver=1.0, ref=5) pair_coeff @atom:*~pn1o~b*~a*~d*~i* @atom:*~pn1o~b*~a*~d*~i* 0.1280 3.4600 # (ver=1.0, ref=5) pair_coeff @atom:*~po1n~b*~a*~d*~i* @atom:*~po1n~b*~a*~d*~i* 0.1560 3.3000 # (ver=1.0, ref=5) pair_coeff @atom:*~pc2=~b*~a*~d*~i* @atom:*~pc2=~b*~a*~d*~i* 0.0680 3.9150 # (ver=1.0, ref=5) pair_coeff @atom:*~ps2=~b*~a*~d*~i* @atom:*~ps2=~b*~a*~d*~i* 0.1250 4.0470 # (ver=1.0, ref=5) pair_coeff @atom:*~pn2o~b*~a*~d*~i* @atom:*~pn2o~b*~a*~d*~i* 0.3330 3.5290 # (ver=1.0, ref=5) pair_coeff @atom:*~po1=~b*~a*~d*~i* @atom:*~po1=~b*~a*~d*~i* 0.1920 3.4300 # (ver=1.0, ref=5) pair_coeff @atom:*~po1=star~b*~a*~d*~i* @atom:*~po1=star~b*~a*~d*~i* 0.0670 3.3600 # (ver=1.0, ref=5) pair_coeff @atom:*~ps1=~b*~a*~d*~i* @atom:*~ps1=~b*~a*~d*~i* 0.3130 4.0070 # (ver=1.0, ref=5) pair_coeff @atom:*~pn3o~b*~a*~d*~i* @atom:*~pn3o~b*~a*~d*~i* 0.0480 3.7600 # (ver=1.0, ref=6) pair_coeff @atom:*~po12~b*~a*~d*~i* @atom:*~po12~b*~a*~d*~i* 0.0480 3.4000 # (ver=1.0, ref=6) pair_coeff @atom:*~po2n~b*~a*~d*~i* @atom:*~po2n~b*~a*~d*~i* 0.2000 3.6500 # (ver=1.0, ref=6) pair_coeff @atom:*~pc3prime~b*~a*~d*~i* @atom:*~pc3prime~b*~a*~d*~i* 0.0640 3.9000 # (ver=1.0, ref=7) pair_coeff @atom:*~pn3m~b*~a*~d*~i* @atom:*~pn3m~b*~a*~d*~i* 0.1500 3.7200 # (ver=1.0, ref=7) pair_coeff @atom:*~po2s~b*~a*~d*~i* @atom:*~po2s~b*~a*~d*~i* 0.0960 3.3000 # (ver=1.0, ref=7) pair_coeff @atom:*~pc41o~b*~a*~d*~i* @atom:*~pc41o~b*~a*~d*~i* 0.1080 3.8700 # (ver=1.1, ref=8) pair_coeff @atom:*~pc43o~b*~a*~d*~i* @atom:*~pc43o~b*~a*~d*~i* 0.0498 3.6700 # (ver=1.1, ref=8) pair_coeff @atom:*~pc4z~b*~a*~d*~i* @atom:*~pc4z~b*~a*~d*~i* 0.0800 3.6500 # (ver=1.0, ref=9) pair_coeff @atom:*~pn1z~b*~a*~d*~i* @atom:*~pn1z~b*~a*~d*~i* 0.0850 3.5200 # (ver=1.0, ref=9) pair_coeff @atom:*~pn2t~b*~a*~d*~i* @atom:*~pn2t~b*~a*~d*~i* 0.0500 3.3000 # (ver=1.0, ref=9) pair_coeff @atom:*~pn2z~b*~a*~d*~i* @atom:*~pn2z~b*~a*~d*~i* 0.1200 3.4000 # (ver=1.0, ref=9) } #(end of pair_coeffs) # ---------- Charge By Bond (a.k.a. "bond increments") ---------- write_once("Data Charge By Bond") { @atom:*~p*~bh1~a*~d*~i* @atom:*~p*~bsi4~a*~d*~i* -0.1260 0.1260 # (ver=1.0, ref=10) @atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bsi4~a*~d*~i* -0.1350 0.1350 # (ver=1.0, ref=10) @atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bsi4~a*~d*~i* -0.1170 0.1170 # (ver=1.0, ref=10) @atom:*~p*~bn2t~a*~d*~i* @atom:*~p*~bn2z~a*~d*~i* 0.2470 -0.2470 # (ver=1.0, ref=9) @atom:*~p*~bn1t~a*~d*~i* @atom:*~p*~bn2t~a*~d*~i* -0.3860 0.3860 # (ver=1.0, ref=9) @atom:*~p*~bh1~a*~d*~i* @atom:*~p*~bn2z~a*~d*~i* 0.3350 -0.3350 # (ver=1.0, ref=9) @atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bn2z~a*~d*~i* 0.3110 -0.3110 # (ver=1.0, ref=9) @atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bn3m~a*~d*~i* 0.0950 -0.0950 # (ver=1.0, ref=7) @atom:*~p*~bc3prime~a*~d*~i* @atom:*~p*~bn3m~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=7) @atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bc3prime~a*~d*~i* -0.0350 0.0350 # (ver=1.0, ref=7) @atom:*~p*~bc3prime~a*~d*~i* @atom:*~p*~bo1=~a*~d*~i* 0.4500 -0.4500 # (ver=1.0, ref=7) @atom:*~p*~bc3prime~a*~d*~i* @atom:*~p*~bc4~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=7) @atom:*~p*~bc3prime~a*~d*~i* @atom:*~p*~bo2e~a*~d*~i* 0.1120 -0.1120 # (ver=1.0, ref=7) @atom:*~p*~bn3o~a*~d*~i* @atom:*~p*~bo2n~a*~d*~i* 0.0010 -0.0010 # (ver=1.0, ref=6) @atom:*~p*~bn3o~a*~d*~i* @atom:*~p*~bo1=~a*~d*~i* 0.4280 -0.4280 # (ver=1.0, ref=6) @atom:*~p*~bh1~a*~d*~i* @atom:*~p*~bn3o~a*~d*~i* 0.1880 -0.1880 # (ver=1.0, ref=6) @atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bo2n~a*~d*~i* 0.3170 -0.3170 # (ver=1.0, ref=6) @atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bn3o~a*~d*~i* 0.2100 -0.2100 # (ver=1.0, ref=6) @atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bn3o~a*~d*~i* 0.2390 -0.2390 # (ver=1.0, ref=6) @atom:*~p*~bo1o~a*~d*~i* @atom:*~p*~bo1o~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=5) @atom:*~p*~bo1=~a*~d*~i* @atom:*~p*~bs2=~a*~d*~i* -0.2351 0.2351 # (ver=1.0, ref=5) @atom:*~p*~bn1o~a*~d*~i* @atom:*~p*~bo1n~a*~d*~i* 0.0288 -0.0288 # (ver=1.0, ref=5) @atom:*~p*~bn1n~a*~d*~i* @atom:*~p*~bn1n~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=5) @atom:*~p*~bh1h~a*~d*~i* @atom:*~p*~bh1h~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=5) @atom:*~p*~bn2o~a*~d*~i* @atom:*~p*~bo1=~a*~d*~i* 0.0730 -0.0730 # (ver=1.0, ref=5) @atom:*~p*~bc2=~a*~d*~i* @atom:*~p*~bs1=~a*~d*~i* 0.0258 -0.0258 # (ver=1.0, ref=5) @atom:*~p*~bc2=~a*~d*~i* @atom:*~p*~bo1=~a*~d*~i* 0.4000 -0.4000 # (ver=1.0, ref=5) @atom:*~p*~bc1o~a*~d*~i* @atom:*~p*~bo1c~a*~d*~i* -0.0203 0.0203 # (ver=1.0, ref=5) @atom:*~p*~bo2~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.1400 0.1400 # (ver=1.0, ref=4) @atom:*~p*~bn3~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.1200 0.1200 # (ver=1.0, ref=4) @atom:*~p*~bn2=~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.3500 0.3500 # (ver=1.0, ref=4) @atom:*~p*~bn2=~a*~d*~i* @atom:*~p*~bo2~a*~d*~i* -0.0430 0.0430 # (ver=1.0, ref=4) @atom:*~p*~bn2=~a*~d*~i* @atom:*~p*~bn3~a*~d*~i* 0.0250 -0.0250 # (ver=1.0, ref=4) @atom:*~p*~bn2=~a*~d*~i* @atom:*~p*~bn2=~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=4) @atom:*~p*~bh1~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.0500 0.0500 # (ver=1.0, ref=4) @atom:*~p*~bh1~a*~d*~i* @atom:*~p*~bn2=~a*~d*~i* 0.3280 -0.3280 # (ver=1.0, ref=4) @atom:*~p*~bf1p~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.1800 0.1800 # (ver=1.0, ref=4) @atom:*~p*~bcl1p~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.1200 0.1200 # (ver=1.0, ref=4) @atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.0500 0.0500 # (ver=1.0, ref=4) @atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bn2=~a*~d*~i* 0.3450 -0.3450 # (ver=1.0, ref=4) @atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bp4=~a*~d*~i* -0.0600 0.0600 # (ver=1.0, ref=4) @atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bn2=~a*~d*~i* 0.1990 -0.1990 # (ver=1.0, ref=4) @atom:*~p*~bh1~a*~d*~i* @atom:*~p*~bo2~a*~d*~i* 0.4200 -0.4200 # (ver=1.0, ref=3) @atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bo2h~a*~d*~i* 0.1600 -0.1600 # (ver=1.0, ref=3) @atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bo2e~a*~d*~i* 0.1600 -0.1600 # (ver=1.0, ref=3) @atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bo2h~a*~d*~i* 0.0420 -0.0420 # (ver=1.0, ref=3) @atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bo2e~a*~d*~i* 0.0420 -0.0420 # (ver=1.0, ref=3) @atom:*~p*~bo2z~a*~d*~i* @atom:*~p*~bsi4~a*~d*~i* -0.2225 0.2225 # (ver=1.0, ref=2) @atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bh1~a*~d*~i* -0.0530 0.0530 # (ver=1.0, ref=1) @atom:*~p*~bc4~a*~d*~i* @atom:*~p*~bc4~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=1) @atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bh1~a*~d*~i* -0.1268 0.1268 # (ver=1.0, ref=1) @atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bc4~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=1) @atom:*~p*~bc3a~a*~d*~i* @atom:*~p*~bc3a~a*~d*~i* 0.0000 0.0000 # (ver=1.0, ref=1) @atom:*~p*~bh1~a*~d*~i* @atom:*~p*~bo2h~a*~d*~i* 0.4100 -0.4100 # (ver=1.1, ref=8) } #(end of Charge by Bond (bond equivalences)) # --------------- Bond Interactions: --------------------- # -- Rules for generating (2-body) "bond" interactions: -- # BondType AtomType1 AtomType2 write_once("Data Bonds By Type") { @bond:c4~n3m @atom:*~bc4~a*~d*~i* @atom:*~bn3m~a*~d*~i* @bond:si4~si4 @atom:*~bsi4~a*~d*~i* @atom:*~bsi4~a*~d*~i* @bond:h1~si4 @atom:*~bh1~a*~d*~i* @atom:*~bsi4~a*~d*~i* @bond:c4~si4 @atom:*~bc4~a*~d*~i* @atom:*~bsi4~a*~d*~i* @bond:c3a~si4 @atom:*~bc3a~a*~d*~i* @atom:*~bsi4~a*~d*~i* @bond:h1~n2z @atom:*~bh1~a*~d*~i* @atom:*~bn2z~a*~d*~i* @bond:c4~n2z @atom:*~bc4~a*~d*~i* @atom:*~bn2z~a*~d*~i* @bond:n1t~n2t @atom:*~bn1t~a*~d*~i* @atom:*~bn2t~a*~d*~i* @bond:n2t~n2z @atom:*~bn2t~a*~d*~i* @atom:*~bn2z~a*~d*~i* @bond:n1t~n1t @atom:*~bn1t~a*~d*~i* @atom:*~bn1t~a*~d*~i* @bond:c3a~n3m @atom:*~bc3a~a*~d*~i* @atom:*~bn3m~a*~d*~i* @bond:c3prime~n3m @atom:*~bc3prime~a*~d*~i* @atom:*~bn3m~a*~d*~i* @bond:c3a~c3prime @atom:*~bc3a~a*~d*~i* @atom:*~bc3prime~a*~d*~i* @bond:c3prime~o1= @atom:*~bc3prime~a*~d*~i* @atom:*~bo1=~a*~d*~i* @bond:c3prime~c4 @atom:*~bc3prime~a*~d*~i* @atom:*~bc4~a*~d*~i* @bond:c3prime~o2e @atom:*~bc3prime~a*~d*~i* @atom:*~bo2e~a*~d*~i* @bond:n3o~o2n @atom:*~bn3o~a*~d*~i* @atom:*~bo2n~a*~d*~i* @bond:n3o~o1= @atom:*~bn3o~a*~d*~i* @atom:*~bo1=~a*~d*~i* @bond:h1~n3o @atom:*~bh1~a*~d*~i* @atom:*~bn3o~a*~d*~i* @bond:c4~o2n @atom:*~bc4~a*~d*~i* @atom:*~bo2n~a*~d*~i* @bond:c4~n3o @atom:*~bc4~a*~d*~i* @atom:*~bn3o~a*~d*~i* @bond:c3a~n3o @atom:*~bc3a~a*~d*~i* @atom:*~bn3o~a*~d*~i* @bond:c2=~s1= @atom:*~bc2=~a*~d*~i* @atom:*~bs1=~a*~d*~i* @bond:n2o~o1= @atom:*~bn2o~a*~d*~i* @atom:*~bo1=~a*~d*~i* @bond:c2=~o1= @atom:*~bc2=~a*~d*~i* @atom:*~bo1=~a*~d*~i* @bond:o1=~s2= @atom:*~bo1=~a*~d*~i* @atom:*~bs2=~a*~d*~i* @bond:n1o~o1n @atom:*~bn1o~a*~d*~i* @atom:*~bo1n~a*~d*~i* @bond:c1o~o1c @atom:*~bc1o~a*~d*~i* @atom:*~bo1c~a*~d*~i* @bond:o1o~o1o @atom:*~bo1o~a*~d*~i* @atom:*~bo1o~a*~d*~i* @bond:n1n~n1n @atom:*~bn1n~a*~d*~i* @atom:*~bn1n~a*~d*~i* @bond:h1h~h1h @atom:*~bh1h~a*~d*~i* @atom:*~bh1h~a*~d*~i* @bond:o2~p4= @atom:*~bo2~a*~d*~i* @atom:*~bp4=~a*~d*~i* @bond:n3~p4= @atom:*~bn3~a*~d*~i* @atom:*~bp4=~a*~d*~i* @bond:n2=~p4= @atom:*~bn2=~a*~d*~i* @atom:*~bp4=~a*~d*~i* @bond:h1~p4= @atom:*~bh1~a*~d*~i* @atom:*~bp4=~a*~d*~i* @bond:h1~n2= @atom:*~bh1~a*~d*~i* @atom:*~bn2=~a*~d*~i* @bond:f1p~p4= @atom:*~bf1p~a*~d*~i* @atom:*~bp4=~a*~d*~i* @bond:cl1p~p4= @atom:*~bcl1p~a*~d*~i* @atom:*~bp4=~a*~d*~i* @bond:c4~p4= @atom:*~bc4~a*~d*~i* @atom:*~bp4=~a*~d*~i* @bond:c4~n2= @atom:*~bc4~a*~d*~i* @atom:*~bn2=~a*~d*~i* @bond:c3a~p4= @atom:*~bc3a~a*~d*~i* @atom:*~bp4=~a*~d*~i* @bond:c3a~n2= @atom:*~bc3a~a*~d*~i* @atom:*~bn2=~a*~d*~i* @bond:h1~o2h @atom:*~bh1~a*~d*~i* @atom:*~bo2h~a*~d*~i* @bond:c4~o2h @atom:*~bc4~a*~d*~i* @atom:*~bo2h~a*~d*~i* @bond:c4~o2e @atom:*~bc4~a*~d*~i* @atom:*~bo2e~a*~d*~i* @bond:c3a~o2h @atom:*~bc3a~a*~d*~i* @atom:*~bo2h~a*~d*~i* @bond:c3a~o2e @atom:*~bc3a~a*~d*~i* @atom:*~bo2e~a*~d*~i* @bond:c3a~o2 @atom:*~bc3a~a*~d*~i* @atom:*~bo2~a*~d*~i* @bond:o2z~si4 @atom:*~bo2z~a*~d*~i* @atom:*~bsi4~a*~d*~i* @bond:c4~h1 @atom:*~bc4~a*~d*~i* @atom:*~bh1~a*~d*~i* @bond:c4~c4 @atom:*~bc4~a*~d*~i* @atom:*~bc4~a*~d*~i* @bond:c3a~h1 @atom:*~bc3a~a*~d*~i* @atom:*~bh1~a*~d*~i* @bond:c3a~c4 @atom:*~bc3a~a*~d*~i* @atom:*~bc4~a*~d*~i* @bond:c3a~c3a @atom:*~bc3a~a*~d*~i* @atom:*~bc3a~a*~d*~i* } # end of "Data Bonds By Type" section # ------------ Bond Parameters: ---------- # For an explanation of these parameters, visit: # http://lammps.sandia.gov/doc/bond_class2.html # Syntax: # bond_coeff BondTypeName BondStyle parameters... write_once("In Settings") { bond_coeff @bond:c4~n3m 1.4000 350.0000 0.0000 0.0000 # (ver=1.0, ref=10) bond_coeff @bond:si4~si4 2.3384 114.2164 -140.4212 80.7084 # (ver=1.0, ref=10) bond_coeff @bond:h1~si4 1.4783 202.7798 -305.3603 280.2685 # (ver=1.0, ref=10) bond_coeff @bond:c4~si4 1.8995 189.6536 -279.4210 307.5135 # (ver=1.0, ref=10) bond_coeff @bond:c3a~si4 1.8634 233.2433 -276.8692 161.6659 # (ver=1.0, ref=10) bond_coeff @bond:h1~n2z 1.0221 440.1623 -960.3246 1120.3787 # (ver=1.0, ref=9) bond_coeff @bond:c4~n2z 1.4814 324.4578 -648.9156 757.0681 # (ver=1.0, ref=9) bond_coeff @bond:n1t~n2t 1.1354 1198.7450 -2675.4900 3121.4049 # (ver=1.0, ref=9) bond_coeff @bond:n2t~n2z 1.2343 720.3345 -1542.6689 1799.7804 # (ver=1.0, ref=9) bond_coeff @bond:n1t~n1t 1.1354 1337.7450 -2675.4900 3121.4049 # (ver=1.0, ref=9) bond_coeff @bond:c3a~n3m 1.3950 344.0452 -652.1208 1022.2242 # (ver=1.0, ref=7) bond_coeff @bond:c3prime~n3m 1.3850 359.1591 -558.4730 1146.3810 # (ver=1.0, ref=7) bond_coeff @bond:c3a~c3prime 1.4890 339.3574 -655.7236 670.2362 # (ver=1.0, ref=7) bond_coeff @bond:c3prime~o1= 1.2160 823.7948 -1878.7939 2303.5310 # (ver=1.0, ref=7) bond_coeff @bond:c3prime~c4 1.5140 312.3719 -465.8290 473.8300 # (ver=1.0, ref=7) bond_coeff @bond:c3prime~o2e 1.3750 368.7309 -832.4784 1274.0231 # (ver=1.0, ref=7) bond_coeff @bond:n3o~o2n 1.4020 300.0000 -1000.0000 2000.0000 # (ver=1.0, ref=6) bond_coeff @bond:n3o~o1= 1.2100 765.0664 -2070.2830 2793.3218 # (ver=1.0, ref=6) bond_coeff @bond:h1~n3o 1.0400 439.9346 -943.7307 1180.9318 # (ver=1.0, ref=6) bond_coeff @bond:c4~o2n 1.4350 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=6) bond_coeff @bond:c4~n3o 1.4740 301.6051 -535.7028 555.0420 # (ver=1.0, ref=6) bond_coeff @bond:c3a~n3o 1.4300 313.8329 -568.6087 600.9597 # (ver=1.0, ref=6) bond_coeff @bond:c2=~s1= 1.5540 559.0065 -1348.6633 1248.8604 # (ver=1.0, ref=5) bond_coeff @bond:n2o~o1= 1.1930 620.0000 -1808.6018 3077.5918 # (ver=1.0, ref=5) bond_coeff @bond:c2=~o1= 1.1600 1161.3421 -2564.5706 3932.8735 # (ver=1.0, ref=5) bond_coeff @bond:o1=~s2= 1.4308 730.8387 -1531.7910 1859.7753 # (ver=1.0, ref=5) bond_coeff @bond:n1o~o1n 1.1506 1147.8362 -3167.7349 5099.5811 # (ver=1.0, ref=5) bond_coeff @bond:c1o~o1c 1.1283 1368.7676 -3157.0007 4247.5298 # (ver=1.0, ref=5) bond_coeff @bond:o1o~o1o 1.2074 846.7150 -2247.1760 3478.9900 # (ver=1.0, ref=5) bond_coeff @bond:n1n~n1n 1.0977 1651.3730 -4069.3178 5984.9629 # (ver=1.0, ref=5) bond_coeff @bond:h1h~h1h 0.7412 414.2185 -805.6549 914.1296 # (ver=1.0, ref=5) bond_coeff @bond:o2~p4= 1.6000 333.0980 -726.6230 924.6200 # (ver=1.0, ref=4) bond_coeff @bond:n3~p4= 1.6780 329.0000 -713.7950 902.9190 # (ver=1.0, ref=4) bond_coeff @bond:n2=~p4= 1.5980 393.0060 -751.4050 767.4310 # (ver=1.0, ref=4) bond_coeff @bond:h1~p4= 1.4300 285.2040 -575.6850 677.8460 # (ver=1.0, ref=4) bond_coeff @bond:h1~n2= 1.0310 540.1120 -1500.2952 2431.0080 # (ver=1.0, ref=4) bond_coeff @bond:f1p~p4= 1.5650 340.0000 -882.3840 1197.9190 # (ver=1.0, ref=4) bond_coeff @bond:cl1p~p4= 2.0000 158.7770 -239.1290 210.0840 # (ver=1.0, ref=4) bond_coeff @bond:c4~p4= 1.8000 218.1400 -329.5110 290.3490 # (ver=1.0, ref=4) bond_coeff @bond:c4~n2= 1.4740 337.0600 -147.3700 213.6330 # (ver=1.0, ref=4) bond_coeff @bond:c3a~p4= 1.7890 197.7020 -332.2510 325.7160 # (ver=1.0, ref=4) bond_coeff @bond:c3a~n2= 1.4000 350.0000 0.0000 0.0000 # (ver=1.0, ref=4) bond_coeff @bond:h1~o2h 0.9494 540.3633 -1311.8663 2132.4446 # (ver=1.0, ref=3) bond_coeff @bond:c4~o2h 1.4200 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=3) bond_coeff @bond:c4~o2e 1.4200 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=3) bond_coeff @bond:c3a~o2h 1.3768 428.8798 -738.2351 1114.9655 # (ver=1.0, ref=3) bond_coeff @bond:c3a~o2e 1.3768 428.8798 -738.2351 1114.9655 # (ver=1.0, ref=3) bond_coeff @bond:c3a~o2 1.3768 428.8798 -738.2350 1114.9655 # (ver=1.0, ref=3) bond_coeff @bond:o2z~si4 1.6400 350.1232 -517.3424 673.7067 # (ver=1.0, ref=2) bond_coeff @bond:c4~h1 1.1010 345.0000 -691.8900 844.6000 # (ver=1.0, ref=1) bond_coeff @bond:c4~c4 1.5300 299.6700 -501.7700 679.8100 # (ver=1.0, ref=1) bond_coeff @bond:c3a~h1 1.0982 372.8251 -803.4526 894.3173 # (ver=1.0, ref=1) bond_coeff @bond:c3a~c4 1.5010 321.9021 -521.8208 572.1628 # (ver=1.0, ref=1) bond_coeff @bond:c3a~c3a 1.4170 470.8361 -627.6179 1327.6345 # (ver=1.0, ref=1) } # end of bond_coeff commands # --------------- Angle Interactions: --------------------- # -- Rules for generating (3-body) "angle" interactions: -- # AngleType AtomType1 AtomType2 AtomType3 [BondType1 BondType2] write_once("Data Angles By Type") { @angle:c3a~o2~c3a~c3a~o2h~c3a @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @angle:c3a~o2~c3a~c3a~o2e~c3a @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @angle:c3a~o2~c3a~c3a~o2~c3a @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2~ao2~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @angle:c3a~c4~o2~c3a~c4~o2h @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @angle:c3a~c4~o2~c3a~c4~o2e @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @angle:c3a~o2~c3prime~c3a~o2e~c3prime @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @angle:o2~c4~o2~o2h~c4~o2h @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @angle:o2~c4~o2~o2h~c4~o2e @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @angle:o2~c4~o2~o2e~c4~o2h @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @angle:o2~c4~o2~o2e~c4~o2e @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @angle:h1~c3a~o2~h1~c3a~o2h @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @angle:h1~c3a~o2~h1~c3a~o2e @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @angle:h1~c3a~o2~h1~c3a~o2 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2~ao2~d*~i* @angle:n3~p4=~o2~X~X~X @atom:*~p*~b*~an3~d*~i* @atom:*~p*~b*~ap4=~d*~i* @atom:*~p*~b*~ao2~d*~i* @angle:n3~p4=~n3~X~X~X @atom:*~p*~b*~an3~d*~i* @atom:*~p*~b*~ap4=~d*~i* @atom:*~p*~b*~an3~d*~i* @angle:n2=~p4=~n3~X~X~X @atom:*~p*~b*~an2=~d*~i* @atom:*~p*~b*~ap4=~d*~i* @atom:*~p*~b*~an3~d*~i* @angle:h1~p4=~n3~X~X~X @atom:*~p*~b*~ah1~d*~i* @atom:*~p*~b*~ap4=~d*~i* @atom:*~p*~b*~an3~d*~i* @angle:c3a~p4=~n3~X~X~X @atom:*~p*~b*~ac3a~d*~i* @atom:*~p*~b*~ap4=~d*~i* @atom:*~p*~b*~an3~d*~i* @angle:h1~o2~p4=~X~X~X @atom:*~p*~b*~ah1~d*~i* @atom:*~p*~b*~ao2~d*~i* @atom:*~p*~b*~ap4=~d*~i* @angle:c4~o2~p4=~X~X~X @atom:*~p*~b*~ac4~d*~i* @atom:*~p*~b*~ao2~d*~i* @atom:*~p*~b*~ap4=~d*~i* @angle:h1~n3~p4=~X~X~X @atom:*~p*~b*~ah1~d*~i* @atom:*~p*~b*~an3~d*~i* @atom:*~p*~b*~ap4=~d*~i* @angle:c4~n3~p4=~X~X~X @atom:*~p*~b*~ac4~d*~i* @atom:*~p*~b*~an3~d*~i* @atom:*~p*~b*~ap4=~d*~i* @angle:h1~o2z~si4~X~X~X @atom:*~p*~b*~ah1~d*~i* @atom:*~p*~b*~ao2z~d*~i* @atom:*~p*~b*~asi4~d*~i* @angle:si4~si4~si4~si4~si4~si4 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @angle:h1~si4~si4~h1~si4~si4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @angle:c4~si4~si4~c4~si4~si4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @angle:h1~si4~h1~h1~si4~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bh1~ah1~d*~i* @angle:c4~si4~h1~c4~si4~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bh1~ah1~d*~i* @angle:c4~si4~c4~c4~si4~c4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @angle:c3a~si4~h1~c3a~si4~h1 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bh1~ah1~d*~i* @angle:h1~c4~si4~h1~c4~si4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @angle:c4~c4~si4~c4~c4~si4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @angle:c3a~c3a~si4~c3a~c3a~si4 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @angle:c4~c4~n2z~c4~c4~n2z @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn2z~an2z~d*~i* @angle:h1~c4~n2z~h1~c4~n2z @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn2z~an2z~d*~i* @angle:c4~n2z~n2t~c4~n2z~n2t @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn2z~an2z~d*~i* @atom:*~p*~bn2t~an2t~d*~i* @angle:h1~n2z~n2t~h1~n2z~n2t @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2z~an2z~d*~i* @atom:*~p*~bn2t~an2t~d*~i* @angle:n1t~n2t~n2z~n1t~n2t~n2z @atom:*~p*~bn1t~an1t~d*~i* @atom:*~p*~bn2t~an2t~d*~i* @atom:*~p*~bn2z~an2z~d*~i* @angle:n3m~c3prime~o1=~n3m~c3prime~o1= @atom:*~p*~bn3m~an3m~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bo1=~ao1=~d*~i* @angle:c4~c3prime~o2~c4~c3prime~o2e @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @angle:c4~c3prime~o1=~c4~c3prime~o1= @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bo1=~ao1=~d*~i* @angle:o1=~c3prime~o2~o1=~c3prime~o2e @atom:*~p*~bo1=~ao1=~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @angle:c3a~n3m~c3prime~c3a~n3m~c3prime @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bn3m~an3m~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @angle:c3a~c3a~n3m~c3a~c3a~n3m @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bn3m~an3m~d*~i* @angle:c3a~c3prime~o1=~c3a~c3prime~o1= @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bo1=~ao1=~d*~i* @angle:c3a~c3prime~n3m~c3a~c3prime~n3m @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bn3m~an3m~d*~i* @angle:c3a~c3a~c3prime~c3a~c3a~c3prime @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @angle:c3prime~n3m~c3prime~c3prime~n3m~c3prime @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bn3m~an3m~d*~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @angle:c3prime~c4~h1~c3prime~c4~h1 @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bh1~ah1~d*~i* @angle:c3prime~o2~c4~c3prime~o2e~c4 @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i* @angle:o1=~n3o~o2n~o1=~n3o~o2n @atom:*~p*~bo1=~ao1=~d*~i* @atom:*~p*~bn3o~an3o~d*~i* @atom:*~p*~bo2n~ao2n~d*~i* @angle:c4~c4~o2n~c4~c4~o2n @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2n~ao2n~d*~i* @angle:c4~o2n~n3o~c4~o2n~n3o @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bn3o~an3o~d*~i* @angle:o1=~n3o~o1=~o1=~n3o~o1= @atom:*~p*~bo1=~ao1=~d*~i* @atom:*~p*~bn3o~an3o~d*~i* @atom:*~p*~bo1=~ao1=~d*~i* @angle:h1~n3o~o1=~h1~n3o~o1= @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn3o~an3o~d*~i* @atom:*~p*~bo1=~ao1=~d*~i* @angle:c4~n3o~o1=~c4~n3o~o1= @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn3o~an3o~d*~i* @atom:*~p*~bo1=~ao1=~d*~i* @angle:c3a~n3o~o1=~c3a~n3o~o1= @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bn3o~an3o~d*~i* @atom:*~p*~bo1=~ao1=~d*~i* @angle:h1~c4~o2n~h1~c4~o2n @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2n~ao2n~d*~i* @angle:h1~c4~n3o~h1~c4~n3o @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn3o~an3o~d*~i* @angle:c3a~c3a~n3o~c3a~c3a~n3o @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bn3o~an3o~d*~i* @angle:o1=~s2=~o1=~o1=~s2=~o1= @atom:*~p*~bo1=~ao1=~d*~i* @atom:*~p*~bs2=~as2=~d*~i* @atom:*~p*~bo1=~ao1=~d*~i* @angle:o1=~n2o~o1=~o1=~n2o~o1= @atom:*~p*~bo1=~ao1=~d*~i* @atom:*~p*~bn2o~an2o~d*~i* @atom:*~p*~bo1=~ao1=~d*~i* @angle:s1=~c2=~s1=~s1=~c2=~s1= @atom:*~p*~bs1=~as1=~d*~i* @atom:*~p*~bc2=~ac2=~d*~i* @atom:*~p*~bs1=~as1=~d*~i* @angle:o1=~c2=~o1=~o1=~c2=~o1= @atom:*~p*~bo1=~ao1=~d*~i* @atom:*~p*~bc2=~ac2=~d*~i* @atom:*~p*~bo1=~ao1=~d*~i* @angle:o2~p4=~o2~o2~p4=~o2 @atom:*~p*~bo2~ao2~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bo2~ao2~d*~i* @angle:n2=~p4=~o2~n2=~p4=~o2 @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bo2~ao2~d*~i* @angle:n2=~p4=~n2=~n2=~p4=~n2= @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~d*~i* @angle:h1~p4=~o2~h1~p4=~o2 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bo2~ao2~d*~i* @angle:h1~p4=~n2=~h1~p4=~n2= @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~d*~i* @angle:h1~p4=~h1~h1~p4=~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bh1~ah1~d*~i* @angle:c4~p4=~n2=~c4~p4=~n2= @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~d*~i* @angle:c4~p4=~h1~c4~p4=~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bh1~ah1~d*~i* @angle:c4~p4=~c4~c4~p4=~c4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bc4~ac4~d*~i* @angle:c3a~p4=~o2~c3a~p4=~o2 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bo2~ao2~d*~i* @angle:c3a~p4=~n2=~c3a~p4=~n2= @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~d*~i* @angle:c3a~p4=~h1~c3a~p4=~h1 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bh1~ah1~d*~i* @angle:c3a~p4=~c3a~c3a~p4=~c3a @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @angle:p4=~n2=~p4=~p4=~n2=~p4= @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @angle:h1~n2=~p4=~h1~n2=~p4= @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @angle:h1~n2=~h1~h1~n2=~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bh1~ah1~d*~i* @angle:c4~n2=~h1~c4~n2=~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bh1~ah1~d*~i* @angle:h1~c4~p4=~h1~c4~p4= @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @angle:h1~c4~n2=~h1~c4~n2= @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn2=~an2=~d*~i* @angle:c4~c4~n2=~c4~c4~n2= @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bn2=~an2=~d*~i* @angle:c3a~c3a~p4=~c3a~c3a~p4= @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bp4=~ap4=~d*~i* @angle:c3a~c3a~n2=~c3a~c3a~n2= @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bn2=~an2=~d*~i* @angle:c4~o2~h1~c4~o2h~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bh1~ah1~d*~i* @angle:c4~o2~c4~c4~o2h~c4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i* @angle:c4~o2~c4~c4~o2e~c4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i* @angle:c3a~o2~h1~c3a~o2h~h1 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bh1~ah1~d*~i* @angle:c3a~o2~c4~c3a~o2h~c4 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i* @angle:c3a~o2~c4~c3a~o2e~c4 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~d*~i* @angle:h1~c4~o2~h1~c4~o2h @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @angle:h1~c4~o2~h1~c4~o2e @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @angle:c4~c4~o2~c4~c4~o2h @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @angle:c4~c4~o2~c4~c4~o2e @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @angle:c3a~c3a~o2~c3a~c3a~o2h @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2h~ao2~d*~i* @angle:c3a~c3a~o2~c3a~c3a~o2e @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2e~ao2~d*~i* @angle:c3a~c3a~o2~c3a~c3a~o2 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bo2~ao2~d*~i* @angle:o2z~si4~o2z~o2z~si4~o2z @atom:*~p*~bo2z~ao2z~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~d*~i* @angle:h1~si4~o2z~h1~si4~o2z @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~d*~i* @angle:c4~si4~o2z~c4~si4~o2z @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~d*~i* @angle:c3a~si4~o2z~c3a~si4~o2z @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~d*~i* @angle:si4~o2z~si4~si4~o2z~si4 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~d*~i* @atom:*~p*~bsi4~asi4~d*~i* @angle:h1~c4~h1~h1~c4~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bh1~ah1~d*~i* @angle:c4~c4~h1~c4~c4~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bh1~ah1~d*~i* @angle:c4~c4~c4~c4~c4~c4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @angle:c3a~c4~h1~c3a~c4~h1 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bh1~ah1~d*~i* @angle:c3a~c4~c4~c3a~c4~c4 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~d*~i* @angle:c3a~c4~c3a~c3a~c4~c3a @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @angle:c3a~c3a~h1~c3a~c3a~h1 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bh1~ah1~d*~i* @angle:c3a~c3a~c4~c3a~c3a~c4 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~d*~i* @angle:c3a~c3a~c3a~c3a~c3a~c3a @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~d*~i* } # end of "Data Angles By Type" section # ------- Angle Force Field Parameters: ------- # For an explanation of these parameters, visit: # http://lammps.sandia.gov/doc/angle_class2.html # Syntax: # angle_coeff AngleTypeName AngleStyle parameters... write_once("In Settings") { angle_coeff @angle:c3a~o2~c3a~c3a~o2h~c3a 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) angle_coeff @angle:c3a~o2~c3a~c3a~o2h~c3a bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7) angle_coeff @angle:c3a~o2~c3a~c3a~o2h~c3a ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7) angle_coeff @angle:c3a~o2~c3a~c3a~o2e~c3a 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) angle_coeff @angle:c3a~o2~c3a~c3a~o2e~c3a bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7) angle_coeff @angle:c3a~o2~c3a~c3a~o2e~c3a ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7) angle_coeff @angle:c3a~o2~c3a~c3a~o2~c3a 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) angle_coeff @angle:c3a~o2~c3a~c3a~o2~c3a bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7) angle_coeff @angle:c3a~o2~c3a~c3a~o2~c3a ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c4~o2~c3a~c4~o2h 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c4~o2~c3a~c4~o2h bb 0.0000 1.5010 1.4200 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c4~o2~c3a~c4~o2h ba 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c4~o2~c3a~c4~o2e 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c4~o2~c3a~c4~o2e bb 0.0000 1.5010 1.4200 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c4~o2~c3a~c4~o2e ba 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=7) angle_coeff @angle:c3a~o2~c3prime~c3a~o2e~c3prime 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) angle_coeff @angle:c3a~o2~c3prime~c3a~o2e~c3prime bb 69.5999 1.3768 1.3750 # (ver=1.0, ref=7) angle_coeff @angle:c3a~o2~c3prime~c3a~o2e~c3prime ba 0.0 0.0 1.3768 1.3750 # (ver=1.0, ref=7) angle_coeff @angle:o2~c4~o2~o2h~c4~o2h 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) angle_coeff @angle:o2~c4~o2~o2h~c4~o2h bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:o2~c4~o2~o2h~c4~o2h ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:o2~c4~o2~o2h~c4~o2e 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) angle_coeff @angle:o2~c4~o2~o2h~c4~o2e bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:o2~c4~o2~o2h~c4~o2e ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:o2~c4~o2~o2e~c4~o2h 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) angle_coeff @angle:o2~c4~o2~o2e~c4~o2h bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:o2~c4~o2~o2e~c4~o2h ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:o2~c4~o2~o2e~c4~o2e 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) angle_coeff @angle:o2~c4~o2~o2e~c4~o2e bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:o2~c4~o2~o2e~c4~o2e ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:h1~c3a~o2~h1~c3a~o2h 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) angle_coeff @angle:h1~c3a~o2~h1~c3a~o2h bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3) angle_coeff @angle:h1~c3a~o2~h1~c3a~o2h ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3) angle_coeff @angle:h1~c3a~o2~h1~c3a~o2e 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) angle_coeff @angle:h1~c3a~o2~h1~c3a~o2e bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3) angle_coeff @angle:h1~c3a~o2~h1~c3a~o2e ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3) angle_coeff @angle:h1~c3a~o2~h1~c3a~o2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) angle_coeff @angle:h1~c3a~o2~h1~c3a~o2 bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3) angle_coeff @angle:h1~c3a~o2~h1~c3a~o2 ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3) angle_coeff @angle:n3~p4=~o2~X~X~X 108.3000 86.7690 -5.1750 -17.6710 # (ver=1.0, ref=4) angle_coeff @angle:n3~p4=~o2~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:n3~p4=~o2~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:n3~p4=~n3~X~X~X 107.1000 85.7690 -5.7790 -17.4890 # (ver=1.0, ref=4) angle_coeff @angle:n3~p4=~n3~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:n3~p4=~n3~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:n2=~p4=~n3~X~X~X 123.2150 89.9230 -32.6120 -21.0960 # (ver=1.0, ref=4) angle_coeff @angle:n2=~p4=~n3~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:n2=~p4=~n3~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:h1~p4=~n3~X~X~X 103.9780 68.2570 -9.2210 -14.1740 # (ver=1.0, ref=4) angle_coeff @angle:h1~p4=~n3~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:h1~p4=~n3~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:c3a~p4=~n3~X~X~X 108.1650 70.9770 -11.5480 -15.1090 # (ver=1.0, ref=4) angle_coeff @angle:c3a~p4=~n3~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:c3a~p4=~n3~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:h1~o2~p4=~X~X~X 117.0000 26.0310 -5.8280 -5.6200 # (ver=1.0, ref=4) angle_coeff @angle:h1~o2~p4=~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:h1~o2~p4=~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:c4~o2~p4=~X~X~X 118.2830 35.0010 -10.3600 -7.8700 # (ver=1.0, ref=4) angle_coeff @angle:c4~o2~p4=~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:c4~o2~p4=~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:h1~n3~p4=~X~X~X 120.0830 25.0010 -6.1170 -5.4570 # (ver=1.0, ref=4) angle_coeff @angle:h1~n3~p4=~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:h1~n3~p4=~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:c4~n3~p4=~X~X~X 120.0830 25.0010 -6.1170 -5.4570 # (ver=1.0, ref=4) angle_coeff @angle:c4~n3~p4=~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:c4~n3~p4=~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) angle_coeff @angle:h1~o2z~si4~X~X~X 122.8000 23.7764 -19.8152 9.6331 # (ver=1.0, ref=2) angle_coeff @angle:h1~o2z~si4~X~X~X bb 0.0 1.0 1.0 # (ver=1.0, ref=2) angle_coeff @angle:h1~o2z~si4~X~X~X ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) angle_coeff @angle:si4~si4~si4~si4~si4~si4 114.2676 24.9501 -19.5949 0.0000 # (ver=1.0, ref=10) angle_coeff @angle:si4~si4~si4~si4~si4~si4 bb 6.0704 2.3384 2.3384 # (ver=1.0, ref=10) angle_coeff @angle:si4~si4~si4~si4~si4~si4 ba 8.9899 8.9899 2.3384 2.3384 # (ver=1.0, ref=10) angle_coeff @angle:h1~si4~si4~h1~si4~si4 112.0893 22.5062 -11.5926 0.0000 # (ver=1.0, ref=10) angle_coeff @angle:h1~si4~si4~h1~si4~si4 bb 3.5172 1.4783 2.3384 # (ver=1.0, ref=10) angle_coeff @angle:h1~si4~si4~h1~si4~si4 ba 5.6630 2.0706 1.4783 2.3384 # (ver=1.0, ref=10) angle_coeff @angle:c4~si4~si4~c4~si4~si4 113.0000 19.4692 -34.3471 0.0000 # (ver=1.0, ref=10) angle_coeff @angle:c4~si4~si4~c4~si4~si4 bb 2.3030 1.8995 2.3384 # (ver=1.0, ref=10) angle_coeff @angle:c4~si4~si4~c4~si4~si4 ba 16.9455 11.4377 1.8995 2.3384 # (ver=1.0, ref=10) angle_coeff @angle:h1~si4~h1~h1~si4~h1 108.6051 32.5415 -8.3164 0.0000 # (ver=1.0, ref=10) angle_coeff @angle:h1~si4~h1~h1~si4~h1 bb 4.6408 1.4783 1.4783 # (ver=1.0, ref=10) angle_coeff @angle:h1~si4~h1~h1~si4~h1 ba 9.3467 9.3467 1.4783 1.4783 # (ver=1.0, ref=10) angle_coeff @angle:c4~si4~h1~c4~si4~h1 112.0977 36.4832 -12.8094 0.0000 # (ver=1.0, ref=10) angle_coeff @angle:c4~si4~h1~c4~si4~h1 bb 3.9340 1.8995 1.4783 # (ver=1.0, ref=10) angle_coeff @angle:c4~si4~h1~c4~si4~h1 ba 13.3961 7.4104 1.8995 1.4783 # (ver=1.0, ref=10) angle_coeff @angle:c4~si4~c4~c4~si4~c4 113.1855 36.2069 -20.3939 20.0172 # (ver=1.0, ref=10) angle_coeff @angle:c4~si4~c4~c4~si4~c4 bb 3.7419 1.8995 1.8995 # (ver=1.0, ref=10) angle_coeff @angle:c4~si4~c4~c4~si4~c4 ba 18.5805 18.5805 1.8995 1.8995 # (ver=1.0, ref=10) angle_coeff @angle:c3a~si4~h1~c3a~si4~h1 109.5932 41.9497 -42.3639 48.1442 # (ver=1.0, ref=10) angle_coeff @angle:c3a~si4~h1~c3a~si4~h1 bb 3.9264 1.8634 1.4783 # (ver=1.0, ref=10) angle_coeff @angle:c3a~si4~h1~c3a~si4~h1 ba 22.5947 8.7811 1.8634 1.4783 # (ver=1.0, ref=10) angle_coeff @angle:h1~c4~si4~h1~c4~si4 112.0355 28.7721 -13.9523 0.0000 # (ver=1.0, ref=10) angle_coeff @angle:h1~c4~si4~h1~c4~si4 bb 1.6561 1.1010 1.8995 # (ver=1.0, ref=10) angle_coeff @angle:h1~c4~si4~h1~c4~si4 ba 16.6908 18.2764 1.1010 1.8995 # (ver=1.0, ref=10) angle_coeff @angle:c4~c4~si4~c4~c4~si4 112.6700 39.5160 -7.4430 0.0000 # (ver=1.0, ref=10) angle_coeff @angle:c4~c4~si4~c4~c4~si4 bb 0.0 1.5300 1.8995 # (ver=1.0, ref=10) angle_coeff @angle:c4~c4~si4~c4~c4~si4 ba 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=10) angle_coeff @angle:c3a~c3a~si4~c3a~c3a~si4 120.0000 30.4689 -23.5439 0.0000 # (ver=1.0, ref=10) angle_coeff @angle:c3a~c3a~si4~c3a~c3a~si4 bb 21.3938 1.4170 1.8634 # (ver=1.0, ref=10) angle_coeff @angle:c3a~c3a~si4~c3a~c3a~si4 ba 14.5831 23.7679 1.4170 1.8634 # (ver=1.0, ref=10) angle_coeff @angle:c4~c4~n2z~c4~c4~n2z 110.9900 77.9387 0.9499 0.0033 # (ver=1.0, ref=9) angle_coeff @angle:c4~c4~n2z~c4~c4~n2z bb 36.9309 1.5300 1.4814 # (ver=1.0, ref=9) angle_coeff @angle:c4~c4~n2z~c4~c4~n2z ba 34.8803 67.8888 1.5300 1.4814 # (ver=1.0, ref=9) angle_coeff @angle:h1~c4~n2z~h1~c4~n2z 107.9744 52.7803 0.6615 0.0023 # (ver=1.0, ref=9) angle_coeff @angle:h1~c4~n2z~h1~c4~n2z bb 18.4621 1.1010 1.4814 # (ver=1.0, ref=9) angle_coeff @angle:h1~c4~n2z~h1~c4~n2z ba 3.3182 61.9652 1.1010 1.4814 # (ver=1.0, ref=9) angle_coeff @angle:c4~n2z~n2t~c4~n2z~n2t 113.5017 82.6294 0.9845 0.0033 # (ver=1.0, ref=9) angle_coeff @angle:c4~n2z~n2t~c4~n2z~n2t bb 84.2075 1.4814 1.2343 # (ver=1.0, ref=9) angle_coeff @angle:c4~n2z~n2t~c4~n2z~n2t ba 88.2679 195.9722 1.4814 1.2343 # (ver=1.0, ref=9) angle_coeff @angle:h1~n2z~n2t~h1~n2z~n2t 110.0345 55.7635 0.6618 0.0022 # (ver=1.0, ref=9) angle_coeff @angle:h1~n2z~n2t~h1~n2z~n2t bb 14.9026 1.0221 1.2343 # (ver=1.0, ref=9) angle_coeff @angle:h1~n2z~n2t~h1~n2z~n2t ba 37.4419 141.1218 1.0221 1.2343 # (ver=1.0, ref=9) angle_coeff @angle:n1t~n2t~n2z~n1t~n2t~n2z 171.6211 47.7899 0.0000 0.0000 # (ver=1.0, ref=9) angle_coeff @angle:n1t~n2t~n2z~n1t~n2t~n2z bb 204.9909 1.1354 1.2343 # (ver=1.0, ref=9) angle_coeff @angle:n1t~n2t~n2z~n1t~n2t~n2z ba 1.2222 25.5611 1.1354 1.2343 # (ver=1.0, ref=9) angle_coeff @angle:n3m~c3prime~o1=~n3m~c3prime~o1= 121.5420 92.5720 -34.4800 -11.1871 # (ver=1.0, ref=7) angle_coeff @angle:n3m~c3prime~o1=~n3m~c3prime~o1= bb 138.4954 1.3850 1.2160 # (ver=1.0, ref=7) angle_coeff @angle:n3m~c3prime~o1=~n3m~c3prime~o1= ba 62.7124 52.4045 1.3850 1.2160 # (ver=1.0, ref=7) angle_coeff @angle:c4~c3prime~o2~c4~c3prime~o2e 100.3182 88.8631 -3.8323 -7.9802 # (ver=1.0, ref=7) angle_coeff @angle:c4~c3prime~o2~c4~c3prime~o2e bb 19.1069 1.5140 1.3750 # (ver=1.0, ref=7) angle_coeff @angle:c4~c3prime~o2~c4~c3prime~o2e ba 1.3435 4.6978 1.5140 1.3750 # (ver=1.0, ref=7) angle_coeff @angle:c4~c3prime~o1=~c4~c3prime~o1= 119.3000 65.1016 -17.9766 0.0000 # (ver=1.0, ref=7) angle_coeff @angle:c4~c3prime~o1=~c4~c3prime~o1= bb 77.5201 1.5140 1.2160 # (ver=1.0, ref=7) angle_coeff @angle:c4~c3prime~o1=~c4~c3prime~o1= ba 31.8455 46.6613 1.5140 1.2160 # (ver=1.0, ref=7) angle_coeff @angle:o1=~c3prime~o2~o1=~c3prime~o2e 118.9855 98.6813 -22.2485 10.3673 # (ver=1.0, ref=7) angle_coeff @angle:o1=~c3prime~o2~o1=~c3prime~o2e bb 210.1813 1.2160 1.3750 # (ver=1.0, ref=7) angle_coeff @angle:o1=~c3prime~o2~o1=~c3prime~o2e ba 79.4497 57.0987 1.2160 1.3750 # (ver=1.0, ref=7) angle_coeff @angle:c3a~n3m~c3prime~c3a~n3m~c3prime 120.0700 47.1131 -32.5592 13.1257 # (ver=1.0, ref=7) angle_coeff @angle:c3a~n3m~c3prime~c3a~n3m~c3prime bb 0.0000 1.3950 1.3850 # (ver=1.0, ref=7) angle_coeff @angle:c3a~n3m~c3prime~c3a~n3m~c3prime ba 0.0 0.0 1.3950 1.3850 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c3a~n3m~c3a~c3a~n3m 120.7640 73.2738 -27.4033 13.3920 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c3a~n3m~c3a~c3a~n3m bb 37.8749 1.4170 1.3950 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c3a~n3m~c3a~c3a~n3m ba 35.8865 53.6977 1.4170 1.3950 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c3prime~o1=~c3a~c3prime~o1= 125.5320 72.3167 -16.0650 2.0818 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c3prime~o1=~c3a~c3prime~o1= bb 116.9445 1.4890 1.2160 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c3prime~o1=~c3a~c3prime~o1= ba 72.8758 76.1093 1.4890 1.2160 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c3prime~n3m~c3a~c3prime~n3m 108.4400 84.8377 -19.9640 2.7405 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c3prime~n3m~c3a~c3prime~n3m bb 0.0000 1.4890 1.3850 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c3prime~n3m~c3a~c3prime~n3m ba 0.0 0.0 1.4890 1.3850 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c3a~c3prime~c3a~c3a~c3prime 116.0640 71.2598 -15.8273 2.0506 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c3a~c3prime~c3a~c3a~c3prime bb 37.8749 1.4170 1.4890 # (ver=1.0, ref=7) angle_coeff @angle:c3a~c3a~c3prime~c3a~c3a~c3prime ba 45.8865 23.6977 1.4170 1.4890 # (ver=1.0, ref=7) angle_coeff @angle:c3prime~n3m~c3prime~c3prime~n3m~c3prime 121.9556 76.3105 -26.3166 -17.6944 # (ver=1.0, ref=7) angle_coeff @angle:c3prime~n3m~c3prime~c3prime~n3m~c3prime bb 25.9530 1.3850 1.3850 # (ver=1.0, ref=7) angle_coeff @angle:c3prime~n3m~c3prime~c3prime~n3m~c3prime ba 20.0533 20.0533 1.3850 1.3850 # (ver=1.0, ref=7) angle_coeff @angle:c3prime~c4~h1~c3prime~c4~h1 107.8594 38.0833 -17.5074 0.0000 # (ver=1.0, ref=7) angle_coeff @angle:c3prime~c4~h1~c3prime~c4~h1 bb 2.2522 1.5140 1.1010 # (ver=1.0, ref=7) angle_coeff @angle:c3prime~c4~h1~c3prime~c4~h1 ba 15.5988 14.6287 1.5140 1.1010 # (ver=1.0, ref=7) angle_coeff @angle:c3prime~o2~c4~c3prime~o2e~c4 109.0000 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=7) angle_coeff @angle:c3prime~o2~c4~c3prime~o2e~c4 bb 0.0 1.3750 1.4200 # (ver=1.0, ref=7) angle_coeff @angle:c3prime~o2~c4~c3prime~o2e~c4 ba 21.5366 -16.6748 1.3750 1.4200 # (ver=1.0, ref=7) angle_coeff @angle:o1=~n3o~o2n~o1=~n3o~o2n 112.8000 85.5228 -18.4582 -14.4215 # (ver=1.0, ref=6) angle_coeff @angle:o1=~n3o~o2n~o1=~n3o~o2n bb 80.0000 1.2100 1.4020 # (ver=1.0, ref=6) angle_coeff @angle:o1=~n3o~o2n~o1=~n3o~o2n ba 0.0 0.0 1.2100 1.4020 # (ver=1.0, ref=6) angle_coeff @angle:c4~c4~o2n~c4~c4~o2n 105.0000 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=6) angle_coeff @angle:c4~c4~o2n~c4~c4~o2n bb 11.4318 1.5300 1.4350 # (ver=1.0, ref=6) angle_coeff @angle:c4~c4~o2n~c4~c4~o2n ba 2.6868 20.4033 1.5300 1.4350 # (ver=1.0, ref=6) angle_coeff @angle:c4~o2n~n3o~c4~o2n~n3o 108.5000 55.7454 -10.0067 -6.2729 # (ver=1.0, ref=6) angle_coeff @angle:c4~o2n~n3o~c4~o2n~n3o bb 0.0 1.4350 1.4020 # (ver=1.0, ref=6) angle_coeff @angle:c4~o2n~n3o~c4~o2n~n3o ba 0.0 0.0 1.4350 1.4020 # (ver=1.0, ref=6) angle_coeff @angle:o1=~n3o~o1=~o1=~n3o~o1= 128.0000 95.1035 -47.4240 -27.9164 # (ver=1.0, ref=6) angle_coeff @angle:o1=~n3o~o1=~o1=~n3o~o1= bb 265.7106 1.2100 1.2100 # (ver=1.0, ref=6) angle_coeff @angle:o1=~n3o~o1=~o1=~n3o~o1= ba 95.6936 95.6936 1.2100 1.2100 # (ver=1.0, ref=6) angle_coeff @angle:h1~n3o~o1=~h1~n3o~o1= 115.7000 53.8034 -14.1991 -11.8708 # (ver=1.0, ref=6) angle_coeff @angle:h1~n3o~o1=~h1~n3o~o1= bb 14.8226 1.0400 1.2100 # (ver=1.0, ref=6) angle_coeff @angle:h1~n3o~o1=~h1~n3o~o1= ba -8.6275 58.6036 1.0400 1.2100 # (ver=1.0, ref=6) angle_coeff @angle:c4~n3o~o1=~c4~n3o~o1= 117.5000 64.5228 -18.4582 -14.4215 # (ver=1.0, ref=6) angle_coeff @angle:c4~n3o~o1=~c4~n3o~o1= bb 48.1403 1.4740 1.2100 # (ver=1.0, ref=6) angle_coeff @angle:c4~n3o~o1=~c4~n3o~o1= ba 27.2141 93.9927 1.4740 1.2100 # (ver=1.0, ref=6) angle_coeff @angle:c3a~n3o~o1=~c3a~n3o~o1= 117.7000 63.9404 -18.4524 -14.3129 # (ver=1.0, ref=6) angle_coeff @angle:c3a~n3o~o1=~c3a~n3o~o1= bb 93.7948 1.4300 1.2100 # (ver=1.0, ref=6) angle_coeff @angle:c3a~n3o~o1=~c3a~n3o~o1= ba 40.3757 92.1955 1.4300 1.2100 # (ver=1.0, ref=6) angle_coeff @angle:h1~c4~o2n~h1~c4~o2n 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=6) angle_coeff @angle:h1~c4~o2n~h1~c4~o2n bb 23.1979 1.1010 1.4350 # (ver=1.0, ref=6) angle_coeff @angle:h1~c4~o2n~h1~c4~o2n ba 4.6189 55.3270 1.1010 1.4350 # (ver=1.0, ref=6) angle_coeff @angle:h1~c4~n3o~h1~c4~n3o 107.0000 54.9318 -9.1333 -11.5434 # (ver=1.0, ref=6) angle_coeff @angle:h1~c4~n3o~h1~c4~n3o bb 3.3770 1.1010 1.4740 # (ver=1.0, ref=6) angle_coeff @angle:h1~c4~n3o~h1~c4~n3o ba 12.2491 30.5314 1.1010 1.4740 # (ver=1.0, ref=6) angle_coeff @angle:c3a~c3a~n3o~c3a~c3a~n3o 118.8000 29.2436 -8.8495 -6.6020 # (ver=1.0, ref=6) angle_coeff @angle:c3a~c3a~n3o~c3a~c3a~n3o bb 21.0495 1.4170 1.4300 # (ver=1.0, ref=6) angle_coeff @angle:c3a~c3a~n3o~c3a~c3a~n3o ba 30.5211 59.8025 1.4170 1.4300 # (ver=1.0, ref=6) angle_coeff @angle:o1=~s2=~o1=~o1=~s2=~o1= 119.3000 115.2627 -35.6278 -26.1261 # (ver=1.0, ref=5) angle_coeff @angle:o1=~s2=~o1=~o1=~s2=~o1= bb 20.0000 1.4308 1.4308 # (ver=1.0, ref=5) angle_coeff @angle:o1=~s2=~o1=~o1=~s2=~o1= ba 45.0585 45.0585 1.4308 1.4308 # (ver=1.0, ref=5) angle_coeff @angle:o1=~n2o~o1=~o1=~n2o~o1= 134.1000 150.0000 -82.1013 -40.0005 # (ver=1.0, ref=5) angle_coeff @angle:o1=~n2o~o1=~o1=~n2o~o1= bb 20.0000 1.1930 1.1930 # (ver=1.0, ref=5) angle_coeff @angle:o1=~n2o~o1=~o1=~n2o~o1= ba -50.0000 -50.0000 1.1930 1.1930 # (ver=1.0, ref=5) angle_coeff @angle:s1=~c2=~s1=~s1=~c2=~s1= 180.0000 48.0000 0.0000 0.0000 # (ver=1.0, ref=5) angle_coeff @angle:s1=~c2=~s1=~s1=~c2=~s1= bb 100.7369 1.5540 1.5540 # (ver=1.0, ref=5) angle_coeff @angle:s1=~c2=~s1=~s1=~c2=~s1= ba 0.0 0.0 1.5540 1.5540 # (ver=1.0, ref=5) angle_coeff @angle:o1=~c2=~o1=~o1=~c2=~o1= 180.0000 57.1000 0.0000 0.0000 # (ver=1.0, ref=5) angle_coeff @angle:o1=~c2=~o1=~o1=~c2=~o1= bb 275.4350 1.1600 1.1600 # (ver=1.0, ref=5) angle_coeff @angle:o1=~c2=~o1=~o1=~c2=~o1= ba 0.0 0.0 1.1600 1.1600 # (ver=1.0, ref=5) angle_coeff @angle:o2~p4=~o2~o2~p4=~o2 107.5000 86.7690 -4.5700 -17.8520 # (ver=1.0, ref=4) angle_coeff @angle:o2~p4=~o2~o2~p4=~o2 bb 0.0 1.6000 1.6000 # (ver=1.0, ref=4) angle_coeff @angle:o2~p4=~o2~o2~p4=~o2 ba 0.0 0.0 1.6000 1.6000 # (ver=1.0, ref=4) angle_coeff @angle:n2=~p4=~o2~n2=~p4=~o2 112.2150 99.9230 -32.0930 -22.8210 # (ver=1.0, ref=4) angle_coeff @angle:n2=~p4=~o2~n2=~p4=~o2 bb 0.0 1.5980 1.6000 # (ver=1.0, ref=4) angle_coeff @angle:n2=~p4=~o2~n2=~p4=~o2 ba 0.0 0.0 1.5980 1.6000 # (ver=1.0, ref=4) angle_coeff @angle:n2=~p4=~n2=~n2=~p4=~n2= 125.0000 90.5230 -20.8010 -19.6020 # (ver=1.0, ref=4) angle_coeff @angle:n2=~p4=~n2=~n2=~p4=~n2= bb 20.0000 1.5980 1.5980 # (ver=1.0, ref=4) angle_coeff @angle:n2=~p4=~n2=~n2=~p4=~n2= ba 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) angle_coeff @angle:h1~p4=~o2~h1~p4=~o2 103.9780 73.2570 -9.8970 -15.2120 # (ver=1.0, ref=4) angle_coeff @angle:h1~p4=~o2~h1~p4=~o2 bb 0.0 1.4300 1.6000 # (ver=1.0, ref=4) angle_coeff @angle:h1~p4=~o2~h1~p4=~o2 ba 0.0 0.0 1.4300 1.6000 # (ver=1.0, ref=4) angle_coeff @angle:h1~p4=~n2=~h1~p4=~n2= 110.0330 45.9780 -14.0520 -10.3990 # (ver=1.0, ref=4) angle_coeff @angle:h1~p4=~n2=~h1~p4=~n2= bb 12.5700 1.4300 1.5980 # (ver=1.0, ref=4) angle_coeff @angle:h1~p4=~n2=~h1~p4=~n2= ba -24.3830 72.9250 1.4300 1.5980 # (ver=1.0, ref=4) angle_coeff @angle:h1~p4=~h1~h1~p4=~h1 101.4080 39.6950 -5.1340 -8.2270 # (ver=1.0, ref=4) angle_coeff @angle:h1~p4=~h1~h1~p4=~h1 bb 20.0000 1.4300 1.4300 # (ver=1.0, ref=4) angle_coeff @angle:h1~p4=~h1~h1~p4=~h1 ba 0.0 0.0 1.4300 1.4300 # (ver=1.0, ref=4) angle_coeff @angle:c4~p4=~n2=~c4~p4=~n2= 119.3000 47.3660 -14.6410 -10.7360 # (ver=1.0, ref=4) angle_coeff @angle:c4~p4=~n2=~c4~p4=~n2= bb 1.0720 1.8000 1.5980 # (ver=1.0, ref=4) angle_coeff @angle:c4~p4=~n2=~c4~p4=~n2= ba -7.1280 26.3530 1.8000 1.5980 # (ver=1.0, ref=4) angle_coeff @angle:c4~p4=~h1~c4~p4=~h1 102.9000 52.0710 -6.4680 -10.7730 # (ver=1.0, ref=4) angle_coeff @angle:c4~p4=~h1~c4~p4=~h1 bb 3.8820 1.8000 1.4300 # (ver=1.0, ref=4) angle_coeff @angle:c4~p4=~h1~c4~p4=~h1 ba 11.1260 -19.4700 1.8000 1.4300 # (ver=1.0, ref=4) angle_coeff @angle:c4~p4=~c4~c4~p4=~c4 102.5000 48.2320 -5.7980 -9.9660 # (ver=1.0, ref=4) angle_coeff @angle:c4~p4=~c4~c4~p4=~c4 bb 6.2460 1.8000 1.8000 # (ver=1.0, ref=4) angle_coeff @angle:c4~p4=~c4~c4~p4=~c4 ba 12.8050 12.8050 1.8000 1.8000 # (ver=1.0, ref=4) angle_coeff @angle:c3a~p4=~o2~c3a~p4=~o2 107.3650 71.9770 -10.9430 -15.2900 # (ver=1.0, ref=4) angle_coeff @angle:c3a~p4=~o2~c3a~p4=~o2 bb 0.0 1.7890 1.6000 # (ver=1.0, ref=4) angle_coeff @angle:c3a~p4=~o2~c3a~p4=~o2 ba 0.0 0.0 1.7890 1.6000 # (ver=1.0, ref=4) angle_coeff @angle:c3a~p4=~n2=~c3a~p4=~n2= 109.6000 63.0620 -19.7400 -14.3290 # (ver=1.0, ref=4) angle_coeff @angle:c3a~p4=~n2=~c3a~p4=~n2= bb 0.0 1.7890 1.5980 # (ver=1.0, ref=4) angle_coeff @angle:c3a~p4=~n2=~c3a~p4=~n2= ba 0.0 0.0 1.7890 1.5980 # (ver=1.0, ref=4) angle_coeff @angle:c3a~p4=~h1~c3a~p4=~h1 108.2310 36.1850 -6.4880 -7.6460 # (ver=1.0, ref=4) angle_coeff @angle:c3a~p4=~h1~c3a~p4=~h1 bb 0.0 1.7890 1.4300 # (ver=1.0, ref=4) angle_coeff @angle:c3a~p4=~h1~c3a~p4=~h1 ba 0.0 0.0 1.7890 1.4300 # (ver=1.0, ref=4) angle_coeff @angle:c3a~p4=~c3a~c3a~p4=~c3a 110.2310 56.1850 -17.3160 -12.7280 # (ver=1.0, ref=4) angle_coeff @angle:c3a~p4=~c3a~c3a~p4=~c3a bb 0.0 1.7890 1.7890 # (ver=1.0, ref=4) angle_coeff @angle:c3a~p4=~c3a~c3a~p4=~c3a ba 0.0 0.0 1.7890 1.7890 # (ver=1.0, ref=4) angle_coeff @angle:p4=~n2=~p4=~p4=~n2=~p4= 135.0000 23.8680 -8.7360 0.0000 # (ver=1.0, ref=4) angle_coeff @angle:p4=~n2=~p4=~p4=~n2=~p4= bb 20.0000 1.5980 1.5980 # (ver=1.0, ref=4) angle_coeff @angle:p4=~n2=~p4=~p4=~n2=~p4= ba 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) angle_coeff @angle:h1~n2=~p4=~h1~n2=~p4= 120.0000 26.0680 -8.2980 -5.9430 # (ver=1.0, ref=4) angle_coeff @angle:h1~n2=~p4=~h1~n2=~p4= bb -18.2870 1.0310 1.5980 # (ver=1.0, ref=4) angle_coeff @angle:h1~n2=~p4=~h1~n2=~p4= ba 40.0630 90.7910 1.0310 1.5980 # (ver=1.0, ref=4) angle_coeff @angle:h1~n2=~h1~h1~n2=~h1 110.9100 31.0910 0.0000 0.0000 # (ver=1.0, ref=4) angle_coeff @angle:h1~n2=~h1~h1~n2=~h1 bb 1.4570 1.0310 1.0310 # (ver=1.0, ref=4) angle_coeff @angle:h1~n2=~h1~h1~n2=~h1 ba 8.4900 8.4900 1.0310 1.0310 # (ver=1.0, ref=4) angle_coeff @angle:c4~n2=~h1~c4~n2=~h1 117.2000 37.2620 0.0000 0.0000 # (ver=1.0, ref=4) angle_coeff @angle:c4~n2=~h1~c4~n2=~h1 bb 12.5630 1.4740 1.0310 # (ver=1.0, ref=4) angle_coeff @angle:c4~n2=~h1~c4~n2=~h1 ba 18.4860 7.8370 1.4740 1.0310 # (ver=1.0, ref=4) angle_coeff @angle:h1~c4~p4=~h1~c4~p4= 110.8860 33.8300 -7.0430 -7.2460 # (ver=1.0, ref=4) angle_coeff @angle:h1~c4~p4=~h1~c4~p4= bb 1.0500 1.1010 1.8000 # (ver=1.0, ref=4) angle_coeff @angle:h1~c4~p4=~h1~c4~p4= ba 19.8120 16.9400 1.1010 1.8000 # (ver=1.0, ref=4) angle_coeff @angle:h1~c4~n2=~h1~c4~n2= 107.4990 62.7310 0.0000 0.0000 # (ver=1.0, ref=4) angle_coeff @angle:h1~c4~n2=~h1~c4~n2= bb 5.6640 1.1010 1.4740 # (ver=1.0, ref=4) angle_coeff @angle:h1~c4~n2=~h1~c4~n2= ba 6.4070 46.3730 1.1010 1.4740 # (ver=1.0, ref=4) angle_coeff @angle:c4~c4~n2=~c4~c4~n2= 117.3170 55.2420 0.0000 0.0000 # (ver=1.0, ref=4) angle_coeff @angle:c4~c4~n2=~c4~c4~n2= bb 22.7100 1.5300 1.4740 # (ver=1.0, ref=4) angle_coeff @angle:c4~c4~n2=~c4~c4~n2= ba 19.2440 59.4220 1.5300 1.4740 # (ver=1.0, ref=4) angle_coeff @angle:c3a~c3a~p4=~c3a~c3a~p4= 120.0010 47.8410 -15.2290 -10.9070 # (ver=1.0, ref=4) angle_coeff @angle:c3a~c3a~p4=~c3a~c3a~p4= bb 0.0 1.4170 1.7890 # (ver=1.0, ref=4) angle_coeff @angle:c3a~c3a~p4=~c3a~c3a~p4= ba 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4) angle_coeff @angle:c3a~c3a~n2=~c3a~c3a~n2= 120.0000 60.0000 0.0000 0.0000 # (ver=1.0, ref=4) angle_coeff @angle:c3a~c3a~n2=~c3a~c3a~n2= bb 0.0 1.4170 1.4000 # (ver=1.0, ref=4) angle_coeff @angle:c3a~c3a~n2=~c3a~c3a~n2= ba 0.0 0.0 1.4170 1.4000 # (ver=1.0, ref=4) angle_coeff @angle:c4~o2~h1~c4~o2h~h1 105.8000 52.7061 -12.1090 -9.8681 # (ver=1.0, ref=3) angle_coeff @angle:c4~o2~h1~c4~o2h~h1 bb -9.6879 1.4200 0.9494 # (ver=1.0, ref=3) angle_coeff @angle:c4~o2~h1~c4~o2h~h1 ba 28.5800 18.9277 1.4200 0.9494 # (ver=1.0, ref=3) angle_coeff @angle:c4~o2~c4~c4~o2h~c4 104.5000 35.7454 -10.0067 -6.2729 # (ver=1.0, ref=3) angle_coeff @angle:c4~o2~c4~c4~o2h~c4 bb -7.1131 1.4200 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:c4~o2~c4~c4~o2h~c4 ba -2.8112 -2.8112 1.4200 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:c4~o2~c4~c4~o2e~c4 104.5000 35.7454 -10.0067 -6.2729 # (ver=1.0, ref=3) angle_coeff @angle:c4~o2~c4~c4~o2e~c4 bb -7.1131 1.4200 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:c4~o2~c4~c4~o2e~c4 ba -2.8112 -2.8112 1.4200 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:c3a~o2~h1~c3a~o2h~h1 108.1900 53.1250 -8.5016 0.0000 # (ver=1.0, ref=3) angle_coeff @angle:c3a~o2~h1~c3a~o2h~h1 bb 20.6577 1.3768 0.9494 # (ver=1.0, ref=3) angle_coeff @angle:c3a~o2~h1~c3a~o2h~h1 ba 53.8614 23.9224 1.3768 0.9494 # (ver=1.0, ref=3) angle_coeff @angle:c3a~o2~c4~c3a~o2h~c4 102.9695 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=3) angle_coeff @angle:c3a~o2~c4~c3a~o2h~c4 bb 0.0 1.3768 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:c3a~o2~c4~c3a~o2h~c4 ba 0.0 0.0 1.3768 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:c3a~o2~c4~c3a~o2e~c4 102.9695 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=3) angle_coeff @angle:c3a~o2~c4~c3a~o2e~c4 bb 0.0 1.3768 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:c3a~o2~c4~c3a~o2e~c4 ba 0.0 0.0 1.3768 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:h1~c4~o2~h1~c4~o2h 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=3) angle_coeff @angle:h1~c4~o2~h1~c4~o2h bb 23.1979 1.1010 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:h1~c4~o2~h1~c4~o2h ba 4.6189 55.3270 1.1010 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:h1~c4~o2~h1~c4~o2e 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=3) angle_coeff @angle:h1~c4~o2~h1~c4~o2e bb 23.1979 1.1010 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:h1~c4~o2~h1~c4~o2e ba 4.6189 55.3270 1.1010 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:c4~c4~o2~c4~c4~o2h 111.2700 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=3) angle_coeff @angle:c4~c4~o2~c4~c4~o2h bb 11.4318 1.5300 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:c4~c4~o2~c4~c4~o2h ba 2.6868 20.4033 1.5300 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:c4~c4~o2~c4~c4~o2e 111.2700 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=3) angle_coeff @angle:c4~c4~o2~c4~c4~o2e bb 11.4318 1.5300 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:c4~c4~o2~c4~c4~o2e ba 2.6868 20.4033 1.5300 1.4200 # (ver=1.0, ref=3) angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2h 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3) angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2h bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3) angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2h ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3) angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2e 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3) angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2e bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3) angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2e ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3) angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3) angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2 bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3) angle_coeff @angle:c3a~c3a~o2~c3a~c3a~o2 ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3) angle_coeff @angle:o2z~si4~o2z~o2z~si4~o2z 110.7000 70.3069 -6.9375 0.0000 # (ver=1.0, ref=2) angle_coeff @angle:o2z~si4~o2z~o2z~si4~o2z bb 41.1143 1.6400 1.6400 # (ver=1.0, ref=2) angle_coeff @angle:o2z~si4~o2z~o2z~si4~o2z ba 23.4380 23.4380 1.6400 1.6400 # (ver=1.0, ref=2) angle_coeff @angle:h1~si4~o2z~h1~si4~o2z 107.4000 57.6643 -10.6506 4.6274 # (ver=1.0, ref=2) angle_coeff @angle:h1~si4~o2z~h1~si4~o2z bb 11.6183 1.4783 1.6400 # (ver=1.0, ref=2) angle_coeff @angle:h1~si4~o2z~h1~si4~o2z ba 6.4278 20.5669 1.4783 1.6400 # (ver=1.0, ref=2) angle_coeff @angle:c4~si4~o2z~c4~si4~o2z 114.9060 23.0218 -31.3993 24.9814 # (ver=1.0, ref=2) angle_coeff @angle:c4~si4~o2z~c4~si4~o2z bb 5.4896 1.8995 1.6400 # (ver=1.0, ref=2) angle_coeff @angle:c4~si4~o2z~c4~si4~o2z ba 6.4278 20.5669 1.8995 1.6400 # (ver=1.0, ref=2) angle_coeff @angle:c3a~si4~o2z~c3a~si4~o2z 114.9060 23.0218 -31.3993 24.9814 # (ver=1.0, ref=2) angle_coeff @angle:c3a~si4~o2z~c3a~si4~o2z bb 0.0 1.8634 1.6400 # (ver=1.0, ref=2) angle_coeff @angle:c3a~si4~o2z~c3a~si4~o2z ba 0.0 0.0 1.8634 1.6400 # (ver=1.0, ref=2) angle_coeff @angle:si4~o2z~si4~si4~o2z~si4 159.0000 8.5000 -13.4188 -4.1785 # (ver=1.0, ref=2) angle_coeff @angle:si4~o2z~si4~si4~o2z~si4 bb 41.1143 1.6400 1.6400 # (ver=1.0, ref=2) angle_coeff @angle:si4~o2z~si4~si4~o2z~si4 ba 28.6686 28.6686 1.6400 1.6400 # (ver=1.0, ref=2) angle_coeff @angle:h1~c4~h1~h1~c4~h1 107.6600 39.6410 -12.9210 -2.4318 # (ver=1.0, ref=1) angle_coeff @angle:h1~c4~h1~h1~c4~h1 bb 5.3316 1.1010 1.1010 # (ver=1.0, ref=1) angle_coeff @angle:h1~c4~h1~h1~c4~h1 ba 18.1030 18.1030 1.1010 1.1010 # (ver=1.0, ref=1) angle_coeff @angle:c4~c4~h1~c4~c4~h1 110.7700 41.4530 -10.6040 5.1290 # (ver=1.0, ref=1) angle_coeff @angle:c4~c4~h1~c4~c4~h1 bb 3.3872 1.5300 1.1010 # (ver=1.0, ref=1) angle_coeff @angle:c4~c4~h1~c4~c4~h1 ba 20.7540 11.4210 1.5300 1.1010 # (ver=1.0, ref=1) angle_coeff @angle:c4~c4~c4~c4~c4~c4 112.6700 39.5160 -7.4430 -9.5583 # (ver=1.0, ref=1) angle_coeff @angle:c4~c4~c4~c4~c4~c4 bb 0.0 1.5300 1.5300 # (ver=1.0, ref=1) angle_coeff @angle:c4~c4~c4~c4~c4~c4 ba 8.0160 8.0160 1.5300 1.5300 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c4~h1~c3a~c4~h1 111.0000 44.3234 -9.4454 0.0000 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c4~h1~c3a~c4~h1 bb 2.9168 1.5010 1.1010 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c4~h1~c3a~c4~h1 ba 26.4608 11.7717 1.5010 1.1010 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c4~c4~c3a~c4~c4 108.4000 43.9594 -8.3924 -9.3379 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c4~c4~c3a~c4~c4 bb 0.0 1.5010 1.5300 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c4~c4~c3a~c4~c4 ba 0.0 0.0 1.5010 1.5300 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c4~c3a~c3a~c4~c3a 111.0000 44.3234 -9.4454 0.0000 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c4~c3a~c3a~c4~c3a bb 0.0 1.5010 1.5010 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c4~c3a~c3a~c4~c3a ba 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c3a~h1~c3a~c3a~h1 117.9400 35.1558 -12.4682 0.0000 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c3a~h1~c3a~c3a~h1 bb 1.0795 1.4170 1.0982 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c3a~h1~c3a~c3a~h1 ba 20.0033 24.2183 1.4170 1.0982 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c3a~c4~c3a~c3a~c4 120.0500 44.7148 -22.7352 0.0000 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c3a~c4~c3a~c3a~c4 bb 12.0676 1.4170 1.5010 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c3a~c4~c3a~c3a~c4 ba 31.0771 47.0579 1.4170 1.5010 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c3a~c3a~c3a~c3a~c3a 118.9000 61.0226 -34.9931 0.0000 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c3a~c3a~c3a~c3a~c3a bb 68.2856 1.4170 1.4170 # (ver=1.0, ref=1) angle_coeff @angle:c3a~c3a~c3a~c3a~c3a~c3a ba 28.8708 28.8708 1.4170 1.4170 # (ver=1.0, ref=1) } # end of angle_coeff commands # --------------- Dihedral Interactions: --------------------- # -- Rules for generating (4-body) "dihedral" interactions: -- # DihedralType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3] write_once("Data Dihedrals By Type") { @dihedral:h1~si4~si4~si4~h1~si4~si4~si4~h1~si4~si4~si4 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @dihedral:h1~si4~c4~h1~h1~si4~c4~h1~h1~si4~c4~h1 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c4~si4~c4~h1~c4~si4~c4~h1~c4~si4~c4~h1 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:h1~si4~si4~h1~h1~si4~si4~h1~h1~si4~si4~h1 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4~h1 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:h1~c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @dihedral:h1~c4~si4~h1~h1~c4~si4~h1~h1~c4~si4~h1 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c3a~c3a~si4~h1~c3a~c3a~si4~h1~c3a~c3a~si4~h1 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c4~c3prime~o2~c4~c4~c3prime~o2e~c4~c4~c3prime~o2~c4 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @atom:*~p*~bo2e~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @dihedral:c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1= @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @atom:*~p*~bn3m~an3m~dn3m~i* @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @atom:*~p*~bo1=~ao1=~do1=~i* @dihedral:X~n3~p4=~X~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~d*~i* @atom:*~p*~b*~a*~dn3~i* @atom:*~p*~b*~a*~dp4=~i* @atom:*~p*~b*~a*~d*~i* @dihedral:X~c3a~n2=~X~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~d*~i* @atom:*~p*~b*~a*~dc3a~i* @atom:*~p*~b*~a*~dn2=~i* @atom:*~p*~b*~a*~d*~i* @dihedral:X~o2~p4=~X~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~d*~i* @atom:*~p*~b*~a*~do2~i* @atom:*~p*~b*~a*~dp4=~i* @atom:*~p*~b*~a*~d*~i* @dihedral:X~si4~si4~X~si4~si4~si4~si4~si4~si4~si4~si4 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~si4~si4~X~si4~si4~si4~h1~si4~si4~si4~h1 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~si4~si4~X~si4~si4~si4~c4~si4~si4~si4~c4 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~si4~si4~X~h1~si4~si4~si4~h1~si4~si4~si4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~si4~si4~X~h1~si4~si4~h1~h1~si4~si4~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~si4~si4~X~h1~si4~si4~c4~h1~si4~si4~c4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~si4~si4~X~c4~si4~si4~si4~c4~si4~si4~si4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~si4~si4~X~c4~si4~si4~h1~c4~si4~si4~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~si4~si4~X~c4~si4~si4~c4~c4~si4~si4~c4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~c4~si4~X~h1~c4~si4~si4~h1~c4~si4~si4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~c4~si4~X~h1~c4~si4~o2z~h1~c4~si4~o2z @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bo2z~ao2z~d*~i* @dihedral:X~c4~si4~X~h1~c4~si4~h1~h1~c4~si4~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c4~si4~X~h1~c4~si4~c4~h1~c4~si4~c4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~c4~si4~X~c4~c4~si4~si4~c4~c4~si4~si4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~c4~si4~X~c4~c4~si4~o2z~c4~c4~si4~o2z @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bo2z~ao2z~d*~i* @dihedral:X~c4~si4~X~c4~c4~si4~h1~c4~c4~si4~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c4~si4~X~c4~c4~si4~c4~c4~c4~si4~c4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~o2~p4=~n2=~p4=~o2 @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bo2~ao2~d*~i* @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2= @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bn2=~an2=~d*~i* @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~h1~p4=~n2=~p4=~h1 @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c4~p4=~n2=~p4=~c4 @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c3a~p4=~n2=~p4=~c3a @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bc3a~ac3a~d*~i* @dihedral:X~n2=~p4=~X~h1~n2=~p4=~o2~h1~n2=~p4=~o2 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bo2~ao2~d*~i* @dihedral:X~n2=~p4=~X~h1~n2=~p4=~n2=~h1~n2=~p4=~n2= @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bn2=~an2=~d*~i* @dihedral:X~n2=~p4=~X~h1~n2=~p4=~h1~h1~n2=~p4=~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~n2=~p4=~X~h1~n2=~p4=~c4~h1~n2=~p4=~c4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~n2=~p4=~X~h1~n2=~p4=~c3a~h1~n2=~p4=~c3a @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bc3a~ac3a~d*~i* @dihedral:X~c4~p4=~X~h1~c4~p4=~n2=~h1~c4~p4=~n2= @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bn2=~an2=~d*~i* @dihedral:X~c4~p4=~X~h1~c4~p4=~h1~h1~c4~p4=~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c4~p4=~X~h1~c4~p4=~c4~h1~c4~p4=~c4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~c4~n2=~X~h1~c4~n2=~h1~h1~c4~n2=~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c4~n2=~X~c4~c4~n2=~h1~c4~c4~n2=~h1 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~o2~c3a~c3a~p4=~o2 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bo2~ao2~d*~i* @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2= @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bn2=~an2=~d*~i* @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~c3a~c3a~c3a~p4=~c3a @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bc3a~ac3a~d*~i* @dihedral:X~o2z~si4~X~si4~o2z~si4~o2z~si4~o2z~si4~o2z @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~do2z~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bo2z~ao2z~d*~i* @dihedral:X~o2z~si4~X~si4~o2z~si4~h1~si4~o2z~si4~h1 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~do2z~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~o2z~si4~X~si4~o2z~si4~c4~si4~o2z~si4~c4 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~do2z~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~o2z~si4~X~si4~o2z~si4~c3a~si4~o2z~si4~c3a @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bo2z~ao2z~do2z~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc3a~ac3a~d*~i* @dihedral:X~c4~c4~X~si4~c4~c4~si4~si4~c4~c4~si4 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~c4~c4~X~si4~c4~c4~o2n~si4~c4~c4~o2n @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~d*~i* @dihedral:X~c4~c4~X~si4~c4~c4~o2h~si4~c4~c4~o2 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~d*~i* @dihedral:X~c4~c4~X~si4~c4~c4~o2e~si4~c4~c4~o2 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~d*~i* @dihedral:X~c4~c4~X~si4~c4~c4~n2z~si4~c4~c4~n2z @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2z~an2z~d*~i* @dihedral:X~c4~c4~X~si4~c4~c4~n2=~si4~c4~c4~n2= @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~d*~i* @dihedral:X~c4~c4~X~si4~c4~c4~h1~si4~c4~c4~h1 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c4~c4~X~si4~c4~c4~c4~si4~c4~c4~c4 @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~c4~c4~X~si4~c4~c4~c3a~si4~c4~c4~c3a @atom:*~p*~bsi4~asi4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc3a~ac3a~d*~i* @dihedral:X~c4~c4~X~o2n~c4~c4~si4~o2n~c4~c4~si4 @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~c4~c4~X~o2n~c4~c4~o2n~o2n~c4~c4~o2n @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~d*~i* @dihedral:X~c4~c4~X~o2n~c4~c4~o2h~o2n~c4~c4~o2 @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~d*~i* @dihedral:X~c4~c4~X~o2n~c4~c4~o2e~o2n~c4~c4~o2 @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~d*~i* @dihedral:X~c4~c4~X~o2n~c4~c4~n2z~o2n~c4~c4~n2z @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2z~an2z~d*~i* @dihedral:X~c4~c4~X~o2n~c4~c4~n2=~o2n~c4~c4~n2= @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~d*~i* @dihedral:X~c4~c4~X~o2n~c4~c4~h1~o2n~c4~c4~h1 @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c4~c4~X~o2n~c4~c4~c4~o2n~c4~c4~c4 @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~c4~c4~X~o2n~c4~c4~c3a~o2n~c4~c4~c3a @atom:*~p*~bo2n~ao2n~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc3a~ac3a~d*~i* @dihedral:X~c4~c4~X~o2h~c4~c4~si4~o2~c4~c4~si4 @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~c4~c4~X~o2h~c4~c4~o2n~o2~c4~c4~o2n @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~d*~i* @dihedral:X~c4~c4~X~o2h~c4~c4~o2h~o2~c4~c4~o2 @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~d*~i* @dihedral:X~c4~c4~X~o2h~c4~c4~o2e~o2~c4~c4~o2 @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~d*~i* @dihedral:X~c4~c4~X~o2h~c4~c4~n2z~o2~c4~c4~n2z @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2z~an2z~d*~i* @dihedral:X~c4~c4~X~o2h~c4~c4~n2=~o2~c4~c4~n2= @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~d*~i* @dihedral:X~c4~c4~X~o2h~c4~c4~h1~o2~c4~c4~h1 @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c4~c4~X~o2h~c4~c4~c4~o2~c4~c4~c4 @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~c4~c4~X~o2h~c4~c4~c3a~o2~c4~c4~c3a @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc3a~ac3a~d*~i* @dihedral:X~c4~c4~X~o2e~c4~c4~si4~o2~c4~c4~si4 @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~c4~c4~X~o2e~c4~c4~o2n~o2~c4~c4~o2n @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~d*~i* @dihedral:X~c4~c4~X~o2e~c4~c4~o2h~o2~c4~c4~o2 @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~d*~i* @dihedral:X~c4~c4~X~o2e~c4~c4~o2e~o2~c4~c4~o2 @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~d*~i* @dihedral:X~c4~c4~X~o2e~c4~c4~n2z~o2~c4~c4~n2z @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2z~an2z~d*~i* @dihedral:X~c4~c4~X~o2e~c4~c4~n2=~o2~c4~c4~n2= @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~d*~i* @dihedral:X~c4~c4~X~o2e~c4~c4~h1~o2~c4~c4~h1 @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c4~c4~X~o2e~c4~c4~c4~o2~c4~c4~c4 @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~c4~c4~X~o2e~c4~c4~c3a~o2~c4~c4~c3a @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc3a~ac3a~d*~i* @dihedral:X~c4~c4~X~n2z~c4~c4~si4~n2z~c4~c4~si4 @atom:*~p*~bn2z~an2z~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~c4~c4~X~n2z~c4~c4~o2n~n2z~c4~c4~o2n @atom:*~p*~bn2z~an2z~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~d*~i* @dihedral:X~c4~c4~X~n2z~c4~c4~o2h~n2z~c4~c4~o2 @atom:*~p*~bn2z~an2z~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~d*~i* @dihedral:X~c4~c4~X~n2z~c4~c4~o2e~n2z~c4~c4~o2 @atom:*~p*~bn2z~an2z~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~d*~i* @dihedral:X~c4~c4~X~n2z~c4~c4~n2z~n2z~c4~c4~n2z @atom:*~p*~bn2z~an2z~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2z~an2z~d*~i* @dihedral:X~c4~c4~X~n2z~c4~c4~n2=~n2z~c4~c4~n2= @atom:*~p*~bn2z~an2z~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~d*~i* @dihedral:X~c4~c4~X~n2z~c4~c4~h1~n2z~c4~c4~h1 @atom:*~p*~bn2z~an2z~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c4~c4~X~n2z~c4~c4~c4~n2z~c4~c4~c4 @atom:*~p*~bn2z~an2z~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~c4~c4~X~n2z~c4~c4~c3a~n2z~c4~c4~c3a @atom:*~p*~bn2z~an2z~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc3a~ac3a~d*~i* @dihedral:X~c4~c4~X~n2=~c4~c4~si4~n2=~c4~c4~si4 @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~c4~c4~X~n2=~c4~c4~o2n~n2=~c4~c4~o2n @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~d*~i* @dihedral:X~c4~c4~X~n2=~c4~c4~o2h~n2=~c4~c4~o2 @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~d*~i* @dihedral:X~c4~c4~X~n2=~c4~c4~o2e~n2=~c4~c4~o2 @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~d*~i* @dihedral:X~c4~c4~X~n2=~c4~c4~n2z~n2=~c4~c4~n2z @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2z~an2z~d*~i* @dihedral:X~c4~c4~X~n2=~c4~c4~n2=~n2=~c4~c4~n2= @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~d*~i* @dihedral:X~c4~c4~X~n2=~c4~c4~h1~n2=~c4~c4~h1 @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c4~c4~X~n2=~c4~c4~c4~n2=~c4~c4~c4 @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~c4~c4~X~n2=~c4~c4~c3a~n2=~c4~c4~c3a @atom:*~p*~bn2=~an2=~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc3a~ac3a~d*~i* @dihedral:X~c4~c4~X~h1~c4~c4~si4~h1~c4~c4~si4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~c4~c4~X~h1~c4~c4~o2n~h1~c4~c4~o2n @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~d*~i* @dihedral:X~c4~c4~X~h1~c4~c4~o2h~h1~c4~c4~o2 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~d*~i* @dihedral:X~c4~c4~X~h1~c4~c4~o2e~h1~c4~c4~o2 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~d*~i* @dihedral:X~c4~c4~X~h1~c4~c4~n2z~h1~c4~c4~n2z @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2z~an2z~d*~i* @dihedral:X~c4~c4~X~h1~c4~c4~n2=~h1~c4~c4~n2= @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~d*~i* @dihedral:X~c4~c4~X~h1~c4~c4~h1~h1~c4~c4~h1 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c4~c4~X~h1~c4~c4~c4~h1~c4~c4~c4 @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~c4~c4~X~h1~c4~c4~c3a~h1~c4~c4~c3a @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bc4~ac4~dc4~i* 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@atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c4~c4~X~c4~c4~c4~c4~c4~c4~c4~c4 @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~c4~c4~X~c4~c4~c4~c3a~c4~c4~c4~c3a @atom:*~p*~bc4~ac4~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc3a~ac3a~d*~i* @dihedral:X~c4~c4~X~c3a~c4~c4~si4~c3a~c4~c4~si4 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~c4~c4~X~c3a~c4~c4~o2n~c3a~c4~c4~o2n @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~d*~i* @dihedral:X~c4~c4~X~c3a~c4~c4~o2h~c3a~c4~c4~o2 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~d*~i* @dihedral:X~c4~c4~X~c3a~c4~c4~o2e~c3a~c4~c4~o2 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* 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@atom:*~p*~bn3m~an3m~d*~i* @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n2=~p4=~c3a~c3a~n2= @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn2=~an2=~d*~i* @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~h1~p4=~c3a~c3a~h1 @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c4~p4=~c3a~c3a~c4 @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c3prime~p4=~c3a~c3a~c3prime @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c3a~p4=~c3a~c3a~c3a @atom:*~p*~bp4=~ap4=~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~d*~i* @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~si4~o2~c3a~c3a~si4 @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~p4=~o2~c3a~c3a~p4= @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~d*~i* @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2h~o2~c3a~c3a~o2 @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2h~ao2~d*~i* @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2e~o2~c3a~c3a~o2 @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2e~ao2~d*~i* @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2~o2~c3a~c3a~o2 @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2~ao2~d*~i* @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n3o~o2~c3a~c3a~n3o @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn3o~an3o~d*~i* @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n3m~o2~c3a~c3a~n3m @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn3m~an3m~d*~i* @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n2=~o2~c3a~c3a~n2= @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn2=~an2=~d*~i* @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~h1~o2~c3a~c3a~h1 @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c4~o2~c3a~c3a~c4 @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c3prime~o2~c3a~c3a~c3prime @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c3a~o2~c3a~c3a~c3a @atom:*~p*~bo2h~ao2~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~d*~i* @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~si4~o2~c3a~c3a~si4 @atom:*~p*~bo2e~ao2~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* 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@atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~p4=~c3prime~c3a~c3a~p4= @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~d*~i* @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2h~c3prime~c3a~c3a~o2 @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2h~ao2~d*~i* @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2e~c3prime~c3a~c3a~o2 @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2e~ao2~d*~i* @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2~c3prime~c3a~c3a~o2 @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2~ao2~d*~i* @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n3o~c3prime~c3a~c3a~n3o @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn3o~an3o~d*~i* @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n3m~c3prime~c3a~c3a~n3m @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn3m~an3m~d*~i* @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n2=~c3prime~c3a~c3a~n2= @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn2=~an2=~d*~i* @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1 @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c4~c3prime~c3a~c3a~c4 @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c3prime~c3prime~c3a~c3a~c3prime @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c3a~c3prime~c3a~c3a~c3a @atom:*~p*~bc3prime~ac3prime~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~d*~i* @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bsi4~asi4~d*~i* @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~d*~i* @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2h~c3a~c3a~c3a~o2 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2h~ao2~d*~i* @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2e~c3a~c3a~c3a~o2 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2e~ao2~d*~i* @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2~ao2~d*~i* @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn3o~an3o~d*~i* @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn3m~an3m~d*~i* @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n2=~c3a~c3a~c3a~n2= @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn2=~an2=~d*~i* @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bh1~ah1~d*~i* @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc4~ac4~d*~i* @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3prime~ac3prime~d*~i* @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a @atom:*~p*~bc3a~ac3a~d*~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~d*~i* @dihedral:X~si4~c3a~c3a~o2z~si4~c3a~c3a~o2z~si4~c3a~c3a @atom:*~p*~bo2z~ao2z~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @dihedral:X~si4~c3a~c3a~h1~si4~c3a~c3a~h1~si4~c3a~c3a @atom:*~p*~bh1~ah1~d*~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @dihedral:c3prime~n3m~c3prime~o1~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~dc3prime~i* @atom:*~p*~b*~a*~dn3m~i* @atom:*~p*~b*~a*~dc3prime~i* @atom:*~p*~b*~a*~do1~i* @dihedral:c4~c4~n3o~o1=~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~dc4~i* @atom:*~p*~b*~a*~dc4~i* @atom:*~p*~b*~a*~dn3o~i* @atom:*~p*~b*~a*~do1=~i* @dihedral:h1~o2~p4=~o2~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~dh1~i* @atom:*~p*~b*~a*~do2~i* @atom:*~p*~b*~a*~dp4=~i* @atom:*~p*~b*~a*~do2~i* @dihedral:h1~o2~p4=~n2=~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~dh1~i* @atom:*~p*~b*~a*~do2~i* @atom:*~p*~b*~a*~dp4=~i* @atom:*~p*~b*~a*~dn2=~i* @dihedral:h1~o2~p4=~h1~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~dh1~i* @atom:*~p*~b*~a*~do2~i* @atom:*~p*~b*~a*~dp4=~i* @atom:*~p*~b*~a*~dh1~i* @dihedral:h1~n3~p4=~o2~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~dh1~i* @atom:*~p*~b*~a*~dn3~i* @atom:*~p*~b*~a*~dp4=~i* @atom:*~p*~b*~a*~do2~i* @dihedral:h1~n3~p4=~n2=~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~dh1~i* @atom:*~p*~b*~a*~dn3~i* @atom:*~p*~b*~a*~dp4=~i* @atom:*~p*~b*~a*~dn2=~i* @dihedral:h1~n3~p4=~h1~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~dh1~i* @atom:*~p*~b*~a*~dn3~i* @atom:*~p*~b*~a*~dp4=~i* @atom:*~p*~b*~a*~dh1~i* @dihedral:h1~o2z~si4~o2z~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~dh1~i* @atom:*~p*~b*~a*~do2z~i* @atom:*~p*~b*~a*~dsi4~i* @atom:*~p*~b*~a*~do2z~i* @dihedral:h1~o2z~si4~h1~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~dh1~i* @atom:*~p*~b*~a*~do2z~i* @atom:*~p*~b*~a*~dsi4~i* @atom:*~p*~b*~a*~dh1~i* @dihedral:c4~si4~o2z~h1~X~X~X~X~X~X~X~X @atom:*~p*~b*~a*~dc4~i* @atom:*~p*~b*~a*~dsi4~i* @atom:*~p*~b*~a*~do2z~i* @atom:*~p*~b*~a*~dh1~i* @dihedral:c4~c4~si4~si4~c4~c4~si4~si4~c4~c4~si4~si4 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @dihedral:h1~c3a~c3a~si4~h1~c3a~c3a~si4~h1~c3a~c3a~si4 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bsi4~asi4~dsi4~i* @dihedral:c3a~c3a~c3a~si4~c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bsi4~asi4~dsi4~i* @dihedral:h1~c4~c4~n2z~h1~c4~c4~n2z~h1~c4~c4~n2z @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2z~an2z~dn2z~i* @dihedral:c4~c4~n2z~n2t~c4~c4~n2z~n2t~c4~c4~n2z~n2t @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2z~an2z~dn2z~i* @atom:*~p*~bn2t~an2t~dn2t~i* @dihedral:h1~c4~n2z~n2t~h1~c4~n2z~n2t~h1~c4~n2z~n2t @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2z~an2z~dn2z~i* @atom:*~p*~bn2t~an2t~dn2t~i* @dihedral:c4~n2z~n2t~n1t~c4~n2z~n2t~n1t~c4~n2z~n2t~n1t @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2z~an2z~dn2z~i* @atom:*~p*~bn2t~an2t~dn2t~i* @atom:*~p*~bn1t~an1t~dn1t~i* @dihedral:h1~n2z~n2t~n1t~h1~n2z~n2t~n1t~h1~n2z~n2t~n1t @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bn2z~an2z~dn2z~i* @atom:*~p*~bn2t~an2t~dn2t~i* @atom:*~p*~bn1t~an1t~dn1t~i* @dihedral:h1~c3a~c3a~n3m~h1~c3a~c3a~n3m~h1~c3a~c3a~n3m @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn3m~an3m~dn3m~i* @dihedral:h1~c4~c3prime~o2~h1~c4~c3prime~o2e~h1~c4~c3prime~o2 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @atom:*~p*~bo2e~ao2~do2~i* @dihedral:h1~c4~c3prime~o1=~h1~c4~c3prime~o1=~h1~c4~c3prime~o1= @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @atom:*~p*~bo1=~ao1=~do1=~i* @dihedral:c4~o2~c3prime~o1=~c4~o2e~c3prime~o1=~c4~o2~c3prime~o1= @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~do2~i* @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @atom:*~p*~bo1=~ao1=~do1=~i* @dihedral:c4~o2~c3prime~c4~c4~o2e~c3prime~c4~c4~o2~c3prime~c4 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~do2~i* @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @atom:*~p*~bc4~ac4~dc4~i* @dihedral:c3a~n3m~c3prime~o1=~c3a~n3m~c3prime~o1=~c3a~n3m~c3prime~o1= @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn3m~an3m~dn3m~i* @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @atom:*~p*~bo1=~ao1=~do1=~i* @dihedral:c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn3m~an3m~dn3m~i* @dihedral:c3a~c3a~c3prime~o1=~c3a~c3a~c3prime~o1=~c3a~c3a~c3prime~o1= @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @atom:*~p*~bo1=~ao1=~do1=~i* @dihedral:c3prime~o2~c4~h1~c3prime~o2e~c4~h1~c3prime~o2~c4~h1 @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @atom:*~p*~bo2e~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c3prime~o2~c4~c4~c3prime~o2e~c4~c4~c3prime~o2~c4~c4 @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @atom:*~p*~bo2e~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @dihedral:c3a~c3a~n3m~c3prime~c3a~c3a~n3m~c3prime~c3a~c3a~n3m~c3prime @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn3m~an3m~dn3m~i* @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @dihedral:c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1 @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3prime~ac3prime~dc3prime~i* @dihedral:c4~o2~n3o~o1=~c4~o2n~n3o~o1=~c4~o2n~n3o~o1= @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~do2~i* @atom:*~p*~bn3o~an3o~dn3o~i* @atom:*~p*~bo1=~ao1=~do1=~i* @dihedral:c4~c4~o2~n3o~c4~c4~o2n~n3o~c4~c4~o2n~n3o @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~do2~i* @atom:*~p*~bn3o~an3o~dn3o~i* @dihedral:h1~c4~n3o~o1=~h1~c4~n3o~o1=~h1~c4~n3o~o1= @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn3o~an3o~dn3o~i* @atom:*~p*~bo1=~ao1=~do1=~i* @dihedral:c3a~c3a~n3o~o1=~c3a~c3a~n3o~o1=~c3a~c3a~n3o~o1= @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn3o~an3o~dn3o~i* @atom:*~p*~bo1=~ao1=~do1=~i* @dihedral:h1~c3a~c3a~n3o~h1~c3a~c3a~n3o~h1~c3a~c3a~n3o @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn3o~an3o~dn3o~i* @dihedral:c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bn3o~an3o~dn3o~i* @dihedral:n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4= @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @dihedral:h1~p4=~n2=~p4=~h1~p4=~n2=~p4=~h1~p4=~n2=~p4= @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @dihedral:h1~n2=~p4=~o2~h1~n2=~p4=~o2~h1~n2=~p4=~o2 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bo2~ao2~do2~i* @dihedral:h1~n2=~p4=~h1~h1~n2=~p4=~h1~h1~n2=~p4=~h1 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c4~p4=~n2=~h1~c4~p4=~n2=~h1~c4~p4=~n2=~h1 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c3a~p4=~n2=~h1~c3a~p4=~n2=~h1~c3a~p4=~n2=~h1 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:h1~c4~p4=~n2=~h1~c4~p4=~n2=~h1~c4~p4=~n2= @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bn2=~an2=~dn2=~i* @dihedral:h1~c4~p4=~h1~h1~c4~p4=~h1~h1~c4~p4=~h1 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c4~p4=~c4~h1~c4~p4=~c4~h1~c4~p4=~c4~h1 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:h1~c4~n2=~h1~h1~c4~n2=~h1~h1~c4~n2=~h1 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c4~c4~n2=~h1~c4~c4~n2=~h1~c4~c4~n2=~h1 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~dn2=~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:h1~c4~c4~n2=~h1~c4~c4~n2=~h1~c4~c4~n2= @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~dn2=~i* @dihedral:c4~c4~c4~n2=~c4~c4~c4~n2=~c4~c4~c4~n2= @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bn2=~an2=~dn2=~i* @dihedral:c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2= @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bn2=~an2=~dn2=~i* @dihedral:c3a~c3a~p4=~h1~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:h1~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1~c3a~c3a~p4= @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @dihedral:c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bp4=~ap4=~dp4=~i* @dihedral:h1~c4~o2~h1~h1~c4~o2h~h1~h1~c4~o2~h1 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~do2~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c4~o2~c4~h1~c4~o2h~c4~h1~c4~o2~c4~h1 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c4~o2~c4~h1~c4~o2e~c4~h1~c4~o2~c4~h1 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c3a~o2~c4~h1~c3a~o2h~c4~h1~c3a~o2~c4~h1 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2h~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c3a~o2~c4~h1~c3a~o2e~c4~h1~c3a~o2~c4~h1 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2e~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c4~c4~o2~h1~c4~c4~o2h~h1~c4~c4~o2~h1 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~do2~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c4~c4~o2~c4~c4~c4~o2h~c4~c4~c4~o2~c4 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @dihedral:c4~c4~o2~c4~c4~c4~o2e~c4~c4~c4~o2~c4 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2n~o2n~c4~c4~o2n @atom:*~p*~bo2n~ao2n~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~do2~i* @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2h~o2n~c4~c4~o2 @atom:*~p*~bo2n~ao2n~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~do2~i* @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2e~o2n~c4~c4~o2 @atom:*~p*~bo2n~ao2n~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~do2~i* @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2n~o2~c4~c4~o2n @atom:*~p*~bo2h~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~do2~i* @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2h~o2~c4~c4~o2 @atom:*~p*~bo2h~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~do2~i* @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2e~o2~c4~c4~o2 @atom:*~p*~bo2h~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~do2~i* @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2n~o2~c4~c4~o2n @atom:*~p*~bo2e~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~do2~i* @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2h~o2~c4~c4~o2 @atom:*~p*~bo2e~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~do2~i* @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2e~o2~c4~c4~o2 @atom:*~p*~bo2e~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~do2~i* @dihedral:h1~c4~c4~o2~h1~c4~c4~o2n~h1~c4~c4~o2n @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~do2~i* @dihedral:h1~c4~c4~o2~h1~c4~c4~o2h~h1~c4~c4~o2 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~do2~i* @dihedral:h1~c4~c4~o2~h1~c4~c4~o2e~h1~c4~c4~o2 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~do2~i* @dihedral:c4~c4~c4~o2~c4~c4~c4~o2n~c4~c4~c4~o2n @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2n~ao2n~do2~i* @dihedral:c4~c4~c4~o2~c4~c4~c4~o2h~c4~c4~c4~o2 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2h~ao2~do2~i* @dihedral:c4~c4~c4~o2~c4~c4~c4~o2e~c4~c4~c4~o2 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bo2e~ao2~do2~i* @dihedral:c3a~c3a~o2~c4~c3a~c3a~o2h~c4~c3a~c3a~o2~c4 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2h~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @dihedral:c3a~c3a~o2~c4~c3a~c3a~o2e~c4~c3a~c3a~o2~c4 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2e~ao2~do2~i* @atom:*~p*~bc4~ac4~dc4~i* @dihedral:o2z~si4~o2z~si4~o2z~si4~o2z~si4~o2z~si4~o2z~si4 @atom:*~p*~bo2z~ao2z~do2z~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bo2z~ao2z~do2z~i* @atom:*~p*~bsi4~asi4~dsi4~i* @dihedral:h1~si4~o2z~si4~h1~si4~o2z~si4~h1~si4~o2z~si4 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bo2z~ao2z~do2z~i* @atom:*~p*~bsi4~asi4~dsi4~i* @dihedral:c4~si4~o2z~si4~c4~si4~o2z~si4~c4~si4~o2z~si4 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bsi4~asi4~dsi4~i* @atom:*~p*~bo2z~ao2z~do2z~i* @atom:*~p*~bsi4~asi4~dsi4~i* @dihedral:h1~c4~c4~h1~h1~c4~c4~h1~h1~c4~c4~h1 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c4~c4~c4~h1~c4~c4~c4~h1~c4~c4~c4~h1 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c4~c4~c4~c4~c4~c4~c4~c4~c4~c4~c4~c4 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @dihedral:c3a~c4~c4~h1~c3a~c4~c4~h1~c3a~c4~c4~h1 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c3a~c3a~c4~c4~c3a~c3a~c4~c4~c3a~c3a~c4~c4 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc4~ac4~dc4~i* @dihedral:c3a~c3a~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4~c3a @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @dihedral:c3a~c3a~o2~h1~c3a~c3a~o2h~h1~c3a~c3a~o2~h1 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2h~ao2~do2~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2h~h1~c3a~c3a~o2 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2h~ao2~do2~i* @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2e~h1~c3a~c3a~o2 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2e~ao2~do2~i* @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2~h1~c3a~c3a~o2 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2~ao2~do2~i* @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2h~c3a~c3a~c3a~o2 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2h~ao2~do2~i* @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2e~c3a~c3a~c3a~o2 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2e~ao2~do2~i* @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bo2~ao2~do2~i* @dihedral:c3a~c3a~c4~h1~c3a~c3a~c4~h1~c3a~c3a~c4~h1 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:h1~c3a~c3a~h1~h1~c3a~c3a~h1~h1~c3a~c3a~h1 @atom:*~p*~bh1~ah1~dh1~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c4~c3a~c3a~h1~c4~c3a~c3a~h1~c4~c3a~c3a~h1 @atom:*~p*~bc4~ac4~dc4~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c3a~c3a~c3a~h1~c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bh1~ah1~dh1~i* @dihedral:c3a~c3a~c3a~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc4~ac4~dc4~i* @dihedral:c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* @atom:*~p*~bc3a~ac3a~dc3a~i* } # end of "Data Dihedrals By Type" section # ------- Dihedral Force Field Parameters: ------- # For an explanation of these parameters, visit: # http://lammps.sandia.gov/doc/dihedral_class2.html # Syntax: # dihedral_coeff DihedralTypeName DihedralStyle parameters... write_once("In Settings") { dihedral_coeff @dihedral:h1~si4~si4~si4~h1~si4~si4~si4~h1~si4~si4~si4 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~si4~si4~h1~si4~si4~si4~h1~si4~si4~si4 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~si4~si4~h1~si4~si4~si4~h1~si4~si4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~si4~si4~h1~si4~si4~si4~h1~si4~si4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 114.2676 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~si4~si4~h1~si4~si4~si4~h1~si4~si4~si4 aat -12.2900 112.0893 114.2676 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~si4~si4~h1~si4~si4~si4~h1~si4~si4~si4 bb13 0.0 1.4783 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~c4~h1~h1~si4~c4~h1~h1~si4~c4~h1 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~c4~h1~h1~si4~c4~h1~h1~si4~c4~h1 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~c4~h1~h1~si4~c4~h1~h1~si4~c4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.1010 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~c4~h1~h1~si4~c4~h1~h1~si4~c4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0977 112.0355 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~c4~h1~h1~si4~c4~h1~h1~si4~c4~h1 aat -12.9341 112.0977 112.0355 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~c4~h1~h1~si4~c4~h1~h1~si4~c4~h1 bb13 0.0 1.4783 1.1010 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~si4~c4~h1~c4~si4~c4~h1~c4~si4~c4~h1 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~si4~c4~h1~c4~si4~c4~h1~c4~si4~c4~h1 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~si4~c4~h1~c4~si4~c4~h1~c4~si4~c4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.1010 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~si4~c4~h1~c4~si4~c4~h1~c4~si4~c4~h1 at 0.4272 0.0000 0.0000 0.3382 0.0000 0.0000 113.1855 112.0355 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~si4~c4~h1~c4~si4~c4~h1~c4~si4~c4~h1 aat -17.5802 113.1855 112.0355 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~si4~c4~h1~c4~si4~c4~h1~c4~si4~c4~h1 bb13 0.0 1.8995 1.1010 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~si4~h1~h1~si4~si4~h1~h1~si4~si4~h1 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~si4~h1~h1~si4~si4~h1~h1~si4~si4~h1 mbt 0.0000 0.0000 -0.6302 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~si4~h1~h1~si4~si4~h1~h1~si4~si4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~si4~h1~h1~si4~si4~h1~h1~si4~si4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 112.0893 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~si4~h1~h1~si4~si4~h1~h1~si4~si4~h1 aat -10.8232 112.0893 112.0893 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~si4~si4~h1~h1~si4~si4~h1~h1~si4~si4~h1 bb13 0.0 1.4783 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4~h1 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4~h1 mbt 0.0000 0.0000 -0.6941 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 112.0893 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4~h1 aat -16.9141 113.0000 112.0893 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4~h1 bb13 0.0 1.8995 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4 mbt 0.0000 0.0000 -0.1909 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4 aat -13.3679 112.0355 113.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c4~si4~si4~h1~c4~si4~si4~h1~c4~si4~si4 bb13 0.0 1.1010 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c4~si4~h1~h1~c4~si4~h1~h1~c4~si4~h1 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c4~si4~h1~h1~c4~si4~h1~h1~c4~si4~h1 mbt 0.0000 0.0000 -0.5906 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c4~si4~h1~h1~c4~si4~h1~h1~c4~si4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c4~si4~h1~h1~c4~si4~h1~h1~c4~si4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 112.0977 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c4~si4~h1~h1~c4~si4~h1~h1~c4~si4~h1 aat 0.0 112.0355 112.0977 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c4~si4~h1~h1~c4~si4~h1~h1~c4~si4~h1 bb13 0.0 1.1010 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c3a~c3a~si4~h1~c3a~c3a~si4~h1~c3a~c3a~si4~h1 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c3a~c3a~si4~h1~c3a~c3a~si4~h1~c3a~c3a~si4~h1 mbt 0.0000 0.0000 -0.3146 1.8634 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c3a~c3a~si4~h1~c3a~c3a~si4~h1~c3a~c3a~si4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c3a~c3a~si4~h1~c3a~c3a~si4~h1~c3a~c3a~si4~h1 at 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932 120.0000 109.5932 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c3a~c3a~si4~h1~c3a~c3a~si4~h1~c3a~c3a~si4~h1 aat 0.0 120.0000 109.5932 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c3a~c3a~si4~h1~c3a~c3a~si4~h1~c3a~c3a~si4~h1 bb13 0.0 1.4170 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~c3prime~o2~c4~c4~c3prime~o2e~c4~c4~c3prime~o2~c4 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~c3prime~o2~c4~c4~c3prime~o2e~c4~c4~c3prime~o2~c4 mbt 1.3445 3.5515 -4.9202 1.3750 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~c3prime~o2~c4~c4~c3prime~o2e~c4~c4~c3prime~o2~c4 ebt 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 1.5140 1.4200 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~c3prime~o2~c4~c4~c3prime~o2e~c4~c4~c3prime~o2~c4 at 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 100.3182 109.0000 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~c3prime~o2~c4~c4~c3prime~o2e~c4~c4~c3prime~o2~c4 aat -12.2070 100.3182 109.0000 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~c3prime~o2~c4~c4~c3prime~o2e~c4~c4~c3prime~o2~c4 bb13 0.0 1.5140 1.4200 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1= 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1= mbt -0.1118 -1.1990 0.6784 1.3850 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1= ebt 0.1726 -0.4823 0.2666 -0.7019 0.8305 -0.6874 1.3850 1.2160 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1= at -0.3188 -0.0548 -0.3038 -0.2851 2.3997 -1.5747 121.9556 121.5420 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1= aat -3.3556 121.9556 121.5420 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1=~c3prime~n3m~c3prime~o1= bb13 0.0 1.3850 1.2160 # (ver=1.0, ref=7) dihedral_coeff @dihedral:X~n3~p4=~X~X~X~X~X~X~X~X~X 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n3~p4=~X~X~X~X~X~X~X~X~X mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n3~p4=~X~X~X~X~X~X~X~X~X ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n3~p4=~X~X~X~X~X~X~X~X~X at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n3~p4=~X~X~X~X~X~X~X~X~X aat 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n3~p4=~X~X~X~X~X~X~X~X~X bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~n2=~X~X~X~X~X~X~X~X~X 0.0000 0.0 1.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~n2=~X~X~X~X~X~X~X~X~X mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~n2=~X~X~X~X~X~X~X~X~X ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~n2=~X~X~X~X~X~X~X~X~X at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~n2=~X~X~X~X~X~X~X~X~X aat 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~n2=~X~X~X~X~X~X~X~X~X bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~o2~p4=~X~X~X~X~X~X~X~X~X 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~o2~p4=~X~X~X~X~X~X~X~X~X mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~o2~p4=~X~X~X~X~X~X~X~X~X ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~o2~p4=~X~X~X~X~X~X~X~X~X at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~o2~p4=~X~X~X~X~X~X~X~X~X aat 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~o2~p4=~X~X~X~X~X~X~X~X~X bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~si4~si4~si4~si4~si4 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~si4~si4~si4~si4~si4 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~si4~si4~si4~si4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~si4~si4~si4~si4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 114.2676 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~si4~si4~si4~si4~si4 aat 0.0 114.2676 114.2676 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~si4~si4~si4~si4~si4 bb13 0.0 2.3384 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~h1~si4~si4~si4~h1 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~h1~si4~si4~si4~h1 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~h1~si4~si4~si4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~h1~si4~si4~si4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 112.0893 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~h1~si4~si4~si4~h1 aat 0.0 114.2676 112.0893 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~h1~si4~si4~si4~h1 bb13 0.0 2.3384 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~c4~si4~si4~si4~c4 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~c4~si4~si4~si4~c4 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~c4~si4~si4~si4~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~c4~si4~si4~si4~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 113.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~c4~si4~si4~si4~c4 aat 0.0 114.2676 113.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~si4~si4~si4~c4~si4~si4~si4~c4 bb13 0.0 2.3384 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~si4~h1~si4~si4~si4 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~si4~h1~si4~si4~si4 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~si4~h1~si4~si4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~si4~h1~si4~si4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 114.2676 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~si4~h1~si4~si4~si4 aat 0.0 112.0893 114.2676 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~si4~h1~si4~si4~si4 bb13 0.0 1.4783 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~h1~h1~si4~si4~h1 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~h1~h1~si4~si4~h1 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~h1~h1~si4~si4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~h1~h1~si4~si4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 112.0893 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~h1~h1~si4~si4~h1 aat 0.0 112.0893 112.0893 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~h1~h1~si4~si4~h1 bb13 0.0 1.4783 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~c4~h1~si4~si4~c4 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~c4~h1~si4~si4~c4 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~c4~h1~si4~si4~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~c4~h1~si4~si4~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 113.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~c4~h1~si4~si4~c4 aat 0.0 112.0893 113.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~h1~si4~si4~c4~h1~si4~si4~c4 bb13 0.0 1.4783 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~si4~c4~si4~si4~si4 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~si4~c4~si4~si4~si4 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~si4~c4~si4~si4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~si4~c4~si4~si4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 114.2676 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~si4~c4~si4~si4~si4 aat 0.0 113.0000 114.2676 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~si4~c4~si4~si4~si4 bb13 0.0 1.8995 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~h1~c4~si4~si4~h1 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~h1~c4~si4~si4~h1 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~h1~c4~si4~si4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~h1~c4~si4~si4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 112.0893 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~h1~c4~si4~si4~h1 aat 0.0 113.0000 112.0893 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~h1~c4~si4~si4~h1 bb13 0.0 1.8995 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~c4~c4~si4~si4~c4 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~c4~c4~si4~si4~c4 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~c4~c4~si4~si4~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~c4~c4~si4~si4~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 113.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~c4~c4~si4~si4~c4 aat 0.0 113.0000 113.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~si4~X~c4~si4~si4~c4~c4~si4~si4~c4 bb13 0.0 1.8995 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~si4~h1~c4~si4~si4 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~si4~h1~c4~si4~si4 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~si4~h1~c4~si4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~si4~h1~c4~si4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~si4~h1~c4~si4~si4 aat 0.0 112.0355 113.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~si4~h1~c4~si4~si4 bb13 0.0 1.1010 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~o2z~h1~c4~si4~o2z 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~o2z~h1~c4~si4~o2z mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~o2z~h1~c4~si4~o2z ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.6400 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~o2z~h1~c4~si4~o2z at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 114.9060 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~o2z~h1~c4~si4~o2z aat 0.0 112.0355 114.9060 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~o2z~h1~c4~si4~o2z bb13 0.0 1.1010 1.6400 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~h1~h1~c4~si4~h1 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~h1~h1~c4~si4~h1 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~h1~h1~c4~si4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~h1~h1~c4~si4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 112.0977 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~h1~h1~c4~si4~h1 aat 0.0 112.0355 112.0977 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~h1~h1~c4~si4~h1 bb13 0.0 1.1010 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~c4~h1~c4~si4~c4 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~c4~h1~c4~si4~c4 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~c4~h1~c4~si4~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~c4~h1~c4~si4~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.1855 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~c4~h1~c4~si4~c4 aat 0.0 112.0355 113.1855 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~h1~c4~si4~c4~h1~c4~si4~c4 bb13 0.0 1.1010 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~si4~c4~c4~si4~si4 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~si4~c4~c4~si4~si4 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~si4~c4~c4~si4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~si4~c4~c4~si4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~si4~c4~c4~si4~si4 aat 0.0 112.6700 113.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~si4~c4~c4~si4~si4 bb13 0.0 1.5300 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~o2z~c4~c4~si4~o2z 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~o2z~c4~c4~si4~o2z mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~o2z~c4~c4~si4~o2z ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.6400 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~o2z~c4~c4~si4~o2z at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 114.9060 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~o2z~c4~c4~si4~o2z aat 0.0 112.6700 114.9060 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~o2z~c4~c4~si4~o2z bb13 0.0 1.5300 1.6400 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~h1~c4~c4~si4~h1 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~h1~c4~c4~si4~h1 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~h1~c4~c4~si4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~h1~c4~c4~si4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.0977 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~h1~c4~c4~si4~h1 aat 0.0 112.6700 112.0977 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~h1~c4~c4~si4~h1 bb13 0.0 1.5300 1.4783 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~c4~c4~c4~si4~c4 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~c4~c4~c4~si4~c4 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~c4~c4~c4~si4~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~c4~c4~c4~si4~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.1855 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~c4~c4~c4~si4~c4 aat 0.0 112.6700 113.1855 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~c4~si4~X~c4~c4~si4~c4~c4~c4~si4~c4 bb13 0.0 1.5300 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~o2~p4=~n2=~p4=~o2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~o2~p4=~n2=~p4=~o2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~o2~p4=~n2=~p4=~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~o2~p4=~n2=~p4=~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 112.2150 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~o2~p4=~n2=~p4=~o2 aat 0.0 135.0000 112.2150 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~o2~p4=~n2=~p4=~o2 bb13 0.0 1.5980 1.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2= 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2= mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 125.0000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2= aat 0.0 135.0000 125.0000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2= bb13 0.0 1.5980 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~h1~p4=~n2=~p4=~h1 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~h1~p4=~n2=~p4=~h1 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~h1~p4=~n2=~p4=~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.4300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~h1~p4=~n2=~p4=~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 110.0330 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~h1~p4=~n2=~p4=~h1 aat 0.0 135.0000 110.0330 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~h1~p4=~n2=~p4=~h1 bb13 0.0 1.5980 1.4300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c4~p4=~n2=~p4=~c4 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c4~p4=~n2=~p4=~c4 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c4~p4=~n2=~p4=~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.8000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c4~p4=~n2=~p4=~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 119.3000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c4~p4=~n2=~p4=~c4 aat 0.0 135.0000 119.3000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c4~p4=~n2=~p4=~c4 bb13 0.0 1.5980 1.8000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c3a~p4=~n2=~p4=~c3a 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c3a~p4=~n2=~p4=~c3a mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c3a~p4=~n2=~p4=~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c3a~p4=~n2=~p4=~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 109.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c3a~p4=~n2=~p4=~c3a aat 0.0 135.0000 109.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~p4=~n2=~p4=~c3a~p4=~n2=~p4=~c3a bb13 0.0 1.5980 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~o2~h1~n2=~p4=~o2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~o2~h1~n2=~p4=~o2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~o2~h1~n2=~p4=~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~o2~h1~n2=~p4=~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 112.2150 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~o2~h1~n2=~p4=~o2 aat 0.0 120.0000 112.2150 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~o2~h1~n2=~p4=~o2 bb13 0.0 1.0310 1.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~n2=~h1~n2=~p4=~n2= 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~n2=~h1~n2=~p4=~n2= mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~n2=~h1~n2=~p4=~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~n2=~h1~n2=~p4=~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 125.0000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~n2=~h1~n2=~p4=~n2= aat 0.0 120.0000 125.0000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~n2=~h1~n2=~p4=~n2= bb13 0.0 1.0310 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~h1~h1~n2=~p4=~h1 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~h1~h1~n2=~p4=~h1 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~h1~h1~n2=~p4=~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.4300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~h1~h1~n2=~p4=~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 110.0330 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~h1~h1~n2=~p4=~h1 aat 0.0 120.0000 110.0330 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~h1~h1~n2=~p4=~h1 bb13 0.0 1.0310 1.4300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~c4~h1~n2=~p4=~c4 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~c4~h1~n2=~p4=~c4 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~c4~h1~n2=~p4=~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.8000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~c4~h1~n2=~p4=~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 119.3000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~c4~h1~n2=~p4=~c4 aat 0.0 120.0000 119.3000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~c4~h1~n2=~p4=~c4 bb13 0.0 1.0310 1.8000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~c3a~h1~n2=~p4=~c3a 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~c3a~h1~n2=~p4=~c3a mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~c3a~h1~n2=~p4=~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~c3a~h1~n2=~p4=~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 109.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~c3a~h1~n2=~p4=~c3a aat 0.0 120.0000 109.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~n2=~p4=~X~h1~n2=~p4=~c3a~h1~n2=~p4=~c3a bb13 0.0 1.0310 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~n2=~h1~c4~p4=~n2= 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~n2=~h1~c4~p4=~n2= mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~n2=~h1~c4~p4=~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~n2=~h1~c4~p4=~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 119.3000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~n2=~h1~c4~p4=~n2= aat 0.0 110.8860 119.3000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~n2=~h1~c4~p4=~n2= bb13 0.0 1.1010 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~h1~h1~c4~p4=~h1 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~h1~h1~c4~p4=~h1 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~h1~h1~c4~p4=~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~h1~h1~c4~p4=~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.9000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~h1~h1~c4~p4=~h1 aat 0.0 110.8860 102.9000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~h1~h1~c4~p4=~h1 bb13 0.0 1.1010 1.4300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~c4~h1~c4~p4=~c4 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~c4~h1~c4~p4=~c4 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~c4~h1~c4~p4=~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~c4~h1~c4~p4=~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.5000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~c4~h1~c4~p4=~c4 aat 0.0 110.8860 102.5000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~p4=~X~h1~c4~p4=~c4~h1~c4~p4=~c4 bb13 0.0 1.1010 1.8000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~n2=~X~h1~c4~n2=~h1~h1~c4~n2=~h1 0.0000 0.0 0.0000 0.0 -0.0200 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~n2=~X~h1~c4~n2=~h1~h1~c4~n2=~h1 mbt 0.0 0.0 0.0 1.4740 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~n2=~X~h1~c4~n2=~h1~h1~c4~n2=~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.0310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~n2=~X~h1~c4~n2=~h1~h1~c4~n2=~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 107.4990 117.2000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~n2=~X~h1~c4~n2=~h1~h1~c4~n2=~h1 aat 0.0 107.4990 117.2000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~n2=~X~h1~c4~n2=~h1~h1~c4~n2=~h1 bb13 0.0 1.1010 1.0310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~n2=~X~c4~c4~n2=~h1~c4~c4~n2=~h1 0.0000 0.0 0.0000 0.0 -0.0200 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~n2=~X~c4~c4~n2=~h1~c4~c4~n2=~h1 mbt 0.0 0.0 0.0 1.4740 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~n2=~X~c4~c4~n2=~h1~c4~c4~n2=~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.0310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~n2=~X~c4~c4~n2=~h1~c4~c4~n2=~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 117.2000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~n2=~X~c4~c4~n2=~h1~c4~c4~n2=~h1 aat 0.0 117.3170 117.2000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c4~n2=~X~c4~c4~n2=~h1~c4~c4~n2=~h1 bb13 0.0 1.5300 1.0310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~o2~c3a~c3a~p4=~o2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~o2~c3a~c3a~p4=~o2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~o2~c3a~c3a~p4=~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~o2~c3a~c3a~p4=~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 107.3650 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~o2~c3a~c3a~p4=~o2 aat 0.0 120.0010 107.3650 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~o2~c3a~c3a~p4=~o2 bb13 0.0 1.4170 1.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2= -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2= mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 109.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2= aat 0.0 120.0010 109.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2= bb13 0.0 1.4170 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 108.2310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1 aat 0.0 120.0010 108.2310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~c3a~c3a~c3a~p4=~c3a -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~c3a~c3a~c3a~p4=~c3a mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~c3a~c3a~c3a~p4=~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~c3a~c3a~c3a~p4=~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 110.2310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~c3a~c3a~c3a~p4=~c3a aat 0.0 120.0010 110.2310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~c3a~p4=~X~c3a~c3a~p4=~c3a~c3a~c3a~p4=~c3a bb13 0.0 1.4170 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~o2z~si4~o2z~si4~o2z 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~o2z~si4~o2z~si4~o2z mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~o2z~si4~o2z~si4~o2z ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.6400 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~o2z~si4~o2z~si4~o2z at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 110.7000 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~o2z~si4~o2z~si4~o2z aat 0.0 159.0000 110.7000 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~o2z~si4~o2z~si4~o2z bb13 0.0 1.6400 1.6400 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~h1~si4~o2z~si4~h1 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~h1~si4~o2z~si4~h1 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~h1~si4~o2z~si4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.4783 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~h1~si4~o2z~si4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 107.4000 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~h1~si4~o2z~si4~h1 aat 0.0 159.0000 107.4000 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~h1~si4~o2z~si4~h1 bb13 0.0 1.6400 1.4783 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~c4~si4~o2z~si4~c4 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~c4~si4~o2z~si4~c4 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~c4~si4~o2z~si4~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.8995 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~c4~si4~o2z~si4~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 114.9060 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~c4~si4~o2z~si4~c4 aat 0.0 159.0000 114.9060 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~c4~si4~o2z~si4~c4 bb13 0.0 1.6400 1.8995 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~c3a~si4~o2z~si4~c3a 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~c3a~si4~o2z~si4~c3a mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~c3a~si4~o2z~si4~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.8634 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~c3a~si4~o2z~si4~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 114.9060 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~c3a~si4~o2z~si4~c3a aat 0.0 159.0000 114.9060 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~o2z~si4~X~si4~o2z~si4~c3a~si4~o2z~si4~c3a bb13 0.0 1.6400 1.8634 # (ver=1.0, ref=2) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~si4~si4~c4~c4~si4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~si4~si4~c4~c4~si4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~si4~si4~c4~c4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~si4~si4~c4~c4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~si4~si4~c4~c4~si4 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~si4~si4~c4~c4~si4 bb13 0.0 1.8995 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2n~si4~c4~c4~o2n 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2n~si4~c4~c4~o2n mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2n~si4~c4~c4~o2n ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2n~si4~c4~c4~o2n at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2n~si4~c4~c4~o2n aat 0.0 112.6700 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2n~si4~c4~c4~o2n bb13 0.0 1.8995 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2h~si4~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2h~si4~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2h~si4~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2h~si4~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2h~si4~c4~c4~o2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2h~si4~c4~c4~o2 bb13 0.0 1.8995 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2e~si4~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2e~si4~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2e~si4~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2e~si4~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2e~si4~c4~c4~o2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~o2e~si4~c4~c4~o2 bb13 0.0 1.8995 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~n2z~si4~c4~c4~n2z 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~n2z~si4~c4~c4~n2z mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~n2z~si4~c4~c4~n2z ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~n2z~si4~c4~c4~n2z at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~n2z~si4~c4~c4~n2z aat 0.0 112.6700 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~n2z~si4~c4~c4~n2z bb13 0.0 1.8995 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~n2=~si4~c4~c4~n2= 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~n2=~si4~c4~c4~n2= mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~n2=~si4~c4~c4~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~n2=~si4~c4~c4~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~n2=~si4~c4~c4~n2= aat 0.0 112.6700 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~n2=~si4~c4~c4~n2= bb13 0.0 1.8995 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~h1~si4~c4~c4~h1 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~h1~si4~c4~c4~h1 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~h1~si4~c4~c4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~h1~si4~c4~c4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~h1~si4~c4~c4~h1 aat 0.0 112.6700 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~h1~si4~c4~c4~h1 bb13 0.0 1.8995 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~c4~si4~c4~c4~c4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~c4~si4~c4~c4~c4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~c4~si4~c4~c4~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~c4~si4~c4~c4~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~c4~si4~c4~c4~c4 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~c4~si4~c4~c4~c4 bb13 0.0 1.8995 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~c3a~si4~c4~c4~c3a 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~c3a~si4~c4~c4~c3a mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~c3a~si4~c4~c4~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~c3a~si4~c4~c4~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~c3a~si4~c4~c4~c3a aat 0.0 112.6700 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~si4~c4~c4~c3a~si4~c4~c4~c3a bb13 0.0 1.8995 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~si4~o2n~c4~c4~si4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~si4~o2n~c4~c4~si4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~si4~o2n~c4~c4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~si4~o2n~c4~c4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~si4~o2n~c4~c4~si4 aat 0.0 105.0000 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~si4~o2n~c4~c4~si4 bb13 0.0 1.4350 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2n~o2n~c4~c4~o2n 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2n~o2n~c4~c4~o2n mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2n~o2n~c4~c4~o2n ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2n~o2n~c4~c4~o2n at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2n~o2n~c4~c4~o2n aat 0.0 105.0000 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2n~o2n~c4~c4~o2n bb13 0.0 1.4350 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2h~o2n~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2h~o2n~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2h~o2n~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2h~o2n~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2h~o2n~c4~c4~o2 aat 0.0 105.0000 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2h~o2n~c4~c4~o2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2e~o2n~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2e~o2n~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2e~o2n~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2e~o2n~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2e~o2n~c4~c4~o2 aat 0.0 105.0000 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~o2e~o2n~c4~c4~o2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~n2z~o2n~c4~c4~n2z 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~n2z~o2n~c4~c4~n2z mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~n2z~o2n~c4~c4~n2z ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~n2z~o2n~c4~c4~n2z at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~n2z~o2n~c4~c4~n2z aat 0.0 105.0000 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~n2z~o2n~c4~c4~n2z bb13 0.0 1.4350 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~n2=~o2n~c4~c4~n2= 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~n2=~o2n~c4~c4~n2= mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~n2=~o2n~c4~c4~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~n2=~o2n~c4~c4~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~n2=~o2n~c4~c4~n2= aat 0.0 105.0000 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~n2=~o2n~c4~c4~n2= bb13 0.0 1.4350 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~h1~o2n~c4~c4~h1 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~h1~o2n~c4~c4~h1 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~h1~o2n~c4~c4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~h1~o2n~c4~c4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~h1~o2n~c4~c4~h1 aat 0.0 105.0000 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~h1~o2n~c4~c4~h1 bb13 0.0 1.4350 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~c4~o2n~c4~c4~c4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~c4~o2n~c4~c4~c4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~c4~o2n~c4~c4~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~c4~o2n~c4~c4~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~c4~o2n~c4~c4~c4 aat 0.0 105.0000 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~c4~o2n~c4~c4~c4 bb13 0.0 1.4350 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~c3a~o2n~c4~c4~c3a 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~c3a~o2n~c4~c4~c3a mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~c3a~o2n~c4~c4~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~c3a~o2n~c4~c4~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~c3a~o2n~c4~c4~c3a aat 0.0 105.0000 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2n~c4~c4~c3a~o2n~c4~c4~c3a bb13 0.0 1.4350 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~si4~o2~c4~c4~si4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~si4~o2~c4~c4~si4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~si4~o2~c4~c4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~si4~o2~c4~c4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~si4~o2~c4~c4~si4 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~si4~o2~c4~c4~si4 bb13 0.0 1.4200 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2n~o2~c4~c4~o2n 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2n~o2~c4~c4~o2n mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2n~o2~c4~c4~o2n ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2n~o2~c4~c4~o2n at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2n~o2~c4~c4~o2n aat 0.0 111.2700 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2n~o2~c4~c4~o2n bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2h~o2~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2h~o2~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2h~o2~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2h~o2~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2h~o2~c4~c4~o2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2h~o2~c4~c4~o2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2e~o2~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2e~o2~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2e~o2~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2e~o2~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2e~o2~c4~c4~o2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~o2e~o2~c4~c4~o2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~n2z~o2~c4~c4~n2z 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~n2z~o2~c4~c4~n2z mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~n2z~o2~c4~c4~n2z ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~n2z~o2~c4~c4~n2z at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~n2z~o2~c4~c4~n2z aat 0.0 111.2700 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~n2z~o2~c4~c4~n2z bb13 0.0 1.4200 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~n2=~o2~c4~c4~n2= 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~n2=~o2~c4~c4~n2= mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~n2=~o2~c4~c4~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~n2=~o2~c4~c4~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~n2=~o2~c4~c4~n2= aat 0.0 111.2700 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~n2=~o2~c4~c4~n2= bb13 0.0 1.4200 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~h1~o2~c4~c4~h1 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~h1~o2~c4~c4~h1 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~h1~o2~c4~c4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~h1~o2~c4~c4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~h1~o2~c4~c4~h1 aat 0.0 111.2700 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~h1~o2~c4~c4~h1 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~c4~o2~c4~c4~c4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~c4~o2~c4~c4~c4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~c4~o2~c4~c4~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~c4~o2~c4~c4~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~c4~o2~c4~c4~c4 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~c4~o2~c4~c4~c4 bb13 0.0 1.4200 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~c3a~o2~c4~c4~c3a 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~c3a~o2~c4~c4~c3a mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~c3a~o2~c4~c4~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~c3a~o2~c4~c4~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~c3a~o2~c4~c4~c3a aat 0.0 111.2700 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2h~c4~c4~c3a~o2~c4~c4~c3a bb13 0.0 1.4200 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~si4~o2~c4~c4~si4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~si4~o2~c4~c4~si4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~si4~o2~c4~c4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~si4~o2~c4~c4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~si4~o2~c4~c4~si4 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~si4~o2~c4~c4~si4 bb13 0.0 1.4200 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2n~o2~c4~c4~o2n 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2n~o2~c4~c4~o2n mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2n~o2~c4~c4~o2n ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2n~o2~c4~c4~o2n at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2n~o2~c4~c4~o2n aat 0.0 111.2700 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2n~o2~c4~c4~o2n bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2h~o2~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2h~o2~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2h~o2~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2h~o2~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2h~o2~c4~c4~o2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2h~o2~c4~c4~o2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2e~o2~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2e~o2~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2e~o2~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2e~o2~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2e~o2~c4~c4~o2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~o2e~o2~c4~c4~o2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~n2z~o2~c4~c4~n2z 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~n2z~o2~c4~c4~n2z mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~n2z~o2~c4~c4~n2z ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~n2z~o2~c4~c4~n2z at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~n2z~o2~c4~c4~n2z aat 0.0 111.2700 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~n2z~o2~c4~c4~n2z bb13 0.0 1.4200 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~n2=~o2~c4~c4~n2= 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~n2=~o2~c4~c4~n2= mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~n2=~o2~c4~c4~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~n2=~o2~c4~c4~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~n2=~o2~c4~c4~n2= aat 0.0 111.2700 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~n2=~o2~c4~c4~n2= bb13 0.0 1.4200 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~h1~o2~c4~c4~h1 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~h1~o2~c4~c4~h1 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~h1~o2~c4~c4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~h1~o2~c4~c4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~h1~o2~c4~c4~h1 aat 0.0 111.2700 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~h1~o2~c4~c4~h1 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~c4~o2~c4~c4~c4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~c4~o2~c4~c4~c4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~c4~o2~c4~c4~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~c4~o2~c4~c4~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~c4~o2~c4~c4~c4 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~c4~o2~c4~c4~c4 bb13 0.0 1.4200 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~c3a~o2~c4~c4~c3a 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~c3a~o2~c4~c4~c3a mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~c3a~o2~c4~c4~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~c3a~o2~c4~c4~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~c3a~o2~c4~c4~c3a aat 0.0 111.2700 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~o2e~c4~c4~c3a~o2~c4~c4~c3a bb13 0.0 1.4200 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~si4~n2z~c4~c4~si4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~si4~n2z~c4~c4~si4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~si4~n2z~c4~c4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~si4~n2z~c4~c4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~si4~n2z~c4~c4~si4 aat 0.0 110.9900 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~si4~n2z~c4~c4~si4 bb13 0.0 1.4814 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2n~n2z~c4~c4~o2n 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2n~n2z~c4~c4~o2n mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2n~n2z~c4~c4~o2n ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2n~n2z~c4~c4~o2n at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2n~n2z~c4~c4~o2n aat 0.0 110.9900 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2n~n2z~c4~c4~o2n bb13 0.0 1.4814 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2h~n2z~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2h~n2z~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2h~n2z~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2h~n2z~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2h~n2z~c4~c4~o2 aat 0.0 110.9900 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2h~n2z~c4~c4~o2 bb13 0.0 1.4814 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2e~n2z~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2e~n2z~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2e~n2z~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2e~n2z~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2e~n2z~c4~c4~o2 aat 0.0 110.9900 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~o2e~n2z~c4~c4~o2 bb13 0.0 1.4814 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~n2z~n2z~c4~c4~n2z 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~n2z~n2z~c4~c4~n2z mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~n2z~n2z~c4~c4~n2z ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~n2z~n2z~c4~c4~n2z at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~n2z~n2z~c4~c4~n2z aat 0.0 110.9900 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~n2z~n2z~c4~c4~n2z bb13 0.0 1.4814 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~n2=~n2z~c4~c4~n2= 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~n2=~n2z~c4~c4~n2= mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~n2=~n2z~c4~c4~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~n2=~n2z~c4~c4~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~n2=~n2z~c4~c4~n2= aat 0.0 110.9900 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~n2=~n2z~c4~c4~n2= bb13 0.0 1.4814 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~h1~n2z~c4~c4~h1 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~h1~n2z~c4~c4~h1 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~h1~n2z~c4~c4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~h1~n2z~c4~c4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~h1~n2z~c4~c4~h1 aat 0.0 110.9900 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~h1~n2z~c4~c4~h1 bb13 0.0 1.4814 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~c4~n2z~c4~c4~c4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~c4~n2z~c4~c4~c4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~c4~n2z~c4~c4~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~c4~n2z~c4~c4~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~c4~n2z~c4~c4~c4 aat 0.0 110.9900 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~c4~n2z~c4~c4~c4 bb13 0.0 1.4814 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~c3a~n2z~c4~c4~c3a 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~c3a~n2z~c4~c4~c3a mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~c3a~n2z~c4~c4~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~c3a~n2z~c4~c4~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~c3a~n2z~c4~c4~c3a aat 0.0 110.9900 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2z~c4~c4~c3a~n2z~c4~c4~c3a bb13 0.0 1.4814 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~si4~n2=~c4~c4~si4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~si4~n2=~c4~c4~si4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~si4~n2=~c4~c4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~si4~n2=~c4~c4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~si4~n2=~c4~c4~si4 aat 0.0 117.3170 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~si4~n2=~c4~c4~si4 bb13 0.0 1.4740 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2n~n2=~c4~c4~o2n 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2n~n2=~c4~c4~o2n mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2n~n2=~c4~c4~o2n ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2n~n2=~c4~c4~o2n at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2n~n2=~c4~c4~o2n aat 0.0 117.3170 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2n~n2=~c4~c4~o2n bb13 0.0 1.4740 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2h~n2=~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2h~n2=~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2h~n2=~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2h~n2=~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2h~n2=~c4~c4~o2 aat 0.0 117.3170 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2h~n2=~c4~c4~o2 bb13 0.0 1.4740 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2e~n2=~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2e~n2=~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2e~n2=~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2e~n2=~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2e~n2=~c4~c4~o2 aat 0.0 117.3170 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~o2e~n2=~c4~c4~o2 bb13 0.0 1.4740 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~n2z~n2=~c4~c4~n2z 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~n2z~n2=~c4~c4~n2z mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~n2z~n2=~c4~c4~n2z ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~n2z~n2=~c4~c4~n2z at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~n2z~n2=~c4~c4~n2z aat 0.0 117.3170 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~n2z~n2=~c4~c4~n2z bb13 0.0 1.4740 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~n2=~n2=~c4~c4~n2= 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~n2=~n2=~c4~c4~n2= mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~n2=~n2=~c4~c4~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~n2=~n2=~c4~c4~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~n2=~n2=~c4~c4~n2= aat 0.0 117.3170 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~n2=~n2=~c4~c4~n2= bb13 0.0 1.4740 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~h1~n2=~c4~c4~h1 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~h1~n2=~c4~c4~h1 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~h1~n2=~c4~c4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~h1~n2=~c4~c4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~h1~n2=~c4~c4~h1 aat 0.0 117.3170 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~h1~n2=~c4~c4~h1 bb13 0.0 1.4740 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~c4~n2=~c4~c4~c4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~c4~n2=~c4~c4~c4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~c4~n2=~c4~c4~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~c4~n2=~c4~c4~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~c4~n2=~c4~c4~c4 aat 0.0 117.3170 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~c4~n2=~c4~c4~c4 bb13 0.0 1.4740 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~c3a~n2=~c4~c4~c3a 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~c3a~n2=~c4~c4~c3a mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~c3a~n2=~c4~c4~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~c3a~n2=~c4~c4~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~c3a~n2=~c4~c4~c3a aat 0.0 117.3170 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~n2=~c4~c4~c3a~n2=~c4~c4~c3a bb13 0.0 1.4740 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~si4~h1~c4~c4~si4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~si4~h1~c4~c4~si4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~si4~h1~c4~c4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~si4~h1~c4~c4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~si4~h1~c4~c4~si4 aat 0.0 110.7700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~si4~h1~c4~c4~si4 bb13 0.0 1.1010 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2n~h1~c4~c4~o2n 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2n~h1~c4~c4~o2n mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2n~h1~c4~c4~o2n ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2n~h1~c4~c4~o2n at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2n~h1~c4~c4~o2n aat 0.0 110.7700 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2n~h1~c4~c4~o2n bb13 0.0 1.1010 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2h~h1~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2h~h1~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2h~h1~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2h~h1~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2h~h1~c4~c4~o2 aat 0.0 110.7700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2h~h1~c4~c4~o2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2e~h1~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2e~h1~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2e~h1~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2e~h1~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2e~h1~c4~c4~o2 aat 0.0 110.7700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~o2e~h1~c4~c4~o2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~n2z~h1~c4~c4~n2z 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~n2z~h1~c4~c4~n2z mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~n2z~h1~c4~c4~n2z ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~n2z~h1~c4~c4~n2z at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~n2z~h1~c4~c4~n2z aat 0.0 110.7700 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~n2z~h1~c4~c4~n2z bb13 0.0 1.1010 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~n2=~h1~c4~c4~n2= 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~n2=~h1~c4~c4~n2= mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~n2=~h1~c4~c4~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~n2=~h1~c4~c4~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~n2=~h1~c4~c4~n2= aat 0.0 110.7700 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~n2=~h1~c4~c4~n2= bb13 0.0 1.1010 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~h1~h1~c4~c4~h1 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~h1~h1~c4~c4~h1 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~h1~h1~c4~c4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~h1~h1~c4~c4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~h1~h1~c4~c4~h1 aat 0.0 110.7700 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~h1~h1~c4~c4~h1 bb13 0.0 1.1010 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~c4~h1~c4~c4~c4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~c4~h1~c4~c4~c4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~c4~h1~c4~c4~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~c4~h1~c4~c4~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~c4~h1~c4~c4~c4 aat 0.0 110.7700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~c4~h1~c4~c4~c4 bb13 0.0 1.1010 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~c3a~h1~c4~c4~c3a 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~c3a~h1~c4~c4~c3a mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~c3a~h1~c4~c4~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~c3a~h1~c4~c4~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~c3a~h1~c4~c4~c3a aat 0.0 110.7700 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~h1~c4~c4~c3a~h1~c4~c4~c3a bb13 0.0 1.1010 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~si4~c4~c4~c4~si4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~si4~c4~c4~c4~si4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~si4~c4~c4~c4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~si4~c4~c4~c4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~si4~c4~c4~c4~si4 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~si4~c4~c4~c4~si4 bb13 0.0 1.5300 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2n~c4~c4~c4~o2n 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2n~c4~c4~c4~o2n mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2n~c4~c4~c4~o2n ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2n~c4~c4~c4~o2n at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2n~c4~c4~c4~o2n aat 0.0 112.6700 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2n~c4~c4~c4~o2n bb13 0.0 1.5300 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2h~c4~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2h~c4~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2h~c4~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2h~c4~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2h~c4~c4~c4~o2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2h~c4~c4~c4~o2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2e~c4~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2e~c4~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2e~c4~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2e~c4~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2e~c4~c4~c4~o2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~o2e~c4~c4~c4~o2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~n2z~c4~c4~c4~n2z 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~n2z~c4~c4~c4~n2z mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~n2z~c4~c4~c4~n2z ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~n2z~c4~c4~c4~n2z at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~n2z~c4~c4~c4~n2z aat 0.0 112.6700 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~n2z~c4~c4~c4~n2z bb13 0.0 1.5300 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~n2=~c4~c4~c4~n2= 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~n2=~c4~c4~c4~n2= mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~n2=~c4~c4~c4~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~n2=~c4~c4~c4~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~n2=~c4~c4~c4~n2= aat 0.0 112.6700 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~n2=~c4~c4~c4~n2= bb13 0.0 1.5300 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~h1~c4~c4~c4~h1 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~h1~c4~c4~c4~h1 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~h1~c4~c4~c4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~h1~c4~c4~c4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~h1~c4~c4~c4~h1 aat 0.0 112.6700 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~h1~c4~c4~c4~h1 bb13 0.0 1.5300 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~c4~c4~c4~c4~c4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~c4~c4~c4~c4~c4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~c4~c4~c4~c4~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~c4~c4~c4~c4~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~c4~c4~c4~c4~c4 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~c4~c4~c4~c4~c4 bb13 0.0 1.5300 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~c3a~c4~c4~c4~c3a 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~c3a~c4~c4~c4~c3a mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~c3a~c4~c4~c4~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~c3a~c4~c4~c4~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~c3a~c4~c4~c4~c3a aat 0.0 112.6700 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c4~c4~c4~c3a~c4~c4~c4~c3a bb13 0.0 1.5300 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~si4~c3a~c4~c4~si4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~si4~c3a~c4~c4~si4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~si4~c3a~c4~c4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~si4~c3a~c4~c4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~si4~c3a~c4~c4~si4 aat 0.0 108.4000 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~si4~c3a~c4~c4~si4 bb13 0.0 1.5010 1.8995 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2n~c3a~c4~c4~o2n 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2n~c3a~c4~c4~o2n mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2n~c3a~c4~c4~o2n ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2n~c3a~c4~c4~o2n at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2n~c3a~c4~c4~o2n aat 0.0 108.4000 105.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2n~c3a~c4~c4~o2n bb13 0.0 1.5010 1.4350 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2h~c3a~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2h~c3a~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2h~c3a~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2h~c3a~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2h~c3a~c4~c4~o2 aat 0.0 108.4000 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2h~c3a~c4~c4~o2 bb13 0.0 1.5010 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2e~c3a~c4~c4~o2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2e~c3a~c4~c4~o2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2e~c3a~c4~c4~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2e~c3a~c4~c4~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2e~c3a~c4~c4~o2 aat 0.0 108.4000 111.2700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~o2e~c3a~c4~c4~o2 bb13 0.0 1.5010 1.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~n2z~c3a~c4~c4~n2z 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~n2z~c3a~c4~c4~n2z mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~n2z~c3a~c4~c4~n2z ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~n2z~c3a~c4~c4~n2z at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~n2z~c3a~c4~c4~n2z aat 0.0 108.4000 110.9900 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~n2z~c3a~c4~c4~n2z bb13 0.0 1.5010 1.4814 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~n2=~c3a~c4~c4~n2= 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~n2=~c3a~c4~c4~n2= mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~n2=~c3a~c4~c4~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~n2=~c3a~c4~c4~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~n2=~c3a~c4~c4~n2= aat 0.0 108.4000 117.3170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~n2=~c3a~c4~c4~n2= bb13 0.0 1.5010 1.4740 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~h1~c3a~c4~c4~h1 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~h1~c3a~c4~c4~h1 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~h1~c3a~c4~c4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~h1~c3a~c4~c4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~h1~c3a~c4~c4~h1 aat 0.0 108.4000 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~h1~c3a~c4~c4~h1 bb13 0.0 1.5010 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~c4~c3a~c4~c4~c4 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~c4~c3a~c4~c4~c4 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~c4~c3a~c4~c4~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~c4~c3a~c4~c4~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~c4~c3a~c4~c4~c4 aat 0.0 108.4000 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~c4~c3a~c4~c4~c4 bb13 0.0 1.5010 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~c3a~c3a~c4~c4~c3a 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~c3a~c3a~c4~c4~c3a mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~c3a~c3a~c4~c4~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~c3a~c3a~c4~c4~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~c3a~c3a~c4~c4~c3a aat 0.0 108.4000 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c4~c4~X~c3a~c4~c4~c3a~c3a~c4~c4~c3a bb13 0.0 1.5010 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~si4~si4~c3a~c3a~si4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~si4~si4~c3a~c3a~si4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~si4~si4~c3a~c3a~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~si4~si4~c3a~c3a~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~si4~si4~c3a~c3a~si4 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~si4~si4~c3a~c3a~si4 bb13 0.0 1.8634 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~p4=~si4~c3a~c3a~p4= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~p4=~si4~c3a~c3a~p4= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~p4=~si4~c3a~c3a~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~p4=~si4~c3a~c3a~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~p4=~si4~c3a~c3a~p4= aat 0.0 120.0000 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~p4=~si4~c3a~c3a~p4= bb13 0.0 1.8634 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2h~si4~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2h~si4~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2h~si4~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2h~si4~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2h~si4~c3a~c3a~o2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2h~si4~c3a~c3a~o2 bb13 0.0 1.8634 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2e~si4~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2e~si4~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2e~si4~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2e~si4~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2e~si4~c3a~c3a~o2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2e~si4~c3a~c3a~o2 bb13 0.0 1.8634 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2~si4~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2~si4~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2~si4~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2~si4~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2~si4~c3a~c3a~o2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~o2~si4~c3a~c3a~o2 bb13 0.0 1.8634 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n3o~si4~c3a~c3a~n3o 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n3o~si4~c3a~c3a~n3o mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n3o~si4~c3a~c3a~n3o ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n3o~si4~c3a~c3a~n3o at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n3o~si4~c3a~c3a~n3o aat 0.0 120.0000 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n3o~si4~c3a~c3a~n3o bb13 0.0 1.8634 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n3m~si4~c3a~c3a~n3m 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n3m~si4~c3a~c3a~n3m mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n3m~si4~c3a~c3a~n3m ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n3m~si4~c3a~c3a~n3m at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n3m~si4~c3a~c3a~n3m aat 0.0 120.0000 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n3m~si4~c3a~c3a~n3m bb13 0.0 1.8634 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n2=~si4~c3a~c3a~n2= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n2=~si4~c3a~c3a~n2= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n2=~si4~c3a~c3a~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n2=~si4~c3a~c3a~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n2=~si4~c3a~c3a~n2= aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~n2=~si4~c3a~c3a~n2= bb13 0.0 1.8634 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~h1~si4~c3a~c3a~h1 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~h1~si4~c3a~c3a~h1 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~h1~si4~c3a~c3a~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~h1~si4~c3a~c3a~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~h1~si4~c3a~c3a~h1 aat 0.0 120.0000 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~h1~si4~c3a~c3a~h1 bb13 0.0 1.8634 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c4~si4~c3a~c3a~c4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c4~si4~c3a~c3a~c4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c4~si4~c3a~c3a~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c4~si4~c3a~c3a~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c4~si4~c3a~c3a~c4 aat 0.0 120.0000 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c4~si4~c3a~c3a~c4 bb13 0.0 1.8634 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c3prime~si4~c3a~c3a~c3prime 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c3prime~si4~c3a~c3a~c3prime mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c3prime~si4~c3a~c3a~c3prime ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c3prime~si4~c3a~c3a~c3prime at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c3prime~si4~c3a~c3a~c3prime aat 0.0 120.0000 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c3prime~si4~c3a~c3a~c3prime bb13 0.0 1.8634 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c3a~si4~c3a~c3a~c3a 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c3a~si4~c3a~c3a~c3a mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c3a~si4~c3a~c3a~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c3a~si4~c3a~c3a~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c3a~si4~c3a~c3a~c3a aat 0.0 120.0000 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~si4~c3a~c3a~c3a~si4~c3a~c3a~c3a bb13 0.0 1.8634 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~si4~p4=~c3a~c3a~si4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~si4~p4=~c3a~c3a~si4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~si4~p4=~c3a~c3a~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~si4~p4=~c3a~c3a~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~si4~p4=~c3a~c3a~si4 aat 0.0 120.0010 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~si4~p4=~c3a~c3a~si4 bb13 0.0 1.7890 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~p4=~p4=~c3a~c3a~p4= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~p4=~p4=~c3a~c3a~p4= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~p4=~p4=~c3a~c3a~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~p4=~p4=~c3a~c3a~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~p4=~p4=~c3a~c3a~p4= aat 0.0 120.0010 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~p4=~p4=~c3a~c3a~p4= bb13 0.0 1.7890 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2h~p4=~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2h~p4=~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2h~p4=~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2h~p4=~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2h~p4=~c3a~c3a~o2 aat 0.0 120.0010 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2h~p4=~c3a~c3a~o2 bb13 0.0 1.7890 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2e~p4=~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2e~p4=~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2e~p4=~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2e~p4=~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2e~p4=~c3a~c3a~o2 aat 0.0 120.0010 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2e~p4=~c3a~c3a~o2 bb13 0.0 1.7890 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2~p4=~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2~p4=~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2~p4=~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2~p4=~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2~p4=~c3a~c3a~o2 aat 0.0 120.0010 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~o2~p4=~c3a~c3a~o2 bb13 0.0 1.7890 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n3o~p4=~c3a~c3a~n3o 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n3o~p4=~c3a~c3a~n3o mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n3o~p4=~c3a~c3a~n3o ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n3o~p4=~c3a~c3a~n3o at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n3o~p4=~c3a~c3a~n3o aat 0.0 120.0010 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n3o~p4=~c3a~c3a~n3o bb13 0.0 1.7890 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n3m~p4=~c3a~c3a~n3m 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n3m~p4=~c3a~c3a~n3m mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n3m~p4=~c3a~c3a~n3m ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n3m~p4=~c3a~c3a~n3m at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n3m~p4=~c3a~c3a~n3m aat 0.0 120.0010 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n3m~p4=~c3a~c3a~n3m bb13 0.0 1.7890 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n2=~p4=~c3a~c3a~n2= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n2=~p4=~c3a~c3a~n2= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n2=~p4=~c3a~c3a~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n2=~p4=~c3a~c3a~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n2=~p4=~c3a~c3a~n2= aat 0.0 120.0010 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~n2=~p4=~c3a~c3a~n2= bb13 0.0 1.7890 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~h1~p4=~c3a~c3a~h1 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~h1~p4=~c3a~c3a~h1 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~h1~p4=~c3a~c3a~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~h1~p4=~c3a~c3a~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~h1~p4=~c3a~c3a~h1 aat 0.0 120.0010 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~h1~p4=~c3a~c3a~h1 bb13 0.0 1.7890 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c4~p4=~c3a~c3a~c4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c4~p4=~c3a~c3a~c4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c4~p4=~c3a~c3a~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c4~p4=~c3a~c3a~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c4~p4=~c3a~c3a~c4 aat 0.0 120.0010 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c4~p4=~c3a~c3a~c4 bb13 0.0 1.7890 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c3prime~p4=~c3a~c3a~c3prime 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c3prime~p4=~c3a~c3a~c3prime mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c3prime~p4=~c3a~c3a~c3prime ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c3prime~p4=~c3a~c3a~c3prime at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c3prime~p4=~c3a~c3a~c3prime aat 0.0 120.0010 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c3prime~p4=~c3a~c3a~c3prime bb13 0.0 1.7890 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c3a~p4=~c3a~c3a~c3a 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c3a~p4=~c3a~c3a~c3a mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c3a~p4=~c3a~c3a~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c3a~p4=~c3a~c3a~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c3a~p4=~c3a~c3a~c3a aat 0.0 120.0010 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~p4=~c3a~c3a~c3a~p4=~c3a~c3a~c3a bb13 0.0 1.7890 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~si4~o2~c3a~c3a~si4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~si4~o2~c3a~c3a~si4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~si4~o2~c3a~c3a~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~si4~o2~c3a~c3a~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~si4~o2~c3a~c3a~si4 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~si4~o2~c3a~c3a~si4 bb13 0.0 1.3768 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~p4=~o2~c3a~c3a~p4= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~p4=~o2~c3a~c3a~p4= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~p4=~o2~c3a~c3a~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~p4=~o2~c3a~c3a~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~p4=~o2~c3a~c3a~p4= aat 0.0 123.4200 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~p4=~o2~c3a~c3a~p4= bb13 0.0 1.3768 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2h~o2~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2h~o2~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2h~o2~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2h~o2~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2h~o2~c3a~c3a~o2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2h~o2~c3a~c3a~o2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2e~o2~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2e~o2~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2e~o2~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2e~o2~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2e~o2~c3a~c3a~o2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2e~o2~c3a~c3a~o2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2~o2~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2~o2~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2~o2~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2~o2~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2~o2~c3a~c3a~o2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~o2~o2~c3a~c3a~o2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n3o~o2~c3a~c3a~n3o 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n3o~o2~c3a~c3a~n3o mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n3o~o2~c3a~c3a~n3o ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n3o~o2~c3a~c3a~n3o at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n3o~o2~c3a~c3a~n3o aat 0.0 123.4200 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n3o~o2~c3a~c3a~n3o bb13 0.0 1.3768 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n3m~o2~c3a~c3a~n3m 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n3m~o2~c3a~c3a~n3m mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n3m~o2~c3a~c3a~n3m ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n3m~o2~c3a~c3a~n3m at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n3m~o2~c3a~c3a~n3m aat 0.0 123.4200 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n3m~o2~c3a~c3a~n3m bb13 0.0 1.3768 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n2=~o2~c3a~c3a~n2= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n2=~o2~c3a~c3a~n2= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n2=~o2~c3a~c3a~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n2=~o2~c3a~c3a~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n2=~o2~c3a~c3a~n2= aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~n2=~o2~c3a~c3a~n2= bb13 0.0 1.3768 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~h1~o2~c3a~c3a~h1 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~h1~o2~c3a~c3a~h1 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~h1~o2~c3a~c3a~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~h1~o2~c3a~c3a~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~h1~o2~c3a~c3a~h1 aat 0.0 123.4200 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~h1~o2~c3a~c3a~h1 bb13 0.0 1.3768 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c4~o2~c3a~c3a~c4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c4~o2~c3a~c3a~c4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c4~o2~c3a~c3a~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c4~o2~c3a~c3a~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c4~o2~c3a~c3a~c4 aat 0.0 123.4200 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c4~o2~c3a~c3a~c4 bb13 0.0 1.3768 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c3prime~o2~c3a~c3a~c3prime 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c3prime~o2~c3a~c3a~c3prime mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c3prime~o2~c3a~c3a~c3prime ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c3prime~o2~c3a~c3a~c3prime at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c3prime~o2~c3a~c3a~c3prime aat 0.0 123.4200 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c3prime~o2~c3a~c3a~c3prime bb13 0.0 1.3768 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c3a~o2~c3a~c3a~c3a 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c3a~o2~c3a~c3a~c3a mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c3a~o2~c3a~c3a~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c3a~o2~c3a~c3a~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c3a~o2~c3a~c3a~c3a aat 0.0 123.4200 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2h~c3a~c3a~c3a~o2~c3a~c3a~c3a bb13 0.0 1.3768 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~si4~o2~c3a~c3a~si4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~si4~o2~c3a~c3a~si4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~si4~o2~c3a~c3a~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~si4~o2~c3a~c3a~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~si4~o2~c3a~c3a~si4 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~si4~o2~c3a~c3a~si4 bb13 0.0 1.3768 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~p4=~o2~c3a~c3a~p4= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~p4=~o2~c3a~c3a~p4= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~p4=~o2~c3a~c3a~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~p4=~o2~c3a~c3a~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~p4=~o2~c3a~c3a~p4= aat 0.0 123.4200 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~p4=~o2~c3a~c3a~p4= bb13 0.0 1.3768 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2h~o2~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2h~o2~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2h~o2~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2h~o2~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2h~o2~c3a~c3a~o2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2h~o2~c3a~c3a~o2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2e~o2~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2e~o2~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2e~o2~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2e~o2~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2e~o2~c3a~c3a~o2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2e~o2~c3a~c3a~o2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2~o2~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2~o2~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2~o2~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2~o2~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2~o2~c3a~c3a~o2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~o2~o2~c3a~c3a~o2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n3o~o2~c3a~c3a~n3o 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n3o~o2~c3a~c3a~n3o mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n3o~o2~c3a~c3a~n3o ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n3o~o2~c3a~c3a~n3o at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n3o~o2~c3a~c3a~n3o aat 0.0 123.4200 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n3o~o2~c3a~c3a~n3o bb13 0.0 1.3768 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n3m~o2~c3a~c3a~n3m 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n3m~o2~c3a~c3a~n3m mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n3m~o2~c3a~c3a~n3m ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n3m~o2~c3a~c3a~n3m at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n3m~o2~c3a~c3a~n3m aat 0.0 123.4200 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n3m~o2~c3a~c3a~n3m bb13 0.0 1.3768 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n2=~o2~c3a~c3a~n2= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n2=~o2~c3a~c3a~n2= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n2=~o2~c3a~c3a~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n2=~o2~c3a~c3a~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n2=~o2~c3a~c3a~n2= aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~n2=~o2~c3a~c3a~n2= bb13 0.0 1.3768 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~h1~o2~c3a~c3a~h1 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~h1~o2~c3a~c3a~h1 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~h1~o2~c3a~c3a~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~h1~o2~c3a~c3a~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~h1~o2~c3a~c3a~h1 aat 0.0 123.4200 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~h1~o2~c3a~c3a~h1 bb13 0.0 1.3768 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c4~o2~c3a~c3a~c4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c4~o2~c3a~c3a~c4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c4~o2~c3a~c3a~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c4~o2~c3a~c3a~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c4~o2~c3a~c3a~c4 aat 0.0 123.4200 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c4~o2~c3a~c3a~c4 bb13 0.0 1.3768 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c3prime~o2~c3a~c3a~c3prime 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c3prime~o2~c3a~c3a~c3prime mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c3prime~o2~c3a~c3a~c3prime ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c3prime~o2~c3a~c3a~c3prime at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c3prime~o2~c3a~c3a~c3prime aat 0.0 123.4200 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c3prime~o2~c3a~c3a~c3prime bb13 0.0 1.3768 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c3a~o2~c3a~c3a~c3a 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c3a~o2~c3a~c3a~c3a mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c3a~o2~c3a~c3a~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c3a~o2~c3a~c3a~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c3a~o2~c3a~c3a~c3a aat 0.0 123.4200 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2e~c3a~c3a~c3a~o2~c3a~c3a~c3a bb13 0.0 1.3768 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~si4~o2~c3a~c3a~si4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~si4~o2~c3a~c3a~si4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~si4~o2~c3a~c3a~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~si4~o2~c3a~c3a~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~si4~o2~c3a~c3a~si4 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~si4~o2~c3a~c3a~si4 bb13 0.0 1.3768 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~p4=~o2~c3a~c3a~p4= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~p4=~o2~c3a~c3a~p4= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~p4=~o2~c3a~c3a~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~p4=~o2~c3a~c3a~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~p4=~o2~c3a~c3a~p4= aat 0.0 123.4200 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~p4=~o2~c3a~c3a~p4= bb13 0.0 1.3768 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2h~o2~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2h~o2~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2h~o2~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2h~o2~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2h~o2~c3a~c3a~o2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2h~o2~c3a~c3a~o2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2e~o2~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2e~o2~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2e~o2~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2e~o2~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2e~o2~c3a~c3a~o2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2e~o2~c3a~c3a~o2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2~o2~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2~o2~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2~o2~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2~o2~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2~o2~c3a~c3a~o2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~o2~o2~c3a~c3a~o2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n3o~o2~c3a~c3a~n3o 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n3o~o2~c3a~c3a~n3o mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n3o~o2~c3a~c3a~n3o ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n3o~o2~c3a~c3a~n3o at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n3o~o2~c3a~c3a~n3o aat 0.0 123.4200 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n3o~o2~c3a~c3a~n3o bb13 0.0 1.3768 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n3m~o2~c3a~c3a~n3m 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n3m~o2~c3a~c3a~n3m mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n3m~o2~c3a~c3a~n3m ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n3m~o2~c3a~c3a~n3m at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n3m~o2~c3a~c3a~n3m aat 0.0 123.4200 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n3m~o2~c3a~c3a~n3m bb13 0.0 1.3768 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n2=~o2~c3a~c3a~n2= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n2=~o2~c3a~c3a~n2= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n2=~o2~c3a~c3a~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n2=~o2~c3a~c3a~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n2=~o2~c3a~c3a~n2= aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~n2=~o2~c3a~c3a~n2= bb13 0.0 1.3768 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~h1~o2~c3a~c3a~h1 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~h1~o2~c3a~c3a~h1 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~h1~o2~c3a~c3a~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~h1~o2~c3a~c3a~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~h1~o2~c3a~c3a~h1 aat 0.0 123.4200 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~h1~o2~c3a~c3a~h1 bb13 0.0 1.3768 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c4~o2~c3a~c3a~c4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c4~o2~c3a~c3a~c4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c4~o2~c3a~c3a~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c4~o2~c3a~c3a~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c4~o2~c3a~c3a~c4 aat 0.0 123.4200 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c4~o2~c3a~c3a~c4 bb13 0.0 1.3768 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c3prime~o2~c3a~c3a~c3prime 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c3prime~o2~c3a~c3a~c3prime mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c3prime~o2~c3a~c3a~c3prime ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c3prime~o2~c3a~c3a~c3prime at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c3prime~o2~c3a~c3a~c3prime aat 0.0 123.4200 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c3prime~o2~c3a~c3a~c3prime bb13 0.0 1.3768 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c3a~o2~c3a~c3a~c3a 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c3a~o2~c3a~c3a~c3a mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c3a~o2~c3a~c3a~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c3a~o2~c3a~c3a~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c3a~o2~c3a~c3a~c3a aat 0.0 123.4200 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~o2~c3a~c3a~c3a~o2~c3a~c3a~c3a bb13 0.0 1.3768 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~si4~n3o~c3a~c3a~si4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~si4~n3o~c3a~c3a~si4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~si4~n3o~c3a~c3a~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~si4~n3o~c3a~c3a~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~si4~n3o~c3a~c3a~si4 aat 0.0 118.8000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~si4~n3o~c3a~c3a~si4 bb13 0.0 1.4300 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~p4=~n3o~c3a~c3a~p4= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~p4=~n3o~c3a~c3a~p4= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~p4=~n3o~c3a~c3a~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~p4=~n3o~c3a~c3a~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~p4=~n3o~c3a~c3a~p4= aat 0.0 118.8000 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~p4=~n3o~c3a~c3a~p4= bb13 0.0 1.4300 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2h~n3o~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2h~n3o~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2h~n3o~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2h~n3o~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2h~n3o~c3a~c3a~o2 aat 0.0 118.8000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2h~n3o~c3a~c3a~o2 bb13 0.0 1.4300 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2e~n3o~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2e~n3o~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2e~n3o~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2e~n3o~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2e~n3o~c3a~c3a~o2 aat 0.0 118.8000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2e~n3o~c3a~c3a~o2 bb13 0.0 1.4300 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2~n3o~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2~n3o~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2~n3o~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2~n3o~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2~n3o~c3a~c3a~o2 aat 0.0 118.8000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~o2~n3o~c3a~c3a~o2 bb13 0.0 1.4300 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n3o~n3o~c3a~c3a~n3o 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n3o~n3o~c3a~c3a~n3o mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n3o~n3o~c3a~c3a~n3o ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n3o~n3o~c3a~c3a~n3o at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n3o~n3o~c3a~c3a~n3o aat 0.0 118.8000 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n3o~n3o~c3a~c3a~n3o bb13 0.0 1.4300 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n3m~n3o~c3a~c3a~n3m 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n3m~n3o~c3a~c3a~n3m mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n3m~n3o~c3a~c3a~n3m ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n3m~n3o~c3a~c3a~n3m at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n3m~n3o~c3a~c3a~n3m aat 0.0 118.8000 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n3m~n3o~c3a~c3a~n3m bb13 0.0 1.4300 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n2=~n3o~c3a~c3a~n2= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n2=~n3o~c3a~c3a~n2= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n2=~n3o~c3a~c3a~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n2=~n3o~c3a~c3a~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n2=~n3o~c3a~c3a~n2= aat 0.0 118.8000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~n2=~n3o~c3a~c3a~n2= bb13 0.0 1.4300 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~h1~n3o~c3a~c3a~h1 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~h1~n3o~c3a~c3a~h1 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~h1~n3o~c3a~c3a~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~h1~n3o~c3a~c3a~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~h1~n3o~c3a~c3a~h1 aat 0.0 118.8000 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~h1~n3o~c3a~c3a~h1 bb13 0.0 1.4300 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c4~n3o~c3a~c3a~c4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c4~n3o~c3a~c3a~c4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c4~n3o~c3a~c3a~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c4~n3o~c3a~c3a~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c4~n3o~c3a~c3a~c4 aat 0.0 118.8000 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c4~n3o~c3a~c3a~c4 bb13 0.0 1.4300 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c3prime~n3o~c3a~c3a~c3prime 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c3prime~n3o~c3a~c3a~c3prime mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c3prime~n3o~c3a~c3a~c3prime ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c3prime~n3o~c3a~c3a~c3prime at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c3prime~n3o~c3a~c3a~c3prime aat 0.0 118.8000 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c3prime~n3o~c3a~c3a~c3prime bb13 0.0 1.4300 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c3a~n3o~c3a~c3a~c3a 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c3a~n3o~c3a~c3a~c3a mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c3a~n3o~c3a~c3a~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c3a~n3o~c3a~c3a~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c3a~n3o~c3a~c3a~c3a aat 0.0 118.8000 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3o~c3a~c3a~c3a~n3o~c3a~c3a~c3a bb13 0.0 1.4300 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~si4~n3m~c3a~c3a~si4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~si4~n3m~c3a~c3a~si4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~si4~n3m~c3a~c3a~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~si4~n3m~c3a~c3a~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~si4~n3m~c3a~c3a~si4 aat 0.0 120.7640 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~si4~n3m~c3a~c3a~si4 bb13 0.0 1.3950 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~p4=~n3m~c3a~c3a~p4= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~p4=~n3m~c3a~c3a~p4= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~p4=~n3m~c3a~c3a~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~p4=~n3m~c3a~c3a~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~p4=~n3m~c3a~c3a~p4= aat 0.0 120.7640 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~p4=~n3m~c3a~c3a~p4= bb13 0.0 1.3950 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2h~n3m~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2h~n3m~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2h~n3m~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2h~n3m~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2h~n3m~c3a~c3a~o2 aat 0.0 120.7640 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2h~n3m~c3a~c3a~o2 bb13 0.0 1.3950 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2e~n3m~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2e~n3m~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2e~n3m~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2e~n3m~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2e~n3m~c3a~c3a~o2 aat 0.0 120.7640 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2e~n3m~c3a~c3a~o2 bb13 0.0 1.3950 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2~n3m~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2~n3m~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2~n3m~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2~n3m~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2~n3m~c3a~c3a~o2 aat 0.0 120.7640 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~o2~n3m~c3a~c3a~o2 bb13 0.0 1.3950 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n3o~n3m~c3a~c3a~n3o 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n3o~n3m~c3a~c3a~n3o mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n3o~n3m~c3a~c3a~n3o ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n3o~n3m~c3a~c3a~n3o at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n3o~n3m~c3a~c3a~n3o aat 0.0 120.7640 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n3o~n3m~c3a~c3a~n3o bb13 0.0 1.3950 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n3m~n3m~c3a~c3a~n3m 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n3m~n3m~c3a~c3a~n3m mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n3m~n3m~c3a~c3a~n3m ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n3m~n3m~c3a~c3a~n3m at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n3m~n3m~c3a~c3a~n3m aat 0.0 120.7640 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n3m~n3m~c3a~c3a~n3m bb13 0.0 1.3950 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n2=~n3m~c3a~c3a~n2= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n2=~n3m~c3a~c3a~n2= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n2=~n3m~c3a~c3a~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n2=~n3m~c3a~c3a~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n2=~n3m~c3a~c3a~n2= aat 0.0 120.7640 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~n2=~n3m~c3a~c3a~n2= bb13 0.0 1.3950 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~h1~n3m~c3a~c3a~h1 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~h1~n3m~c3a~c3a~h1 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~h1~n3m~c3a~c3a~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~h1~n3m~c3a~c3a~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~h1~n3m~c3a~c3a~h1 aat 0.0 120.7640 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~h1~n3m~c3a~c3a~h1 bb13 0.0 1.3950 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c4~n3m~c3a~c3a~c4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c4~n3m~c3a~c3a~c4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c4~n3m~c3a~c3a~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c4~n3m~c3a~c3a~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c4~n3m~c3a~c3a~c4 aat 0.0 120.7640 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c4~n3m~c3a~c3a~c4 bb13 0.0 1.3950 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c3prime~n3m~c3a~c3a~c3prime 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c3prime~n3m~c3a~c3a~c3prime mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c3prime~n3m~c3a~c3a~c3prime ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c3prime~n3m~c3a~c3a~c3prime at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c3prime~n3m~c3a~c3a~c3prime aat 0.0 120.7640 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c3prime~n3m~c3a~c3a~c3prime bb13 0.0 1.3950 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c3a~n3m~c3a~c3a~c3a 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c3a~n3m~c3a~c3a~c3a mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c3a~n3m~c3a~c3a~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c3a~n3m~c3a~c3a~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c3a~n3m~c3a~c3a~c3a aat 0.0 120.7640 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n3m~c3a~c3a~c3a~n3m~c3a~c3a~c3a bb13 0.0 1.3950 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~si4~n2=~c3a~c3a~si4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~si4~n2=~c3a~c3a~si4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~si4~n2=~c3a~c3a~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~si4~n2=~c3a~c3a~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~si4~n2=~c3a~c3a~si4 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~si4~n2=~c3a~c3a~si4 bb13 0.0 1.4000 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~p4=~n2=~c3a~c3a~p4= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~p4=~n2=~c3a~c3a~p4= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~p4=~n2=~c3a~c3a~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~p4=~n2=~c3a~c3a~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~p4=~n2=~c3a~c3a~p4= aat 0.0 120.0000 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~p4=~n2=~c3a~c3a~p4= bb13 0.0 1.4000 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2h~n2=~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2h~n2=~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2h~n2=~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2h~n2=~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2h~n2=~c3a~c3a~o2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2h~n2=~c3a~c3a~o2 bb13 0.0 1.4000 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2e~n2=~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2e~n2=~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2e~n2=~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2e~n2=~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2e~n2=~c3a~c3a~o2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2e~n2=~c3a~c3a~o2 bb13 0.0 1.4000 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2~n2=~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2~n2=~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2~n2=~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2~n2=~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2~n2=~c3a~c3a~o2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~o2~n2=~c3a~c3a~o2 bb13 0.0 1.4000 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n3o~n2=~c3a~c3a~n3o 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n3o~n2=~c3a~c3a~n3o mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n3o~n2=~c3a~c3a~n3o ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n3o~n2=~c3a~c3a~n3o at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n3o~n2=~c3a~c3a~n3o aat 0.0 120.0000 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n3o~n2=~c3a~c3a~n3o bb13 0.0 1.4000 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n3m~n2=~c3a~c3a~n3m 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n3m~n2=~c3a~c3a~n3m mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n3m~n2=~c3a~c3a~n3m ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n3m~n2=~c3a~c3a~n3m at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n3m~n2=~c3a~c3a~n3m aat 0.0 120.0000 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n3m~n2=~c3a~c3a~n3m bb13 0.0 1.4000 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n2=~n2=~c3a~c3a~n2= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n2=~n2=~c3a~c3a~n2= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n2=~n2=~c3a~c3a~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n2=~n2=~c3a~c3a~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n2=~n2=~c3a~c3a~n2= aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~n2=~n2=~c3a~c3a~n2= bb13 0.0 1.4000 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~h1~n2=~c3a~c3a~h1 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~h1~n2=~c3a~c3a~h1 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~h1~n2=~c3a~c3a~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~h1~n2=~c3a~c3a~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~h1~n2=~c3a~c3a~h1 aat 0.0 120.0000 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~h1~n2=~c3a~c3a~h1 bb13 0.0 1.4000 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c4~n2=~c3a~c3a~c4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c4~n2=~c3a~c3a~c4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c4~n2=~c3a~c3a~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c4~n2=~c3a~c3a~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c4~n2=~c3a~c3a~c4 aat 0.0 120.0000 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c4~n2=~c3a~c3a~c4 bb13 0.0 1.4000 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c3prime~n2=~c3a~c3a~c3prime 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c3prime~n2=~c3a~c3a~c3prime mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c3prime~n2=~c3a~c3a~c3prime ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c3prime~n2=~c3a~c3a~c3prime at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c3prime~n2=~c3a~c3a~c3prime aat 0.0 120.0000 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c3prime~n2=~c3a~c3a~c3prime bb13 0.0 1.4000 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c3a~n2=~c3a~c3a~c3a 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c3a~n2=~c3a~c3a~c3a mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c3a~n2=~c3a~c3a~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c3a~n2=~c3a~c3a~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c3a~n2=~c3a~c3a~c3a aat 0.0 120.0000 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~n2=~c3a~c3a~c3a~n2=~c3a~c3a~c3a bb13 0.0 1.4000 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~si4~h1~c3a~c3a~si4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~si4~h1~c3a~c3a~si4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~si4~h1~c3a~c3a~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~si4~h1~c3a~c3a~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~si4~h1~c3a~c3a~si4 aat 0.0 117.9400 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~si4~h1~c3a~c3a~si4 bb13 0.0 1.0982 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~p4=~h1~c3a~c3a~p4= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~p4=~h1~c3a~c3a~p4= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~p4=~h1~c3a~c3a~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~p4=~h1~c3a~c3a~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~p4=~h1~c3a~c3a~p4= aat 0.0 117.9400 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~p4=~h1~c3a~c3a~p4= bb13 0.0 1.0982 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2h~h1~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2h~h1~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2h~h1~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2h~h1~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2h~h1~c3a~c3a~o2 aat 0.0 117.9400 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2h~h1~c3a~c3a~o2 bb13 0.0 1.0982 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2e~h1~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2e~h1~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2e~h1~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2e~h1~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2e~h1~c3a~c3a~o2 aat 0.0 117.9400 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2e~h1~c3a~c3a~o2 bb13 0.0 1.0982 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2~h1~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2~h1~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2~h1~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2~h1~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2~h1~c3a~c3a~o2 aat 0.0 117.9400 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~o2~h1~c3a~c3a~o2 bb13 0.0 1.0982 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n3o~h1~c3a~c3a~n3o 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n3o~h1~c3a~c3a~n3o mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n3o~h1~c3a~c3a~n3o ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n3o~h1~c3a~c3a~n3o at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n3o~h1~c3a~c3a~n3o aat 0.0 117.9400 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n3o~h1~c3a~c3a~n3o bb13 0.0 1.0982 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n3m~h1~c3a~c3a~n3m 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n3m~h1~c3a~c3a~n3m mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n3m~h1~c3a~c3a~n3m ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n3m~h1~c3a~c3a~n3m at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n3m~h1~c3a~c3a~n3m aat 0.0 117.9400 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n3m~h1~c3a~c3a~n3m bb13 0.0 1.0982 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n2=~h1~c3a~c3a~n2= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n2=~h1~c3a~c3a~n2= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n2=~h1~c3a~c3a~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n2=~h1~c3a~c3a~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n2=~h1~c3a~c3a~n2= aat 0.0 117.9400 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~n2=~h1~c3a~c3a~n2= bb13 0.0 1.0982 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~h1~h1~c3a~c3a~h1 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~h1~h1~c3a~c3a~h1 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~h1~h1~c3a~c3a~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~h1~h1~c3a~c3a~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~h1~h1~c3a~c3a~h1 aat 0.0 117.9400 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~h1~h1~c3a~c3a~h1 bb13 0.0 1.0982 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c4~h1~c3a~c3a~c4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c4~h1~c3a~c3a~c4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c4~h1~c3a~c3a~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c4~h1~c3a~c3a~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c4~h1~c3a~c3a~c4 aat 0.0 117.9400 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c4~h1~c3a~c3a~c4 bb13 0.0 1.0982 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c3prime~h1~c3a~c3a~c3prime 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c3prime~h1~c3a~c3a~c3prime mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c3prime~h1~c3a~c3a~c3prime ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c3prime~h1~c3a~c3a~c3prime at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c3prime~h1~c3a~c3a~c3prime aat 0.0 117.9400 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c3prime~h1~c3a~c3a~c3prime bb13 0.0 1.0982 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c3a~h1~c3a~c3a~c3a 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c3a~h1~c3a~c3a~c3a mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c3a~h1~c3a~c3a~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c3a~h1~c3a~c3a~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c3a~h1~c3a~c3a~c3a aat 0.0 117.9400 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~h1~c3a~c3a~c3a~h1~c3a~c3a~c3a bb13 0.0 1.0982 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~si4~c4~c3a~c3a~si4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~si4~c4~c3a~c3a~si4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~si4~c4~c3a~c3a~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~si4~c4~c3a~c3a~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~si4~c4~c3a~c3a~si4 aat 0.0 120.0500 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~si4~c4~c3a~c3a~si4 bb13 0.0 1.5010 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~p4=~c4~c3a~c3a~p4= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~p4=~c4~c3a~c3a~p4= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~p4=~c4~c3a~c3a~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~p4=~c4~c3a~c3a~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~p4=~c4~c3a~c3a~p4= aat 0.0 120.0500 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~p4=~c4~c3a~c3a~p4= bb13 0.0 1.5010 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2h~c4~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2h~c4~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2h~c4~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2h~c4~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2h~c4~c3a~c3a~o2 aat 0.0 120.0500 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2h~c4~c3a~c3a~o2 bb13 0.0 1.5010 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2e~c4~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2e~c4~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2e~c4~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2e~c4~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2e~c4~c3a~c3a~o2 aat 0.0 120.0500 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2e~c4~c3a~c3a~o2 bb13 0.0 1.5010 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2~c4~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2~c4~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2~c4~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2~c4~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2~c4~c3a~c3a~o2 aat 0.0 120.0500 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~o2~c4~c3a~c3a~o2 bb13 0.0 1.5010 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n3o~c4~c3a~c3a~n3o 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n3o~c4~c3a~c3a~n3o mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n3o~c4~c3a~c3a~n3o ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n3o~c4~c3a~c3a~n3o at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n3o~c4~c3a~c3a~n3o aat 0.0 120.0500 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n3o~c4~c3a~c3a~n3o bb13 0.0 1.5010 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n3m~c4~c3a~c3a~n3m 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n3m~c4~c3a~c3a~n3m mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n3m~c4~c3a~c3a~n3m ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n3m~c4~c3a~c3a~n3m at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n3m~c4~c3a~c3a~n3m aat 0.0 120.0500 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n3m~c4~c3a~c3a~n3m bb13 0.0 1.5010 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n2=~c4~c3a~c3a~n2= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n2=~c4~c3a~c3a~n2= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n2=~c4~c3a~c3a~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n2=~c4~c3a~c3a~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n2=~c4~c3a~c3a~n2= aat 0.0 120.0500 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~n2=~c4~c3a~c3a~n2= bb13 0.0 1.5010 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~h1~c4~c3a~c3a~h1 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~h1~c4~c3a~c3a~h1 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~h1~c4~c3a~c3a~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~h1~c4~c3a~c3a~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~h1~c4~c3a~c3a~h1 aat 0.0 120.0500 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~h1~c4~c3a~c3a~h1 bb13 0.0 1.5010 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c4~c4~c3a~c3a~c4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c4~c4~c3a~c3a~c4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c4~c4~c3a~c3a~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c4~c4~c3a~c3a~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c4~c4~c3a~c3a~c4 aat 0.0 120.0500 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c4~c4~c3a~c3a~c4 bb13 0.0 1.5010 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c3prime~c4~c3a~c3a~c3prime 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c3prime~c4~c3a~c3a~c3prime mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c3prime~c4~c3a~c3a~c3prime ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c3prime~c4~c3a~c3a~c3prime at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c3prime~c4~c3a~c3a~c3prime aat 0.0 120.0500 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c3prime~c4~c3a~c3a~c3prime bb13 0.0 1.5010 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a aat 0.0 120.0500 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a bb13 0.0 1.5010 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~si4~c3prime~c3a~c3a~si4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~si4~c3prime~c3a~c3a~si4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~si4~c3prime~c3a~c3a~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~si4~c3prime~c3a~c3a~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~si4~c3prime~c3a~c3a~si4 aat 0.0 116.0640 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~si4~c3prime~c3a~c3a~si4 bb13 0.0 1.4890 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~p4=~c3prime~c3a~c3a~p4= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~p4=~c3prime~c3a~c3a~p4= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~p4=~c3prime~c3a~c3a~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~p4=~c3prime~c3a~c3a~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~p4=~c3prime~c3a~c3a~p4= aat 0.0 116.0640 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~p4=~c3prime~c3a~c3a~p4= bb13 0.0 1.4890 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2h~c3prime~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2h~c3prime~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2h~c3prime~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2h~c3prime~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2h~c3prime~c3a~c3a~o2 aat 0.0 116.0640 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2h~c3prime~c3a~c3a~o2 bb13 0.0 1.4890 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2e~c3prime~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2e~c3prime~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2e~c3prime~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2e~c3prime~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2e~c3prime~c3a~c3a~o2 aat 0.0 116.0640 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2e~c3prime~c3a~c3a~o2 bb13 0.0 1.4890 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2~c3prime~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2~c3prime~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2~c3prime~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2~c3prime~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2~c3prime~c3a~c3a~o2 aat 0.0 116.0640 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~o2~c3prime~c3a~c3a~o2 bb13 0.0 1.4890 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n3o~c3prime~c3a~c3a~n3o 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n3o~c3prime~c3a~c3a~n3o mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n3o~c3prime~c3a~c3a~n3o ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n3o~c3prime~c3a~c3a~n3o at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n3o~c3prime~c3a~c3a~n3o aat 0.0 116.0640 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n3o~c3prime~c3a~c3a~n3o bb13 0.0 1.4890 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n3m~c3prime~c3a~c3a~n3m 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n3m~c3prime~c3a~c3a~n3m mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n3m~c3prime~c3a~c3a~n3m ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n3m~c3prime~c3a~c3a~n3m at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n3m~c3prime~c3a~c3a~n3m aat 0.0 116.0640 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n3m~c3prime~c3a~c3a~n3m bb13 0.0 1.4890 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n2=~c3prime~c3a~c3a~n2= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n2=~c3prime~c3a~c3a~n2= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n2=~c3prime~c3a~c3a~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n2=~c3prime~c3a~c3a~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n2=~c3prime~c3a~c3a~n2= aat 0.0 116.0640 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~n2=~c3prime~c3a~c3a~n2= bb13 0.0 1.4890 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1 aat 0.0 116.0640 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1 bb13 0.0 1.4890 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c4~c3prime~c3a~c3a~c4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c4~c3prime~c3a~c3a~c4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c4~c3prime~c3a~c3a~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c4~c3prime~c3a~c3a~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c4~c3prime~c3a~c3a~c4 aat 0.0 116.0640 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c4~c3prime~c3a~c3a~c4 bb13 0.0 1.4890 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c3prime~c3prime~c3a~c3a~c3prime 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c3prime~c3prime~c3a~c3a~c3prime mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c3prime~c3prime~c3a~c3a~c3prime ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c3prime~c3prime~c3a~c3a~c3prime at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c3prime~c3prime~c3a~c3a~c3prime aat 0.0 116.0640 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c3prime~c3prime~c3a~c3a~c3prime bb13 0.0 1.4890 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c3a~c3prime~c3a~c3a~c3a 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c3a~c3prime~c3a~c3a~c3a mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c3a~c3prime~c3a~c3a~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c3a~c3prime~c3a~c3a~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c3a~c3prime~c3a~c3a~c3a aat 0.0 116.0640 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3prime~c3a~c3a~c3a~c3prime~c3a~c3a~c3a bb13 0.0 1.4890 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 aat 0.0 118.9000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 bb13 0.0 1.4170 1.8634 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= aat 0.0 118.9000 120.0010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= bb13 0.0 1.4170 1.7890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2h~c3a~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2h~c3a~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2h~c3a~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2h~c3a~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2h~c3a~c3a~c3a~o2 aat 0.0 118.9000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2h~c3a~c3a~c3a~o2 bb13 0.0 1.4170 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2e~c3a~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2e~c3a~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2e~c3a~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2e~c3a~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2e~c3a~c3a~c3a~o2 aat 0.0 118.9000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2e~c3a~c3a~c3a~o2 bb13 0.0 1.4170 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 aat 0.0 118.9000 123.4200 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 bb13 0.0 1.4170 1.3768 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o aat 0.0 118.9000 118.8000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m aat 0.0 118.9000 120.7640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m bb13 0.0 1.4170 1.3950 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n2=~c3a~c3a~c3a~n2= 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n2=~c3a~c3a~c3a~n2= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n2=~c3a~c3a~c3a~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n2=~c3a~c3a~c3a~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n2=~c3a~c3a~c3a~n2= aat 0.0 118.9000 120.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~n2=~c3a~c3a~c3a~n2= bb13 0.0 1.4170 1.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 aat 0.0 118.9000 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 bb13 0.0 1.4170 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 aat 0.0 118.9000 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 bb13 0.0 1.4170 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime aat 0.0 118.9000 116.0640 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime bb13 0.0 1.4170 1.4890 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a aat 0.0 118.9000 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~c3a~c3a~X~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a bb13 0.0 1.4170 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:X~si4~c3a~c3a~o2z~si4~c3a~c3a~o2z~si4~c3a~c3a 0.0000 0.0 0.0000 0.0 -0.0231 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~c3a~c3a~o2z~si4~c3a~c3a~o2z~si4~c3a~c3a mbt 0.0 0.0 0.0 1.8634 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~c3a~c3a~o2z~si4~c3a~c3a~o2z~si4~c3a~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.4170 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~c3a~c3a~o2z~si4~c3a~c3a~o2z~si4~c3a~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 114.9060 120.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~c3a~c3a~o2z~si4~c3a~c3a~o2z~si4~c3a~c3a aat 0.0 114.9060 120.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~c3a~c3a~o2z~si4~c3a~c3a~o2z~si4~c3a~c3a bb13 0.0 1.6400 1.4170 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~c3a~c3a~h1~si4~c3a~c3a~h1~si4~c3a~c3a 0.0000 0.0 0.0000 0.0 -0.0231 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~c3a~c3a~h1~si4~c3a~c3a~h1~si4~c3a~c3a mbt 0.0 0.0 0.0 1.8634 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~c3a~c3a~h1~si4~c3a~c3a~h1~si4~c3a~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4170 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~c3a~c3a~h1~si4~c3a~c3a~h1~si4~c3a~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 109.5932 120.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~c3a~c3a~h1~si4~c3a~c3a~h1~si4~c3a~c3a aat 0.0 109.5932 120.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:X~si4~c3a~c3a~h1~si4~c3a~c3a~h1~si4~c3a~c3a bb13 0.0 1.4783 1.4170 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c3prime~n3m~c3prime~o1~X~X~X~X~X~X~X~X -0.4066 0.0 1.2513 0.0 -0.7507 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~n3m~c3prime~o1~X~X~X~X~X~X~X~X mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~n3m~c3prime~o1~X~X~X~X~X~X~X~X ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~n3m~c3prime~o1~X~X~X~X~X~X~X~X at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~n3m~c3prime~o1~X~X~X~X~X~X~X~X aat 0.0 120.0 120.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~n3m~c3prime~o1~X~X~X~X~X~X~X~X bb13 0.0 1.0 1.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~c4~n3o~o1=~X~X~X~X~X~X~X~X 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~c4~n3o~o1=~X~X~X~X~X~X~X~X mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~c4~n3o~o1=~X~X~X~X~X~X~X~X ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~c4~n3o~o1=~X~X~X~X~X~X~X~X at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~c4~n3o~o1=~X~X~X~X~X~X~X~X aat 0.0 120.0 120.0 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~c4~n3o~o1=~X~X~X~X~X~X~X~X bb13 0.0 1.0 1.0 # (ver=1.0, ref=6) dihedral_coeff @dihedral:h1~o2~p4=~o2~X~X~X~X~X~X~X~X 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~o2~X~X~X~X~X~X~X~X mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~o2~X~X~X~X~X~X~X~X ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~o2~X~X~X~X~X~X~X~X at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~o2~X~X~X~X~X~X~X~X aat 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~o2~X~X~X~X~X~X~X~X bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~n2=~X~X~X~X~X~X~X~X 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~n2=~X~X~X~X~X~X~X~X mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~n2=~X~X~X~X~X~X~X~X ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~n2=~X~X~X~X~X~X~X~X at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~n2=~X~X~X~X~X~X~X~X aat 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~n2=~X~X~X~X~X~X~X~X bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~h1~X~X~X~X~X~X~X~X 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~h1~X~X~X~X~X~X~X~X mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~h1~X~X~X~X~X~X~X~X ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~h1~X~X~X~X~X~X~X~X at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~h1~X~X~X~X~X~X~X~X aat 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2~p4=~h1~X~X~X~X~X~X~X~X bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~o2~X~X~X~X~X~X~X~X 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~o2~X~X~X~X~X~X~X~X mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~o2~X~X~X~X~X~X~X~X ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~o2~X~X~X~X~X~X~X~X at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~o2~X~X~X~X~X~X~X~X aat 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~o2~X~X~X~X~X~X~X~X bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~n2=~X~X~X~X~X~X~X~X 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~n2=~X~X~X~X~X~X~X~X mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~n2=~X~X~X~X~X~X~X~X ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~n2=~X~X~X~X~X~X~X~X at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~n2=~X~X~X~X~X~X~X~X aat 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~n2=~X~X~X~X~X~X~X~X bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~h1~X~X~X~X~X~X~X~X 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~h1~X~X~X~X~X~X~X~X mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~h1~X~X~X~X~X~X~X~X ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~h1~X~X~X~X~X~X~X~X at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~h1~X~X~X~X~X~X~X~X aat 0.0 120.0 120.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n3~p4=~h1~X~X~X~X~X~X~X~X bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~o2z~si4~o2z~X~X~X~X~X~X~X~X 0.0000 0.0 0.0000 0.0 -0.0500 0.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~o2z~si4~o2z~X~X~X~X~X~X~X~X mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~o2z~si4~o2z~X~X~X~X~X~X~X~X ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~o2z~si4~o2z~X~X~X~X~X~X~X~X at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~o2z~si4~o2z~X~X~X~X~X~X~X~X aat 0.0 120.0 120.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~o2z~si4~o2z~X~X~X~X~X~X~X~X bb13 0.0 1.0 1.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~o2z~si4~h1~X~X~X~X~X~X~X~X 0.0000 0.0 0.0000 0.0 -0.0500 0.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~o2z~si4~h1~X~X~X~X~X~X~X~X mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~o2z~si4~h1~X~X~X~X~X~X~X~X ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~o2z~si4~h1~X~X~X~X~X~X~X~X at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~o2z~si4~h1~X~X~X~X~X~X~X~X aat 0.0 120.0 120.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~o2z~si4~h1~X~X~X~X~X~X~X~X bb13 0.0 1.0 1.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:c4~si4~o2z~h1~X~X~X~X~X~X~X~X 0.0000 0.0 0.0000 0.0 -0.0500 0.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:c4~si4~o2z~h1~X~X~X~X~X~X~X~X mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:c4~si4~o2z~h1~X~X~X~X~X~X~X~X ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:c4~si4~o2z~h1~X~X~X~X~X~X~X~X at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:c4~si4~o2z~h1~X~X~X~X~X~X~X~X aat 0.0 120.0 120.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:c4~si4~o2z~h1~X~X~X~X~X~X~X~X bb13 0.0 1.0 1.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:c4~c4~si4~si4~c4~c4~si4~si4~c4~c4~si4~si4 -0.3500 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~c4~si4~si4~c4~c4~si4~si4~c4~c4~si4~si4 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~c4~si4~si4~c4~c4~si4~si4~c4~c4~si4~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~c4~si4~si4~c4~c4~si4~si4~c4~c4~si4~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~c4~si4~si4~c4~c4~si4~si4~c4~c4~si4~si4 aat 0.0 112.6700 113.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c4~c4~si4~si4~c4~c4~si4~si4~c4~c4~si4~si4 bb13 0.0 1.5300 2.3384 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c3a~c3a~si4~h1~c3a~c3a~si4~h1~c3a~c3a~si4 0.0000 0.0 1.5093 0.0 0.0000 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c3a~c3a~si4~h1~c3a~c3a~si4~h1~c3a~c3a~si4 mbt 0.0000 6.2168 0.0000 1.4170 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c3a~c3a~si4~h1~c3a~c3a~si4~h1~c3a~c3a~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.8634 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c3a~c3a~si4~h1~c3a~c3a~si4~h1~c3a~c3a~si4 at 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000 117.9400 120.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c3a~c3a~si4~h1~c3a~c3a~si4~h1~c3a~c3a~si4 aat 0.0 117.9400 120.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c3a~c3a~si4~h1~c3a~c3a~si4~h1~c3a~c3a~si4 bb13 0.0 1.0982 1.8634 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c3a~c3a~c3a~si4~c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 0.0000 0.0 4.3270 0.0 0.0000 0.0 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c3a~c3a~c3a~si4~c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 mbt 0.0000 11.1576 0.0000 1.4170 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c3a~c3a~c3a~si4~c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.8634 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c3a~c3a~c3a~si4~c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 at 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000 118.9000 120.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c3a~c3a~c3a~si4~c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 aat 0.0 118.9000 120.0000 # (ver=1.0, ref=10) dihedral_coeff @dihedral:c3a~c3a~c3a~si4~c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 bb13 0.0 1.4170 1.8634 # (ver=1.0, ref=10) dihedral_coeff @dihedral:h1~c4~c4~n2z~h1~c4~c4~n2z~h1~c4~c4~n2z 0.0000 0.0 0.0000 0.0 -0.2259 0.0 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~c4~c4~n2z~h1~c4~c4~n2z~h1~c4~c4~n2z mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~c4~c4~n2z~h1~c4~c4~n2z~h1~c4~c4~n2z ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4814 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~c4~c4~n2z~h1~c4~c4~n2z~h1~c4~c4~n2z at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.9900 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~c4~c4~n2z~h1~c4~c4~n2z~h1~c4~c4~n2z aat 0.0 110.7700 110.9900 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~c4~c4~n2z~h1~c4~c4~n2z~h1~c4~c4~n2z bb13 0.0 1.1010 1.4814 # (ver=1.0, ref=9) dihedral_coeff @dihedral:c4~c4~n2z~n2t~c4~c4~n2z~n2t~c4~c4~n2z~n2t 0.0000 0.0 0.0000 0.0 -0.2021 0.0 # (ver=1.0, ref=9) dihedral_coeff @dihedral:c4~c4~n2z~n2t~c4~c4~n2z~n2t~c4~c4~n2z~n2t mbt 0.0 0.0 0.0 1.4814 # (ver=1.0, ref=9) dihedral_coeff @dihedral:c4~c4~n2z~n2t~c4~c4~n2z~n2t~c4~c4~n2z~n2t ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.2343 # (ver=1.0, ref=9) dihedral_coeff @dihedral:c4~c4~n2z~n2t~c4~c4~n2z~n2t~c4~c4~n2z~n2t at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 113.5017 # (ver=1.0, ref=9) dihedral_coeff @dihedral:c4~c4~n2z~n2t~c4~c4~n2z~n2t~c4~c4~n2z~n2t aat 0.0 110.9900 113.5017 # (ver=1.0, ref=9) dihedral_coeff @dihedral:c4~c4~n2z~n2t~c4~c4~n2z~n2t~c4~c4~n2z~n2t bb13 0.0 1.5300 1.2343 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~c4~n2z~n2t~h1~c4~n2z~n2t~h1~c4~n2z~n2t 0.0000 0.0 0.0000 0.0 -0.2181 0.0 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~c4~n2z~n2t~h1~c4~n2z~n2t~h1~c4~n2z~n2t mbt 0.0 0.0 0.0 1.4814 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~c4~n2z~n2t~h1~c4~n2z~n2t~h1~c4~n2z~n2t ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.2343 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~c4~n2z~n2t~h1~c4~n2z~n2t~h1~c4~n2z~n2t at 0.0 0.0 0.0 0.0 0.0 0.0 107.9744 113.5017 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~c4~n2z~n2t~h1~c4~n2z~n2t~h1~c4~n2z~n2t aat 0.0 107.9744 113.5017 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~c4~n2z~n2t~h1~c4~n2z~n2t~h1~c4~n2z~n2t bb13 0.0 1.1010 1.2343 # (ver=1.0, ref=9) dihedral_coeff @dihedral:c4~n2z~n2t~n1t~c4~n2z~n2t~n1t~c4~n2z~n2t~n1t 0.0000 0.0 0.0000 0.0 -0.1823 0.0 # (ver=1.0, ref=9) dihedral_coeff @dihedral:c4~n2z~n2t~n1t~c4~n2z~n2t~n1t~c4~n2z~n2t~n1t mbt 0.0 0.0 0.0 1.2343 # (ver=1.0, ref=9) dihedral_coeff @dihedral:c4~n2z~n2t~n1t~c4~n2z~n2t~n1t~c4~n2z~n2t~n1t ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.1354 # (ver=1.0, ref=9) dihedral_coeff @dihedral:c4~n2z~n2t~n1t~c4~n2z~n2t~n1t~c4~n2z~n2t~n1t at 0.0 0.0 0.0 0.0 0.0 0.0 113.5017 171.6211 # (ver=1.0, ref=9) dihedral_coeff @dihedral:c4~n2z~n2t~n1t~c4~n2z~n2t~n1t~c4~n2z~n2t~n1t aat 0.0 113.5017 171.6211 # (ver=1.0, ref=9) dihedral_coeff @dihedral:c4~n2z~n2t~n1t~c4~n2z~n2t~n1t~c4~n2z~n2t~n1t bb13 0.0 1.4814 1.1354 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~n2z~n2t~n1t~h1~n2z~n2t~n1t~h1~n2z~n2t~n1t 0.0000 0.0 0.0000 0.0 -0.2637 0.0 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~n2z~n2t~n1t~h1~n2z~n2t~n1t~h1~n2z~n2t~n1t mbt 0.0 0.0 0.0 1.2343 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~n2z~n2t~n1t~h1~n2z~n2t~n1t~h1~n2z~n2t~n1t ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0221 1.1354 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~n2z~n2t~n1t~h1~n2z~n2t~n1t~h1~n2z~n2t~n1t at 0.0 0.0 0.0 0.0 0.0 0.0 110.0345 171.6211 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~n2z~n2t~n1t~h1~n2z~n2t~n1t~h1~n2z~n2t~n1t aat 0.0 110.0345 171.6211 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~n2z~n2t~n1t~h1~n2z~n2t~n1t~h1~n2z~n2t~n1t bb13 0.0 1.0221 1.1354 # (ver=1.0, ref=9) dihedral_coeff @dihedral:h1~c3a~c3a~n3m~h1~c3a~c3a~n3m~h1~c3a~c3a~n3m 0.0000 0.0 3.4040 0.0 0.0000 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c3a~c3a~n3m~h1~c3a~c3a~n3m~h1~c3a~c3a~n3m mbt 0.0000 5.2012 0.0000 1.4170 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c3a~c3a~n3m~h1~c3a~c3a~n3m~h1~c3a~c3a~n3m ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3950 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c3a~c3a~n3m~h1~c3a~c3a~n3m~h1~c3a~c3a~n3m at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.7640 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c3a~c3a~n3m~h1~c3a~c3a~n3m~h1~c3a~c3a~n3m aat 0.0 117.9400 120.7640 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c3a~c3a~n3m~h1~c3a~c3a~n3m~h1~c3a~c3a~n3m bb13 0.0 1.0982 1.3950 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c4~c3prime~o2~h1~c4~c3prime~o2e~h1~c4~c3prime~o2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c4~c3prime~o2~h1~c4~c3prime~o2e~h1~c4~c3prime~o2 mbt -13.7686 -2.5959 1.1934 1.5140 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c4~c3prime~o2~h1~c4~c3prime~o2e~h1~c4~c3prime~o2 ebt 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099 1.1010 1.3750 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c4~c3prime~o2~h1~c4~c3prime~o2e~h1~c4~c3prime~o2 at -0.0071 0.8005 13.2959 0.1212 1.4427 -0.0241 107.8594 100.3182 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c4~c3prime~o2~h1~c4~c3prime~o2e~h1~c4~c3prime~o2 aat -13.9734 107.8594 100.3182 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c4~c3prime~o2~h1~c4~c3prime~o2e~h1~c4~c3prime~o2 bb13 0.0 1.1010 1.3750 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c4~c3prime~o1=~h1~c4~c3prime~o1=~h1~c4~c3prime~o1= 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c4~c3prime~o1=~h1~c4~c3prime~o1=~h1~c4~c3prime~o1= mbt 0.0000 0.0000 -1.0000 1.5140 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c4~c3prime~o1=~h1~c4~c3prime~o1=~h1~c4~c3prime~o1= ebt 2.9036 0.5307 0.1439 0.0536 0.0354 0.3853 1.1010 1.2160 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c4~c3prime~o1=~h1~c4~c3prime~o1=~h1~c4~c3prime~o1= at 0.0800 0.3339 14.4728 -0.2083 0.7308 -2.0667 107.8594 119.3000 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c4~c3prime~o1=~h1~c4~c3prime~o1=~h1~c4~c3prime~o1= aat -23.1923 107.8594 119.3000 # (ver=1.0, ref=7) dihedral_coeff @dihedral:h1~c4~c3prime~o1=~h1~c4~c3prime~o1=~h1~c4~c3prime~o1= bb13 0.0 1.1010 1.2160 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~o2~c3prime~o1=~c4~o2e~c3prime~o1=~c4~o2~c3prime~o1= 0.8905 0.0 3.2644 0.0 0.2646 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~o2~c3prime~o1=~c4~o2e~c3prime~o1=~c4~o2~c3prime~o1= mbt 0.4552 7.3091 0.2842 1.3750 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~o2~c3prime~o1=~c4~o2e~c3prime~o1=~c4~o2~c3prime~o1= ebt 0.0882 -2.4309 -0.7426 -4.2421 10.1102 1.6824 1.4200 1.2160 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~o2~c3prime~o1=~c4~o2e~c3prime~o1=~c4~o2~c3prime~o1= at -0.0327 1.0059 2.3573 1.9052 2.7261 5.9732 109.0000 118.9855 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~o2~c3prime~o1=~c4~o2e~c3prime~o1=~c4~o2~c3prime~o1= aat -32.9368 109.0000 118.9855 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~o2~c3prime~o1=~c4~o2e~c3prime~o1=~c4~o2~c3prime~o1= bb13 0.0 1.4200 1.2160 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~o2~c3prime~c4~c4~o2e~c3prime~c4~c4~o2~c3prime~c4 -2.5594 0.0 2.2013 0.0 0.0325 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~o2~c3prime~c4~c4~o2e~c3prime~c4~c4~o2~c3prime~c4 mbt 0.0 0.0 0.0 1.3750 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~o2~c3prime~c4~c4~o2e~c3prime~c4~c4~o2~c3prime~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5140 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~o2~c3prime~c4~c4~o2e~c3prime~c4~c4~o2~c3prime~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 109.0000 100.3182 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~o2~c3prime~c4~c4~o2e~c3prime~c4~c4~o2~c3prime~c4 aat 0.0 109.0000 100.3182 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~o2~c3prime~c4~c4~o2e~c3prime~c4~c4~o2~c3prime~c4 bb13 0.0 1.4200 1.5140 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~n3m~c3prime~o1=~c3a~n3m~c3prime~o1=~c3a~n3m~c3prime~o1= 0.0000 0.0 2.0521 0.0 0.0000 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~n3m~c3prime~o1=~c3a~n3m~c3prime~o1=~c3a~n3m~c3prime~o1= mbt 0.0 0.0 0.0 1.3850 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~n3m~c3prime~o1=~c3a~n3m~c3prime~o1=~c3a~n3m~c3prime~o1= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.2160 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~n3m~c3prime~o1=~c3a~n3m~c3prime~o1=~c3a~n3m~c3prime~o1= at 0.0 0.0 0.0 0.0 0.0 0.0 120.0700 121.5420 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~n3m~c3prime~o1=~c3a~n3m~c3prime~o1=~c3a~n3m~c3prime~o1= aat 0.0 120.0700 121.5420 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~n3m~c3prime~o1=~c3a~n3m~c3prime~o1=~c3a~n3m~c3prime~o1= bb13 0.0 1.3950 1.2160 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m 0.0000 0.0 3.4040 0.0 0.0000 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m mbt 0.0000 5.2012 0.0000 1.4170 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3950 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.7640 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m aat 0.0 118.9000 120.7640 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m bb13 0.0 1.4170 1.3950 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3prime~o1=~c3a~c3a~c3prime~o1=~c3a~c3a~c3prime~o1= 0.0000 0.0 0.7800 0.0 0.0000 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3prime~o1=~c3a~c3a~c3prime~o1=~c3a~c3a~c3prime~o1= mbt 0.0000 2.4002 0.0000 1.4890 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3prime~o1=~c3a~c3a~c3prime~o1=~c3a~c3a~c3prime~o1= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.2160 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3prime~o1=~c3a~c3a~c3prime~o1=~c3a~c3a~c3prime~o1= at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 125.5320 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3prime~o1=~c3a~c3a~c3prime~o1=~c3a~c3a~c3prime~o1= aat 0.0 116.0640 125.5320 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3prime~o1=~c3a~c3a~c3prime~o1=~c3a~c3a~c3prime~o1= bb13 0.0 1.4170 1.2160 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~o2~c4~h1~c3prime~o2e~c4~h1~c3prime~o2~c4~h1 0.9513 0.0 0.1155 0.0 0.0000 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~o2~c4~h1~c3prime~o2e~c4~h1~c3prime~o2~c4~h1 mbt 7.7147 4.2557 -1.0118 1.4200 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~o2~c4~h1~c3prime~o2e~c4~h1~c3prime~o2~c4~h1 ebt 0.2282 2.2998 -0.4473 0.9589 0.9190 -0.6015 1.3750 1.1010 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~o2~c4~h1~c3prime~o2e~c4~h1~c3prime~o2~c4~h1 at 0.0971 -0.8699 -0.3142 -0.0401 2.8061 -0.4990 109.0000 108.7280 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~o2~c4~h1~c3prime~o2e~c4~h1~c3prime~o2~c4~h1 aat -13.1500 109.0000 108.7280 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~o2~c4~h1~c3prime~o2e~c4~h1~c3prime~o2~c4~h1 bb13 0.0 1.3750 1.1010 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~o2~c4~c4~c3prime~o2e~c4~c4~c3prime~o2~c4~c4 0.1302 0.0 -0.3250 0.0 0.1134 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~o2~c4~c4~c3prime~o2e~c4~c4~c3prime~o2~c4~c4 mbt 9.9416 2.6421 2.2333 1.4200 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~o2~c4~c4~c3prime~o2e~c4~c4~c3prime~o2~c4~c4 ebt 0.2560 0.8133 -0.0728 -1.2164 -0.1715 -0.0964 1.3750 1.5300 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~o2~c4~c4~c3prime~o2e~c4~c4~c3prime~o2~c4~c4 at 0.7229 -0.9159 -0.0890 -0.6765 1.4492 -0.4620 109.0000 111.2700 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~o2~c4~c4~c3prime~o2e~c4~c4~c3prime~o2~c4~c4 aat -15.7082 109.0000 111.2700 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~o2~c4~c4~c3prime~o2e~c4~c4~c3prime~o2~c4~c4 bb13 0.0 1.3750 1.5300 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~n3m~c3prime~c3a~c3a~n3m~c3prime~c3a~c3a~n3m~c3prime 0.0000 0.0 0.6500 0.0 0.0000 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~n3m~c3prime~c3a~c3a~n3m~c3prime~c3a~c3a~n3m~c3prime mbt 0.0 0.0 0.0 1.3950 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~n3m~c3prime~c3a~c3a~n3m~c3prime~c3a~c3a~n3m~c3prime ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3850 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~n3m~c3prime~c3a~c3a~n3m~c3prime~c3a~c3a~n3m~c3prime at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0700 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~n3m~c3prime~c3a~c3a~n3m~c3prime~c3a~c3a~n3m~c3prime aat 0.0 120.7640 120.0700 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~n3m~c3prime~c3a~c3a~n3m~c3prime~c3a~c3a~n3m~c3prime bb13 0.0 1.4170 1.3850 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1 0.0000 0.0 2.1670 0.0 0.0000 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.0982 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 117.9400 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1 aat 0.0 116.0640 117.9400 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1~c3prime~c3a~c3a~h1 bb13 0.0 1.4890 1.0982 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime 0.0000 0.0 4.6282 0.0 0.0000 0.0 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime mbt 0.0000 3.8762 0.0000 1.4170 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4890 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 116.0640 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime aat 0.0 118.9000 116.0640 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime bb13 0.0 1.4170 1.4890 # (ver=1.0, ref=7) dihedral_coeff @dihedral:c4~o2~n3o~o1=~c4~o2n~n3o~o1=~c4~o2n~n3o~o1= 0.0000 0.0 2.0000 0.0 0.0000 0.0 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~o2~n3o~o1=~c4~o2n~n3o~o1=~c4~o2n~n3o~o1= mbt 0.0 0.0 0.0 1.4020 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~o2~n3o~o1=~c4~o2n~n3o~o1=~c4~o2n~n3o~o1= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.2100 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~o2~n3o~o1=~c4~o2n~n3o~o1=~c4~o2n~n3o~o1= at 0.0000 0.0000 0.0000 0.0000 0.0000 -3.0000 108.5000 112.8000 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~o2~n3o~o1=~c4~o2n~n3o~o1=~c4~o2n~n3o~o1= aat 0.0 108.5000 112.8000 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~o2~n3o~o1=~c4~o2n~n3o~o1=~c4~o2n~n3o~o1= bb13 0.0 1.4350 1.2100 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~c4~o2~n3o~c4~c4~o2n~n3o~c4~c4~o2n~n3o 0.0000 0.0 -0.4000 0.0 -0.2000 0.0 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~c4~o2~n3o~c4~c4~o2n~n3o~c4~c4~o2n~n3o mbt 0.0 0.0 0.0 1.4350 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~c4~o2~n3o~c4~c4~o2n~n3o~c4~c4~o2n~n3o ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4020 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~c4~o2~n3o~c4~c4~o2n~n3o~c4~c4~o2n~n3o at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 108.5000 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~c4~o2~n3o~c4~c4~o2n~n3o~c4~c4~o2n~n3o aat 0.0 105.0000 108.5000 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c4~c4~o2~n3o~c4~c4~o2n~n3o~c4~c4~o2n~n3o bb13 0.0 1.5300 1.4020 # (ver=1.0, ref=6) dihedral_coeff @dihedral:h1~c4~n3o~o1=~h1~c4~n3o~o1=~h1~c4~n3o~o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=6) dihedral_coeff @dihedral:h1~c4~n3o~o1=~h1~c4~n3o~o1=~h1~c4~n3o~o1= mbt 0.0 0.0 0.0 1.4740 # (ver=1.0, ref=6) dihedral_coeff @dihedral:h1~c4~n3o~o1=~h1~c4~n3o~o1=~h1~c4~n3o~o1= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.2100 # (ver=1.0, ref=6) dihedral_coeff @dihedral:h1~c4~n3o~o1=~h1~c4~n3o~o1=~h1~c4~n3o~o1= at 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000 107.0000 117.5000 # (ver=1.0, ref=6) dihedral_coeff @dihedral:h1~c4~n3o~o1=~h1~c4~n3o~o1=~h1~c4~n3o~o1= aat -16.2615 107.0000 117.5000 # (ver=1.0, ref=6) dihedral_coeff @dihedral:h1~c4~n3o~o1=~h1~c4~n3o~o1=~h1~c4~n3o~o1= bb13 0.0 1.1010 1.2100 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c3a~c3a~n3o~o1=~c3a~c3a~n3o~o1=~c3a~c3a~n3o~o1= 0.0000 0.0 1.1600 0.0 0.0000 0.0 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c3a~c3a~n3o~o1=~c3a~c3a~n3o~o1=~c3a~c3a~n3o~o1= mbt 0.0 0.0 0.0 1.4300 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c3a~c3a~n3o~o1=~c3a~c3a~n3o~o1=~c3a~c3a~n3o~o1= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.2100 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c3a~c3a~n3o~o1=~c3a~c3a~n3o~o1=~c3a~c3a~n3o~o1= at 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000 118.8000 117.7000 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c3a~c3a~n3o~o1=~c3a~c3a~n3o~o1=~c3a~c3a~n3o~o1= aat -18.0436 118.8000 117.7000 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c3a~c3a~n3o~o1=~c3a~c3a~n3o~o1=~c3a~c3a~n3o~o1= bb13 0.0 1.4170 1.2100 # (ver=1.0, ref=6) dihedral_coeff @dihedral:h1~c3a~c3a~n3o~h1~c3a~c3a~n3o~h1~c3a~c3a~n3o 0.0000 0.0 2.9126 0.0 0.0000 0.0 # (ver=1.0, ref=6) dihedral_coeff @dihedral:h1~c3a~c3a~n3o~h1~c3a~c3a~n3o~h1~c3a~c3a~n3o mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=6) dihedral_coeff @dihedral:h1~c3a~c3a~n3o~h1~c3a~c3a~n3o~h1~c3a~c3a~n3o ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4300 # (ver=1.0, ref=6) dihedral_coeff @dihedral:h1~c3a~c3a~n3o~h1~c3a~c3a~n3o~h1~c3a~c3a~n3o at 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000 117.9400 118.8000 # (ver=1.0, ref=6) dihedral_coeff @dihedral:h1~c3a~c3a~n3o~h1~c3a~c3a~n3o~h1~c3a~c3a~n3o aat 2.1508 117.9400 118.8000 # (ver=1.0, ref=6) dihedral_coeff @dihedral:h1~c3a~c3a~n3o~h1~c3a~c3a~n3o~h1~c3a~c3a~n3o bb13 0.0 1.0982 1.4300 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o 0.0000 0.0 7.2124 0.0 0.0000 0.0 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o at 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000 118.9000 118.8000 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o aat -34.9681 118.9000 118.8000 # (ver=1.0, ref=6) dihedral_coeff @dihedral:c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=6) dihedral_coeff @dihedral:n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4= 1.8000 0.0 0.5000 0.0 2.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4= mbt 0.0000 0.0000 0.0000 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 125.0000 135.0000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4= aat 0.0 125.0000 135.0000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4=~n2=~p4= bb13 0.0 1.5980 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~p4=~n2=~p4=~h1~p4=~n2=~p4=~h1~p4=~n2=~p4= 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~p4=~n2=~p4=~h1~p4=~n2=~p4=~h1~p4=~n2=~p4= mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~p4=~n2=~p4=~h1~p4=~n2=~p4=~h1~p4=~n2=~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~p4=~n2=~p4=~h1~p4=~n2=~p4=~h1~p4=~n2=~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 110.0330 135.0000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~p4=~n2=~p4=~h1~p4=~n2=~p4=~h1~p4=~n2=~p4= aat 0.0 110.0330 135.0000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~p4=~n2=~p4=~h1~p4=~n2=~p4=~h1~p4=~n2=~p4= bb13 0.0 1.4300 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n2=~p4=~o2~h1~n2=~p4=~o2~h1~n2=~p4=~o2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n2=~p4=~o2~h1~n2=~p4=~o2~h1~n2=~p4=~o2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n2=~p4=~o2~h1~n2=~p4=~o2~h1~n2=~p4=~o2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n2=~p4=~o2~h1~n2=~p4=~o2~h1~n2=~p4=~o2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 112.2150 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n2=~p4=~o2~h1~n2=~p4=~o2~h1~n2=~p4=~o2 aat 0.0 120.0000 112.2150 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n2=~p4=~o2~h1~n2=~p4=~o2~h1~n2=~p4=~o2 bb13 0.0 1.0310 1.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n2=~p4=~h1~h1~n2=~p4=~h1~h1~n2=~p4=~h1 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n2=~p4=~h1~h1~n2=~p4=~h1~h1~n2=~p4=~h1 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n2=~p4=~h1~h1~n2=~p4=~h1~h1~n2=~p4=~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.4300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n2=~p4=~h1~h1~n2=~p4=~h1~h1~n2=~p4=~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 110.0330 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n2=~p4=~h1~h1~n2=~p4=~h1~h1~n2=~p4=~h1 aat -3.7880 120.0000 110.0330 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~n2=~p4=~h1~h1~n2=~p4=~h1~h1~n2=~p4=~h1 bb13 0.0 1.0310 1.4300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~p4=~n2=~h1~c4~p4=~n2=~h1~c4~p4=~n2=~h1 0.0000 0.0 0.0000 0.0 -0.3690 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~p4=~n2=~h1~c4~p4=~n2=~h1~c4~p4=~n2=~h1 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~p4=~n2=~h1~c4~p4=~n2=~h1~c4~p4=~n2=~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8000 1.0310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~p4=~n2=~h1~c4~p4=~n2=~h1~c4~p4=~n2=~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 119.3000 120.0000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~p4=~n2=~h1~c4~p4=~n2=~h1~c4~p4=~n2=~h1 aat -11.1020 119.3000 120.0000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~p4=~n2=~h1~c4~p4=~n2=~h1~c4~p4=~n2=~h1 bb13 0.0 1.8000 1.0310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~p4=~n2=~h1~c3a~p4=~n2=~h1~c3a~p4=~n2=~h1 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~p4=~n2=~h1~c3a~p4=~n2=~h1~c3a~p4=~n2=~h1 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~p4=~n2=~h1~c3a~p4=~n2=~h1~c3a~p4=~n2=~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.0310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~p4=~n2=~h1~c3a~p4=~n2=~h1~c3a~p4=~n2=~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 109.6000 120.0000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~p4=~n2=~h1~c3a~p4=~n2=~h1~c3a~p4=~n2=~h1 aat 0.0 109.6000 120.0000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~p4=~n2=~h1~c3a~p4=~n2=~h1~c3a~p4=~n2=~h1 bb13 0.0 1.7890 1.0310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~p4=~n2=~h1~c4~p4=~n2=~h1~c4~p4=~n2= 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~p4=~n2=~h1~c4~p4=~n2=~h1~c4~p4=~n2= mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~p4=~n2=~h1~c4~p4=~n2=~h1~c4~p4=~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~p4=~n2=~h1~c4~p4=~n2=~h1~c4~p4=~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 119.3000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~p4=~n2=~h1~c4~p4=~n2=~h1~c4~p4=~n2= aat -19.9340 110.8860 119.3000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~p4=~n2=~h1~c4~p4=~n2=~h1~c4~p4=~n2= bb13 0.0 1.1010 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~p4=~h1~h1~c4~p4=~h1~h1~c4~p4=~h1 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~p4=~h1~h1~c4~p4=~h1~h1~c4~p4=~h1 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~p4=~h1~h1~c4~p4=~h1~h1~c4~p4=~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~p4=~h1~h1~c4~p4=~h1~h1~c4~p4=~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.9000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~p4=~h1~h1~c4~p4=~h1~h1~c4~p4=~h1 aat -16.0180 110.8860 102.9000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~p4=~h1~h1~c4~p4=~h1~h1~c4~p4=~h1 bb13 0.0 1.1010 1.4300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~p4=~c4~h1~c4~p4=~c4~h1~c4~p4=~c4~h1 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~p4=~c4~h1~c4~p4=~c4~h1~c4~p4=~c4~h1 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~p4=~c4~h1~c4~p4=~c4~h1~c4~p4=~c4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8000 1.1010 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~p4=~c4~h1~c4~p4=~c4~h1~c4~p4=~c4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 102.5000 110.8860 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~p4=~c4~h1~c4~p4=~c4~h1~c4~p4=~c4~h1 aat -25.5460 102.5000 110.8860 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~p4=~c4~h1~c4~p4=~c4~h1~c4~p4=~c4~h1 bb13 0.0 1.8000 1.1010 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~n2=~h1~h1~c4~n2=~h1~h1~c4~n2=~h1 1.2660 0.0 -0.7740 0.0 0.0380 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~n2=~h1~h1~c4~n2=~h1~h1~c4~n2=~h1 mbt -0.4140 -2.8620 0.0070 1.4740 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~n2=~h1~h1~c4~n2=~h1~h1~c4~n2=~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.0310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~n2=~h1~h1~c4~n2=~h1~h1~c4~n2=~h1 at -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090 107.4990 117.2000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~n2=~h1~h1~c4~n2=~h1~h1~c4~n2=~h1 aat -9.6280 107.4990 117.2000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~n2=~h1~h1~c4~n2=~h1~h1~c4~n2=~h1 bb13 0.0 1.1010 1.0310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~c4~n2=~h1~c4~c4~n2=~h1~c4~c4~n2=~h1 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~c4~n2=~h1~c4~c4~n2=~h1~c4~c4~n2=~h1 mbt -2.3800 2.5290 -0.7300 1.4740 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~c4~n2=~h1~c4~c4~n2=~h1~c4~c4~n2=~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.0310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~c4~n2=~h1~c4~c4~n2=~h1~c4~c4~n2=~h1 at -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440 117.3170 117.2000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~c4~n2=~h1~c4~c4~n2=~h1~c4~c4~n2=~h1 aat -8.8980 117.3170 117.2000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~c4~n2=~h1~c4~c4~n2=~h1~c4~c4~n2=~h1 bb13 0.0 1.5300 1.0310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~c4~n2=~h1~c4~c4~n2=~h1~c4~c4~n2= -0.1510 0.0 0.0100 0.0 -0.1860 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~c4~n2=~h1~c4~c4~n2=~h1~c4~c4~n2= mbt -3.5150 -2.2980 -1.2770 1.5300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~c4~n2=~h1~c4~c4~n2=~h1~c4~c4~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4740 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~c4~n2=~h1~c4~c4~n2=~h1~c4~c4~n2= at -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 110.7700 117.3170 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~c4~n2=~h1~c4~c4~n2=~h1~c4~c4~n2= aat -27.5060 110.7700 117.3170 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~c4~n2=~h1~c4~c4~n2=~h1~c4~c4~n2= bb13 0.0 1.1010 1.4740 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~c4~c4~n2=~c4~c4~c4~n2=~c4~c4~c4~n2= 0.0970 0.0 0.0720 0.0 -0.2580 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~c4~c4~n2=~c4~c4~c4~n2=~c4~c4~c4~n2= mbt 0.0000 0.0000 0.0000 1.5300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~c4~c4~n2=~c4~c4~c4~n2=~c4~c4~c4~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4740 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~c4~c4~n2=~c4~c4~c4~n2=~c4~c4~c4~n2= at -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 112.6700 117.3170 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~c4~c4~n2=~c4~c4~c4~n2=~c4~c4~c4~n2= aat 0.0000 112.6700 117.3170 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c4~c4~c4~n2=~c4~c4~c4~n2=~c4~c4~c4~n2= bb13 0.0 1.5300 1.4740 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2= -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2= mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2= at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 109.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2= aat 0.0 120.0010 109.6000 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2=~c3a~c3a~p4=~n2= bb13 0.0 1.4170 1.5980 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~p4=~h1~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~p4=~h1~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~p4=~h1~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~p4=~h1~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 108.2310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~p4=~h1~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1 aat 0.0 120.0010 108.2310 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~p4=~h1~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1~c3a~c3a~p4= 0.0000 0.0 2.2700 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1~c3a~c3a~p4= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1~c3a~c3a~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1~c3a~c3a~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0010 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1~c3a~c3a~p4= aat 0.0 117.9400 120.0010 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c3a~c3a~p4=~h1~c3a~c3a~p4=~h1~c3a~c3a~p4= bb13 0.0 1.0982 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= 0.0000 0.0 5.4770 0.0 0.0000 0.0 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0010 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= aat 0.0 118.9000 120.0010 # (ver=1.0, ref=4) dihedral_coeff @dihedral:c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= bb13 0.0 1.4170 1.7890 # (ver=1.0, ref=4) dihedral_coeff @dihedral:h1~c4~o2~h1~h1~c4~o2h~h1~h1~c4~o2~h1 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~o2~h1~h1~c4~o2h~h1~h1~c4~o2~h1 mbt 0.0000 0.9241 -0.5889 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~o2~h1~h1~c4~o2h~h1~h1~c4~o2~h1 ebt -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 1.1010 0.9494 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~o2~h1~h1~c4~o2h~h1~h1~c4~o2~h1 at -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 108.7280 105.8000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~o2~h1~h1~c4~o2h~h1~h1~c4~o2~h1 aat -10.5093 108.7280 105.8000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~o2~h1~h1~c4~o2h~h1~h1~c4~o2~h1 bb13 0.0 1.1010 0.9494 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~o2~c4~h1~c4~o2h~c4~h1~c4~o2~c4~h1 0.5302 0.0 0.0000 0.0 -0.3966 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~o2~c4~h1~c4~o2h~c4~h1~c4~o2~c4~h1 mbt -6.8007 -4.6546 -1.4101 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~o2~c4~h1~c4~o2h~c4~h1~c4~o2~c4~h1 ebt -0.1620 0.1564 -1.1408 -0.6054 1.3339 0.9648 1.4200 1.1010 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~o2~c4~h1~c4~o2h~c4~h1~c4~o2~c4~h1 at -0.6653 0.4340 -0.7777 0.5144 1.6393 -1.8234 104.5000 108.7280 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~o2~c4~h1~c4~o2h~c4~h1~c4~o2~c4~h1 aat -16.4438 104.5000 108.7280 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~o2~c4~h1~c4~o2h~c4~h1~c4~o2~c4~h1 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~o2~c4~h1~c4~o2e~c4~h1~c4~o2~c4~h1 0.5302 0.0 0.0000 0.0 -0.3966 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~o2~c4~h1~c4~o2e~c4~h1~c4~o2~c4~h1 mbt -6.8007 -4.6546 -1.4101 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~o2~c4~h1~c4~o2e~c4~h1~c4~o2~c4~h1 ebt -0.1620 0.1564 -1.1408 -0.6054 1.3339 0.9648 1.4200 1.1010 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~o2~c4~h1~c4~o2e~c4~h1~c4~o2~c4~h1 at -0.6653 0.4340 -0.7777 0.5144 1.6393 -1.8234 104.5000 108.7280 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~o2~c4~h1~c4~o2e~c4~h1~c4~o2~c4~h1 aat -16.4438 104.5000 108.7280 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~o2~c4~h1~c4~o2e~c4~h1~c4~o2~c4~h1 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~o2~c4~h1~c3a~o2h~c4~h1~c3a~o2~c4~h1 0.9513 0.0 0.1155 0.0 0.0720 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~o2~c4~h1~c3a~o2h~c4~h1~c3a~o2~c4~h1 mbt 0.0 0.0 0.0 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~o2~c4~h1~c3a~o2h~c4~h1~c3a~o2~c4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.1010 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~o2~c4~h1~c3a~o2h~c4~h1~c3a~o2~c4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 102.9695 108.7280 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~o2~c4~h1~c3a~o2h~c4~h1~c3a~o2~c4~h1 aat 0.0 102.9695 108.7280 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~o2~c4~h1~c3a~o2h~c4~h1~c3a~o2~c4~h1 bb13 0.0 1.3768 1.1010 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~o2~c4~h1~c3a~o2e~c4~h1~c3a~o2~c4~h1 0.9513 0.0 0.1155 0.0 0.0720 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~o2~c4~h1~c3a~o2e~c4~h1~c3a~o2~c4~h1 mbt 0.0 0.0 0.0 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~o2~c4~h1~c3a~o2e~c4~h1~c3a~o2~c4~h1 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.1010 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~o2~c4~h1~c3a~o2e~c4~h1~c3a~o2~c4~h1 at 0.0 0.0 0.0 0.0 0.0 0.0 102.9695 108.7280 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~o2~c4~h1~c3a~o2e~c4~h1~c3a~o2~c4~h1 aat 0.0 102.9695 108.7280 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~o2~c4~h1~c3a~o2e~c4~h1~c3a~o2~c4~h1 bb13 0.0 1.3768 1.1010 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~h1~c4~c4~o2h~h1~c4~c4~o2~h1 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~h1~c4~c4~o2h~h1~c4~c4~o2~h1 mbt 1.2472 0.0000 0.7485 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~h1~c4~c4~o2h~h1~c4~c4~o2~h1 ebt -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 1.5300 0.9494 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~h1~c4~c4~o2h~h1~c4~c4~o2~h1 at -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.2700 105.8000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~h1~c4~c4~o2h~h1~c4~c4~o2~h1 aat -12.1038 111.2700 105.8000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~h1~c4~c4~o2h~h1~c4~c4~o2~h1 bb13 0.0 1.5300 0.9494 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~c4~c4~c4~o2h~c4~c4~c4~o2~c4 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~c4~c4~c4~o2h~c4~c4~c4~o2~c4 mbt -5.9288 -2.7007 -0.3175 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~c4~c4~c4~o2h~c4~c4~c4~o2~c4 ebt -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~c4~c4~c4~o2h~c4~c4~c4~o2~c4 at -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~c4~c4~c4~o2h~c4~c4~c4~o2~c4 aat -19.0059 111.2700 104.5000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~c4~c4~c4~o2h~c4~c4~c4~o2~c4 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~c4~c4~c4~o2e~c4~c4~c4~o2~c4 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~c4~c4~c4~o2e~c4~c4~c4~o2~c4 mbt -5.9288 -2.7007 -0.3175 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~c4~c4~c4~o2e~c4~c4~c4~o2~c4 ebt -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~c4~c4~c4~o2e~c4~c4~c4~o2~c4 at -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~c4~c4~c4~o2e~c4~c4~c4~o2~c4 aat -19.0059 111.2700 104.5000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~o2~c4~c4~c4~o2e~c4~c4~c4~o2~c4 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2n~o2n~c4~c4~o2n 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2n~o2n~c4~c4~o2n mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2n~o2n~c4~c4~o2n ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4350 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2n~o2n~c4~c4~o2n at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 105.0000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2n~o2n~c4~c4~o2n aat -14.0484 105.0000 105.0000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2n~o2n~c4~c4~o2n bb13 0.0 1.4350 1.4350 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2h~o2n~c4~c4~o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2h~o2n~c4~c4~o2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2h~o2n~c4~c4~o2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2h~o2n~c4~c4~o2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2h~o2n~c4~c4~o2 aat -14.0484 105.0000 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2h~o2n~c4~c4~o2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2e~o2n~c4~c4~o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2e~o2n~c4~c4~o2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2e~o2n~c4~c4~o2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2e~o2n~c4~c4~o2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2e~o2n~c4~c4~o2 aat -14.0484 105.0000 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2n~c4~c4~o2e~o2n~c4~c4~o2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2n~o2~c4~c4~o2n 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2n~o2~c4~c4~o2n mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2n~o2~c4~c4~o2n ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4350 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2n~o2~c4~c4~o2n at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 105.0000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2n~o2~c4~c4~o2n aat -14.0484 111.2700 105.0000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2n~o2~c4~c4~o2n bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2h~o2~c4~c4~o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2h~o2~c4~c4~o2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2h~o2~c4~c4~o2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2h~o2~c4~c4~o2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2h~o2~c4~c4~o2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2h~o2~c4~c4~o2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2e~o2~c4~c4~o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2e~o2~c4~c4~o2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2e~o2~c4~c4~o2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2e~o2~c4~c4~o2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2e~o2~c4~c4~o2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2h~c4~c4~o2e~o2~c4~c4~o2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2n~o2~c4~c4~o2n 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2n~o2~c4~c4~o2n mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2n~o2~c4~c4~o2n ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4350 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2n~o2~c4~c4~o2n at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 105.0000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2n~o2~c4~c4~o2n aat -14.0484 111.2700 105.0000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2n~o2~c4~c4~o2n bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2h~o2~c4~c4~o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2h~o2~c4~c4~o2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2h~o2~c4~c4~o2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2h~o2~c4~c4~o2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2h~o2~c4~c4~o2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2h~o2~c4~c4~o2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2e~o2~c4~c4~o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2e~o2~c4~c4~o2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2e~o2~c4~c4~o2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2e~o2~c4~c4~o2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2e~o2~c4~c4~o2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2~c4~c4~o2~o2e~c4~c4~o2e~o2~c4~c4~o2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2n~h1~c4~c4~o2n -0.1435 0.0 0.2530 0.0 -0.0905 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2n~h1~c4~c4~o2n mbt -16.7975 -1.2296 -0.2750 1.5300 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2n~h1~c4~c4~o2n ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4350 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2n~h1~c4~c4~o2n at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 105.0000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2n~h1~c4~c4~o2n aat -20.2006 110.7700 105.0000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2n~h1~c4~c4~o2n bb13 0.0 1.1010 1.4350 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2h~h1~c4~c4~o2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2h~h1~c4~c4~o2 mbt -16.7975 -1.2296 -0.2750 1.5300 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2h~h1~c4~c4~o2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2h~h1~c4~c4~o2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2h~h1~c4~c4~o2 aat -20.2006 110.7700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2h~h1~c4~c4~o2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2e~h1~c4~c4~o2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2e~h1~c4~c4~o2 mbt -16.7975 -1.2296 -0.2750 1.5300 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2e~h1~c4~c4~o2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2e~h1~c4~c4~o2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2e~h1~c4~c4~o2 aat -20.2006 110.7700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c4~c4~o2~h1~c4~c4~o2e~h1~c4~c4~o2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2n~c4~c4~c4~o2n 0.7137 0.0 0.2660 0.0 -0.2545 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2n~c4~c4~c4~o2n mbt -21.8842 -7.6764 -0.6868 1.5300 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2n~c4~c4~c4~o2n ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4350 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2n~c4~c4~c4~o2n at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 105.0000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2n~c4~c4~c4~o2n aat -29.0420 112.6700 105.0000 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2n~c4~c4~c4~o2n bb13 0.0 1.5300 1.4350 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2h~c4~c4~c4~o2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2h~c4~c4~c4~o2 mbt -21.8842 -7.6764 -0.6868 1.5300 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2h~c4~c4~c4~o2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2h~c4~c4~c4~o2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2h~c4~c4~c4~o2 aat -29.0420 112.6700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2h~c4~c4~c4~o2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2e~c4~c4~c4~o2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2e~c4~c4~c4~o2 mbt -21.8842 -7.6764 -0.6868 1.5300 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2e~c4~c4~c4~o2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2e~c4~c4~c4~o2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2e~c4~c4~c4~o2 aat -29.0420 112.6700 111.2700 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c4~c4~c4~o2~c4~c4~c4~o2e~c4~c4~c4~o2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~c4~c3a~c3a~o2h~c4~c3a~c3a~o2~c4 0.0000 0.0 1.5000 0.0 0.0000 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~c4~c3a~c3a~o2h~c4~c3a~c3a~o2~c4 mbt 0.0 0.0 0.0 1.3768 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~c4~c3a~c3a~o2h~c4~c3a~c3a~o2~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~c4~c3a~c3a~o2h~c4~c3a~c3a~o2~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 102.9695 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~c4~c3a~c3a~o2h~c4~c3a~c3a~o2~c4 aat 0.0 123.4200 102.9695 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~c4~c3a~c3a~o2h~c4~c3a~c3a~o2~c4 bb13 0.0 1.4170 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~c4~c3a~c3a~o2e~c4~c3a~c3a~o2~c4 0.0000 0.0 1.5000 0.0 0.0000 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~c4~c3a~c3a~o2e~c4~c3a~c3a~o2~c4 mbt 0.0 0.0 0.0 1.3768 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~c4~c3a~c3a~o2e~c4~c3a~c3a~o2~c4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~c4~c3a~c3a~o2e~c4~c3a~c3a~o2~c4 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 102.9695 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~c4~c3a~c3a~o2e~c4~c3a~c3a~o2~c4 aat 0.0 123.4200 102.9695 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~c4~c3a~c3a~o2e~c4~c3a~c3a~o2~c4 bb13 0.0 1.4170 1.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:o2z~si4~o2z~si4~o2z~si4~o2z~si4~o2z~si4~o2z~si4 -0.2250 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:o2z~si4~o2z~si4~o2z~si4~o2z~si4~o2z~si4~o2z~si4 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) dihedral_coeff @dihedral:o2z~si4~o2z~si4~o2z~si4~o2z~si4~o2z~si4~o2z~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.6400 # (ver=1.0, ref=2) dihedral_coeff @dihedral:o2z~si4~o2z~si4~o2z~si4~o2z~si4~o2z~si4~o2z~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7000 159.0000 # (ver=1.0, ref=2) dihedral_coeff @dihedral:o2z~si4~o2z~si4~o2z~si4~o2z~si4~o2z~si4~o2z~si4 aat 0.0 110.7000 159.0000 # (ver=1.0, ref=2) dihedral_coeff @dihedral:o2z~si4~o2z~si4~o2z~si4~o2z~si4~o2z~si4~o2z~si4 bb13 0.0 1.6400 1.6400 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~si4~o2z~si4~h1~si4~o2z~si4~h1~si4~o2z~si4 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~si4~o2z~si4~h1~si4~o2z~si4~h1~si4~o2z~si4 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~si4~o2z~si4~h1~si4~o2z~si4~h1~si4~o2z~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.6400 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~si4~o2z~si4~h1~si4~o2z~si4~h1~si4~o2z~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 107.4000 159.0000 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~si4~o2z~si4~h1~si4~o2z~si4~h1~si4~o2z~si4 aat 0.0 107.4000 159.0000 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~si4~o2z~si4~h1~si4~o2z~si4~h1~si4~o2z~si4 bb13 0.0 1.4783 1.6400 # (ver=1.0, ref=2) dihedral_coeff @dihedral:c4~si4~o2z~si4~c4~si4~o2z~si4~c4~si4~o2z~si4 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) dihedral_coeff @dihedral:c4~si4~o2z~si4~c4~si4~o2z~si4~c4~si4~o2z~si4 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) dihedral_coeff @dihedral:c4~si4~o2z~si4~c4~si4~o2z~si4~c4~si4~o2z~si4 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.6400 # (ver=1.0, ref=2) dihedral_coeff @dihedral:c4~si4~o2z~si4~c4~si4~o2z~si4~c4~si4~o2z~si4 at 0.0 0.0 0.0 0.0 0.0 0.0 114.9060 159.0000 # (ver=1.0, ref=2) dihedral_coeff @dihedral:c4~si4~o2z~si4~c4~si4~o2z~si4~c4~si4~o2z~si4 aat 0.0 114.9060 159.0000 # (ver=1.0, ref=2) dihedral_coeff @dihedral:c4~si4~o2z~si4~c4~si4~o2z~si4~c4~si4~o2z~si4 bb13 0.0 1.8995 1.6400 # (ver=1.0, ref=2) dihedral_coeff @dihedral:h1~c4~c4~h1~h1~c4~c4~h1~h1~c4~c4~h1 -0.1432 0.0 0.0617 0.0 -0.1530 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:h1~c4~c4~h1~h1~c4~c4~h1~h1~c4~c4~h1 mbt -14.2610 -0.5322 -0.4864 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:h1~c4~c4~h1~h1~c4~c4~h1~h1~c4~c4~h1 ebt 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:h1~c4~c4~h1~h1~c4~c4~h1~h1~c4~c4~h1 at -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:h1~c4~c4~h1~h1~c4~c4~h1~h1~c4~c4~h1 aat -12.5640 110.7700 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:h1~c4~c4~h1~h1~c4~c4~h1~h1~c4~c4~h1 bb13 0.0 1.1010 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c4~c4~h1~c4~c4~c4~h1~c4~c4~c4~h1 0.0000 0.0 0.0316 0.0 -0.1681 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c4~c4~h1~c4~c4~c4~h1~c4~c4~c4~h1 mbt -14.8790 -3.6581 -0.3138 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c4~c4~h1~c4~c4~c4~h1~c4~c4~c4~h1 ebt 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c4~c4~h1~c4~c4~c4~h1~c4~c4~c4~h1 at -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c4~c4~h1~c4~c4~c4~h1~c4~c4~c4~h1 aat -16.1640 112.6700 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c4~c4~h1~c4~c4~c4~h1~c4~c4~c4~h1 bb13 0.0 1.5300 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c4~c4~c4~c4~c4~c4~c4~c4~c4~c4~c4 0.0000 0.0 0.0514 0.0 -0.1430 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c4~c4~c4~c4~c4~c4~c4~c4~c4~c4~c4 mbt -17.7870 -7.1877 0.0000 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c4~c4~c4~c4~c4~c4~c4~c4~c4~c4~c4 ebt -0.0732 0.0000 0.0000 -0.0732 0.0000 0.0000 1.5300 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c4~c4~c4~c4~c4~c4~c4~c4~c4~c4~c4 at 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.6700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c4~c4~c4~c4~c4~c4~c4~c4~c4~c4~c4 aat -22.0450 112.6700 112.6700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c4~c4~c4~c4~c4~c4~c4~c4~c4~c4~c4 bb13 0.0 1.5300 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c4~c4~h1~c3a~c4~c4~h1~c3a~c4~c4~h1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c4~c4~h1~c3a~c4~c4~h1~c3a~c4~c4~h1 mbt 0.0000 0.0000 0.0000 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c4~c4~h1~c3a~c4~c4~h1~c3a~c4~c4~h1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5010 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c4~c4~h1~c3a~c4~c4~h1~c3a~c4~c4~h1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.4000 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c4~c4~h1~c3a~c4~c4~h1~c3a~c4~c4~h1 aat 0.0 108.4000 110.7700 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c4~c4~h1~c3a~c4~c4~h1~c3a~c4~c4~h1 bb13 0.0 1.5010 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~c4~c3a~c3a~c4~c4~c3a~c3a~c4~c4 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~c4~c3a~c3a~c4~c4~c3a~c3a~c4~c4 mbt 0.0000 0.0000 0.0000 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~c4~c3a~c3a~c4~c4~c3a~c3a~c4~c4 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~c4~c3a~c3a~c4~c4~c3a~c3a~c4~c4 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.0500 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~c4~c3a~c3a~c4~c4~c3a~c3a~c4~c4 aat 0.0 120.0500 108.4000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~c4~c3a~c3a~c4~c4~c3a~c3a~c4~c4 bb13 0.0 1.4170 1.5300 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4~c3a -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4~c3a mbt 0.0 0.0 0.0 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4~c3a ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4~c3a at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 111.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4~c3a aat 0.0 120.0500 111.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4~c3a bb13 0.0 1.4170 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~o2~h1~c3a~c3a~o2h~h1~c3a~c3a~o2~h1 -0.6900 0.0 0.5097 0.0 0.0095 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~h1~c3a~c3a~o2h~h1~c3a~c3a~o2~h1 mbt 1.1580 3.2697 3.5132 1.3768 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~h1~c3a~c3a~o2h~h1~c3a~c3a~o2~h1 ebt 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323 1.4170 0.9494 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~h1~c3a~c3a~o2h~h1~c3a~c3a~o2~h1 at -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 123.4200 108.1900 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~h1~c3a~c3a~o2h~h1~c3a~c3a~o2~h1 aat -4.6072 123.4200 108.1900 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~o2~h1~c3a~c3a~o2h~h1~c3a~c3a~o2~h1 bb13 1.1590 1.4170 0.9494 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2h~h1~c3a~c3a~o2 0.0000 0.0 1.7234 0.0 0.0000 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2h~h1~c3a~c3a~o2 mbt 0.0000 5.5432 0.0000 1.4170 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2h~h1~c3a~c3a~o2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2h~h1~c3a~c3a~o2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2h~h1~c3a~c3a~o2 aat 4.2296 117.9400 123.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2h~h1~c3a~c3a~o2 bb13 -2.0517 1.0982 1.3768 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2e~h1~c3a~c3a~o2 0.0000 0.0 1.7234 0.0 0.0000 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2e~h1~c3a~c3a~o2 mbt 0.0000 5.5432 0.0000 1.4170 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2e~h1~c3a~c3a~o2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2e~h1~c3a~c3a~o2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2e~h1~c3a~c3a~o2 aat 4.2296 117.9400 123.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2e~h1~c3a~c3a~o2 bb13 -2.0517 1.0982 1.3768 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2~h1~c3a~c3a~o2 0.0000 0.0 1.7234 0.0 0.0000 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2~h1~c3a~c3a~o2 mbt 0.0000 5.5432 0.0000 1.4170 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2~h1~c3a~c3a~o2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2~h1~c3a~c3a~o2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2~h1~c3a~c3a~o2 aat 4.2296 117.9400 123.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:h1~c3a~c3a~o2~h1~c3a~c3a~o2~h1~c3a~c3a~o2 bb13 -2.0517 1.0982 1.3768 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2h~c3a~c3a~c3a~o2 0.0000 0.0 4.8498 0.0 0.0000 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2h~c3a~c3a~c3a~o2 mbt 0.0000 4.8255 0.0000 1.4170 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2h~c3a~c3a~c3a~o2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2h~c3a~c3a~c3a~o2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2h~c3a~c3a~c3a~o2 aat -21.0247 118.9000 123.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2h~c3a~c3a~c3a~o2 bb13 -2.2436 1.4170 1.3768 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2e~c3a~c3a~c3a~o2 0.0000 0.0 4.8498 0.0 0.0000 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2e~c3a~c3a~c3a~o2 mbt 0.0000 4.8255 0.0000 1.4170 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2e~c3a~c3a~c3a~o2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2e~c3a~c3a~c3a~o2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2e~c3a~c3a~c3a~o2 aat -21.0247 118.9000 123.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2e~c3a~c3a~c3a~o2 bb13 -2.2436 1.4170 1.3768 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 0.0000 0.0 4.8498 0.0 0.0000 0.0 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 mbt 0.0000 4.8255 0.0000 1.4170 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 aat -21.0247 118.9000 123.4200 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 bb13 -2.2436 1.4170 1.3768 # (ver=1.0, ref=3) dihedral_coeff @dihedral:c3a~c3a~c4~h1~c3a~c3a~c4~h1~c3a~c3a~c4~h1 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~h1~c3a~c3a~c4~h1~c3a~c3a~c4~h1 mbt -5.5679 1.4083 0.3010 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~h1~c3a~c3a~c4~h1~c3a~c3a~c4~h1 ebt -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000 1.4170 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~h1~c3a~c3a~c4~h1~c3a~c3a~c4~h1 at 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 120.0500 111.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~h1~c3a~c3a~c4~h1~c3a~c3a~c4~h1 aat -5.8888 120.0500 111.0000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c4~h1~c3a~c3a~c4~h1~c3a~c3a~c4~h1 bb13 -3.4826 1.4170 1.1010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:h1~c3a~c3a~h1~h1~c3a~c3a~h1~h1~c3a~c3a~h1 0.0000 0.0 2.3500 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:h1~c3a~c3a~h1~h1~c3a~c3a~h1~h1~c3a~c3a~h1 mbt 0.0000 4.8228 0.0000 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:h1~c3a~c3a~h1~h1~c3a~c3a~h1~h1~c3a~c3a~h1 ebt 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:h1~c3a~c3a~h1~h1~c3a~c3a~h1~h1~c3a~c3a~h1 at 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:h1~c3a~c3a~h1~h1~c3a~c3a~h1~h1~c3a~c3a~h1 aat 0.3598 117.9400 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:h1~c3a~c3a~h1~h1~c3a~c3a~h1~h1~c3a~c3a~h1 bb13 -1.7077 1.0982 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c3a~c3a~h1~c4~c3a~c3a~h1~c4~c3a~c3a~h1 0.0000 0.0 1.5590 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c3a~c3a~h1~c4~c3a~c3a~h1~c4~c3a~c3a~h1 mbt 0.0000 3.9421 0.0000 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c3a~c3a~h1~c4~c3a~c3a~h1~c4~c3a~c3a~h1 ebt 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 1.5010 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c3a~c3a~h1~c4~c3a~c3a~h1~c4~c3a~c3a~h1 at 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 120.0500 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c3a~c3a~h1~c4~c3a~c3a~h1~c4~c3a~c3a~h1 aat 4.4444 120.0500 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c4~c3a~c3a~h1~c4~c3a~c3a~h1~c4~c3a~c3a~h1 bb13 0.8743 1.5010 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~h1~c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 0.0000 0.0 3.9661 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~h1~c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 mbt 0.0000 -1.1521 0.0000 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~h1~c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 ebt 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 1.4170 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~h1~c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 at 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 118.9000 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~h1~c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 aat -4.8141 118.9000 117.9400 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~h1~c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 bb13 -6.2741 1.4170 1.0982 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 0.0000 0.0 4.4072 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 mbt 0.0000 9.1792 0.0000 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 ebt 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 1.4170 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 at 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 118.9000 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 aat -14.4097 118.9000 120.0500 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~c4~c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 bb13 2.5085 1.4170 1.5010 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a 8.3667 0.0 1.2000 0.0 0.0000 0.0 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a mbt 27.5989 -2.3120 0.0000 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a ebt -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a at 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a aat 0.0000 118.9000 118.9000 # (ver=1.0, ref=1) dihedral_coeff @dihedral:c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a bb13 53.0000 1.4170 1.4170 # (ver=1.0, ref=1) } # end of dihedral_coeff commands # --------------- Improper Interactions: --------------------- # -- Rules for generating (4-body) "improper" interactions: -- # ImproperType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3] write_once("Data Impropers By Type (cenJsortIKL)") { @improper:h1~si4~h1~si4~h1~si4~h1~si4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~asi4~d*~isi4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~asi4~d*~isi4 @improper:h1~si4~si4~si4~h1~si4~si4~si4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~asi4~d*~isi4 @atom:*~p*~b*~asi4~d*~isi4 @atom:*~p*~b*~asi4~d*~isi4 @improper:h1~si4~h1~h1~h1~si4~h1~h1 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~asi4~d*~isi4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~ah1~d*~ih1 @improper:c4~si4~h1~si4~c4~si4~h1~si4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~asi4~d*~isi4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~asi4~d*~isi4 @improper:c4~si4~si4~si4~c4~si4~si4~si4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~asi4~d*~isi4 @atom:*~p*~b*~asi4~d*~isi4 @atom:*~p*~b*~asi4~d*~isi4 @improper:c4~si4~h1~h1~c4~si4~h1~h1 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~asi4~d*~isi4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~ah1~d*~ih1 @improper:c4~si4~c4~si4~c4~si4~c4~si4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~asi4~d*~isi4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~asi4~d*~isi4 @improper:c4~si4~c4~h1~c4~si4~c4~h1 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~asi4~d*~isi4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ah1~d*~ih1 @improper:h1~c4~h1~si4~h1~c4~h1~si4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~asi4~d*~isi4 @improper:c3prime~c4~h1~h1~c3prime~c4~h1~h1 @atom:*~p*~b*~ac3prime~d*~ic3prime @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~ah1~d*~ih1 @improper:h1~c4~h1~n2=~h1~c4~h1~n2= @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~an2=~d*~in2= @improper:c4~c4~h1~n2=~c4~c4~h1~n2= @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~an2=~d*~in2= @improper:h1~c4~h1~o2~h1~c4~h1~o2 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~ao2~d*~io2 @improper:c4~c4~h1~o2~c4~c4~h1~o2 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~ao2~d*~io2 @improper:c4~c4~c4~o2~c4~c4~c4~o2 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ao2~d*~io2 @improper:h1~c4~h1~h1~h1~c4~h1~h1 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~ah1~d*~ih1 @improper:c4~c4~h1~h1~c4~c4~h1~h1 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~ah1~d*~ih1 @improper:c4~c4~c4~h1~c4~c4~c4~h1 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ah1~d*~ih1 @improper:c4~c4~c4~c4~c4~c4~c4~c4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ac4~d*~ic4 @improper:c3a~c4~h1~h1~c3a~c4~h1~h1 @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~ah1~d*~ih1 @improper:c3a~c4~c4~h1~c3a~c4~c4~h1 @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ah1~d*~ih1 @improper:c3a~o1=~c3prime~n3m~X~X~X~X @atom:*~p*~b*~a*~d*~ic3a @atom:*~p*~b*~a*~d*~io1= @atom:*~p*~b*~a*~d*~ic3prime @atom:*~p*~b*~a*~d*~in3m @improper:c3a~c3prime~c3prime~n3m~X~X~X~X @atom:*~p*~b*~a*~d*~ic3a @atom:*~p*~b*~a*~d*~ic3prime @atom:*~p*~b*~a*~d*~ic3prime @atom:*~p*~b*~a*~d*~in3m @improper:c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~asi4~d*~isi4 @improper:c4~c3prime~o1=~o2~c4~c3prime~o1=~o2 @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~ac3prime~d*~ic3prime @atom:*~p*~b*~ao1=~d*~io1= @atom:*~p*~b*~ao2~d*~io2 @improper:c3a~c3prime~n3m~o1=~c3a~c3prime~n3m~o1= @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3prime~d*~ic3prime @atom:*~p*~b*~an3m~d*~in3m @atom:*~p*~b*~ao1=~d*~io1= @improper:c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~an3m~d*~in3m @improper:c3a~n3m~c3prime~c3prime~c3a~n3m~c3prime~c3prime @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~an3m~d*~in3m @atom:*~p*~b*~ac3prime~d*~ic3prime @atom:*~p*~b*~ac3prime~d*~ic3prime @improper:c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3prime~d*~ic3prime @improper:o1=~n3o~o1=~o2~o1=~n3o~o1=~o2n @atom:*~p*~b*~ao1=~d*~io1= @atom:*~p*~b*~an3o~d*~in3o @atom:*~p*~b*~ao1=~d*~io1= @atom:*~p*~b*~ao2n~d*~io2 @improper:h1~n3o~o1=~o1=~h1~n3o~o1=~o1= @atom:*~p*~b*~ah1~d*~ih1 @atom:*~p*~b*~an3o~d*~in3o @atom:*~p*~b*~ao1=~d*~io1= @atom:*~p*~b*~ao1=~d*~io1= @improper:c4~n3o~o1=~o1=~c4~n3o~o1=~o1= @atom:*~p*~b*~ac4~d*~ic4 @atom:*~p*~b*~an3o~d*~in3o @atom:*~p*~b*~ao1=~d*~io1= @atom:*~p*~b*~ao1=~d*~io1= @improper:c3a~n3o~o1=~o1=~c3a~n3o~o1=~o1= @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~an3o~d*~in3o @atom:*~p*~b*~ao1=~d*~io1= @atom:*~p*~b*~ao1=~d*~io1= @improper:c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~an3o~d*~in3o @improper:c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ap4=~d*~ip4= @improper:c3a~c3a~c3a~n2=~c3a~c3a~c3a~n2= @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~an2=~d*~in2= @improper:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ao2~d*~io2 @improper:c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ah1~d*~ih1 @improper:c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac4~d*~ic4 @improper:c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a @atom:*~p*~b*~ac3a~d*~ic3a } # end of "Data Impropers By Type" section # ------- Improper Force Field Parameters: ------- # For an explanation of these parameters, visit: # http://lammps.sandia.gov/doc/improper_class2.html # Syntax: # improper_coeff ImproperTypeName ImproperStyle parameters... write_once("In Settings") { improper_coeff @improper:h1~si4~h1~si4~h1~si4~h1~si4 0.0 0.0 # (ver=1.0, ref=10) improper_coeff @improper:h1~si4~h1~si4~h1~si4~h1~si4 aa 0.0 0.0 1.6082 108.6051 112.0893 112.0893 # (ver=1.0, ref=10) improper_coeff @improper:h1~si4~si4~si4~h1~si4~si4~si4 0.0 0.0 # (ver=1.0, ref=10) improper_coeff @improper:h1~si4~si4~si4~h1~si4~si4~si4 aa 4.1996 0.0 4.1996 112.0893 112.0893 114.2676 # (ver=1.0, ref=10) improper_coeff @improper:h1~si4~h1~h1~h1~si4~h1~h1 0.0 0.0 # (ver=1.0, ref=10) improper_coeff @improper:h1~si4~h1~h1~h1~si4~h1~h1 aa 2.0665 2.0665 2.0665 108.6051 108.6051 108.6051 # (ver=1.0, ref=10) improper_coeff @improper:c4~si4~h1~si4~c4~si4~h1~si4 0.0 0.0 # (ver=1.0, ref=10) improper_coeff @improper:c4~si4~h1~si4~c4~si4~h1~si4 aa 0.0 0.0 -2.9623 112.0977 113.0000 112.0893 # (ver=1.0, ref=10) improper_coeff @improper:c4~si4~si4~si4~c4~si4~si4~si4 0.0 0.0 # (ver=1.0, ref=10) improper_coeff @improper:c4~si4~si4~si4~c4~si4~si4~si4 aa 4.5272 0.0 4.5272 113.0000 113.0000 114.2676 # (ver=1.0, ref=10) improper_coeff @improper:c4~si4~h1~h1~c4~si4~h1~h1 0.0 0.0 # (ver=1.0, ref=10) improper_coeff @improper:c4~si4~h1~h1~c4~si4~h1~h1 aa 4.4559 0.0 4.4559 112.0977 112.0977 108.6051 # (ver=1.0, ref=10) improper_coeff @improper:c4~si4~c4~si4~c4~si4~c4~si4 0.0 0.0 # (ver=1.0, ref=10) improper_coeff @improper:c4~si4~c4~si4~c4~si4~c4~si4 aa 0.0 0.0 2.0805 113.1855 113.0000 113.0000 # (ver=1.0, ref=10) improper_coeff @improper:c4~si4~c4~h1~c4~si4~c4~h1 0.0 0.0 # (ver=1.0, ref=10) improper_coeff @improper:c4~si4~c4~h1~c4~si4~c4~h1 aa 0.0 0.0 2.7963 113.1855 112.0977 112.0977 # (ver=1.0, ref=10) improper_coeff @improper:h1~c4~h1~si4~h1~c4~h1~si4 0.0 0.0 # (ver=1.0, ref=10) improper_coeff @improper:h1~c4~h1~si4~h1~c4~h1~si4 aa 0.0 0.0 2.2050 107.6600 112.0355 112.0355 # (ver=1.0, ref=10) improper_coeff @improper:c3prime~c4~h1~h1~c3prime~c4~h1~h1 0.0 0.0 # (ver=1.0, ref=7) improper_coeff @improper:c3prime~c4~h1~h1~c3prime~c4~h1~h1 aa 0.0 0.0 0.0 107.8594 107.8594 107.6600 # (ver=1.0, ref=7) improper_coeff @improper:h1~c4~h1~n2=~h1~c4~h1~n2= 0.0 0.0 # (ver=1.0, ref=7) improper_coeff @improper:h1~c4~h1~n2=~h1~c4~h1~n2= aa 0.0 0.0 -2.9470 107.6600 107.4990 107.4990 # (ver=1.0, ref=7) improper_coeff @improper:c4~c4~h1~n2=~c4~c4~h1~n2= 0.0 0.0 # (ver=1.0, ref=4) improper_coeff @improper:c4~c4~h1~n2=~c4~c4~h1~n2= aa 0.0 0.0 -1.3060 110.7700 117.3170 107.4990 # (ver=1.0, ref=4) improper_coeff @improper:h1~c4~h1~o2~h1~c4~h1~o2 0.0 0.0 # (ver=1.0, ref=3) improper_coeff @improper:h1~c4~h1~o2~h1~c4~h1~o2 aa 0.0 0.0 2.1283 107.6600 108.7280 108.7280 # (ver=1.0, ref=3) improper_coeff @improper:c4~c4~h1~o2~c4~c4~h1~o2 0.0 0.0 # (ver=1.0, ref=3) improper_coeff @improper:c4~c4~h1~o2~c4~c4~h1~o2 aa 0.0 0.0 0.1689 110.7700 111.2700 108.7280 # (ver=1.0, ref=3) improper_coeff @improper:c4~c4~c4~o2~c4~c4~c4~o2 0.0 0.0 # (ver=1.0, ref=3) improper_coeff @improper:c4~c4~c4~o2~c4~c4~c4~o2 aa 0.0 0.0 -3.5744 112.6700 111.2700 111.2700 # (ver=1.0, ref=3) improper_coeff @improper:h1~c4~h1~h1~h1~c4~h1~h1 0.0 0.0 # (ver=1.0, ref=1) improper_coeff @improper:h1~c4~h1~h1~h1~c4~h1~h1 aa -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 # (ver=1.0, ref=1) improper_coeff @improper:c4~c4~h1~h1~c4~c4~h1~h1 0.0 0.0 # (ver=1.0, ref=1) improper_coeff @improper:c4~c4~h1~h1~c4~c4~h1~h1 aa 0.2738 0.0 0.2738 110.7700 110.7700 107.6600 # (ver=1.0, ref=1) improper_coeff @improper:c4~c4~c4~h1~c4~c4~c4~h1 0.0 0.0 # (ver=1.0, ref=1) improper_coeff @improper:c4~c4~c4~h1~c4~c4~c4~h1 aa 0.0 0.0 0.1184 112.6700 110.7700 110.7700 # (ver=1.0, ref=1) improper_coeff @improper:c4~c4~c4~c4~c4~c4~c4~c4 0.0 0.0 # (ver=1.0, ref=1) improper_coeff @improper:c4~c4~c4~c4~c4~c4~c4~c4 aa -0.1729 -0.1729 -0.1729 112.6700 112.6700 112.6700 # (ver=1.0, ref=1) improper_coeff @improper:c3a~c4~h1~h1~c3a~c4~h1~h1 0.0 0.0 # (ver=1.0, ref=1) improper_coeff @improper:c3a~c4~h1~h1~c3a~c4~h1~h1 aa 2.3794 0.0 2.3794 111.0000 111.0000 107.6600 # (ver=1.0, ref=1) improper_coeff @improper:c3a~c4~c4~h1~c3a~c4~c4~h1 0.0 0.0 # (ver=1.0, ref=1) improper_coeff @improper:c3a~c4~c4~h1~c3a~c4~c4~h1 aa 0.0 0.0 1.0827 108.4000 111.0000 110.7700 # (ver=1.0, ref=1) improper_coeff @improper:c3a~o1=~c3prime~n3m~X~X~X~X 30.0000 -0.0 # (ver=1.0, ref=7) improper_coeff @improper:c3a~o1=~c3prime~n3m~X~X~X~X aa 0.0 0.0 0.0 120.0 120.0 120.0 # (ver=1.0, ref=7) improper_coeff @improper:c3a~c3prime~c3prime~n3m~X~X~X~X 0.0000 -0.0 # (ver=1.0, ref=7) improper_coeff @improper:c3a~c3prime~c3prime~n3m~X~X~X~X aa 0.0 0.0 0.0 120.0 120.0 120.0 # (ver=1.0, ref=7) improper_coeff @improper:c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 5.3654 0.0 # (ver=1.0, ref=10) improper_coeff @improper:c3a~c3a~c3a~si4~c3a~c3a~c3a~si4 aa 0.0 0.0 0.0 118.9000 120.0000 120.0000 # (ver=1.0, ref=10) improper_coeff @improper:c4~c3prime~o1=~o2~c4~c3prime~o1=~o2 46.9264 0.0 # (ver=1.0, ref=7) improper_coeff @improper:c4~c3prime~o1=~o2~c4~c3prime~o1=~o2 aa 0.0 0.0 0.0 119.3000 100.3182 118.9855 # (ver=1.0, ref=7) improper_coeff @improper:c3a~c3prime~n3m~o1=~c3a~c3prime~n3m~o1= 30.0000 -0.0 # (ver=1.0, ref=7) improper_coeff @improper:c3a~c3prime~n3m~o1=~c3a~c3prime~n3m~o1= aa 0.0 0.0 0.0 108.4400 125.5320 121.5420 # (ver=1.0, ref=7) improper_coeff @improper:c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m 17.0526 0.0 # (ver=1.0, ref=7) improper_coeff @improper:c3a~c3a~c3a~n3m~c3a~c3a~c3a~n3m aa 0.0 0.0 0.0 118.9000 120.7640 120.7640 # (ver=1.0, ref=7) improper_coeff @improper:c3a~n3m~c3prime~c3prime~c3a~n3m~c3prime~c3prime 0.0000 -0.0 # (ver=1.0, ref=7) improper_coeff @improper:c3a~n3m~c3prime~c3prime~c3a~n3m~c3prime~c3prime aa 0.0 0.0 0.0 120.0700 120.0700 121.9556 # (ver=1.0, ref=7) improper_coeff @improper:c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime 17.0526 -0.0 # (ver=1.0, ref=7) improper_coeff @improper:c3a~c3a~c3a~c3prime~c3a~c3a~c3a~c3prime aa 0.0 0.0 0.0 118.9000 116.0640 116.0640 # (ver=1.0, ref=7) improper_coeff @improper:o1=~n3o~o1=~o2~o1=~n3o~o1=~o2n 45.0000 -0.0 # (ver=1.0, ref=6) improper_coeff @improper:o1=~n3o~o1=~o2~o1=~n3o~o1=~o2n aa 0.0 0.0 0.0 128.0000 112.8000 112.8000 # (ver=1.0, ref=6) improper_coeff @improper:h1~n3o~o1=~o1=~h1~n3o~o1=~o1= 38.5581 -0.0 # (ver=1.0, ref=6) improper_coeff @improper:h1~n3o~o1=~o1=~h1~n3o~o1=~o1= aa 0.0 0.0 0.0 115.7000 115.7000 128.0000 # (ver=1.0, ref=6) improper_coeff @improper:c4~n3o~o1=~o1=~c4~n3o~o1=~o1= 44.3062 -0.0 # (ver=1.0, ref=6) improper_coeff @improper:c4~n3o~o1=~o1=~c4~n3o~o1=~o1= aa 0.0 0.0 0.0 117.5000 117.5000 128.0000 # (ver=1.0, ref=6) improper_coeff @improper:c3a~n3o~o1=~o1=~c3a~n3o~o1=~o1= 36.2612 -0.0 # (ver=1.0, ref=6) improper_coeff @improper:c3a~n3o~o1=~o1=~c3a~n3o~o1=~o1= aa 0.0 0.0 0.0 117.7000 117.7000 128.0000 # (ver=1.0, ref=6) improper_coeff @improper:c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o 0.9194 -0.0 # (ver=1.0, ref=6) improper_coeff @improper:c3a~c3a~c3a~n3o~c3a~c3a~c3a~n3o aa 0.0 0.0 0.0 118.9000 118.8000 118.8000 # (ver=1.0, ref=6) improper_coeff @improper:c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= 6.7090 -0.0 # (ver=1.0, ref=4) improper_coeff @improper:c3a~c3a~c3a~p4=~c3a~c3a~c3a~p4= aa 0.0 0.0 0.0 118.9000 120.0010 120.0010 # (ver=1.0, ref=4) improper_coeff @improper:c3a~c3a~c3a~n2=~c3a~c3a~c3a~n2= 8.0000 -0.0 # (ver=1.0, ref=4) improper_coeff @improper:c3a~c3a~c3a~n2=~c3a~c3a~c3a~n2= aa 0.0 0.0 0.0 118.9000 120.0000 120.0000 # (ver=1.0, ref=4) improper_coeff @improper:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 13.0421 -0.0 # (ver=1.0, ref=3) improper_coeff @improper:c3a~c3a~c3a~o2~c3a~c3a~c3a~o2 aa 0.0 0.0 0.0000 118.9000 123.4200 123.4200 # (ver=1.0, ref=3) improper_coeff @improper:c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 4.8912 -0.0 # (ver=1.0, ref=1) improper_coeff @improper:c3a~c3a~c3a~h1~c3a~c3a~c3a~h1 aa 0.0 0.0 0.0000 118.9000 117.9400 117.9400 # (ver=1.0, ref=1) improper_coeff @improper:c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 7.8153 -0.0 # (ver=1.0, ref=1) improper_coeff @improper:c3a~c3a~c3a~c4~c3a~c3a~c3a~c4 aa 0.0 0.0 0.0 118.9000 120.0500 120.0500 # (ver=1.0, ref=1) improper_coeff @improper:c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a 7.1794 -0.0 # (ver=1.0, ref=1) improper_coeff @improper:c3a~c3a~c3a~c3a~c3a~c3a~c3a~c3a aa 0.0000 0.0000 0.0000 118.9000 118.9000 118.9000 # (ver=1.0, ref=1) } # end of improper_coeff commands # -------------------- Select LAMMPS style(s) ------------------ # LAMMPS supports many different kinds of bonded and non-bonded # interactions which can be selected at run time. Eventually # we must inform LAMMPS which of them we will need. We specify # this in the "In Init" section: write_once("In Init") { units real atom_style full bond_style class2 # http://lammps.sandia.gov/doc/bond_class2.html angle_style class2 # http://lammps.sandia.gov/doc/angle_class2.html dihedral_style class2 # http://lammps.sandia.gov/doc/dihedral_class2.html improper_style class2 # http://lammps.sandia.gov/doc/improper_class2.html pair_style lj/class2/coul/long 10.0 # http://lammps.sandia.gov/doc/pair_class2.html pair_modify mix sixthpower tail yes special_bonds lj/coul 0.0 0.0 1.0 dihedral yes kspace_style pppm 0.0001 } #end of init parameters } # COMPASS # # WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED: # special_bonds lj/coul 0.0 0.0 1.0 dihedral yes # (See http://lammps.sandia.gov/doc/special_bonds.html for details) # ---- templates from the original .frc file used for atom type selection: --- # # type: ? # template: (>*) # end_type # # type: ar # template: (>Ar) # end_type # # type:c1o # template: [>C[~O]] # end_type # # type:c2= # template: [>C[~*][~*]] # end_type # # type:c3' # template: (>C (~O) (~*) (~*)) # atom_test:1 # hybridization:sp2 # end_test # atom_test:3 # allowed_elements: C, H # end_test # atom_test:4 # allowed_elements: O, N # end_test # end_type # # type:c3a # template:(>C(~*)(~*)(~*)) # atom_test:1 # hybridization: SP2 # aromaticity:AROMATIC # end_test # end_type # # type:c3a # template: [>C(-*)(:*)(:*)] # atom_test:1 # hybridization:SP2 # aromaticity:NON_AROMATIC # end_test # end_type # # type:c4 # template: (>C(-*)(-*)(-*)(-*)) # atom_test:1 # hybridization:SP3 # end_test # end_type # # type:c41o # template: [>C(-O(-*))(-H)(-H)(-H)] # atom_test:1 # hybridization:SP3 # end_test # atom_test:3 # allowed_elements:C,H # end_type # # type: c43 # template: (>C(-H)(-*)(-*)(-*)) # atom_test:1 # hybridization:SP3 # atom_test:3 # disallowed_elements:H # atom_test:4 # disallowed_elements:H # atom_test:5 # disallowed_elements:H # end_test # end_type # # type:c43o # template: [>C(-O(-H))(-H)(-C)(-C)] # atom_test:1 # hybridization:SP3 # end_test # end_type # # type: c44 # template: (>C(-*)(-*)(-*)(-*)) # atom_test:1 # hybridization:SP3 # atom_test:2 # disallowed_elements:H # atom_test:3 # disallowed_elements:H # atom_test:4 # disallowed_elements:H # atom_test:5 # disallowed_elements:H # end_test # end_type # # type: c4o # template: (>C(-O)(-*)(-*)(-*)) # atom_test:1 # hybridization:SP3 # end_test # end_type # # type: c4z # template: (>C(-N(~N(~N)))(-*)(-*)(-*)) # atom_test:1 # hybridization:SP3 # end_test # end_type # # type:h1 # template: (>H (-*) ) # atom_test:2 # allowed_elements:C,Si # end_test # end_type # # type:h1h # template: [>H[-H]] # end_type # # type:h1o # template: (>H(-*)) # atom_test:2 # allowed_elements:O,N,F # end_test # end_type # # type: he # template: (>He) # end_type # # type: kr # template: (>Kr) # end_type # # type:n1n # template: [>N[~N]] # end_type # # type:n1o # template: [>N[~O]] # end_type # # type:n1z # template: [>N[~N[~N(~*)]]] # end_type # # type:n2= # template: [>N(~*)(~*)] # end_type # # type:n2o # template: [>N[~O][~O]] # end_type # # type:n2t # template: [>N[~N][~N(~*)]] # end_type # # type:n2z # template: (>N[~N[~N]](~*)) # end_type # # type: n3m # template: (>N(-C[=O])(-C)(-C)) # atom_test:1 # hybridization:SP3 # end_test # end_type # # type: n3o # template: (>N[~O][~O](~O(~C))) # end_type # # type: ne # template: (>Ne) # end_type # # type:o1= # template: (>O(~*)) # atom_test:2 # allowed_elements:N,S,C # end_test # end_type # # type:o1=* # template: [>O[~C[~O]]] # end_type # # type:o12 # template: [>O[~N[~O](~*)]] # end_type # # type:o1c # template: [>O[~C]] # end_type # # type:o1n # template: [>O[~N]] # end_type # # type:o1o # template: [>O[~O]] # end_type # # type:o2 # template: [>O(~*)(~*)] # end_type # # type:o2e # template: [>O(-C)(-C)] # atom_test: 1 # aromaticity:NON_AROMATIC # end_test # end_type # # type:o2h # template: (>O[-H](~*)) # end_type # # type:o2n # template: (>O[~N[~O][~O]](~C)) # end_type # # type:o2s # template: (>O[~C[~O](~*)](~C)) # end_type # # type: o2z # template: (>O(-Si)(-*) ) # atom_test: 3 # allowed_elements: Si, H # end_test # end_type # # type: p4= # template: (>P(~*)(~*)(~*)(~*)) # end_type # # type:s1= # template: [>S[~C[~S]]] # end_type # # type:s2= # template: [>S[~O][~O]] # end_type # # type: si4 # template: (>Si(-*)(-*)(-*)(-*)) # end_type # # type: si4c # template: (>Si(-O)(-*)(-*)(-*)) # atom_test: 3 # allowed_elements: O, C # end_test # atom_test: 4 # allowed_elements: O, C # end_test # atom_test: 5 # allowed_elements: O, C # end_test # end_type # # type: xe # template: (>Xe) # end_type # # precedence: # (? # (ar) # (c1o) # (c2=) # (c3a) (c3') # (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) ) # (h1) (h1h) (h1o) # (he) # (kr) # (n1n) (n1o) (n1z) # (n2= (n2o) (n2t) (n2z) ) # (n3m) (n3o) # (ne) # (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o) # (o2 (o2e(o2s)) (o2h) (o2n) (o2z) ) # (p4=) # (s1=) # (s2=) # (si4 (si4c) ) # (xe) # ) # end_precedence # # # # ---- references from the original .frc file: ---- # reference 1 # @Author tester # @Date 01-Jun-09 # Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998) # This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that # we neither support this version, nor make any warranty as to the correctness of the parameters. # We have checked the numbers against the literature, but of course there may still be errors, # including errors of interpretation. Also, the current version of COMPASS may well be different # that that originally published. # If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com # reference 2 # @Author tester # @Date 27-Jun-09 # Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z) # reference 3 # @Author tester # @Date 27-Jun-09 # Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997) # reference 4 # @Author tester # @Date 30-Jun-09 # Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998) # reference 5 # @Author tester # @Date 28-Jun-09 # Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000) # reference 6 # @Author tester # @Date 29-Jun-09 # Parameters for nitrate esters from JPC B104, 2477-89 (2000) # reference 7 # @Author tester # @Date 30-Jun-09 # Parameters for Ultem (imides) from Polymer 43, 599-607 (2002) # reference 8 # @Author tester # @Date 30-Jun-09 # Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004) # reference 9 # @Author tester # @Date 30-Jun-09 # Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004) # reference 10 # @Author tester # @Date 02-Jul-09 # Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff) # ---- additional warnings: ---- # WARNING: Undefined bond length (r0) in angle: h1 o2z si4 # WARNING: Undefined bond length (r0) in angle: c4 n3 p4= # WARNING: Undefined bond length (r0) in angle: h1 n3 p4= # WARNING: Undefined bond length (r0) in angle: c4 o2 p4= # WARNING: Undefined bond length (r0) in angle: h1 o2 p4= # WARNING: Undefined bond length (r0) in angle: c3a p4= n3 # WARNING: Undefined bond length (r0) in angle: h1 p4= n3 # WARNING: Undefined bond length (r0) in angle: n2= p4= n3 # WARNING: Undefined bond length (r0) in angle: n3 p4= n3 # WARNING: Undefined bond length (r0) in angle: n3 p4= o2 # WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c4 si4 o2z h1 # WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2z si4 h1 # WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2z si4 o2z # WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= h1 # WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= n2= # WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= o2 # WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= h1 # WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= n2= # WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= o2 # WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X o2 p4= X # WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X c3a n2= X # WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X n3 p4= X # WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c4 c4 n3o o1= # WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c3prime n3m c3prime o1 # WARNING: Undefined rest angle (theta0) in improper: c3a c3prime c3prime n3m # WARNING: Undefined rest angle (theta0) in improper: c3a o1= c3prime n3m # OPTIONAL: # Generate a file ("log.cite.compass") containing a link to # a paper describing the COMPASS force field. write_once("log.cite.compass") { "COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase Application Overview with Details on Alkane and Benzene Compounds", H. Sun, J. Phys. Chem. B 1998, 102, 38, 7338-7364 https://doi.org/10.1021/jp980939v } moltemplate-2.22.4/moltemplate/force_fields/convert_AMBER_files_to_LT_files/000077500000000000000000000000001505070741300271305ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/convert_AMBER_files_to_LT_files/README.txt000066400000000000000000000007211505070741300306260ustar00rootroot00000000000000## NOTE The scripts needed to convert AMBER force-field files (eg "gaff.dat", *.frcmod) into moltemplate (.LT) format have moved. All of this code has been merged into a single file named "amber2lpt.py" located in the "../../" directory (where most of the .py files are located). Usage example 1: ``` amber2lt.py --in gaff.dat --out gaff.lt --name GAFF ``` Usage example 2: ```amber2lt.py --in DABPA_AC.frcmod --out forcefield_dabpa_ac.lt --name DABPA_AC_FF ``` moltemplate-2.22.4/moltemplate/force_fields/convert_EMC_files_to_LT_files/000077500000000000000000000000001505070741300267065ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt000066400000000000000000000012421505070741300304030ustar00rootroot00000000000000This directory contains a tool "emcprm2lt.py" which converts ".PRM" files containing lists of force-field parameters in EMC format into MOLTEMPLATE files in ".LT" format. (Several force fields including MARTINI and SDK have been converted into moltemplate format using this tool.) ---- Credit: ---- The "emcprm2lt.py" converter was writtin by David Stelter. The .PRM files we use were written by Pieter J. in 't Veld. ---- Citation request: ---- Since we borrowed force field parameters from files distributed with EMC, if you use files generated by "emcprm2lt.py", please also cite the EMC paper: P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358 moltemplate-2.22.4/moltemplate/force_fields/convert_EMC_files_to_LT_files/__init__.py000066400000000000000000000000001505070741300310050ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py000077500000000000000000000626051505070741300312010ustar00rootroot00000000000000#!/usr/bin/env python3 # Author: David Stelter, Andrew Jewett # License: MIT License (See LICENSE.md) # Copyright (c) 2017 # All rights reserved. import os, sys, getopt import datetime __version__ = '0.3.0' #################### UNITS #################### # Only used with --units flag econv = 1.0 # Additional Factor for unit conversion if needed (energies) lconv = 1.0 # Additional Factor for unit conversion if neededa (lengths) dconv = 1.0 # Additional Factor for unit conversion if neededa (densities) ############################################### sys.stderr.write('\nEMC 2 LT conversion tool: v'+str(__version__)+'\n\n') def helpme(): sys.stderr.write('Help for the EMC 2 LT conversion tool\n\n') sys.stderr.write('Input takes a list of files in EMC .prm format to be read.\n') sys.stderr.write('Additional styles (bond, angle, etc) can be modified via the\n'+ 'command line. Any valid LAMMPS style can be used.\n\n') sys.stderr.write('Styles include:\n') sys.stderr.write('--pair-style=\n') sys.stderr.write('--bond-style=\n') sys.stderr.write('--angle-style=\n') sys.stderr.write('--dihedral-style=\n') sys.stderr.write('--improper-style=\n\n') sys.stderr.write('Default styles are lj/cut/coul/long, harmonic, harmonic, harmonic,\n'+ 'harmonic \n\n') sys.stderr.write('Other commands:\n') sys.stderr.write('--name= provides basename for output file if desired\n\n') sys.stderr.write('--units flag for manual units (no parameter needed)\n\n') sys.stderr.write('Usage example:\n') sys.stderr.write('emcprm2lt.py file1 file2 --bond-style=harmonic --angle-style=harmonic\n') sys.stderr.write('\n') def Abort(): sys.stderr.write('Aborting...\n') sys.exit() def WriteInit(): # Write generic LAMMPS settings, likely need additional on a per-ff basis foutput.write(' write_once("In Init") {\n') foutput.write(' # Warning: This is a very generic "In Init" section, further\n') foutput.write(' # modification prior to any simulation is extremely likely\n') foutput.write(' units real\n') foutput.write(' atom_style full\n') foutput.write(' bond_style hybrid %s\n' % bstyle) if angle_flag: foutput.write(' angle_style hybrid %s\n' % astyle) if torsion_flag: foutput.write(' dihedral_style hybrid %s\n' % dstyle) if improp_flag: foutput.write(' improper_style hybrid %s\n' % istyle) foutput.write(' pair_style hybrid %s %f %f\n' % (pstyle, float(inner[0])*lconv, float(cutoff[0])*lconv)) if pair14[0] == 'OFF': foutput.write(' special_bonds lj/coul 0.0 0.0 0.0\n') else: sys.stderr.write('Warning: special_bonds needed, add to "In Init" section\n\n') foutput.write(' } # end init\n') def Units(length_flag, energy_flag, density_flag): # Check flags for all units, determine what conversions are needed, hard-coded for LAMMPS 'real' sys.stderr.write('Attempting to auto-convert units... This should always be double-checked\n'+ ' especially for unique potential styles\n') global lconv; global econv; global dconv if length_flag: sys.stderr.write('Warning: Length scale does not match LAMMPS real units.\n' ' Attempting conversion to angstroms.\n') if length[0] == 'NANOMETER': lconv = 10.0 sys.stderr.write(' nanometer -> angstrom\n') elif length[0] == 'MICROMETER': lconv = 10000.0 sys.stderr.write(' micrometer -> angstrom\n') elif length[0] == 'METER': lconv = 10000000000.0 sys.stderr.write(' meter -> angstrom\n') else: sys.stderr.write('Length units NOT converted\n') if energy_flag: sys.stderr.write('Warning: Energy units do not match LAMMPS real units.\n'+ ' Attempting conversion to kcal/mol.\n') if energy[0] == 'KJ/MOL': econv = 0.239006 sys.stderr.write(' kj/mol -> kcal/mol\n') elif energy[0] == 'J/MOL': econv = 0.000239006 sys.stderr.write(' j/mol -> kcal/mol\n') elif energy[0] == 'CAL/MOL': econv = 0.001 sys.stderr.write(' cal/mol -> kcal/mol\n') else: sys.stderr.write('Energy units NOT converted\n') if density_flag: sys.stderr.write('Warning: density units do not match LAMMPS real units.\n'+ ' Attempting conversion to gram/cm^3\n') if density[0] == 'KG/M^3': dconv = 0.001 sys.stderr.write(' kg/m^3 -> g/cm^3\n') else: sys.stderr.write('Density units NOT converted\n') return lconv, econv, dconv def ChkPotential(manual_flag, angle_flag, torsion_flag, improp_flag): # Check type of potential, determine type of unit conversion is necessary global beconv if angle_flag: global aeconv if torsion_flag: global deconv if improp_flag: global ieconv if manual_flag == False: # Chk bond potential if bstyle == '' or bstyle == 'harmonic': beconv = econv / (2*pow(lconv,2)) else: sys.stderr.write('Cannot find bond potential type, use manual units\n') Abort() if angle_flag: if astyle == '' or astyle == 'harmonic': aeconv = econv elif astyle == 'cosine/squared': aeconv = econv / 2 elif astyle == 'sdk': aeconv = econv else: sys.stderr.write('Cannot find angle potential type, use manual units\n') Abort() # torsion and improper not implemented fully elif torsion_flag: if dstyle == '' or dstyle == 'harmonic': deconv = econv else: sys.stderr.write('Cannot find torsion potential type, use manual units\n') Abort() elif improp_flag: if istyle == '' or istyle == 'harmonic': ieconv = econv else: sys.stderr.write('Cannot find improper potential type, use manual units\n') Abort() else: # Modify as needed sys.stderr.write('Warning: Manual units used, set potential conversion units in script\n') beconv = 1 if angle_flag: aeconv = 1 if torsion_flag: deconv = 1 if improp_flag: ieconv = 1 ### Parse input ### if len(sys.argv) == 1: helpme() sys.exit() manual_units = False # Turned on via command line args = list(sys.argv[1:]) myopts, args = getopt.gnu_getopt(args, 'fh', ['pair-style=', 'bond-style=', 'angle-style=', 'dihedral-style=', 'improper-style=', 'name=', 'units']) filenames = list(args) pstyle = ''; bstyle = ''; astyle = ''; dstyle = ''; istyle = '' name = '' for opt, arg in myopts: if opt in ('-f'): filenames = arg elif opt in ('--pair-style'): pstyle = arg elif opt in ('--bond-style'): bstyle = arg elif opt in ('--angle-style'): astyle = arg elif opt in ('--dihedral-style'): dstyle = arg elif opt in ('--improper-style'): istyle = arg elif opt in ('--name'): name = arg elif opt in ('--units'): manual_units = True sys.stderr.write('Manual units enabled, modify python script accordingly') elif opt in ('-h', '--help'): helpme() sys.exit() ### Check input filenames, make sure they exist ### sys.stderr.write('Converting: \n') for i in range(len(filenames)): if os.path.isfile(filenames[i]): sys.stderr.write('\n'+filenames[i]+'\n') else: sys.stderr.write('invalid filename:'+filenames[i]+'\n') Abort() sys.stderr.write('from EMC .prm to moltemplate .lt format\n\n') ### Open all files ### f = [open(fname, 'r') for fname in filenames] ### All these settings from DEFINE should be list of fixed size ### ffname = [[] for i in range(len(f))] fftype = [[] for i in range(len(f))] version = [[] for i in range(len(f))] created1 = [[] for i in range(len(f))] created2 = [[] for i in range(len(f))] length = [[] for i in range(len(f))] energy = [[] for i in range(len(f))] density = [[] for i in range(len(f))] mix = [[] for i in range(len(f))] nbonded = [[] for i in range(len(f))] inner = [[] for i in range(len(f))] cutoff = [[] for i in range(len(f))] pair14 = [[] for i in range(len(f))] angle_def = [[] for i in range(len(f))] torsion_def = [[] for i in range(len(f))] improp_def = [[] for i in range(len(f))] # not all prm have this ### Parse DEFINE section, save info for each file ### for i in range(len(f)): grab = False for line in f[i]: if line.strip() == 'ITEM DEFINE': grab = True elif line.strip() == 'ITEM END': grab = False elif grab: if line.startswith('FFNAME'): ffname[i] = line.split()[1].strip() if line.startswith('FFTYPE'): fftype[i] = line.split()[1].strip() if line.startswith('VERSION'): version[i] = line.split()[1].strip() if line.startswith('CREATED'): created1[i] = line.split()[1].strip() created2[i] = line.split()[2].strip() if line.startswith('LENGTH'): length[i] = line.split()[1].strip() if line.startswith('ENERGY'): energy[i] = line.split()[1].strip() if line.startswith('DENSITY'): density[i] = line.split()[1].strip() if line.startswith('MIX'): mix[i] = line.split()[1].strip() if line.startswith('NBONDED'): nbonded[i] = line.split()[1].strip() if line.startswith('INNER'): inner[i] = line.split()[1].strip() if line.startswith('CUTOFF'): cutoff[i] = line.split()[1].strip() if line.startswith('PAIR14'): pair14[i] = line.split()[1].strip() if line.startswith('ANGLE'): angle_def[i] = line.split()[1].strip() if line.startswith('TORSION'): torsion_def[i] = line.split()[1].strip() if line.startswith('IMPROP'): improp_def[i] = line.split()[1].strip() ### Sanity Checks ### for i in range(len(f)): for j in range(len(f)): if ffname[j] != ffname[i]: sys.stderr.write('force field files do not match\n') Abort() if length[j] != length[i]: sys.stderr.write('units not identical between files\n') Abort() if energy[j] != energy[i]: sys.stderr.write('units not identical between files\n') Abort() if density[j] != density[i]: sys.stderr.write('units not identical between files\n') Abort() if inner[j] != inner[i]: sys.stderr.write('inner cutoff not identical between files\n') Abort() if cutoff[j] != cutoff[i]: sys.stderr.write('cutoff not identical between files\n') Abort() if pair14[j] != pair14[i]: sys.stderr.write('1-4 pair interaction not consistent between files\n') Abort() ### Check if sections exist in PRM file ### angle_flag = False; torsion_flag = False; improp_flag = False for i in range(len(f)): if angle_def[i] == 'WARN': angle_flag = True if torsion_def[i] == 'WARN': torsion_flag = True if improp_def[i] == 'WARN': improp_flag = True ### Check which units to use, trip convert flags ### length_flag = False; energy_flag = False; density_flag = False if length[0] != 'ANGSTROM': length_flag = True if energy[0] != 'KCAL/MOL': energy_flag = True if density[0] != 'G/CC': density_flag = True if manual_units == True: length_flag = False energy_flag = False density_flag = False Units(length_flag, energy_flag, density_flag) ### Read Whole File, save to lists ### # Non-crucial sections include # BONDS, ANGLE, TORSION, IMPROP, NONBOND # Read all sections every time, only output sections when flags tripped f = [open(fname, 'r') for fname in filenames] masses = []; nonbond = []; bond = []; angle = []; torsion = []; improp = [] equiv = [] for i in range(len(f)): MASS = False NONBOND = False BOND = False ANGLE = False TORSION = False IMPROP = False EQUIV = False for line in f[i]: if line.strip() == 'ITEM MASS': MASS = True elif line.strip() == 'ITEM END': MASS = False elif MASS: if not line.startswith('#'): if not line.startswith('\n'): masses.append(line.strip().split()) if line.strip() == 'ITEM NONBOND': NONBOND = True elif line.strip() == 'ITEM END': NONBOND = False elif NONBOND: if not line.startswith('#'): if not line.startswith('\n'): nonbond.append(line.strip().split()) if line.strip() == 'ITEM BOND': BOND = True elif line.strip() == 'ITEM END': BOND = False elif BOND: if not line.startswith('#'): if not line.startswith('\n'): bond.append(line.strip().split()) if line.strip() == 'ITEM ANGLE': ANGLE = True elif line.strip() == 'ITEM END': ANGLE = False elif ANGLE: if not line.startswith('#'): if not line.startswith('\n'): angle.append(line.strip().split()) if line.strip() == 'ITEM TORSION': TORSION = True elif line.strip() == 'ITEM END': TORSION = False elif TORSION: if not line.startswith('#'): if not line.startswith('\n'): torsion.append(line.strip().split()) if line.strip() == 'ITEM IMPROP': IMPROP = True elif line.strip() == 'ITEM END': IMPROP = False elif IMPROP: if not line.startswith('#'): if not line.startswith('\n'): improp.append(line.strip().split()) if line.strip() == 'ITEM EQUIVALENCE': EQUIV = True elif line.strip() == 'ITEM END': EQUIV = False elif EQUIV: if not line.startswith('#'): if not line.startswith('\n'): equiv.append(line.strip().split()) ### Close prm files ### for fname in f: fname.close() ### Sanity checks before writing LT files ### # Check Equiv for i in range(len(equiv)): for j in range(len(equiv)): if (equiv[i][0] == equiv[j][0]) and (equiv[i] != equiv[j]): sys.stderr.write('Error: Identical atom types with different equivalences\n') Abort() # Check Masses for i in range(len(masses)): for j in range(len(masses)): if (masses[i][0] == masses[j][0]) and (masses[i][1] != masses[j][1]): sys.stderr.write('Error: Identical types with different mass\n') Abort() # Check Nonbond for i in range(len(nonbond)): for j in range(len(nonbond)): if (nonbond[i][0] == nonbond[j][0]) and (nonbond[i][1] == nonbond[j][1]) and ((nonbond[i][2] != nonbond[j][2]) or (nonbond[i][3] != nonbond[j][3])): sys.stderr.write(str(nonbond[i])+'\n'+str(nonbond[j])+'\n') sys.stderr.write('Error: Identical types with different pair-interactions\n') Abort() ### Remove double equivalences ### for i in range(len(equiv)): once = True for j in range(len(equiv)): if (equiv[i][0] == equiv[j][0]) and once: once = False elif (equiv[i][0] == equiv[j][0]): equiv[j][1] = None equiv[j][2] = 'duplicate' if len(equiv[i]) < 6: sys.stderr.write(str(equiv[i])+'\n') sys.stderr.write('Warning: Incorrect equivalence formatting for type '+ str(equiv[i][0])+'\n'+ ' Skipping type. Topology may not be complete.\n\n') equiv[i][1] = None equiv[i][2] = 'invalid_format' ### Check Potential Styles and Set Units ### ChkPotential(manual_units, angle_flag, torsion_flag, improp_flag) ### Set output LT file ### fname = 'ff_output.lt' if name == '': fname = ffname[0] + '.lt' else: fname = name + '.lt' foutput = open(fname, 'w') ### Output to LT format ### foutput.write('# Autogenerated by EMC 2 LT tool v'+ __version__+' on '+ str(datetime.date.today())+'\n') foutput.write('#\n# ') for i in range(len(sys.argv)): foutput.write('%s ' % sys.argv[i]) foutput.write('\n') foutput.write('#\n') foutput.write('# Adapted from EMC by Pieter J. in \'t Veld\n') foutput.write('# Originally written as, FFNAME:%s STYLE:%s VERSION:%s on %s %s\n' % (ffname[0], fftype[0], version[0], created1[0], created2[0])) foutput.write('\n') foutput.write('%s {\n' % ffname[0]) # Charges not necessary? emc file assign charges in smiles, which would # be in the per-molecule files created by moltemplate user... not here ### Mass Info ### foutput.write(' write_once("Data Masses") {\n') for i in range(len(masses)): if equiv[i][1] != None: foutput.write(' @atom:%s %f # %s\n' % (masses[i][0], float(masses[i][1]), masses[i][0])) foutput.write(' } # end of atom masses\n\n') ### Equiv Info ### # Write Equivalence foutput.write(' # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup -----\n') for i in range(len(equiv)): if equiv[i][1] != None: foutput.write(' replace{ @atom:%s @atom:%s_b%s_a%s_d%s_i%s}\n' % (equiv[i][0], equiv[i][0], equiv[i][2], equiv[i][3], equiv[i][4], equiv[i][5])) foutput.write(' # END EQUIVALENCE\n\n') # Sanity check equivalences vs masses for i in range(len(equiv)): check = None for j in range(len(masses)): if equiv[i][0] == masses[j][0]: check = 'success' if check == None: sys.stderr.write(str(equiv[i])+'\n'+str(masses[j])+'\n') sys.stderr.write('Atom defined in Equivlances, but not found in Masses\n') Abort() # Sanity check masses vs equivalences for i in range(len(masses)): check = None for j in range(len(masses)): if masses[i][0] == equiv[j][0]: check = 'success' if check == None: sys.stderr.write(str(masses[i])+'\n'+str(equiv[j])+'\n') sys.stderr.write('Atom defined in Masses, but not found in Equivlances\n') Abort() ### Nonbonded Info ### if pstyle == '': sys.stderr.write('Warning: no non-bonded potential provided, assuming lj/cut/coul/long\n') pstyle = 'lj/cut/coul/long' foutput.write(' write_once("In Settings") {\n') foutput.write(' # ----- Non-Bonded interactions -----\n') # Add new types from equivalence for i in range(len(equiv)): once = True for j in range(len(nonbond)): # Get terms for new types if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][0]): if not equiv[i][1] == nonbond[j][1]: line = '%s %s %s %s' % (equiv[i][0], nonbond[j][1], nonbond[j][2], nonbond[j][3]) nonbond.append(line.split()) if once: once = False line = '%s %s %s %s' % (equiv[i][0], equiv[i][0], nonbond[j][2], nonbond[j][3]) nonbond.append(line.split()) if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][1]): line = '%s %s %s %s' % (equiv[i][0], nonbond[j][0], nonbond[j][2], nonbond[j][3]) if line.split() != nonbond[-1]: nonbond.append(line.split()) for i in range(len(nonbond)): atom1name = None atom2name = None stylename = pstyle if pstyle == 'lj/sdk' or pstyle == 'lj/sdk/coul/long': stylename = 'lj%s_%s' % (nonbond[i][4], nonbond[i][5]) # Cross Terms + Diagonal, normal for j in range(len(equiv)): if nonbond[i][0] == equiv[j][0]: atom1name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][0], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5]) if nonbond[i][1] == equiv[j][0]: atom2name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][1], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5]) if atom1name == None or atom2name == None: sys.stderr.write(str(atom1name)+'\n'+ str(atom2name)+'\n'+ str(nonbond[i])+'\n') sys.stderr.write('Error: Atom in Nonbonded Pairs not found in Equivalences\n') Abort() foutput.write(' pair_coeff @atom:%s @atom:%s %s %f %f' % (atom1name, atom2name, stylename, float(nonbond[i][3])*econv, float(nonbond[i][2])*lconv)) foutput.write(' # %s-%s\n' % (nonbond[i][0], nonbond[i][1])) foutput.write(' } # end of nonbonded parameters\n\n') ### Bond Info ### if bstyle == '': sys.stderr.write('Warning: no bond potential provided, assuming harmonic\n') bstyle == 'harmonic' foutput.write(' write_once("In Settings") {\n') foutput.write(' # ----- Bonds -----\n') for i in range(len(bond)): foutput.write(' bond_coeff @bond:%s-%s %s %f %f' % (bond[i][0], bond[i][1], bstyle, float(bond[i][2])*beconv, float(bond[i][3])*lconv)) foutput.write(' # %s-%s\n' % (bond[i][0], bond[i][1])) foutput.write(' }\n\n') foutput.write(' write_once("Data Bonds By Type") {\n') for i in range(len(bond)): foutput.write(' @bond:%s-%s @atom:*_b%s_a*_d*_i* @atom:*_b%s_a*_d*_i*\n' % (bond[i][0], bond[i][1], bond[i][0], bond[i][1])) foutput.write(' } # end of bonds\n\n') ### Angle Info ### if angle_flag: if astyle == '': sys.stderr.write('Warning: no angle potential provided, assuming harmonic\n') astyle == 'harmonic' foutput.write(' write_once("In Settings") {\n') foutput.write(' # ----- Angles -----\n') for i in range(len(angle)): if (len(angle[i]) > 5): # Check if extra data in angle array foutput.write(' angle_coeff @angle:%s-%s-%s %s %f %f' % (angle[i][0], angle[i][1], angle[i][2], str(angle[i][5]), float(angle[i][3])*aeconv, float(angle[i][4]))) foutput.write(' # %s-%s-%s\n' % (angle[i][0], angle[i][1], angle[i][2])) else: foutput.write(' angle_coeff @angle:%s-%s-%s %s %f %f' % (angle[i][0], angle[i][1], angle[i][2], astyle, float(angle[i][3])*aeconv, float(angle[i][4]))) foutput.write(' # %s-%s-%s\n' % (angle[i][0], angle[i][1], angle[i][2])) foutput.write(' }\n\n') foutput.write(' write_once("Data Angles By Type") {\n') for i in range(len(angle)): foutput.write(' @angle:%s-%s-%s @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i*\n' % (angle[i][0], angle[i][1], angle[i][2], angle[i][0], angle[i][1], angle[i][2])) foutput.write(' } # end of angles\n\n') ### Torsion/Dihedral Info ###a # Incomplete if torsion_flag: if dstyle == '': sys.stderr.write('Warning: no dihedral/torsion potential provided, assuming harmonic\n') dstyle == 'harmonic' foutput.write(' write_once("In Settings") {\n') foutput.write(' # ----- Dihedrals -----\n') for i in range(len(torsion)): foutput.write(' dihedral_coeff @dihedral:%s-%s-%s-%s %s %f %f %f %f\n' % (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], dstyle, float(torsion[i][4])*deconv, float(torsion[i][5]), float(torsion[i][6]))) foutput.write(' }\n\n') foutput.write(' write_once("Data Dihedrals By Type") {\n') for i in range(len(torsion)): foutput.write(' @dihedral:%s-%s-%s-%s @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i*' % (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3])) foutput.write(' } # end of dihedrals\n\n') ### Improper Info ### # Incomplete ieconv = econv # improper coeff conversion if improp_flag: if istyle == '': sys.stderr.write('Warning: no improper potential provided, assuming harmonic\n') istyle == 'harmonic' foutput.write(' write_once("In Settings") {\n') foutput.write(' # ----- Impropers -----\n') # As discussed, a check for convention of impropers is probably needed here for i in range(len(improp)): foutput.write(' improper_coeff @improper:%s-%s-%s-%s %s %f %f\n' % (improp[i][0], improp[i][1], improp[i][2], improp[i][3], istyle, float(improp[i][4]), float(improp[i][5]))) foutput.write(' }\n\n') foutput.write(' write_once("Data Impropers By Type") {\n') for i in range(len(improp)): foutput.write(' @improper:%s-%s-%s-%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s' % (improp[i][0], improp[i][1], improp[i][2], improp[i][3], improp[i][0], improp[i][1], improp[i][2], improp[i][3])) foutput.write(' } # end of impropers\n\n') ### Initialization Info ### sys.stderr.write('Warning: Attempting to write generic "In Init" section,\n'+ ' Further modification after this script is extremely likely.\n') WriteInit() sys.stderr.write('Warning: The EQUIVALENCES section of the PRM files may have been converted\n' ' incorrectly. Please check the "replace {}" statements for validity.\n' ' (This conversion script has only been tested on a couple force fields\n' ' which use a specific format. You must verify the conversion.)\n') foutput.write('} # %s\n' % ffname[0]) sys.exit() moltemplate-2.22.4/moltemplate/force_fields/convert_MSI_files_to_LT_files/000077500000000000000000000000001505070741300267325ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/convert_MSI_files_to_LT_files/README_limitations.md000066400000000000000000000076321505070741300326350ustar00rootroot00000000000000The "msifrc2lt.py" program was originally written to convert FRC files (storing force field parameters in ACCELRYS FRC format) into moltemplate LT files. This conversion program was used to convert the "compass_published.frc" file into "compass_published.lt". Unfortunately, "msifrc2lt.py" currently only supports the COMPASS force field. The PCFF and CVFF force fields are much more complicated and do not work with "msifrc2lt.py". There are several reasons for this (explained at the end of this message). Most people who use these force fields are using ACCELRYS software (such as Materials Studio). But this software is very expensive. Unfortunately, as of 2022-3-19, I have no plans to fix "msifrc2lt.py". # Recommendations: If you need to use either PCFF or CVFF, try using EMC https://LAMMPS.sandia.gov/prepost.html EMC supports the PCFF, CVFF, and COMPASS force fields. Can determine the correct atom types and looking up force field parameters for these force fields. (I don't know if it understands "auto-equivalences".) The main limitation of EMC is that you don't have very much control over the position of the molecules in your simulation. EMC will try to place the molecules in realistic locations randomly. If this is not what you want, you can use EMC to create a LAMMPS DATA file and INPUT SCRIPT for a simulation containing a SINGLE COPY of the molecule(s) you want to simulate. Then you can use moltemplate to make many copies of this molecule (or molecules) and arrange them in space manually where you want each molecule to go. 1) Download EMC from http://montecarlo.sourceforge.net 2) Unpack it. 3) Optional: If you have an alternate version of PCFF file (such ass "pcff_iff.frc"), then copy your custom file to the "field/pcff/" subdirectory and rename the new file "pcff.frc" 4) Run EMC. The "ltemplify.py" program is explained here: https://github.com/jewettaij/moltemplate/blob/master/doc/doc_ltemplify.md Other resources to consider: (I have never tried these resources, so I don't know if they work.) a) msi2lmp https://github.com/lammps/lammps/tree/master/tools/msi2lmp (WARNING: The original author of this code is no longer maintaining it, and people have complained in the mailing list that it does not work very reliably.) b) struct2lammps https://nanohub.org/resources/struct2lammps/ If you are curious, I decided not to fix the problems with "msifrc2lt.py" because: - Both the CVFF and PCFF force fields use "auto equivalences" to lookup bonded interactions between atoms whenever the normal atom force-field lookup rules fail.. "auto equivalences" are very complicated. Last I checked, the "msi2lmp" tool completely ignores "auto equivalences", which I think is a serious flaw. (This means that your resulting data file might be missing angles, dihedrals, or impropers which should be present in your molecule. Strangely, most people don't seem bothered by this.) Moltemplate does not ignore "auto equivalences", but it turned out to be too difficult to implement these correctly given the time I had, so I gave up. Fixing this limitation is difficult. Others have tried it and given up. It might be easier to start from scratch than it would be to try editing the "msifrc2lt.py" file. - The COMPASS, PCFF, and CVFF force fields are proprietary. The only files I have found for these force fields are either incomplete (eg "compass_published.frc") or encrypted. This means even if I were to fix the limitations in "msifrc2lt.py" to make the conversion possible, only people who have access to an unencrypted version of the "pcff.frc" or "cvff.frc" files would be able to take advantage of this feature. Alternatively, the incomplete versions of these force fields (such as "compass_published.frc") lack atom types (such as SP2 carbons) needed to build most of the molecules that people care about. For me, it wasn't worth the considerable effort needed to get "msifrc2lt.py" to work with these force fields. -Andrew 2022-3-20 moltemplate-2.22.4/moltemplate/force_fields/convert_MSI_files_to_LT_files/__init__.py000066400000000000000000000000001505070741300310310ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py000077500000000000000000007315201505070741300312240ustar00rootroot00000000000000#! /usr/bin/env python3 # Author: Andrew Jewett (jewett.aij at g mail) # Copyright (c) 2017, California Institute of Technology # All rights reserved. """ This standalone python script can be used to convert force-field data in FRC files (a.k.a. "MSI", "Accelrys", "BIOSYM", "DISCOVERY" files) ...into MOLTEMPLATE/LAMMPS compatible format (.LT files). Once converted into moltemplate (.LT) format, users can use these files with MOLTEMPLATE to prepare LAMMPS simulations of molecules using these force fields (without needing any additional software such as msi2lmp). There are several examples of MSI files in the "tools/msi2lmp/frc_files/" directory which is distributed with LAMMPS. Limitations: Currently (2017-10) this script ignores the "template" information in .FRC files. When defining a new type of molecule, the user must carefully choose the complete atom type for each type of atom in the molecule. In other words, MOLTEMPLATE will not attempt to determine (from local context) whether a carbon atom somewhere in your molecule happens to be an SP3 carbon (ie. "c4" in the COMPASS force-field), or an aromatic carbon ("c3a"), or something else (for example). This information is typically contained in the "templates" section of these files, and this script currently ignores that information. Instead, the user must determine which type of carbon atom it is manually, for all of the carbon atoms in that kind of molecule. (This only needs to be done once per molecule definition. Once a type of molecule is defined, it can be copied indefinitely.) """ __author__ = 'Andrew Jewett' __version__ = '0.3.3' __date__ = '2021-3-30' import sys import os from collections import defaultdict, OrderedDict from operator import itemgetter g_program_name = __file__.split('/')[-1] doc_msg = \ "Typical Usage:\n\n" + \ " " + g_program_name + " -name COMPASS < compass_published.frc > compass.lt\n\n" + \ " where \"compass_published.frc\" is a force-field file in MSI format.\n" + \ " \"comass.lt\" is the corresponding file converted to moltemplate format\n" + \ " and \"COMPASS\" is the name that future moltemplate users will use to refer\n" + \ " to this force-field (optional).\n" + \ "Optional Arguments\n" + \ " -name FORCEFIELDNAME # Give the force-field a name\n" + \ " -file FILE_NAME # Read force field parameters from a file\n" + \ " -url URL # Read force field parameters from a file on the web\n" + \ " -atoms \"QUOTED LIST\" # Restrict output to a subset of atom types\n" + \ " -hybrid # Enable LAMMPS \"hybrid\" style (default)\n" + \ " -no-hybrid # Disable LAMMPS \"hybrid\" style compatibility\n" + \ " Sometimes an FRC file contains multiple versions. In that case,\n"+\ " you can select between them using these optional arguments:\n"+\ " -pair-style \"PAIRSTYLE ARGS\" # LAMMPS pair style and cutoff arg(s)\n" + \ " -bond-style BONDSTYLE # desired LAMMPS bond style (default: \"class2\")\n" + \ " -angle-style ANGLESTYLE # desired LAMMPS angle style\n" + \ " -dihedral-style DIHEDRALSTYLE # desired LAMMPS dihedral style\n" + \ " -improper-style IMPROPERSTYLE # desired LAMMPS improper style\n" + \ " -hbond-style \"HBONDTYLE ARGS\" # LAMMPS hydrogen-bond style and args\n" # " -auto # Consider auto_equivalences in the .frc file \n"+\ class InputError(Exception): """ A generic exception object containing a string for error reporting. (Raising this exception implies that the caller has provided a faulty input file or argument.) """ def __init__(self, err_msg): self.err_msg = err_msg def __str__(self): return self.err_msg def __repr__(self): return str(self) # It seems like there are no ordered sets in python, (a set that remembers the # order that you added elements), so I built one by wrapping OrderedDict() class MyOrderedSet(object): def __init__(self, l): self.d = OrderedDict() for x in l: self.d[x] = True def __add__(self, x): self.d[x] = True def __delitem__(self, x): del self.d[x] def __contains__(self, x): return x in self.d def __iter__(self): self.p = iter(self.d) return self def __next__(self): return next(self.p) # the following wrappers might be necessary for python2/3 compatibility: def add(self, x): self.__add__(x) def del_item(self, x): self.__del_item__(x) def iter(self): return self.__iter__() def next(self): return self.__next__() # no need to bother with set unions and intersections def CountChar(container, x): """ Count the number of time x appears in the container C """ n = 0 for y in container: if y == x: n += 1 return n def NSplitQuotedString(string, nmax, quotes, delimiters=' \t\r\f\n', escape='\\', comment_char='#'): """ Split a quoted & commented string into at most "nmax" tokens (if nmax>0), where each token is separated by one or more delimeter characters in the origingal string, and quoted substrings are not split, This function returns a list of strings. Once the string is split Nmax times, any remaining text will be appended to the last entry of the list. Comments are stripped from the string before splitting begins. """ tokens = [] token = '' reading_token = True escaped_state = False quote_state = None for c in string: if (c in comment_char) and (not escaped_state) and (quote_state == None): if len(token) > 0: tokens.append(token) return tokens elif (c in delimiters) and (not escaped_state) and (quote_state == None): if reading_token: if (nmax == 0) or (len(tokens) < nmax-1): if len(token) > 0: tokens.append(token) token = '' reading_token = False else: token += c elif c in escape: if escaped_state: token += c reading_token = True escaped_state = False else: escaped_state = True # and leave c (the '\' character) out of token elif (c in quotes) and (not escaped_state): if (quote_state != None): if (c == quote_state): quote_state = None else: quote_state = c token += c reading_token = True else: if (c == 'n') and (escaped_state == True): c = '\n' elif (c == 't') and (escaped_state == True): c = '\t' elif (c == 'r') and (escaped_state == True): c = '\r' elif (c == 'f') and (escaped_state == True): c = '\f' token += c reading_token = True escaped_state = False if len(token) > 0: tokens.append(token) return tokens def SplitQuotedString(string, quotes='\'\"', delimiters=' \t\r\f\n', escape='\\', comment_char='#'): return NSplitQuotedString(string, 0, quotes, delimiters, escape, comment_char) def RemoveOuterQuotes(text, quotes='\"\''): if ((len(text) >= 2) and (text[0] in quotes) and (text[-1] == text[0])): return text[1:-1] else: return text def SortByEnds(l_orig): """ Convenient to have a one-line macro for swapping list order if first>last """ l = [x for x in l_orig] if l[0] > l[-1]: l.reverse() return l #def Repl(tokens, a, b): # return [(b if x==a else x) for x in tokens] def DecodeAName(s): if s.find('auto') == 0: s = s[4:] if s == 'X': # special case: deal with strings like 'X' return '*' return s def EncodeAName(s): """ Handle * characters in MSI atom names """ if s.find('auto') == 0: s = s[4:] # If the atom name begins with *, then it is a wildcard if s[:1] == '*': # special case: deal with strings like *7 return 'X' # These have special meaning. Throw away the integer. # (and replace the * with an X) # If the * character occurs later on in the atom name, then it is actually # part of the atom's name. (MSI force fields use many strange characters in # atom names.) Here we change the * to \* to prevent the atom name from # being interpreted as a wild card in the rules for generating bonds, # angles, dihedrals, and impropers. return s.replace('*','star').replace('\'','prime').replace('"','dblpr') # '*' is reserved for wildcards in moltemplate # 'star' is a string that is unused in any # of the force fields I have seen so far. # Similarly quote characters (' and ") confuse # moltemplate, so we replace them with something else. # The following approach doesn't work (mistakenly thinks '\*' = wildcard) #return s.replace('*','\\*') # this prevents ttree_lex.MatchesAll() # # from interpreting the '*' as a wildcard def DetermineAutoPriority(anames): """ Given a list of atom names (including wildcards), generate a number indicating the priority the interaction between these atoms should have: Scan through list of strings anames, looking for patterns of the form *n where n is an integer. Make sure this pattern only appears once and return n to the caller. (These patterns are used by MSI software when using "auto_equivalences" to look up force field parameters for bonded interactions. The higher the integer, the lower the priority. For details, see "Forcefield based simulations" PDF, Cerius2, p 87) Ordinary wildcards ('*' characters not followed by integers) have the lowest possible priority. (Each time a '*' string appears in the list of arguments, the priority value increases by HUGE_VAL.) """ # This is terrible code. n = -1.0 num_blank_wildcards = 0 for a in anames: # Sometimes the first atom name contains the prefix 'auto'. Remove this if a.find('auto') == 0: a = a[4:] if a[:1] == '*': #if a[:1] == 'X': if len(a) > 1: if n == -1.0: n = float(a[1:]) elif n != float(a[1:]): # Make sure if present, the number appears only once in the list of atom names raise InputError('Error: Inconsistent priority integers in the following interaction:\n' ' ' + ' '.join(anames) + '\n') else: num_blank_wildcards += 1 # A "blank" wildcard (not followed by a number eg '*') has a very low priority # Give it a high number, because this corresponds to low priority. Very confusing # For details, see "Forcefield based simulations" PDF, Cerius2, p 87) HUGE_VAL = 1.0e5 return n + num_blank_wildcards*HUGE_VAL #def DeterminePriority(is_auto, # anames, # version): # """ # Determine the priority of an interaction from # 1) whether or not it is an "auto" interaction # 2) what is the force-field "version" (a number) # 3) what are the names of the atoms (for auto_equivalences only, # some atom "names" are wildcards followed by integers. use the integer) # """ # # if is_auto: # n = DetermineAutoPriority(anames) # return (is_auto, n) # else: # return (is_auto, -version) def DetermineNumericPriority(is_auto, anames, version): """ Determine the priority of an interaction from 2) what is the force-field "version" (a number) 3) what are the names of the atoms (for auto_equivalences only, some atom "names" are wildcards followed by integers. use the integer) """ if is_auto: n = DetermineAutoPriority(anames) return n # low priority integers <--> high priority () else: return -float(version) # later version numbers <--> higher priority # (multiplying by -1 compensates for this) # Note: this means auto interactions always have # lower priority because their numeric priority # will be a positive number. Otherwise the # numeric priority will be a negative number # (...corresponding to a higher priority # I don't like this complicated priority # sytem, but I didn't invent it.) def IsAutoAtom(atom_name): return atom_name[-1:] == '_' #def PossibleAutoAtom(atom_name): # """ Auto-equivalences are alternate atom names used in "auto" # interactions. (These are low priority interactions used as a # last resort when the interaction parameters could not be located # by any other means). Each atom is given an alternate name which # is used in this kind of interaction. These names typically end # '_' followed by an optional integer. Example "auto" atom names # are 'c3m_' and 'c=_3'. Unfortunately some ordinary atom names # also end in an integer preceeded by a _ character. But they # never end in a '_' character. Here we check for both.""" # # i = atom_name.rfind('_') # if (i == -1) or str.isdigit(atom_name[i:]): # return True # return False def IsAutoInteraction(interaction_name): return interaction_name.find('auto') == 0 #def IsAutoInteraction(interaction_name): # anames = ExtractAtomNames(interaction_name) # for a in anames: # if IsAutoAtom(a): # return True # if not PossibleAutoAtom(a): # return False # return True def EncodeInteractionName(anames, is_auto = False): if is_auto == False: is_auto = False # Is the line containing anames from an "_auto" section of # the FRC file? (I am trying to infer this from whether or # not any of the atom names are followed by the '_' character.) for s in anames: if IsAutoAtom(s): is_auto = True if is_auto: priority = DetermineAutoPriority(anames) # (If an atom name is a wildcard '*' followed by # an integer, DetermineAutoPriority() will return # that integer. Otherwise it will return '') #return str(priority)+'auto'+'~'.join(anames) return 'auto'+'~'.join(anames) return '~'.join(anames) def ExtractANames(interaction_name): if IsAutoInteraction(interaction_name): return interaction_name[4:].split('~') return interaction_name.split('~') def OOPImproperNameSort(aorig): assert(len(aorig) == 4) atom_names = list(map(EncodeAName, aorig)) if atom_names[0] < atom_names[3]: return (atom_names, [0,1,2,3]) else: return ([atom_names[3], atom_names[1], atom_names[2], atom_names[0]], [3,1,2,0]) def Class2ImproperNameSort(aorig): """ This function takes a list of 4 strings as an argument representing 4 atom names for atoms participating in an "improper" ("wilson-out-of-plane") interaction. This function assumes the second atom is the central ("hub") atom in the interaction, and it sorts the remaining atoms names. This function also replaces any occurence of \"*\" with \"X\". The new list is returned to the caller, along with the permutation. """ assert(len(aorig) == 4) atom_names = list(map(EncodeAName, aorig)) z = [x for x in zip([atom_names[0], atom_names[2], atom_names[3]], [0,2,3])] z.sort() l = [z[0][0], atom_names[1], z[1][0], z[2][0]] p = [z[0][1], 1, z[1][1], z[2][1]] return (l, p) def Parity(p): """ compute the parity of a permutation (credit: "Weeble") """ permutation = list(p) length = len(permutation) elements_seen = [False] * length cycles = 0 for index, already_seen in enumerate(elements_seen): if already_seen: continue cycles += 1 current = index while not elements_seen[current]: elements_seen[current] = True current = permutation[current] return (length-cycles) % 2 == 0 def ImCrossTermID(atom_names): """ # From a list of 4 atom names, corresponding two a pair # of angles between atoms# 3,2,1 and 3,2,4, # and replaces the list of atoms with a canonical tuple # which eliminates order ambiguity. # If you swap the first and last atom (#1 and #4), then # the -pair- of angles is the same. Hence if atom #1 # has a name which is lexicographically less than atom #4, # swap atoms 1 and 4. """ if atom_names[0] <= atom_names[3]: return (atom_names[0]+'~'+atom_names[1]+'~'+ atom_names[2]+'~'+atom_names[3]) else: return (atom_names[3]+'~'+atom_names[1]+'~'+ atom_names[2]+'~'+atom_names[0]) def AtomsMatchPattern(anames, pattern): """ Check whether the list of atom names "anames" matches "pattern" (Both arguments are lists of strings, but some of the strings in pattern may contain wildcard characters followed by "priority" numbers. Matches with lower priority numbers are given preference whenever multiple distinct matches are found. (Note: This function does not check patterns in reverse order.) """ #sys.stderr.write('DEBUG: checking whether '+str(anames)+' matches '+str(pattern)+'\n') assert(len(anames) == len(pattern)) matched = True for d in range(0, len(pattern)): if (pattern[d] == anames[d]) or (pattern[d][0] == '*'): if pattern[d][0] == '*': priority = int(pattern[d][1:]) else: priority = 0 else: matched = False if matched: #sys.stderr.write('DEBUG: '+str(anames)+' matches '+str(pattern)+'\n') return priority else: return None def LookupBondLength(a1, a2, atom2equiv_bond, bond2r0, atom2auto_bond, bond2r0_auto): """ Try to find bond parameters between atoms whose original atom names (without equivalences) are a1 and a2. Then return both the equilibrium bond length for that bond, as well as the equivalent atom names used to lookup that bond. (These could be stored in either atom2equiv_bond or atom2auto_bond.) If a match was not found, return None. """ return_val = None anames = (atom2equiv_bond[a1], atom2equiv_bond[a2]) bond_name = EncodeInteractionName(SortByEnds(anames)) if bond_name in bond2r0: return_val = (bond2r0[bond_name], [anames[0], anames[1]], False) # If no bond between these atoms is defined, # check the bonds in the _auto section(s) # This is a lot messier. elif ((a1 in atom2auto_bond) and (a2 in atom2auto_bond)): anames = [atom2auto_bond[a1], atom2auto_bond[a2]] # Because _auto interactions can contain wildcards, # there can be multiple entries in bond2r0_auto[] # for the same list of atom names, and we have to # consider all of them, and pick the one with the # most priority (ie. whose priority number is lowest). # (Note: The MSI file format uses low priority numbers # to indicate high priority. Somewhat confusing. # For details, see "Forcefield based simulations" PDF, Cerius2, p 87) HUGE_VAL = 2000000000 best_priority = HUGE_VAL pattern = ['',''] for (pattern[0],pattern[1]), r0 in bond2r0_auto.items(): priority = AtomsMatchPattern(anames, pattern) if (priority != None) and (priority < best_priority): best_priority = priority return_val = (r0, anames, True) # try again with the atom type names in reverse order priority = AtomsMatchPattern([anames[1],anames[0]], pattern) if ((priority != None) and (priority < best_priority)): #(note: low priority numbers = high priority) best_priority = priority return_val = (r0, anames, True) #if return_val != None: # sys.stderr.write('DEBUG: For atoms '+str((a1,a2))+' ... bond_length, batom_names = '+str(return_val)+'\n') return return_val def LookupBondAngle(a1, a2, a3, atom2equiv_angle, angle2theta0_or, atom2auto_angle, angle2theta0_auto_or): """ Try to find angle parameters between atoms whose original atom names (without equivalences) are a1, a2, and a3. Then return both the equilibrium rest angle for that 3body interaction as well as the equivalent atom names used to look it up. (These could be stored in either atom2equiv_angle or atom2auto_angle.) If a match was not found, return None. """ return_val = None anames = (atom2equiv_angle[a1], atom2equiv_angle[a2], atom2equiv_angle[a3]) angle_name = EncodeInteractionName(SortByEnds(anames)) if angle_name in angle2theta0_or: return_val = (angle2theta0_or[angle_name], [anames[0], anames[1], anames[2]], False) # If no angle between these atoms is defined, # check the angles in the _auto section(s) # This is a lot messier. elif ((a1 in atom2auto_angle[0]) and (a2 in atom2auto_angle[1]) and (a3 in atom2auto_angle[2])): anames = [atom2auto_angle[0][a1], atom2auto_angle[1][a2], atom2auto_angle[2][a3]] #sys.stderr.write('DEBUG: LookupBondAngle(): a1,a2,a3=('+ # a1+','+a2+','+a3+'), anames='+str(anames)+'\n') # Because _auto interactions can contain wildcards, # there can be multiple entries in angle2theta0_auto_or[] # for the same list of atom names, and we have to # consider all of them, and pick the one with the # most priority (ie. whose priority number is lowest). # (Note: The MSI file format uses low priority numbers # to indicate high priority. Somewhat confusing.) HUGE_VAL = 2000000000 best_priority = HUGE_VAL # (ie. low priority) pattern = ['','',''] for (pattern[0],pattern[1],pattern[2]), theta0 in angle2theta0_auto_or.items(): priority = AtomsMatchPattern(anames, pattern) if ((priority != None) and (priority < best_priority)): #(note: low priority numbers = high priority) best_priority = priority return_val = (theta0, anames, True) # try again with the atom type names in reverse order priority = AtomsMatchPattern([anames[2],anames[1],anames[0]], pattern) if (priority != None) and (priority < best_priority): best_priority = priority return_val = (theta0, anames, True) #if return_val != None: # sys.stderr.write('DEBUG: For atoms '+str((a1,a2,a3))+' ... rest_angle, anames = '+str(return_val)+'\n') return return_val def Equivalences2ffids(lines_equivalences, atom_types, atom2equiv_pair, atom2equiv_bond, atom2equiv_angle, atom2equiv_dihedral, atom2equiv_improper): """ This function reads a list of lines containing "equivalences" and "auto_equivalences" from an MSI-formatted .FRC file. Then, for each atom type, it generates a long string which includes the original atom type name as well as all of the equivalences it belongs to. Later on, when it is time to generate angles, dihedrals, or impropers, moltemplate will search for patterns contained in these strings to decide which type of interaction to generate. This function returns a dictionary that converts the original atom type name into these strings. """ for line in lines_equivalences: #tokens = SplitQuotedString(line.strip(), # comment_char='!>') # skip past both '!' and '>' characters ic1 = line.find('!') ic = ic1 ic2 = line.find('>') if ic2 != -1 and ic2 < ic1: ic = ic2 if ic != -1: line = line[:ic] else: line = line.rstrip('\n') tokens = line.strip().split() #sys.stderr.write('DEBUG Equivalences2ffids():\n' # ' tokens = '+str(tokens)+'\n') atype = EncodeAName(tokens[2]) atom2equiv_pair[atype] = EncodeAName(tokens[3]) atom2equiv_bond[atype] = EncodeAName(tokens[4]) atom2equiv_angle[atype] = EncodeAName(tokens[5]) atom2equiv_dihedral[atype] = EncodeAName(tokens[6]) atom2equiv_improper[atype] = EncodeAName(tokens[7]) atom2ffid = OrderedDict() for atom in atom_types: atom2ffid[atom] = (atom + '~p'+atom2equiv_pair.get(atom,'') + '~b'+atom2equiv_bond.get(atom,'') + '~a'+atom2equiv_angle.get(atom,'') + '~d'+atom2equiv_dihedral.get(atom,'') + '~i'+atom2equiv_improper.get(atom,'')) return atom2ffid def AutoEquivalences2ffids(lines_equivalences, lines_auto_equivalences, atom_types, atom2equiv_pair, atom2equiv_bond, atom2equiv_angle, atom2equiv_dihedral, atom2equiv_improper, atom2auto_pair, atom2auto_bondincr, atom2auto_bond, atom2auto_angleend, atom2auto_anglecenter, atom2auto_dihedralend, atom2auto_dihedralcenter, atom2auto_improperend, atom2auto_impropercenter): """ This function is a variant of Equivalences2ffids() which also considers "auto_equivalences". This function returns a dictionary that converts the original atom type name into a string that includes that atom's "equivalences", as well as its "auto_equivalences". moltemplate will search for patterns contained in these strings to decide which type of interaction to generate. """ Equivalences2ffids(lines_equivalences, atom_types, atom2equiv_pair, atom2equiv_bond, atom2equiv_angle, atom2equiv_dihedral, atom2equiv_improper) # ------ The following lines are for processing "auto_equivalences" ----- # # What is the difference between "equivalences" and "auto_equivalences"? # # equivalences: # Here is an excerpt from the Discover manual describing "equivalences": # "Chemically distinct atoms often differ in some, but not all, # of their forcefield parameters. For example, the bond parameters # for the C-C bonds in ethene and in benzene are quite different, # but the nonbond parameters for the carbon atoms are essentially # the same. Rather than duplicating the nonbond parameters in the # forcefield parameter file, the Discover program uses atom type # equivalences to simplify the problem. In the example, the phenyl # carbon atom type is equivalent to the pure sp2 carbons of ethene # insofar as the nonbond parameters are concerned. The Discover # program recognizes five types of equivalences for each atom # type: nonbond, bond, angle, torsion, and out-of-plane. # Cross terms such as bond-bond terms have the same equivalences # (insofar as atom types are concerned) as the diagonal term of # the topology of all the atoms defining the internal coordinates. # For the bond-bond term, this means that the atom type # equivalences for angles would be used # # auto_equivalences: # Are similar to equivalences, but apparently with lower priority. # In addition, it seems that, when looking up some of the class2 terms # in the interaction according to atom type using "auto_equivalences" # a distinction is made between end atoms and central atoms. # The parameters for these interactions are also stored in different # tables in the .frc file, with different comments/tags. # (for example, "cff91_auto" as opposed to "cff91") # An excerpt from the Discover manual is somewhat vague: # "A forcefield may include automatic parameters for use when # better-quality explicit parameters are not defined for a # particular bond, angle, torsion, or out-of-plane interaction. # These parameters are intended as temporary patches, to allow # you to begin calculations immediately." for line in lines_auto_equivalences: #tokens = SplitQuotedString(line.strip(), # comment_char='!>') # skip past both '!' and '>' characters ic1 = line.find('!') ic = ic1 ic2 = line.find('>') if ic2 != -1 and ic2 < ic1: ic = ic2 if ic != -1: line = line[:ic] else: line = line.rstrip('\n') tokens = line.strip().split() #sys.stderr.write('DEBUG Equivalences2ffids():\n' # ' tokens = '+str(tokens)+'\n') atype = EncodeAName(tokens[2]) atom2auto_pair[atype] = EncodeAName(tokens[3]) atom2auto_bondincr[atype] = EncodeAName(tokens[4]) atom2auto_bond[atype] = EncodeAName(tokens[5]) atom2auto_angleend[atype] = EncodeAName(tokens[6]) atom2auto_anglecenter[atype] = EncodeAName(tokens[7]) atom2auto_dihedralend[atype] = EncodeAName(tokens[8]) atom2auto_dihedralcenter[atype] = EncodeAName(tokens[9]) atom2auto_improperend[atype] = EncodeAName(tokens[10]) atom2auto_impropercenter[atype] = EncodeAName(tokens[11]) atom2ffid = OrderedDict() for atom in atom_types: atom2ffid[atom] = (atom + ',p'+atom2equiv_pair.get(atom,'') + ',b'+atom2equiv_bond.get(atom,'') + ',a'+atom2equiv_angle.get(atom,'') + ',d'+atom2equiv_dihedral.get(atom,'') + ',i'+atom2equiv_improper.get(atom,'') + ',ap'+atom2auto_pair.get(atom,'') + ',aq'+atom2auto_bondincr.get(atom,'') + ',ab'+atom2auto_bond.get(atom,'') + ',aae'+atom2auto_angleend.get(atom,'') + ',aac'+atom2auto_anglecenter.get(atom,'') + ',ade'+atom2auto_dihedralend.get(atom,'') + ',adc'+atom2auto_dihedralcenter.get(atom,'') + ',aie'+atom2auto_improperend.get(atom,'') + ',aic'+atom2auto_impropercenter.get(atom,'') + '' ) return atom2ffid def main(): try: sys.stderr.write(g_program_name + ", version " + __version__ + ", " + __date__ + "\n") if sys.version < '2.6': raise InputError('Error: Using python ' + sys.version + '\n' + ' Alas, your version of python is too old.\n' ' You must upgrade to a newer version of python (2.6 or later).') if sys.version < '2.7': from ordereddict import OrderedDict else: from collections import OrderedDict if sys.version > '3': import io else: import cStringIO # defaults: ffname = 'BIOSYM_MSI_FORCE_FIELD' type_subset = set([]) filename_in = '' file_in = sys.stdin #file_in = open('compass_published.frc','r') #CONTINUEHERE include_auto_equivalences = False allow_hybrid = True #pair_style_name = 'lj/class2/coul/long' #pair_style_params = "10.0 10.0" pair_style2docs = {} pair_style2args = defaultdict(str) pair_style2docs['lj/cut/coul/long'] = 'http://lammps.sandia.gov/doc/pair_lj.html' pair_style2args['lj/cut/coul/long'] = '10.0' pair_style2docs['lj/class2/coul/long'] = 'http://lammps.sandia.gov/doc/pair_class2.html' pair_style2args['lj/class2/coul/long'] = '10.0' pair_style2docs['lj/class2/coul/cut'] = 'http://lammps.sandia.gov/doc/pair_class2.html' pair_style2args['lj/class2/coul/cut'] = '10.0' bond_style2docs = {} #bond_style2args = defaultdict(str) bond_style2docs['harmonic'] = 'http://lammps.sandia.gov/doc/bond_harmonic.html' bond_style2docs['class2'] = 'http://lammps.sandia.gov/doc/bond_class2.html' bond_style2docs['morse'] = 'http://lammps.sandia.gov/doc/bond_morse.html' bond_symmetry_subgraph = '' # default angle_style2docs = {} #angle_style2args = defaultdict(str) angle_style2docs['harmonic'] = 'http://lammps.sandia.gov/doc/angle_harmonic.html' angle_style2docs['class2'] = 'http://lammps.sandia.gov/doc/angle_class2.html' angle_symmetry_subgraph = '' # default dihedral_style2docs = {} #dihedral_style2args = defaultdict(str) dihedral_style2docs['charmm'] = 'http://lammps.sandia.gov/doc/dihedral_charmm.html' dihedral_style2docs['class2'] = 'http://lammps.sandia.gov/doc/dihedral_class2.html' dihedral_symmetry_subgraph = '' # default improper_style2docs = {} #improper_style2args = defaultdict(str) improper_style2docs['cvff'] = 'http://lammps.sandia.gov/doc/improper_cvff.html' improper_style2docs['class2'] = 'http://lammps.sandia.gov/doc/improper_class2.html' #improper_symmetry_subgraph = 'cenJsortIKL' #<-- old code improper_symmetry_subgraph_or = {} pair_mixing_style = 'sixthpower tail yes' special_bonds_command = 'special_bonds lj/coul 0.0 0.0 1.0 dihedral yes' # Thanks to Paul Saxe for is suggestions # http://lammps.sandia.gov/threads/msg11270.html kspace_style = 'kspace_style pppm 0.0001' pair_styles_selected = set([]) #pair_style_link = 'http://lammps.sandia.gov/doc/pair_class2.html' pair_style_args = {} pair_cutoff = '10.0' #pair_style_command = " pair_style hybrid " + \ # pair_style_name + " " + pair_style_args + "\n" bond_styles_selected = set([]) #bond_style_link = bond_style2docs[bond_style_name] #bond_style_args = '' angle_styles_selected = set([]) #angle_style_link = angle_style2docs[angle_style_name] #angle_style_args = '' dihedral_styles_selected = set([]) #dihedral_style_link = dihedral_style2docs[dihedral_style_name] #dihedral_style_args = '' improper_styles_selected = set([]) #improper_style_link = improper_style2docs[improper_style_name] #improper_style_args = '' hbond_style_name = '' hbond_style_link = '' hbond_style_args = '' lines_templates = [] lines_references = defaultdict(list) lines_warnings = [] argv = [arg for arg in sys.argv] i = 1 while i < len(argv): #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') if argv[i] == '-atoms': if i + 1 >= len(argv): raise InputError('Error: the \"' + argv[i] + '\" argument should be followed by a quoted string\n' ' which contains a space-delimited list of of a subset of atom types\n' ' you want to use from the original force-field.\n' ' Make sure you enclose the entire list in quotes.\n') type_subset = set(argv[i + 1].strip('\"\'').strip().split()) del argv[i:i + 2] elif argv[i] == '-name': if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed by the name of the force-field\n') ffname = argv[i + 1] del argv[i:i + 2] elif argv[i] in ('-file', '-in-file'): if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed by the name of a force-field file\n') filename_in = argv[i + 1] try: file_in = open(filename_in, 'r') except IOError: sys.stderr.write('Error: Unable to open file\n' ' \"' + filename_in + '\"\n' ' for reading.\n') sys.exit(1) del argv[i:i + 2] elif argv[i] == '-pair-cutoff': if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed by a number' ' (the distance cutoff for non-bonded (pair) interactions)\n') pair_style_cutoff = argv[i+1] del argv[i:i + 2] elif argv[i] == '-hybrid': allow_hybrid = True del argv[i:i + 1] elif argv[i] == '-no-hybrid': allow_hybrid = False del argv[i:i + 1] elif argv[i] == '-pair-style': if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed by either \"lj/class2/coul/cut\" or \"lj/class2/coul/long\"\n') pair_style_list = argv[i + 1].split(',') for pair_style in pair_style_list: if pair_style == '9-6': pair_style = 'lj/class2/coul/long' elif pair_style in ('12-6', 'lj', 'LJ'): pair_style = 'lj/cut/coul/long' if pair_style.find('lj/class2/coul/long') == 0: kspace_style = 'kspace_style pppm 0.0001' elif pair_style.find('lj/cut/coul/long') == 0: kspace_style = 'kspace_style pppm 0.0001' elif pair_style.find('lj/class2/coul/cut') == 0: pass #kspace_style = '' elif pair_style.find('lj/cut') == 0: pass #kspace_style = '' else: raise InputError('Error: ' + argv[i] + ' ' + pair_style + ' not supported.\n' ' The following pair_styles are supported:\n' ' lj/class2/coul/cut\n' ' lj/class2/coul/long\n' ' lj/cut\n' ' lj/cut/coul/long\n') pair_styles_selected.add(pair_style) del argv[i:i + 2] elif argv[i] == '-bond-style': if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' ' a compatible bond_style.\n') bond_styles = argv[i + 1].split(',') for bond_style in bond_styles: bond_styles_selected.add(bond_style) #bond_style2args[bond_style] = argv[i + 1].split()[1:] #if bond_style_name.find('harmonic') == 0: # pass # #bond_style_link = 'http://lammps.sandia.gov/doc/bond_harmonic.html' #elif bond_style_name.find('morse') == 0: # pass # #bond_style_link = 'http://lammps.sandia.gov/doc/bond_morse.html' #elif bond_style_name.find('class2') == 0: # pass # #bond_style_link = 'http://lammps.sandia.gov/doc/bond_class2.html' #else: # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' # ' \"harmonic\", \"class2\", or \"morse\".\n') del argv[i:i + 2] elif argv[i] == '-angle-style': if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' ' a compatible angle_style.\n') angle_styles = argv[i + 1].split(',') for angle_style in angle_styles: angle_styles_selected.add(angle_style) #if angle_style_name.find('harmonic') == 0: # pass # #angle_style_link = 'http://lammps.sandia.gov/doc/angle_harmonic.html' #elif angle_style_name.find('class2') == 0: # pass # #angle_style_link = 'http://lammps.sandia.gov/doc/angle_class2.html' #else: # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' # ' \"harmonic\" or \"class2\"\n') del argv[i:i + 2] elif argv[i] == '-dihedral-style': if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' ' a compatible dihedral_style.\n') dihedral_styles = argv[i + 1].split(',') for dihedral_style in dihedral_styles: dihedral_styles_selected.add(dihedral_style) #if dihedral_style_name.find('charmm') == 0: # pass # #dihedral_style_link = 'http://lammps.sandia.gov/doc/dihedral_charmm.html' #elif dihedral_style_name.find('class2') == 0: # pass # #dihedral_style_link = 'http://lammps.sandia.gov/doc/dihedral_class2.html' #else: # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' # ' \"harmonic\" or \"class2\"\n') del argv[i:i + 2] elif argv[i] == '-improper-style': if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' ' a compatible impropoer_style.\n') improper_styles = argv[i + 1].split(',') for improper_style in improper_styles: improper_styles_selected.add(improper_style) #if impropoer_style_name.find('harmonic') == 0: # pass # #impropoer_style_link = 'http://lammps.sandia.gov/doc/impropoer_harmonic.html' #elif impropoer_style_name.find('class2') == 0: # pass # #impropoer_style_link = 'http://lammps.sandia.gov/doc/impropoer_class2.html' #else: # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' # ' \"harmonic\" or \"class2\"\n') del argv[i:i + 2] elif argv[i] == '-hbond-style': if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' ' + hbond_style_name + '\n' ' should be followed by a compatible pair_style.\n') hbond_style_name = argv[i + 1] hbond_style_link = 'http://lammps.sandia.gov/doc/pair_hbond_dreiding.html' if hbond_style_name.find('none') == 0: hbond_style_name = '' hbond_style_args = '' elif hbond_style_name.find('hbond/dreiding/lj') == 0: n = len('hbond/dreiding/lj') hbond_style_args = hbond_style_name[n+1:] hbond_style_name = hbond_style_name[:n] elif hbond_style_name.find('hbond/dreiding/morse') == 0: n = len('hbond/dreiding/morse') hbond_style_args = hbond_style_name[n+1:] hbond_style_name = hbond_style_name[:n] else: raise InputError('Error: ' + argv[i] + ' flag should be followed by either\n' ' \"hbond/dreiding/lj\" or \"hbond/dreiding/morse"\n') del argv[i:i + 2] elif argv[i] in ('-url', '-in-url'): import urllib2 if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed by a URL pointing to\n' ' a file containing force-field information in msi/frc format.\n') url = argv[i + 1] try: request = urllib2.Request(url) file_in = urllib2.urlopen(request) except urllib2.URLError: sys.stdout.write("Error: Unable to open link:\n" + url + "\n") sys.exit(1) del argv[i:i + 2] elif argv[i] == '-auto': include_auto_equivalences = True del argv[i:i + 1] elif argv[i] in ('-help', '--help', '-?', '--?'): sys.stderr.write(doc_msg) sys.exit(0) del argv[i:i + 1] else: i += 1 if len(argv) != 1: raise InputError('Error: Unrecongized arguments: ' + ' '.join(argv[1:]) + '\n\n' + doc_msg) # Default styles: if len(bond_styles_selected) == 0: bond_styles_selected.add('class2') if len(angle_styles_selected) == 0: angle_styles_selected.add('class2') if len(dihedral_styles_selected) == 0: dihedral_styles_selected.add('class2') if len(improper_styles_selected) == 0: improper_styles_selected.add('class2') if len(pair_styles_selected) == 0: pair_styles_selected.add('lj/class2/coul/long') #sys.stderr.write("Reading parameter file...\n") lines = file_in.readlines() atom2charge = OrderedDict() # lookup charge from atom type atom2mass = OrderedDict() # lookup mass from atom type # equivalences lookup atom2ffid = OrderedDict() # lookup "force-field-ID" a string containing # equivalences to lookup bonded interactions atom2equiv_pair = OrderedDict() # lookup the equivalent symbol used for # looking up pair interactions atom2equiv_bond = OrderedDict() atom2equiv_angle = OrderedDict() atom2equiv_dihedral = OrderedDict() atom2equiv_improper = OrderedDict() # inverse equivalences lookup equiv_pair2atom = defaultdict(set) equiv_bond2atom = defaultdict(set) equiv_angle2atom = defaultdict(set) equiv_dihedral2atom = defaultdict(set) equiv_improper2atom = defaultdict(set) # auto equivalences lookup atom2auto_pair = OrderedDict() atom2auto_bondincr = OrderedDict() atom2auto_bond = OrderedDict() atom2auto_angleend = OrderedDict() atom2auto_anglecenter = OrderedDict() atom2auto_dihedralend = OrderedDict() atom2auto_dihedralcenter = OrderedDict() atom2auto_improperend = OrderedDict() atom2auto_impropercenter = OrderedDict() # inverse auto equivalences lookup auto_pair2atom = defaultdict(set) auto_bondincr2atom = defaultdict(set) auto_bond2atom = defaultdict(set) auto_angleend2atom = defaultdict(set) auto_anglecenter2atom = defaultdict(set) auto_dihedralend2atom = defaultdict(set) auto_dihedralcenter2atom = defaultdict(set) auto_improperend2atom = defaultdict(set) auto_impropercenter2atom = defaultdict(set) atom2element = OrderedDict() # Optional: # which element (eg 'C', 'O') ? (Note this # is different from atom type: 'C1', 'Oh') atom2numbonds = OrderedDict() # Optional: how many bonds emanate from atom2descr = OrderedDict() # Optional: a brief description atom2ver = OrderedDict() # atoms introduced in different versions of ff atom2ref = OrderedDict() # reference to paper where atom introduced lines_equivalences = [] # equivalences for force-field lookup lines_auto_equivalences = [] # auto_equivalences have lower priority pair2params = OrderedDict() pair2style = OrderedDict() pair_styles = set([]) pair2ver = OrderedDict() pair2ref = OrderedDict() bond2chargepair = OrderedDict() # a.k.a "bond increments" charge_pair_priority = OrderedDict() # priority in case multiple entries # exist for the same pair of atoms charge_pair_ver = OrderedDict() # which version of the force field? charge_pair_ref = OrderedDict() # paper introducing this chargepair bond2params = OrderedDict() # store a tuple with the 2-body bond # interaction type, and its parameters # for every type of bond bond2priority = OrderedDict() # What is the priority of this interaction? bond2style = OrderedDict() # What LAMMPS bond style (formula) # is used for a given interaction? bond_styles = set([]) # Contains all bond styles used. bond2ver = OrderedDict() bond2ref = OrderedDict() bond2r0 = OrderedDict() bond2r0_auto = OrderedDict() angle2params = OrderedDict() # store a tuple with the 3-body angle # interaction type, and its parameters # for every type of angle angle2params_or = OrderedDict() # http://lammps.sandia.gov/doc/angle_class2.html #angle2class2_a = OrderedDict() # params for the "a" class2 terms angle2class2_bb = OrderedDict() # params for the "bb" class2 terms angle2class2_bb_or = OrderedDict() angle2class2_ba = OrderedDict() # params for the "ba" class2 terms angle2class2_ba_or = OrderedDict() angle2priority = OrderedDict() # What is the priority of this interaction? angle2priority_or = OrderedDict() angle_no_primary_or = OrderedDict() angle2style = OrderedDict() # What LAMMPS angle style (formula) # is used for a given interaction? angle2style_or = OrderedDict() angle_styles = set([]) # Contains all angle styles used. angle2ref = OrderedDict() angle2ver = OrderedDict() angle2ref_or = OrderedDict() angle2ver_or = OrderedDict() angle2ver_bb = OrderedDict() angle2ver_bb_or = OrderedDict() angle2ref_bb = OrderedDict() angle2ref_bb_or = OrderedDict() angle2ver_ba = OrderedDict() angle2ver_ba_or = OrderedDict() angle2ref_ba = OrderedDict() angle2ref_ba_or = OrderedDict() angle2theta0_or = OrderedDict() angle2theta0_auto_or = OrderedDict() # http://lammps.sandia.gov/doc/dihedral_class2.html dihedral2params = OrderedDict() # store a tuple with the 4-body dihedral # interaction type, and its parameters # for every type of dihedral dihedral2params_or = OrderedDict() #dihedral2class2_d = OrderedDict() # params for the "d" class2 term dihedral2class2_mbt = OrderedDict() # params for the "mbt" class2 term dihedral2class2_mbt_or = OrderedDict() dihedral2class2_ebt = OrderedDict() # params for the "ebt" class2 term dihedral2class2_ebt_or = OrderedDict() #dihedral2sym_ebt = OrderedDict() dihedral2class2_at = OrderedDict() # params for the "at" class2 term dihedral2class2_at_or = OrderedDict() #dihedral2sym_at = OrderedDict() dihedral2class2_aat = OrderedDict() # params for the "aat" class2 term dihedral2class2_aat_or = OrderedDict() #dihedral2sym_aat = OrderedDict() dihedral2class2_bb13 = OrderedDict() # params for the "bb13" class2 term dihedral2class2_bb13_or = OrderedDict() #dihedral2sym_bb13 = OrderedDict() dihedral2priority = OrderedDict() # What is the priority of this interaction? dihedral2priority_or = OrderedDict() dihedral_no_primary_or = OrderedDict() dihedral2style = OrderedDict() # What LAMMPS dihedral style (formula) # is used for a given interaction? dihedral2style_or = OrderedDict() dihedral_styles = set([]) # Contains all dihedral styles used. dihedral2ref = OrderedDict() dihedral2ver = OrderedDict() dihedral2ver_or = OrderedDict() dihedral2ref_or = OrderedDict() dihedral2ver_mbt = OrderedDict() dihedral2ver_mbt_or = OrderedDict() dihedral2ref_mbt = OrderedDict() dihedral2ref_mbt_or = OrderedDict() dihedral2ver_ebt = OrderedDict() dihedral2ver_ebt_or = OrderedDict() dihedral2ref_ebt = OrderedDict() dihedral2ref_ebt_or = OrderedDict() dihedral2ver_at = OrderedDict() dihedral2ver_at_or = OrderedDict() dihedral2ref_at = OrderedDict() dihedral2ref_at_or = OrderedDict() dihedral2ver_aat = OrderedDict() dihedral2ver_aat_or = OrderedDict() dihedral2ref_aat = OrderedDict() dihedral2ref_aat_or = OrderedDict() dihedral2ver_bb13 = OrderedDict() dihedral2ver_bb13_or = OrderedDict() dihedral2ref_bb13 = OrderedDict() dihedral2ref_bb13_or = OrderedDict() # http://lammps.sandia.gov/doc/improper_class2.html improper2params = OrderedDict() # store a tuple with the 4-body improper # interaction type, and its parameters # for every type of impropoer improper2params_or = OrderedDict() improper2class2_aa = OrderedDict() # params for the "aa" class2 term improper2class2_aa_or = OrderedDict() improper2cross = defaultdict(dict) # improper2cross[imsym,imp_name][atoms] stores the # coefficient (K) for the angle-angle ("aa") # improper interactions between a pair of # neighboring 3-body angles (in the .FRC file). # "imp_name" is the name of the improper interaction # (which is a concatination of the central atom and # the 3 surrounding leaf atoms (which are sorted)) # "atoms" indicates, for that K value, the list of # leaf atoms for that K value as they appear in the # corresponding line of the .frc file (however the # and last atom names are swapped if the first # atom name is lexicographically > the last, to # eliminate redundancy and ambiguity.) improper2sym = defaultdict(set) # improper2sym[imp_name] indicates which subset of # leaf atoms (from 0 to 2) are equivalent and can # tolerate having their order rearranged without # effecting the energy. Later on this will be used # to reduce the number of improper interactions that # will be generated by moltemplate. improper2priority = OrderedDict() # What is the priority of this interaction? improper2priority_or = OrderedDict() improper_no_primary_or = OrderedDict() improper2style = OrderedDict() # What LAMMPS improper style (formula) # is used for a given interaction? improper2style_or = OrderedDict() improper_styles = set([]) # Contains all improper styles used. improper2ver = OrderedDict() improper2ver_or = OrderedDict() improper2ref = OrderedDict() improper2ref_or = OrderedDict() improper2ver_aa = OrderedDict() improper2ver_aa_or = OrderedDict() improper2ref_aa = OrderedDict() improper2ref_aa_or = OrderedDict() # Warn users if force field contains terms which cannot yet # be simulated with LAMMPS (as of 2017-10-13) display_OOP_OOP_warning = False display_torsion_torsion_1_warning = False """ --- these next few lines of code appear to be unnecessary. --- I'll probably delete this code in a later version hbond2params = OrderedDict() # lookup hbond parameters and atom types hbond2donors = OrderedDict() # according to the identifier in the 2nd hbond2acceptors = OrderedDict() # column of the "#hbond_definition" hbond2hydrogens = OrderedDict() # section of an .frc file. """ allowed_section_names = set(['#define', # sections used in all MSI force-fields '#atom_types', '#equivalence', '#auto_equivalence', '#nonbond(9-6)', '#nonbond(12-6)', '#quadratic_bond', '#quartic_bond', '#morse_bond', '#quadratic_angle', '#quartic_angle', '#bond-bond', '#bond-angle', '#torsion_1', '#torsion_3', '#middle_bond-torsion_3', '#end_bond-torsion_3', '#angle-torsion_3', '#angle-angle-torsion_1',#(class2 dihedral) '#bond-bond_1_3', #(a class2 dihedral term) '#out_of_plane', '#wilson_out_of_plane', '#angle-angle', #(a class2 improper term) '#out_of_plane-out_of_plane', # UNSUPPORTED '#torsion-torsion_1', # UNSUPPORTED '#bond_increments', '#hbond_definition', # irrelevant? '#templates', '#reference', '#end' ]) icol_type = icol_mass = icol_elem = icol_nbonds = icol_comment = icol_ver = icol_ref = -1 section_name = '' section_is_auto = False sys.stderr.write("parsing file pass1: look for atom types and equivalences...") for iline in range(0, len(lines)): line = lines[iline] sys.stderr.write('line=\"' + line.strip() + '\"\n') tokens = SplitQuotedString(line.strip(), quotes='', comment_char='>') #sys.stderr.write('tokens = ' + str(tokens) + '\n') if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': continue if line.lstrip(' ').find('#') == 0: #sys.stderr.write('allowed_section_names = ' + # str(allowed_section_names) + '\n') if tokens[0] in allowed_section_names: section_name = tokens[0] section_is_auto = tokens[-1].endswith('_auto') tokens_after_section_name = tokens[1:] sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') continue elif not tokens[0] in ('#version', '#define'): raise InputError('Error: Line# '+str(iline) +'\n' ' Unrecognized section name:\n' ' \"' + tokens[0] + '\"\n') elif (len(tokens) == 8) and (section_name == '#equivalence'): if line.lstrip().find('!') == 0: continue lines_equivalences.append(line) elif (len(tokens) == 12) and (section_name == '#auto_equivalence'): if line.lstrip().find('!') == 0: continue lines_auto_equivalences.append(line) elif (len(tokens) > 0) and (section_name == '#atom_types'): # Different FRC files put this information in different # columns. Column order is stored in the !Ver comment line: if line.lstrip().find('!Ver') == 0: tokens = line.strip().split() for i in range(0, len(tokens)): if tokens[i].lower() == 'type': icol_type = i elif tokens[i].lower() == 'mass': icol_mass = i elif tokens[i].lower() == 'element': icol_elem = i elif tokens[i].lower() == 'connections': icol_nbonds = i elif tokens[i].lower() == 'comment': icol_comment = i elif tokens[i].lower() == '!ver': #(version of ff) icol_ver = i elif tokens[i].lower() == 'ref': icol_ref = i assert(icol_ver == 0) if -1 in (icol_type, icol_mass): raise InputError('Error: Invalid #atom_types section.\n' ' The meaning of each column cannot be determined.\n' ' This file needs a valid "!Ver..." comment.\n') if icol_comment == -1: icol_comment = max(icol_type, icol_mass, icol_elem, icol_nbonds) + 1 sys.stderr.write('icol_ver = '+str(icol_ver)+'\n') sys.stderr.write('icol_ref = '+str(icol_ref)+'\n') sys.stderr.write('icol_mass = '+str(icol_mass)+'\n') sys.stderr.write('icol_nelem = '+str(icol_elem)+'\n') sys.stderr.write('icol_nbonds = '+str(icol_nbonds)+'\n') sys.stderr.write('icol_comment = '+str(icol_comment)+'\n') continue tokens = list(map(RemoveOuterQuotes, NSplitQuotedString(line.strip(), icol_comment+1, quotes='', comment_char='>'))) if (len(tokens) > 4): if ((len(type_subset) == 0) or (tokens[1] in type_subset)): aname = EncodeAName(tokens[icol_type]) atom2mass[aname] = str(max(float(tokens[icol_mass]), 1.0e-06)) # Some atoms in cvff.prm have zero mass. Unfortunately this # causes LAMMPS to crash, even if these atoms are never used, # so I give the mass a non-zero value instead. if icol_elem != -1: atom2element[aname] = tokens[icol_elem] if icol_nbonds != -1: atom2numbonds[aname] = int(tokens[icol_nbonds]) atom2descr[aname] = tokens[icol_comment] atom2ver[aname] = tokens[icol_ver] atom2ref[aname] = tokens[icol_ref] elif len(tokens) > 0: raise InputError('Error: Invalid atom line: (line#'+str(iline)+')\n' + '\"'+line.strip()+'\"') atom_types = [x for x in atom2mass] # Now construct the lookup tables and inverse tables # we will need to understand the remainder of the file: if not include_auto_equivalences: atom2ffid = Equivalences2ffids(lines_equivalences, atom_types, atom2equiv_pair, atom2equiv_bond, atom2equiv_angle, atom2equiv_dihedral, atom2equiv_improper) else: atom2ffid = AutoEquivalences2ffids(lines_equivalences, lines_auto_equivalences, atom_types, atom2equiv_pair, atom2equiv_bond, atom2equiv_angle, atom2equiv_dihedral, atom2equiv_improper, atom2auto_pair, atom2auto_bondincr, atom2auto_bond, atom2auto_angleend, atom2auto_anglecenter, atom2auto_dihedralend, atom2auto_dihedralcenter, atom2auto_improperend, atom2auto_impropercenter) for a,e in atom2equiv_pair.items(): equiv_pair2atom[e].add(a) for a,e in atom2equiv_bond.items(): equiv_bond2atom[e].add(a) for a,e in atom2equiv_angle.items(): equiv_angle2atom[e].add(a) for a,e in atom2equiv_dihedral.items(): equiv_dihedral2atom[e].add(a) for a,e in atom2equiv_improper.items(): equiv_improper2atom[e].add(a) # the inverse lookup for '*' matches all atom types for a in atom_types: #equiv_pair2atom['*'].add(EncodeAName(a)) equiv_pair2atom['X'].add(EncodeAName(a)) #equiv_bond2atom['*'].add(EncodeAName(a)) equiv_bond2atom['X'].add(EncodeAName(a)) #equiv_angle2atom['*'].add(EncodeAName(a)) equiv_angle2atom['X'].add(EncodeAName(a)) #equiv_dihedral2atom['*'].add(EncodeAName(a)) equiv_dihedral2atom['X'].add(EncodeAName(a)) #equiv_improper2atom['*'].add(EncodeAName(a)) equiv_improper2atom['X'].add(EncodeAName(a)) for a,e in atom2auto_pair.items(): auto_pair2atom[e].add(a) for a,e in atom2auto_bondincr.items(): auto_bondincr2atom[e].add(a) for a,e in atom2auto_bond.items(): auto_bond2atom[e].add(a) for a,e in atom2auto_angleend.items(): auto_angleend2atom[e].add(a) #auto_angle[0][e].add(a) #auto_angle[2][e].add(a) for a,e in atom2auto_anglecenter.items(): auto_anglecenter2atom[e].add(a) #auto_angle[1][e].add(a) for a,e in atom2auto_dihedralend.items(): auto_dihedralend2atom[e].add(a) #auto_dihedral2atom[0][e].add(a) #auto_dihedral2atom[3][e].add(a) for a,e in atom2auto_dihedralcenter.items(): auto_dihedralcenter2atom[e].add(a) #auto_dihedral2atom[1][e].add(a) #auto_dihedral2atom[2][e].add(a) for a,e in atom2auto_improperend.items(): auto_improperend2atom[e].add(a) for a,e in atom2auto_impropercenter.items(): auto_impropercenter2atom[e].add(a) # the inverse lookup for '*' matches all atom types for a in atom_types: #auto_pair2atom['*'].add(EncodeAName(a)) auto_pair2atom['X'].add(EncodeAName(a)) #auto_bondincr2atom['*'].add(EncodeAName(a)) auto_bondincr2atom['X'].add(EncodeAName(a)) #auto_bond2atom['*'].add(EncodeAName(a)) auto_bond2atom['X'].add(EncodeAName(a)) #auto_angleend2atom['*'].add(EncodeAName(a)) auto_angleend2atom['X'].add(EncodeAName(a)) #auto_anglecenter2atom['*'].add(EncodeAName(a)) auto_anglecenter2atom['X'].add(EncodeAName(a)) #auto_dihedralend2atom['*'].add(EncodeAName(a)) auto_dihedralend2atom['X'].add(EncodeAName(a)) #auto_dihedralcenter2atom['*'].add(EncodeAName(a)) auto_dihedralcenter2atom['X'].add(EncodeAName(a)) #auto_improperend2atom['*'].add(EncodeAName(a)) auto_improperend2atom['X'].add(EncodeAName(a)) #auto_impropercenter2atom['*'].add(EncodeAName(a)) auto_impropercenter2atom['X'].add(EncodeAName(a)) sys.stderr.write("parsing file pass2: look for bonds, bond_increments and nonbonded (pair) interactions...") for iline in range(0, len(lines)): line = lines[iline] sys.stderr.write('line=\"' + line.strip() + '\"\n') tokens = SplitQuotedString(line.strip(), quotes='', comment_char='>') #sys.stderr.write('tokens = ' + str(tokens) + '\n') if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': continue if line.lstrip(' ').find('#') == 0: #sys.stderr.write('allowed_section_names = ' + # str(allowed_section_names) + '\n') if (tokens[0] in allowed_section_names): section_name = tokens[0] section_is_auto = tokens[-1].endswith('_auto') if section_name == '#bond_increments': # SPECIAL CASE: # Either there is something quirky about the frc file # format, or I'm misinterpreting what "_auto" means. # For some reason '#bond_increments' sections are always # labelled with "_auto", even though the atom types are # always ordinary atoms(not "auto" atoms ending in "_"). # I could either ignore the "_auto" label, or I # could go through each line of the "#bond_increments" # section and decide whether these are "auto" atoms # by checking for "_" at the end of each atom name. # Right now, I'm just ignoring the label # and assume they are not auto atoms. section_is_auto = False tokens_after_section_name = tokens[1:] sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') continue elif (not tokens[0] in ('#version','#define')): raise InputError('Error: Line# '+str(iline) +'\n' ' Unrecognized section name:\n' ' \"' + tokens[0] + '\"\n') elif ((len(tokens) > 4) and (section_name == '#nonbond(12-6)') and (pair_styles_selected & set(['lj','lj/cut','lj/cut/coul/long', 'lj/cut/coul/cut','lj/cut/coul/debye', 'lj/cut/coul/dsf','lj/cut/coul/msm', '12-6','nonbond(12-6)']))): if line.lstrip().find('!') == 0: continue atom_name = EncodeAName(tokens[2]) pair2ver[atom_name] = tokens[0] pair2ref[atom_name] = tokens[1] A = float(tokens[3]) B = float(tokens[4]) epsilon = B*B/(4*A) sigma = pow(B/A, 1.0/6) if sigma == 0.0: sigma = 1.0 #(non-zero to avoid nan error later) pair_styles.add('lj/cut/coul/long') pair_style_args['lj/cut/coul/long'] = pair_cutoff pair2style[atom_name] = 'lj/cut/coul/long' pair2params[atom_name] = (str(epsilon)+' '+str(sigma)) pair_mixing_style = 'geometric tail yes' #if pair_style_name.find('lj/cut') == 0: # pair2params[atom_name] = (str(epsilon)+' '+str(sigma)) # pair_mixing_style = 'geometric tail yes' elif ((len(tokens) > 4) and (section_name == '#nonbond(9-6)') and (pair_styles_selected & set(['class2', '9-6', 'nonbond(9-6)', 'lj/class2/coul/long']))): if line.lstrip().find('!') == 0: continue atom_name = EncodeAName(tokens[2]) pair2ver[atom_name] = tokens[0] pair2ref[atom_name] = tokens[1] sigma = tokens[3] epsilon = tokens[4] pair_styles.add('lj/class2/coul/long') pair_style_args['lj/class2/coul/long'] = pair_cutoff pair2style[atom_name] = 'lj/class2/coul/long' pair2params[atom_name] = (epsilon+' '+sigma) pair_mixing_style = 'sixthpower tail yes' #if pair_style_name.find('lj/class2') == 0: # pair2params[atom_name] = (epsilon+' '+sigma) # pair_mixing_style = 'sixthpower tail yes' elif (len(tokens) == 6) and (section_name == '#bond_increments'): if line.lstrip().find('!') == 0: continue aorig = list(map(EncodeAName, tokens[2:4])) delta_q = tokens[4:6] atom_names = [a for a in aorig] # swap the order of the atoms? order_reversed = aorig[0] > aorig[-1] if order_reversed: delta_q.reverse() atom_names.reverse() bond_name = EncodeInteractionName(atom_names, section_is_auto) charge_pair_ver[bond_name] = tokens[0] charge_pair_ref[bond_name] = tokens[1] charge_pair_priority[bond_name] = \ (section_is_auto, DetermineNumericPriority(section_is_auto, tokens[2:4], float(charge_pair_ver[bond_name])), CountChar(bond_name, 'X')) bond2chargepair[bond_name] = (delta_q[0] + ' ' + delta_q[1]) elif ((len(tokens) > 5) and (section_name == '#quadratic_bond') and (bond_styles_selected & set(['harmonic','quadratic','quadratic_bond']))): if line.lstrip().find('!') == 0: continue bond_styles.add('harmonic') atom_names = SortByEnds(list(map(EncodeAName, tokens[2:4]))) bond_name = EncodeInteractionName(atom_names, section_is_auto) bond2ver[bond_name] = tokens[0] bond2ref[bond_name] = tokens[1] bond2priority[bond_name] = \ (section_is_auto, DetermineNumericPriority(section_is_auto, tokens[2:4], float(bond2ver[bond_name])), CountChar(bond_name, 'X')) r0 = tokens[4] k = tokens[5] if not section_is_auto: bond2r0[bond_name] = r0 sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n') else: bond2r0_auto[(atom_names[0], atom_names[1])] = r0 sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n') bond2style[bond_name] = 'harmonic' bond2params[bond_name] = (k+' '+r0) elif ((len(tokens) > 6) and (section_name == '#morse_bond') and (bond_styles_selected & set(['morse','morse_bond']))): if line.lstrip().find('!') == 0: continue bond_styles.add('morse') atom_names = SortByEnds(list(map(EncodeAName, tokens[2:4]))) bond_name = EncodeInteractionName(atom_names, section_is_auto) bond2ver[bond_name] = tokens[0] bond2ref[bond_name] = tokens[1] bond2priority[bond_name] = \ (section_is_auto, DetermineNumericPriority(section_is_auto, tokens[2:4], float(bond2ver[bond_name])), CountChar(bond_name, 'X')) r0 = tokens[4] D = tokens[5] alpha = tokens[6] sys.stderr.write('DEBUG: morse: atom_names = '+str(atom_names)+'\n') if not section_is_auto: bond2r0[bond_name] = r0 sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n') else: bond2r0_auto[(atom_names[0], atom_names[1])] = r0 sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n') bond2style[bond_name] = 'morse' bond2params[bond_name] = (D+' '+alpha+' '+r0) elif ((len(tokens) > 7) and (section_name == '#quartic_bond') and (bond_styles_selected & set(['class2','quartic','quartic_bond']))): if line.lstrip().find('!') == 0: continue bond_styles.add('class2') atom_names = SortByEnds(list(map(EncodeAName, tokens[2:4]))) bond_name = EncodeInteractionName(atom_names, section_is_auto) bond2ver[bond_name] = tokens[0] bond2ref[bond_name] = tokens[1] bond2priority[bond_name] = \ (section_is_auto, DetermineNumericPriority(section_is_auto, tokens[2:4], float(bond2ver[bond_name])), CountChar(bond_name, 'X')) r0 = tokens[4] if not section_is_auto: bond2r0[bond_name] = r0 sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n') else: bond2r0_auto[(atom_names[0], atom_names[1])] = r0 sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n') K2 = tokens[5] K3 = tokens[6] K4 = tokens[7] bond2style[bond_name] = 'class2' bond2params[bond_name] = (r0+' '+K2+' '+K3+' '+K4) sys.stderr.write("parsing file pass3: look for (3-body) angle interactions...") for iline in range(0, len(lines)): line = lines[iline] sys.stderr.write('line=\"' + line.strip() + '\"\n') tokens = SplitQuotedString(line.strip(), quotes='', comment_char='>') #sys.stderr.write('tokens = ' + str(tokens) + '\n') if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': continue if line.lstrip(' ').find('#') == 0: #sys.stderr.write('allowed_section_names = ' + # str(allowed_section_names) + '\n') if (tokens[0] in allowed_section_names): section_name = tokens[0] section_is_auto = tokens[-1].endswith('_auto') tokens_after_section_name = tokens[1:] sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') continue elif (not tokens[0] in ('#version','#define')): raise InputError('Error: Line# '+str(iline) +'\n' ' Unrecognized section name:\n' ' \"' + tokens[0] + '\"\n') elif (len(tokens) > 6) and (section_name == '#quadratic_angle'): if line.lstrip().find('!') == 0: continue atom_names = SortByEnds(list(map(EncodeAName, tokens[2:5]))) angle_name = EncodeInteractionName(atom_names, section_is_auto) angle2ver[angle_name] = tokens[0] angle2ref[angle_name] = tokens[1] angle2priority_or[angle_name] = \ DetermineNumericPriority(section_is_auto, tokens[2:5], float(angle2ver[angle_name])) angle_no_primary_or[angle_name] = False angle2priority[angle_name] = \ (section_is_auto, angle_no_primary_or[angle_name], angle2priority_or[angle_name], CountChar(angle_name, 'X'), 0) theta0 = tokens[5] k = tokens[6] if not section_is_auto: angle2theta0_or[angle_name] = theta0 sys.stderr.write('angle2theta0_or['+angle_name+'] = ' + str(theta0) + '\n') else: angle2theta0_auto_or[(atom_names[0], atom_names[1], atom_names[2])] = theta0 sys.stderr.write('angle2theta0_auto_or['+str(atom_names)+'] = ' + str(theta0) + '\n') if (angle_styles_selected & set(['harmonic', 'quadratic', 'quadratic_angle'])): angle_styles.add('harmonic') angle2style[angle_name] = 'harmonic' angle2params[angle_name] = (k+' '+theta0) elif (angle_styles_selected & set(['class2', 'quartic', 'quartic_angle'])): # Then this is a special case of the class2 angle where # the (theta-theta0)^3 and (theta-theta0)^4 terms = 0 angle_styles.add('class2') angle2style_or[angle_name] = 'class2' angle2params_or[angle_name] = (theta0+' '+k+' 0 0') elif ((len(tokens) > 8) and (section_name == '#quartic_angle') and (angle_styles_selected & set(['class2','quartic','quartic_angle']))): if line.lstrip().find('!') == 0: continue angle_styles.add('class2') atom_names = SortByEnds(list(map(EncodeAName, tokens[2:5]))) ang_name_orig = EncodeInteractionName(atom_names, section_is_auto) version = tokens[0] reference = tokens[1] angle2ver_or[ang_name_orig] = version angle2ref_or[ang_name_orig] = reference angle2priority_or[ang_name_orig] = \ DetermineNumericPriority(section_is_auto, tokens[2:5], float(angle2ver_or[ang_name_orig])) angle_no_primary_or[ang_name_orig] = False # Commenting out. This will be set later on: #angle2priority[ang_name_orig] = \ # (section_is_auto, # angle_no_primary_or[ang_name_orig], # angle2priority_or[ang_name_orig], # CountChar(ang_name_orig, 'X'), # CountChar(ang_name_full, 'X')-CountChar(ang_name_orig, 'X')) theta0 = tokens[5] if not section_is_auto: angle2theta0_or[ang_name_orig] = theta0 sys.stderr.write('angle2theta0_or['+ang_name_orig+'] = ' + str(theta0) + '\n') else: angle2theta0_auto_or[(atom_names[0], atom_names[1], atom_names[2])] = theta0 sys.stderr.write('angle2theta0_auto_or['+str(atom_names)+'] = ' + str(theta0) + '\n') K2 = tokens[6] K3 = tokens[7] K4 = tokens[8] angle2style_or[ang_name_orig] = 'class2' angle2params_or[ang_name_orig] = [theta0, K2, K3, K4] if not ang_name_orig in angle2class2_bb_or: angle2class2_bb_or[ang_name_orig] = '0.0' # default value angle2ver_bb_or[ang_name_orig] = version # default value angle2ref_bb_or[ang_name_orig] = reference # default value if not ang_name_orig in angle2class2_ba_or: angle2class2_ba_or[ang_name_orig] = ['0.0', '0.0'] # default value angle2ver_ba_or[ang_name_orig] = version # default value angle2ref_ba_or[ang_name_orig] = reference # default value elif ((len(tokens) > 5) and (section_name in ('#bond-bond', '#bond-angle')) and (angle_styles_selected & set(['class2', 'quartic', 'quartic_angle']))): if line.lstrip().find('!') == 0: continue version = tokens[0] reference = tokens[1] if line.lstrip().find('!') == 0: continue aorig = list(map(EncodeAName, tokens[2:5])) atom_names = SortByEnds(aorig) ang_name_orig = EncodeInteractionName(atom_names, section_is_auto) K = ['', ''] K[0] = tokens[5] K[1] = K[0] if len(tokens) > 6: K[1] = tokens[6] order_reversed = aorig[0] > aorig[-1] if order_reversed: K.reverse() if (section_name == '#bond-bond'): angle2class2_bb_or[ang_name_orig] = K[0] angle2ver_bb_or[ang_name_orig] = version angle2ref_bb_or[ang_name_orig] = reference elif (section_name == '#bond-angle'): angle2class2_ba_or[ang_name_orig] = [k for k in K] angle2ver_ba_or[ang_name_orig] = version angle2ref_ba_or[ang_name_orig] = reference if not ang_name_orig in angle2params_or: angle_no_primary_or[ang_name_orig] = True #only cross terms have been defined so far angle2params_or[ang_name_orig] = ['0.0', '0.0', '0.0', '0.0'] # default value angle2ver_or[ang_name_orig] = version angle2ref_or[ang_name_orig] = reference angle2priority_or[ang_name_orig] = 0.0 sys.stderr.write("parsing file pass4: look for dihedrals(torsions) and impropers(out_of_plane)...") for iline in range(0, len(lines)): line = lines[iline] sys.stderr.write('line=\"' + line.strip() + '\"\n') tokens = SplitQuotedString(line.strip(), quotes='', comment_char='>') #sys.stderr.write('tokens = ' + str(tokens) + '\n') if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': continue if line.lstrip(' ').find('#') == 0: #sys.stderr.write('allowed_section_names = ' + # str(allowed_section_names) + '\n') if (tokens[0] in allowed_section_names): section_name = tokens[0] section_is_auto = tokens[-1].endswith('_auto') tokens_after_section_name = tokens[1:] sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') continue elif (not tokens[0] in ('#version','#define')): raise InputError('Error: Line# '+str(iline) +'\n' ' Unrecognized section name:\n' ' \"' + tokens[0] + '\"\n') elif (len(tokens) > 8) and (section_name == '#torsion_1'): if line.lstrip().find('!') == 0: continue atom_names = SortByEnds(list(map(EncodeAName, tokens[2:6]))) dihedral_name = EncodeInteractionName(atom_names, section_is_auto) dihedral2ver[dihedral_name] = tokens[0] dihedral2ref[dihedral_name] = tokens[1] dihedral2priority_or[dihedral_name] = \ DetermineNumericPriority(section_is_auto, tokens[2:6], float(dihedral2ver[dihedral_name])) dihedral_no_primary_or[dihedral_name] = False dihedral2priority[dihedral_name] = \ (section_is_auto, dihedral_no_primary_or[dihedral_name], dihedral2priority_or[dihedral_name], CountChar(dihedral_name, 'X'), 0) K = tokens[6] n = tokens[7] d = tokens[8] w = '0.0' #ignore: this is only used by the CHARMM force field if (dihedral_styles_selected & set(['charmm','torsion_1'])): dihedral_styles.add('charmm') dihedral2style[dihedral_name] = 'charmm' #dihedral2params_or[dihedral_name] = [K,n,d,w] dihedral2params[dihedral_name] = (K+' '+n+' '+d+' '+w) elif (dihedral_styles_selected & set(['class2','torsion_3'])): # Then this is a special case of the class2 angle # lacking the higher terms in the Fourier series dihedral_styles.add('class2') dihedral2style[dihedral_name] = 'class2' dihedral2params_or[dihedral_name] = [K,d,0,0,0,0] elif ((len(tokens) > 7) and (section_name == '#torsion_3') and (dihedral_styles_selected & set(['class2','torsion_3']))): if line.lstrip().find('!') == 0: continue dihedral_styles.add('class2') atom_names = SortByEnds(list(map(EncodeAName, tokens[2:6]))) dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) version = tokens[0] reference = tokens[1] dihedral2priority_or[dih_name_orig] = \ DetermineNumericPriority(section_is_auto, tokens[2:6], float(version)) dihedral_no_primary_or[dih_name_orig] = False # Commenting out. This will be set later on: #dihedral2priority[dih_name_orig] = \ # (section_is_auto, # dihedral_no_primary_or[dih_name_orig], # dihedral2priority_or[dih_name_orig], # CountChar(dih_name_orig, 'X'), # CountChar(dih_name_full, 'X')-CountChar(dih_name_orig, 'X')) V1 = tokens[6] phi0_1 = tokens[7] V2 = phi0_2 = V3 = phi0_3 = '0.0' if len(tokens) > 9: V2 = tokens[8] phi0_2 = tokens[9] if len(tokens) > 11: V3 = tokens[10] phi0_3 = tokens[11] dihedral2style_or[dih_name_orig] = 'class2' dihedral2ver_or[dih_name_orig] = version dihedral2ref_or[dih_name_orig] = reference dihedral2params_or[dih_name_orig] = [V1, phi0_1, V2, phi0_2, V3, phi0_3] # default values for cross terms: if not dih_name_orig in dihedral2class2_mbt_or: dihedral2class2_mbt_or[dih_name_orig] = ['0.0','0.0','0.0'] # default value dihedral2ver_mbt_or[dih_name_orig] = version dihedral2ref_mbt_or[dih_name_orig] = reference if not dih_name_orig in dihedral2class2_ebt_or: dihedral2class2_ebt_or[dih_name_orig] = [['0.0','0.0','0.0'],['0.0','0.0','0.0']] # default value dihedral2ver_ebt_or[dih_name_orig] = version dihedral2ref_ebt_or[dih_name_orig] = reference if not dih_name_orig in dihedral2class2_bb13_or: dihedral2class2_bb13_or[dih_name_orig] = '0.0' # default value dihedral2ver_bb13_or[dih_name_orig] = version dihedral2ref_bb13_or[dih_name_orig] = reference if not dih_name_orig in dihedral2class2_at_or: dihedral2class2_at_or[dih_name_orig] = [['0.0','0.0','0.0'],['0.0','0.0','0.0']] # default value dihedral2ver_at_or[dih_name_orig] = version dihedral2ref_at_or[dih_name_orig] = reference if not dih_name_orig in dihedral2class2_aat_or: dihedral2class2_aat_or[dih_name_orig] = '0.0' # default value dihedral2ver_aat_or[dih_name_orig] = version dihedral2ref_aat_or[dih_name_orig] = reference elif ((len(tokens) > 6) and (section_name == '#middle_bond-torsion_3') and (dihedral_styles_selected & set(['class2','torsion_3']))): if line.lstrip().find('!') == 0: continue dihedral_styles.add('class2') version = tokens[0] reference = tokens[1] if line.lstrip().find('!') == 0: continue aorig = list(map(EncodeAName, tokens[2:6])) atom_names = SortByEnds(aorig) Fmbt = [tokens[6], '0.0', '0.0'] if len(tokens) > 7: Fmbt[1] = tokens[7] if len(tokens) > 8: Fmbt[2] = tokens[8] dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) #sys.stderr.write('DEBUG: (a2,a3) = '+str((a2,a3))+', ' # ' (b1,b2) = '+str(batoms)+'\n') dihedral2style[dih_name_orig] = 'class2' dihedral2class2_mbt_or[dih_name_orig] = [F for F in Fmbt] dihedral2ver_mbt_or[dih_name_orig] = version dihedral2ref_mbt_or[dih_name_orig] = reference if not dih_name_orig in dihedral2params_or: dihedral_no_primary_or[dih_name_orig] = True #only cross terms have been defined so far dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0'] dihedral2ver_or[dih_name_orig] = version dihedral2ref_or[dih_name_orig] = reference dihedral2priority_or[dih_name_orig] = 0.0 elif ((len(tokens) > 6) and (section_name in ('#end_bond-torsion_3', '#bond-bond_1_3')) and (dihedral_styles_selected & set(['class2', 'torsion_3']))): if line.lstrip().find('!') == 0: continue dihedral_styles.add('class2') version = tokens[0] reference = tokens[1] if line.lstrip().find('!') == 0: continue aorig = list(map(EncodeAName, tokens[2:6])) atom_names = SortByEnds(aorig) dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) dihedral2style[dih_name_orig] = 'class2' if section_name == '#end_bond-torsion_3': Febt = [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]] Febt[0][0] = tokens[6] if len(tokens) > 7: Febt[0][1] = tokens[7] if len(tokens) > 8: Febt[0][2] = tokens[8] Febt[1][0] = Febt[0][0] Febt[1][1] = Febt[0][1] Febt[1][2] = Febt[0][2] if len(tokens) > 9: Febt[1][0] = tokens[9] if len(tokens) > 10: Febt[1][1] = tokens[10] if len(tokens) > 11: Febt[1][2] = tokens[11] order_reversed = aorig[0] > aorig[-1] if order_reversed: Febt.reverse() dihedral2class2_ebt_or[dih_name_orig] = [ [F_ij for F_ij in F_i] for F_i in Febt] #deep copy of Febt[][] dihedral2ver_ebt_or[dih_name_orig] = version dihedral2ref_ebt_or[dih_name_orig] = reference elif section_name == '#bond-bond_1_3': Kbb13 = tokens[6] #dihedral2ver_bb13[dih_name_orig] = version dihedral2class2_bb13_or[dih_name_orig] = Kbb13 dihedral2ver_bb13_or[dih_name_orig] = version dihedral2ref_bb13_or[dih_name_orig] = reference else: assert(False) if not dih_name_orig in dihedral2params_or: dihedral_no_primary_or[dih_name_orig] = True #only cross terms have been defined so far dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0'] dihedral2ver_or[dih_name_orig] = version dihedral2ref_or[dih_name_orig] = reference dihedral2priority_or[dih_name_orig] = 0.0 elif ((len(tokens) > 6) and (section_name in ('#angle-torsion_3', '#angle-angle-torsion_1')) and (dihedral_styles_selected & set(['class2', 'torsion_3']))): if line.lstrip().find('!') == 0: continue dihedral_styles.add('class2') version = tokens[0] reference = tokens[1] if line.lstrip().find('!') == 0: continue aorig = list(map(EncodeAName, tokens[2:6])) atom_names = SortByEnds(aorig) dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) dihedral2style[dih_name_orig] = 'class2' if section_name == '#angle-torsion_3': Fat = [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]] Fat[0][0] = tokens[6] if len(tokens) > 7: Fat[0][1] = tokens[7] if len(tokens) > 8: Fat[0][2] = tokens[8] Fat[1][0] = Fat[0][0] Fat[1][1] = Fat[0][1] Fat[1][2] = Fat[0][2] if len(tokens) > 9: Fat[1][0] = tokens[9] if len(tokens) > 10: Fat[1][1] = tokens[10] if len(tokens) > 11: Fat[1][2] = tokens[11] order_reversed = aorig[0] > aorig[-1] if order_reversed: Fat.reverse() Fat[0].reverse() Fat[1].reverse() dihedral2class2_at_or[dih_name_orig] = [ [F_ij for F_ij in F_i] for F_i in Fat] #deep copy of Fat dihedral2ver_at_or[dih_name_orig] = version dihedral2ref_at_or[dih_name_orig] = reference elif section_name == '#angle-angle-torsion_1': Kaat = tokens[6] dihedral2class2_aat_or[dih_name_orig] = Kaat dihedral2ver_aat_or[dih_name_orig] = version dihedral2ref_aat_or[dih_name_orig] = reference else: assert(False) if not dih_name_orig in dihedral2params_or: dihedral_no_primary_or[dih_name_orig] = True #only cross terms have been defined so far dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0'] # default value dihedral2ver_or[dih_name_orig] = version dihedral2ref_or[dih_name_orig] = reference dihedral2priority_or[dih_name_orig] = 0.0 elif ((len(tokens) > 8) and (section_name == '#out_of_plane') and (improper_styles_selected & set(['cvff','out_of_plane']))): if line.lstrip().find('!') == 0: continue improper_styles.add('cvff') aorig = list(map(EncodeAName, tokens[2:6])) atom_names,_ignore = OOPImproperNameSort(tokens[2:6]) improper_name = EncodeInteractionName(atom_names, section_is_auto) imsym = improper_symmetry_subgraph_or[improper_name] = 'cenJswapIL' #improper_symmetry_subgraph[impsym,improper_name] = imsym # CONTINUEHERE #subgraph2impname['cenJswapIL'].add(improper_name) #?? improper2ver[imsym,improper_name] = tokens[0] improper2ref[imsym,improper_name] = tokens[1] improper2priority_or[improper_name] = \ DetermineNumericPriority(section_is_auto, tokens[2:6], float(improper2ver[imsym,improper_name])) improper_no_primary_or[imp_name_orig] = False improper2priority[imsym,improper_name] = \ (section_is_auto, improper_no_primary_or[imp_name_orig], improper2priority_or[improper_name], CountChar(improper_name, 'X'), 0) K = tokens[6] n = tokens[7] chi0 = tokens[8] improper2style[imsym,improper_name] = 'cvff' improper2params[imsym,improper_name] = (Kchi+' '+n+' '+chi0) #if improper_style_name == 'cvff': # improper2params[improper_name] = (Kchi+' '+n+' '+chi0) # improper_symmetry_subgraph_or[improper_name] = 'cenJswapIL' elif ((len(tokens) > 7) and (section_name == '#wilson_out_of_plane') and (improper_styles_selected and set(['class2','wilson_out_of_plane']))): if line.lstrip().find('!') == 0: continue improper_styles.add('class2') sys.stderr.write('tokens = ' + str(tokens) + '\n') version = tokens[0] reference = tokens[1] aorig = list(map(EncodeAName, tokens[2:6])) # To avoid redundancy, it is necessary to order the atoms # in the interaction so that two equivalent ways of ordering # the atoms in an improper interaction do not get misinterpreted # as two different types of improper interactions. So we sort # the 3 "leaf" atoms surrounding the central "hub" by name. atom_names, permutation = Class2ImproperNameSort(tokens[2:6]) # This will effect the formula for the energy. # (specifically the "chi0" parameter) # When we lookup the various cross-term interactions for that # same improper interaction, we will be sure to sort them # in the same way to make sure those interactions are # associated with the same improper interaction. imp_name_orig = EncodeInteractionName(atom_names, section_is_auto) #improper_symmetry_subgraph_or[improper_name] = 'impropers_nosym' (<--no) imsym = improper_symmetry_subgraph_or[imp_name_orig] = 'cenJsortIKL' #improper_symmetry_subgraph[impsym,improper_name] = imsym improper2ver_or[imp_name_orig] = version improper2ref_or[imp_name_orig] = reference improper2priority_or[imp_name_orig] = \ DetermineNumericPriority(section_is_auto, tokens[2:6], float(improper2ver_or[imp_name_orig])) improper_no_primary_or[imp_name_orig] = False # Commenting out. This will be set later on: #improper2priority[imp_name_orig] = \ # (section_is_auto, # improper_no_primary_or[imp_name_orig], # improper2priority_or[imp_name_orig], # CountChar(imp_name_orig, 'X'), # CountChar(imp_name_full, 'X')-CountChar(imp_name_orig, 'X')) K = tokens[6] chi0 = tokens[7] if Parity(permutation) != 0: # Each time the order of a pair of atoms is swapped in # the interaction, all 3 of the "X" (chi) angles change sign # The formula for the ordinary term in the improper # interaction is Ei = K*((Xijkl + Xkjli + Xljik)/3 - chi0)^2 # This formula is invariant if we change the sign of all # Xijkl, Xkjli, Xljik, chi0 # Hence, we can account for a change in atom order by # changing the sign of the "chi0" parameter. # We calculate the "Parity" of the permutation (ie whether # the permutation has an even or odd number of swaps) # and multiply chi0 by -1 for each swap. # It's not clear if this is necessary since in practice # the "chi0" parameter is usually zero. chi0 = str(-1.0*float(chi0)) # same as ('-' + chi0) improper2style_or[imp_name_orig] = 'class2' improper2params_or[imp_name_orig] = [K, chi0] #improper2params[imp_name_orig] = K + ' ' + chi0 # default values for cross terms: if not imp_name_orig in improper2class2_aa_or: improper2class2_aa_or[imp_name_orig] = '0.0' #(default) improper2ver_aa_or[imp_name_orig] = version improper2ref_aa_or[imp_name_orig] = reference # Initially, set all of the angle-angle cross terms to zero # Start with the first cross term between aorig[0],aorig[1],aorig[2] & aorig[2],aorig[1],aorig[3] improper2cross[imsym,imp_name_orig][ImCrossTermID([aorig[0],aorig[1],aorig[2],aorig[3]])] = '0.0' # ...then cyclically permute the 3 "leaf" atoms (aorig[0], aorig[2], aorig[3]) around the "hub" atom (aorig[1]) improper2cross[imsym,imp_name_orig][ImCrossTermID([aorig[2],aorig[1],aorig[3],aorig[0]])] = '0.0' improper2cross[imsym,imp_name_orig][ImCrossTermID([aorig[3],aorig[1],aorig[0],aorig[2]])] = '0.0' elif ((len(tokens) > 6) and (section_name == '#angle-angle') and (improper_styles_selected and set(['class2','wilson_out_of_plane']))): if line.lstrip().find('!') == 0: continue improper_styles.add('class2') version = tokens[0] reference = tokens[1] aorig = list(map(EncodeAName, tokens[2:6])) atom_names, permutation = Class2ImproperNameSort(tokens[2:6]) imp_name_orig = EncodeInteractionName(atom_names, section_is_auto) imsym = improper_symmetry_subgraph_or[imp_name_orig] = 'cenJsortIKL' #improper_symmetry_subgraph[impsym,improper_name] = imsym improper2ver_aa_or[imp_name_orig] = version improper2ref_aa_or[imp_name_orig] = reference K = tokens[6] improper2style_or[imp_name_orig] = 'class2' if not imp_name_orig in improper2params_or: improper_no_primary_or[imp_name_orig] = True #only cross terms have been defined so far improper2params_or[imp_name_orig] = ['0.0', '0.0'] improper2ver_or[imp_name_orig] = version improper2ref_or[imp_name_orig] = reference improper2priority_or[imp_name_orig] = 0.0 if not imp_name_orig in improper2cross: # then initialize all of the cross terms to zero improper2cross[imsym,imp_name_orig][ImCrossTermID([aorig[0],aorig[1],aorig[2],aorig[3]])] = '0.0' # ...then cyclically permute the 3 "leaf" atoms (aorig[0], aorig[2], aorig[3]) around the "hub" atom (aorig[1]) improper2cross[imsym,imp_name_orig][ImCrossTermID([aorig[2],aorig[1],aorig[3],aorig[0]])] = '0.0' improper2cross[imsym,imp_name_orig][ImCrossTermID([aorig[3],aorig[1],aorig[0],aorig[2]])] = '0.0' #improper2class2_aa_or[imp_name_orig] = K (not needed) improper2cross[imsym,imp_name_orig][ImCrossTermID(aorig)] = K elif (len(tokens) > 0) and (section_name == '#out_of_plane-out_of_plane'): if line.lstrip().find('!') == 0: continue display_OOP_OOP_warning = True elif (len(tokens) > 0) and (section_name == '#torsion-torsion_1'): if line.lstrip().find('!') == 0: continue display_torsion_torsion_1_warning = True elif section_name == '#templates': #if line.lstrip().find('!') == 0: # continue lines_templates.append(line) elif section_name == '#reference': if line.lstrip().find('!') == 0: continue if len(tokens_after_section_name) > 0: ref_number = int(tokens_after_section_name[0]) if len(line.strip()) > 0: lines_references[ref_number].append(line) """ --- these next few lines of code appear to be unnecessary. --- I'll probably delete this code in a later version elif (len(tokens) > 3) and (section_name == '#hbond_definition'): hbondID = tokens[1] if tokens[2] == 'distance': hbond2distance[hbondID] = tokens[3] if tokens[2] == 'angle': hbond2angle[hbondID] = tokens[3] if tokens[2] == 'donors': hbond2donors[hbondID] = list(map(EncodeAName, tokens[2:])) if tokens[2] == 'acceptors': hbond2acceptors[hbondID] = list(map(EncodeAname(),tokens[2:])) """ if display_OOP_OOP_warning: lines_warnings.append('###########################################################\n' '# WARNING\n' '# ALL \"out-of-plane_out-of_plane\" INTERACTIONS ARE IGNORED.\n' '# CHECK THAT THESE TERMS ARE NEGLEGIBLY SMALL.\n' '# \"out-of-plane_out-of_plane\" interactions are not yet supported in LAMMPS\n' '# (...as of 2017-10-13) There is no way that moltemplate can produce\n' '# LAMMPS compatible parameter files for these interactions.\n' '###########################################################\n') if display_torsion_torsion_1_warning: lines_warnings.append('###########################################################\n' '# WARNING\n' '# ALL \"torsion_torsion_1\" INTERACTIONS ARE IGNORED.\n' '# CHECK THAT THESE TERMS ARE NEGLEGIBLY SMALL.\n' '# \"torsion_torsion_1\" interactions are not yet supported in LAMMPS\n' '# (...as of 2017-10-13) There is no way that moltemplate can produce\n' '# LAMMPS compatible parameter files for these interactions.\n' '###########################################################\n') sys.stderr.write(' done.\n' 'building lookup tables...') """ --- these next few lines of code appear to be unnecessary. --- I'll probably delete them eventually if len(hbond2params) > 0: sys.stdout.write('\n\n write_once("In Settings") {\n') if hbond_style == 'hbond/dreiding/lj': for hbondID, angle in hbond2angle: hbond2params[hbondID] = hbond2distance[hbondID]+' '+hbond2angle[hbondID] ##<--this is not correct for hbondID, params in hbond2params: for donor in hbond2donors[hbondID]: for acceptor in hbond2acceptors[hbondID]: for hydrogen in hbond2hydrogens[hbondID]: sys.stdout.write('pair_coeff @atom:'+donor+' @atom:'+acceptor+' '+hbond_style+' @atom:'+hydrogen+' i '+params+'\n') sys.stdout.write(' } # (DREIDING style H-bond parameters)\n\n\n') """ sys.stderr.write(" done.\n") sys.stderr.write("Trying all combinations of atom types...") ##################### POST-PROCESSING ######################## for ang_name_orig in angle2params_or: is_auto = (ang_name_orig.find('auto_') == 0) atom_names = ExtractANames(ang_name_orig) num_angles = 0 atom_combos = [set([]), set([]), set([])] # We must consider every possible combination of atom types # which satisfy BOTH angle_equivalences and bond_equivalences. # ...AND we must consider BOTH regular AND auto equivalences. # For each combination generate a separate @angle interaction. # (I fear this will make the resulting .LT file large.) # Use different auto equivalence lookup tables for different # atoms in the interaction. (ie the "center" and "end" atoms) auto_angle2atom = [auto_angleend2atom, auto_anglecenter2atom, auto_angleend2atom] for i in range(0, 3): angle_atom_name = atom_names[i] sys.stderr.write('DEBUG: angle_atom_name = '+angle_atom_name+'\n') if not is_auto: assert(angle_atom_name[-1] != '_') # assume regular equivalences when looking up atom types sys.stderr.write('DEBUG: equiv_angle2atom['+angle_atom_name+'] = '+ str(equiv_angle2atom[angle_atom_name])+'\n') for a in equiv_angle2atom[angle_atom_name]: atom_combos[i].add(a) else: #assert((angle_atom_name[-1] == '_') or (angle_atom_name[0] == '*')) (<--some exceptions. don't assert this) # assume "auto" equivalences when looking up atom types sys.stderr.write('DEBUG: auto_angle2atom['+str(i)+']['+angle_atom_name+'] = \n' ' '+str(equiv_angle2atom[i][angle_atom_name])+'\n') for a in auto_angle2atom[i][angle_atom_name]: atom_combos[i].add(a) found_at_least_one = False #for a1 in atom_combos[0]: for a1 in sorted(list(atom_combos[0])): #for a2 in atom_combos[1]: for a2 in sorted(list(atom_combos[1])): #sys.stderr.write('atom2auto_bond = '+str(atom2auto_bond)+'\n') bond_data1 = LookupBondLength(a1, a2, atom2equiv_bond, bond2r0, atom2auto_bond, bond2r0_auto) if bond_data1 == None: # Save time by continuing only if a continue # bond was defined between a1 and a2 #for a3 in atom_combos[2]: for a3 in sorted(list(atom_combos[2])): bond_data2 = LookupBondLength(a2, a3, atom2equiv_bond, bond2r0, atom2auto_bond, bond2r0_auto) if bond_data2 == None: continue #bond lengths: r0s = [0.0, 0.0] #equivalent atom names used to lookup the bonds: batoms = [['', ''], ['', '']] #were "auto" equivalences needed to lookup the bond length? b_is_auto = [False, False] r0s[0], batoms[0], b_is_auto[0] = bond_data1 r0s[1], batoms[1], b_is_auto[1] = bond_data2 order_reversed = aorig[0] > aorig[-1] if order_reversed: batoms.reverse() batoms[0].reverse() batoms[1].reverse() b_is_auto.reverse() ang_name_full = (ang_name_orig + '~' + EncodeInteractionName(batoms[0], b_is_auto[0]) + '~' + EncodeInteractionName(batoms[1], b_is_auto[1])) #sys.stderr.write('DEBUG: (a1,a2,a3) = '+str((a1,a2,a3))+', ' # ' (b11,b12,b21,b22) = '+str(batoms)+'\n') angle2ref_or[ang_name_full] = reference angle2style_or[ang_name_full] = 'class2' theta0_K_params = angle2params_or[ang_name_orig] angle2params[ang_name_full] = ' '.join(theta0_K_params) if ang_name_orig in angle2class2_bb_or: Kbb = angle2class2_bb_or[ang_name_orig] assert(ang_name_orig in angle2ver_bb_or) assert(ang_name_orig in angle2ref_bb_or) else: #(use default values) Kbb = '0.0' angle2class2_bb_or[ang_name_orig] = Kbb angle2ver_bb_or[ang_name_orig] = angle2ver_or[ang_name_orig] angle2ref_bb_or[ang_name_orig] = angle2ref_or[ang_name_orig] angle2class2_bb[ang_name_full] = (Kbb+' '+r0s[0]+' '+r0s[1]) angle2priority_bb = \ DetermineNumericPriority(is_auto, batoms[0] + batoms[1], float(angle2ver_bb_or[ang_name_orig])) angle2ver_bb[ang_name_full] = angle2ver_bb_or[ang_name_orig] angle2ref_bb[ang_name_full] = angle2ref_bb_or[ang_name_orig] if ang_name_orig in angle2class2_ba_or: Kba = angle2class2_ba_or[ang_name_orig] assert(ang_name_orig in angle2ver_ba_or) assert(ang_name_orig in angle2ref_ba_or) else: #(use default values) Kba = ['0.0', '0.0'] angle2class2_ba_or[ang_name_orig] = Kba angle2ver_ba_or[ang_name_orig] = angle2ver_or[ang_name_orig] angle2ref_ba_or[ang_name_orig] = angle2ref_or[ang_name_orig] angle2class2_ba[ang_name_full] = (Kba[0]+' '+Kba[1]+' '+r0s[0]+' '+r0s[1]) angle2sym_ba = (Kba[0] == Kba[1]) angle2priority_ba = \ DetermineNumericPriority(is_auto, batoms[0] + batoms[1], angle2ver_ba_or[ang_name_orig]) angle2ver_ba[ang_name_full] = angle2ver_ba_or[ang_name_orig] angle2ref_ba[ang_name_full] = angle2ref_ba_or[ang_name_orig] version = max((angle2ver_or[ang_name_orig], angle2ver_bb_or[ang_name_orig], angle2ver_ba_or[ang_name_orig])) angle2ver[ang_name_full] = version angle2ref[ang_name_full] = angle2ref_or[ang_name_orig] angle2style[ang_name_full] = 'class2' angle2priority[ang_name_full] = \ (is_auto, angle_no_primary_or[ang_name_orig], angle2priority_or[ang_name_orig], CountChar(ang_name_orig, 'X'), CountChar(ang_name_full, 'X')-CountChar(ang_name_orig, 'X'), angle2priority_bb, angle2priority_ba) if num_angles < len(angle2params): sys.stderr.write('DEBUG: '+section_name[1:]+' r0 ('+ang_name_full+') = ('+r0s[0]+', '+r0s[1]+')\n') sys.stderr.write('DEBUG: len(angle2class2_bb) = '+str(len(angle2class2_bb))+'\n') sys.stderr.write('DEBUG: '+section_name[1:]+' r0 ('+ang_name_full+') = ('+r0s[0]+', '+r0s[1]+')\n') #sys.stderr.write('DEBUG: len(angle2class2_ba) = '+str(len(angle2class2_ba))+'\n') num_angles = len(angle2params) if ((not angle2sym_ba) and (atom_names[0] == atom_names[2])): raise InputError('Error: Unsupported angle interaction: \"@angle:'+str(ang_name_orig)+'\"\n' ' This interaction has symmetric atom names:\n' ', '.join(atom_names)+'\n' ' and yet it lacks symmetry in the corresponding force field parameters.\n' ' (If this is not a mistake in the .frc file, then explain\n' ' why to andrew so he can fix this.)\n') found_at_least_one = True if not found_at_least_one: lines_warnings.append('# WARNING: Undefined bond length (r0) in angle: ' + ' '.join(atom_names)+'\n') # Then we were unable to define cross terms for this interaction # because at least one of the bond lengths could not be determined. # This usually occurs because most of the .FRC files which are # in circulation are noprimary. We have to handle this gracefully. ang_name_full = (ang_name_orig + '~X~X~X~X~X~X') version = angle2ver_or[ang_name_orig] reference = angle2ref_or[ang_name_orig] angle2ref[ang_name_full] = reference angle2ver[ang_name_full] = version angle2style[ang_name_full] = 'class2' angle2params[ang_name_full] = ' '.join(angle2params_or[ang_name_orig]) angle2priority[ang_name_full] = \ (False, #section_is_auto, False, #angle_no_primary_or[ang_name_orig], angle2priority_or[ang_name_orig], CountChar(ang_name_orig, 'X'), CountChar(ang_name_full, 'X')-CountChar(ang_name_orig, 'X')) # substitute zeros for all the cross term interactions angle2class2_bb[ang_name_full] = '0.0 1.0 1.0' angle2ref_bb[ang_name_full] = reference angle2ver_bb[ang_name_full] = version angle2class2_ba[ang_name_full] = '0.0 0.0 1.0 1.0' angle2ref_ba[ang_name_full] = reference angle2ver_ba[ang_name_full] = version #sys.stderr.write('bond_names = ' + str(bond_names) + '\n') ############ POST-PROCESSING DIHEDRALS ########### for dih_name_orig in dihedral2params_or: #assert(dih_name_orig in dihedral2class2_mbt_or) #assert(dih_name_orig in dihedral2class2_ebt_or) #assert(dih_name_orig in dihedral2class2_bb13_or) #assert(dih_name_orig in dihedral2class2_at_or) #assert(dih_name_orig in dihedral2class2_aat_or) is_auto = (dih_name_orig.find('auto_') == 0) atom_names = ExtractANames(dih_name_orig) num_dihedrals = 0 atom_combos = [set([]), set([]), set([]), set([])] # We must consider every possible combination of atom types # which satisfy all three: # dihedral_equivalences # bond_equivalences # angle_equivalences # ...AND we must consider BOTH regular AND auto equivalences. # For each combination generate a separate @dihedral interaction. # (I fear this will make the resulting .LT file large.) # Use different auto equivalence lookup tables for different # atoms in the interaction. (ie the "center" and "end" atoms) auto_dihedral2atom = [auto_dihedralend2atom, auto_dihedralcenter2atom, auto_dihedralcenter2atom, auto_dihedralend2atom] for i in range(0, 4): dihedral_atom_name = atom_names[i] sys.stderr.write('DEBUG: dihedral_atom_name = '+dihedral_atom_name+'\n') if not is_auto: assert(dihedral_atom_name[-1] != '_') # assume regular equivalences when looking up atom types sys.stderr.write('DEBUG: equiv_dihedral2atom['+dihedral_atom_name+'] = '+ str(equiv_dihedral2atom[dihedral_atom_name])+'\n') for a in equiv_dihedral2atom[dihedral_atom_name]: atom_combos[i].add(a) else: assert((dihedral_atom_name[-1] == '_') or (ange_atom_name[0] == '*')) # assume "auto" equivalences when looking up atom types sys.stderr.write('DEBUG: auto_dihedral2atom['+str(i)+']['+dihedral_atom_name+'] = \n' ' '+str(equiv_dihedral2atom[i][dihedral_atom_name])+'\n') for a in auto_dihedral2atom[i][dihedral_atom_name]: atom_combos[i].add(a) found_at_least_one = False #for a1 in atom_combos[0]: for a1 in sorted(list(atom_combos[0])): #for a2 in atom_combos[1]: for a2 in sorted(list(atom_combos[1])): #sys.stderr.write('atom2auto_bond = '+str(atom2auto_bond)+'\n') bond_data12 = LookupBondLength(a1, a2, atom2equiv_bond, bond2r0, atom2auto_bond, bond2r0_auto) if bond_data12 == None: # Save time by only continuing if a bond was # found between a1 and a2 continue #for a3 in atom_combos[2]: for a3 in sorted(list(atom_combos[2])): bond_data23 = LookupBondLength(a2, a3, atom2equiv_bond, bond2r0, atom2auto_bond, bond2r0_auto) if bond_data23 == None: # Save time by only continuing if a bond was # found between a2 and a3 continue angle_data123 = LookupBondAngle(a1, a2, a3, atom2equiv_angle, angle2theta0_or, [atom2auto_angleend, atom2auto_anglecenter, atom2auto_anglecenter], angle2theta0_auto_or) if angle_data123 == None: # Save time by only continuing if an angle was # found between a1, a2, a3 continue #for a4 in atom_combos[3]: for a4 in sorted(list(atom_combos[3])): bond_data34 = LookupBondLength(a3, a4, atom2equiv_bond, bond2r0, atom2auto_bond, bond2r0_auto) if bond_data34 == None: # Save time by only continuing if a bond was # found between a3 and a4 continue #rest bond lengths: r0s = [0.0, 0.0, 0,0] #equivalent atom names used to lookup the bonds: batoms = [['', ''], ['', ''], ['','']] #are these bond interactions "auto" interactions? #were "auto" equivalences needed to lookup the bond length? b_is_auto = [False, False, False] r0s[0], batoms[0], b_is_auto[0] = bond_data12 r0s[1], batoms[1], b_is_auto[1] = bond_data23 r0s[2], batoms[2], b_is_auto[2] = bond_data34 angle_data234 = LookupBondAngle(a2, a3, a4, atom2equiv_angle, angle2theta0_or, [atom2auto_angleend, atom2auto_anglecenter, atom2auto_anglecenter], angle2theta0_auto_or) if angle_data234 == None: # Save time by only continuing if an angle was # found between a2, a3, a4 continue #rest angles: theta0s = [0.0, 0.0] #equivalent atom names used to lookup angles: aatoms = [['', '',''], ['', '','']] #were "auto" equivalences needed to lookup the bond-angle? a_is_auto = [False, False] theta0s[0], aatoms[0], a_is_auto[0] = angle_data123 theta0s[1], aatoms[1], a_is_auto[1] = angle_data234 order_reversed = aorig[0] > aorig[-1] if order_reversed: batoms.reverse() batoms[0].reverse() batoms[1].reverse() batoms[2].reverse() b_is_auto.reverse() theta0s.reverse() aatoms.reverse() aatoms[0].reverse() aatoms[1].reverse() a_is_auto.reverse() #if is_auto: dih_name_full = (dih_name_orig + '~' + EncodeInteractionName(batoms[0], b_is_auto[0]) + '~' + EncodeInteractionName(batoms[1], b_is_auto[1]) + '~' + EncodeInteractionName(batoms[2], b_is_auto[2]) + '~' + EncodeInteractionName(aatoms[0], a_is_auto[0]) + '~' + EncodeInteractionName(aatoms[1], a_is_auto[1])) #else: # assert(batoms[0][1] == batoms[1][0]) # assert(batoms[1][1] == batoms[2][0]) # assert(aatoms[0][1] == aatoms[1][0]) # assert(aatoms[0][2] == aatoms[1][1]) # dih_name_full = dih_name_orig + '~' + \ # EncodeInteractionName([batoms[0][0], batoms[0][1] # batoms[2][0], batoms[2][1], # aatoms[0][0], aatoms[0][1], # aatoms[0][2], aatoms[1][0]], # False) ########### Fourier terms ########### #if dih_name_orig in dihedral2param_or: V_phi0_params = dihedral2params_or[dih_name_orig] dihedral2params[dih_name_full] = ' '.join(V_phi0_params) #else: # dihedral2params[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0' ########### "mbt", "ebt", and "aat" terms ########### # "mbt" terms: if dih_name_orig in dihedral2class2_mbt_or: Fmbt = dihedral2class2_mbt_or[dih_name_orig] else: Fmbt = ['0.0', '0.0', '0.0'] dihedral2class2_mbt_or[dih_name_orig] = Fmbt dihedral2ver_mbt_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] dihedral2ref_mbt_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] dihedral2class2_mbt[dih_name_full] = \ (Fmbt[0]+' '+Fmbt[1]+' '+Fmbt[2]+' '+r0s[1]) dihedral2priority_mbt = \ DetermineNumericPriority(is_auto, batoms[1], float(dihedral2ver_mbt_or[dih_name_orig])) dihedral2ver_mbt[dih_name_full] = dihedral2ver_mbt_or[dih_name_orig] dihedral2ref_mbt[dih_name_full] = dihedral2ref_mbt_or[dih_name_orig] # "ebt" terms: if dih_name_orig in dihedral2class2_ebt_or: Febt = dihedral2class2_ebt_or[dih_name_orig] dihedral2sym_ebt = ((Febt[0][0] == Febt[1][0]) and (Febt[0][1] == Febt[1][1]) and (Febt[0][2] == Febt[1][2])) #and (r0s[0] == r0s[2])) else: Febt = [['0.0','0.0','0.0'], ['0.0','0.0','0.0']] dihedral2class2_ebt_or[dih_name_orig] = Febt dihedral2ver_ebt_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] dihedral2ref_ebt_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] dihedral2sym_ebt = True dihedral2class2_ebt[dih_name_full]= (Febt[0][0] + ' ' + Febt[0][1] + ' ' + Febt[0][2] + ' ' + Febt[1][0] + ' ' + Febt[1][1] + ' ' + Febt[1][2] + ' ' + r0s[0]+' '+r0s[2]) dihedral2priority_ebt = \ DetermineNumericPriority(is_auto, batoms[0] + batoms[2], float(dihedral2ver_ebt_or[dih_name_orig])) dihedral2ver_ebt[dih_name_full] = dihedral2ver_ebt_or[dih_name_orig] dihedral2ref_ebt[dih_name_full] = dihedral2ref_ebt_or[dih_name_orig] #(Note: large atom_priority number <==> low priority # Only one of the atom priority numbers should be > 0) # "bb13" terms: if dih_name_orig in dihedral2class2_bb13_or: Kbb13 = dihedral2class2_bb13_or[dih_name_orig] #dihedral2sym_bb13 = (r0s[0] == r0s[2]) dihedral2sym_bb13 = True else: Kbb13 = '0.0' dihedral2class2_bb13_or[dih_name_orig] = Kbb13 dihedral2ver_bb13_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] dihedral2ref_bb13_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] dihedral2sym_bb13 = True dihedral2class2_bb13[dih_name_full] = (Kbb13+' '+r0s[0]+' '+r0s[2]) dihedral2priority_bb13 = \ DetermineNumericPriority(is_auto, batoms[0] + batoms[2], float(dihedral2ver_bb13_or[dih_name_orig])) dihedral2ver_bb13[dih_name_full] = dihedral2ver_bb13_or[dih_name_orig] dihedral2ref_bb13[dih_name_full] = dihedral2ref_bb13_or[dih_name_orig] ########### "at" and "aat" terms ########### # "at" terms: if dih_name_orig in dihedral2class2_at_or: Fat = dihedral2class2_at_or[dih_name_orig] dihedral2sym_at = ((Fat[0][0] == Fat[1][0]) and (Fat[0][1] == Fat[1][1]) and (Fat[0][2] == Fat[1][2])) #and (theta0[0] == theta0[1])) else: Fat = [['0.0','0.0','0.0'], ['0.0','0.0','0.0']] dihedral2class2_at_or[dih_name_orig] = Fat dihedral2ver_at_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] dihedral2ref_at_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] dihedral2sym_at = True dihedral2class2_at[dih_name_full] = \ (Fat[0][0] + ' ' + Fat[0][1] + ' ' + Fat[0][2] + ' ' + Fat[1][0] + ' ' + Fat[1][1] + ' ' + Fat[1][2] + ' ' + theta0s[0] + ' ' + theta0s[1]) dihedral2priority_at = \ DetermineNumericPriority(is_auto, aatoms[0] + aatoms[1], float(dihedral2ver_at_or[dih_name_orig])) dihedral2ver_at[dih_name_full] = dihedral2ver_at_or[dih_name_orig] dihedral2ref_at[dih_name_full] = dihedral2ref_at_or[dih_name_orig] # "aat" terms: if dih_name_orig in dihedral2class2_aat_or: Kaat = dihedral2class2_aat_or[dih_name_orig] #dihedral2sym_aat = (theta0[0] == theta0[1]) dihedral2sym_aat = True else: Kaat = '0.0' dihedral2class2_aat_or[dih_name_orig] = Kaat dihedral2ver_aat_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] dihedral2ref_aat_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] dihedral2sym_aat = True dihedral2class2_aat[dih_name_full] = \ (Kaat+' '+theta0s[0]+' '+theta0s[1]) dihedral2priority_aat = \ DetermineNumericPriority(is_auto, aatoms[0] + aatoms[1], float(dihedral2ver_aat_or[dih_name_orig])) dihedral2ver_aat[dih_name_full] = dihedral2ver_aat_or[dih_name_orig] dihedral2ref_aat[dih_name_full] = dihedral2ref_aat_or[dih_name_orig] # ---- What is the priority of this interaction? ---- # # Combining the priority and version information from the # various mbt, ebt, bb13, at, and aat sections. if len(dihedral2params) > num_dihedrals: sys.stderr.write('DEBUG: dihedral['+dih_name_full+']:\n' '(r12,r23,r34) = (' +r0s[0]+','+r0s[1]+','+r0s[2]+') \n' '(theta123,theta234) = (' +theta0s[0]+','+theta0s[1]+') \n') sys.stderr.write('DEBUG: num_dihedrals = len(dihedral2params) = ' +str(len(dihedral2params))+'\n') version = max((dihedral2ver_or[dih_name_orig], dihedral2ver_mbt_or[dih_name_orig], dihedral2ver_ebt_or[dih_name_orig], dihedral2ver_bb13_or[dih_name_orig], dihedral2ver_at_or[dih_name_orig], dihedral2ver_aat_or[dih_name_orig])) dihedral2style[dih_name_full] = 'class2' dihedral2ver[dih_name_full] = version dihedral2ref[dih_name_full] = dihedral2ref_or[dih_name_orig] dihedral2priority[dih_name_full] = \ (is_auto, dihedral_no_primary_or[dih_name_orig], dihedral2priority_or[dih_name_orig], CountChar(dih_name_orig, 'X'), CountChar(dih_name_full, 'X')-CountChar(dih_name_orig, 'X'), dihedral2priority_mbt, dihedral2priority_ebt, dihedral2priority_bb13, dihedral2priority_at, dihedral2priority_aat) num_dihedrals = len(dihedral2params) if ((not (dihedral2sym_ebt and #dihedral2sym_mbt and # (note: symmetry doesn't make sense for mbt) dihedral2sym_at and dihedral2sym_aat and dihedral2sym_bb13)) and ((atom_names[0] == atom_names[3]) and (atom_names[1] == atom_names[2]))): raise InputError('Error: Unsupported dihedral interaction: \"@dihedral:'+str(dih_name_orig)+'\"\n' ' This interaction has symmetric atom names:\n'+ ', '.join(atom_names)+'\n'+ ' and yet it lacks symmetry in the corresponding force field parameters.\n'+ ' (If this is not a mistake in the .frc file, then explain\n'+ ' why to andrew so he can fix this.)\n') found_at_least_one = True #sys.stderr.write('DEBUG: number of interactions = '+str(len(dihedral2class2_bb))+'\n') if not found_at_least_one: lines_warnings.append('# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: ' + #'# the dihedral interaction between: ' + ' '.join(atom_names)+'\n') # Then we were unable to define cross terms for this interaction because # at least one of the bond lengths or bond angles could not be determined. # This usually occurs because most of the .FRC files which are # in circulation are noprimary. We have to handle this gracefully. dih_name_full = (dih_name_orig + '~X~X~X~X~X~X~X~X~X~X~X~X') reference = dihedral2ref_or[dih_name_orig] version = dihedral2ver_or[dih_name_orig] dihedral2ref[dih_name_full] = reference dihedral2ver[dih_name_full] = version dihedral2style[dih_name_full] = 'class2' dihedral2priority[dih_name_full] = \ (False, #section_is_auto, False, #dihedral_no_primary_or[ang_name_orig], dihedral2priority_or[dih_name_orig], CountChar(dih_name_orig, 'X'), # CONTINUEHERE CountChar(dih_name_full, 'X')-CountChar(dih_name_orig, 'X')) dihedral2params[dih_name_full] = ' '.join(dihedral2params_or[dih_name_orig]) # substitute zeros for all the cross term interactions dihedral2class2_mbt[dih_name_full] = '0.0 0.0 0.0 1.0' dihedral2ref_mbt[dih_name_full] = reference dihedral2ver_mbt[dih_name_full] = version dihedral2class2_ebt[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0' dihedral2ref_ebt[dih_name_full] = reference dihedral2ver_ebt[dih_name_full] = version dihedral2class2_bb13[dih_name_full] = '0.0 1.0 1.0' dihedral2ref_bb13[dih_name_full] = reference dihedral2ver_bb13[dih_name_full] = version dihedral2class2_at[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0' dihedral2ref_at[dih_name_full] = reference dihedral2ver_at[dih_name_full] = version dihedral2class2_aat[dih_name_full] = '0.0 120.0 120.0' dihedral2ref_aat[dih_name_full] = reference dihedral2ver_aat[dih_name_full] = version ############ POST-PROCESSING IMPROPERS ########### for imsym,imp_name_orig in improper2cross: if improper2style_or[imp_name_orig] != 'class2': continue assert(imsym == 'cenJsortIKL') assert(imp_name_orig in improper2params_or) is_auto = (imp_name_orig.find('auto') == 0) atom_names = ExtractANames(imp_name_orig) num_impropers = 0 atom_combos = [set([]), set([]), set([]), set([])] # We must consider every possible combination of atom types # which satisfy both: # improper_equivalences # angle_equivalences # ...AND we must consider BOTH regular AND auto equivalences. # For each combination generate a separate @improper interaction. # (I fear this will make the resulting .LT file large.) # Use different auto equivalence lookup tables for different # atoms in the interaction. (ie the "center" and "end" atoms) auto_improper2atom = [auto_improperend2atom, auto_impropercenter2atom, auto_improperend2atom, auto_improperend2atom] for i in range(0, 4): improper_atom_name = atom_names[i] sys.stderr.write('DEBUG: improper_atom_name = '+improper_atom_name+'\n') if not is_auto: assert(improper_atom_name[-1] != '_') # assume regular equivalences when looking up atom types sys.stderr.write('DEBUG: equiv_improper2atom['+improper_atom_name+'] = '+ str(equiv_improper2atom[improper_atom_name])+'\n') for a in equiv_improper2atom[improper_atom_name]: atom_combos[i].add(a) else: assert((improper_atom_name[-1] == '_') or (improper_atom_name[0] == 'X')) # assume "auto" equivalences when looking up atom types sys.stderr.write('DEBUG: auto_improper2atom['+str(i)+']['+improper_atom_name+'] = \n' ' '+str(auto_improper2atom[i][improper_atom_name])+'\n') for a in auto_improper2atom[i][improper_atom_name]: atom_combos[i].add(a) is_auto = IsAutoInteraction(imp_name_orig) # is this an "auto" interaction? atom_names = ExtractANames(imp_name_orig) # names of all 4 atoms lnames = [atom_names[0], atom_names[2], atom_names[3]] # names of "leaf" atoms #M1 = improper2cross[imsym,imp_name_orig][ 2 ] #M2 = improper2cross[imsym,imp_name_orig][ 0 ] #M3 = improper2cross[imsym,imp_name_orig][ 3 ] #try: M1 = improper2cross[imsym,imp_name_orig][ImCrossTermID([atom_names[0], atom_names[1], atom_names[2], atom_names[3]])] #except KeyError: # M1 = '0.0' #try: M2 = improper2cross[imsym,imp_name_orig][ImCrossTermID([atom_names[2], atom_names[1], atom_names[0], atom_names[3]])] #except KeyError: # M2 = '0.0' #try: M3 = improper2cross[imsym,imp_name_orig][ImCrossTermID([atom_names[0], atom_names[1], atom_names[3], atom_names[2]])] #except KeyError: # M3 = '0.0' # ###### Symmetry: ###### # Unfortunately, it's time to wade into the messy issue of symmetry. # We desire a way to detect whether an improper interaction # between 4 atoms is invariant with respect to atom reordering # of the 3 peripheral "leaf" atoms which surround the central atom. # In principle, any rearrangement of atoms would require a separate # class2 improper interaction. However, in some cases, when the # parameters for these rearrangements are symmetric, we can detect # that and warn moltemplate that it is not necessary to generate new # improper interactions for every conceivable permutation of these # atoms. Figuring out when it is safe to do that is a headache. # (...but it's necessary. Otherwise each junction in the molecule # will generate 3*2*1=6 improper interactions which are usually # redundant. This will slow down the simulation significantly # and may make it difficult to compare the resulting LAMMPS # input files with those generated by other tools like msi2lmp.) # # To make this easier, I store the parameters in arrays which # are arranged in a more symmetric way M = [0.0, 0.0, 0.0] theta0 = [0.0, 0.0, 0.0] # noti3[i] = the sorted tuple of integers from the # set {0,1,2} which remain after deleting i noti3 = ((1,2), (0,2), (0,1)) i_neigh = [ ([0,2,3][ noti3[i][0] ], # neighbor leaves of ith leaf [0,2,3][ noti3[i][1] ]) for i in range(0,3)] for i in range(0, 3): # You will notice the pattern "[0,2,3][i]" appears often in the # code below because for class 2 force-fields, the second atom # (with index 1) is the central atom ("hub" atom), and the three # that surround it ("leaf" atoms) have indices 0,2,3. I want # to skip over the central atoms and loop over the leaf atoms imTermID = ImCrossTermID([atom_names[ i_neigh[i][0] ], atom_names[ 1 ], atom_names[ [0,2,3][i] ], atom_names[ i_neigh[i][1] ]]) M[i] = float(improper2cross[imsym,imp_name_orig][imTermID]) ##i_leaf = [0,2,3][i] ##M[i] = float(improper2cross[imsym,imp_name_orig][ i_leaf ]) #angle_name_l = SortByEnds([atom_names[i_neigh[i][0]], # atom_names[ 1 ], # atom_names[i_neigh[i][1]]]) #angle_name = EncodeInteractionName(angle_name_l, is_auto) #theta0[i] = float(angle2theta0_or[angle_name]) for i in range(0, 3): if (M[ noti3[i][0] ] == M[ noti3[i][1] ]): #and (theta0[ noti3[i][0] ] == theta0[ noti3[i][1] ])): # Then it is safe to swap the order of these two atoms in # the list of atoms when looking up force-field parameters improper2sym[imp_name_orig].add(i_neigh[i][0]) improper2sym[imp_name_orig].add(i_neigh[i][1]) # Later, I can use these to decide whether or not I need to # change the default script with symmetry rules. (I'm hoping # that "cenJsortIKL.py" should work in most cases.) # CONTINUEHERE: FIGURE OUT WHETHER TO WORRY ABOUT improper2sym else: if atom_names[i_neigh[i][0]] == atom_names[i_neigh[i][1]]: raise InputError('Error: Unsupported improper interaction: \"@improper:'+str(imp_name_orig)+'\"\n' ' This interaction has matching atom aliases:\n' ' (@atom:'+str(atom_names[i_neigh[i][0]])+ ', @atom:'+str(atom_names[i_neigh[i][1]])+')\n' ' and yet it lacks symmetry in the corresponding force field parameters.\n' ' (If this is not a mistake in the .frc file, then ask andrew to\n' ' fix this limitation.)\n') found_at_least_one = False for a1 in sorted(list(atom_combos[0])): for a2 in sorted(list(atom_combos[1])): sys.stderr.write('DEBUG: improper '+imp_name_orig+' substitutions: '+a1+','+a2+',...\n') for a3 in sorted(list(atom_combos[2])): #(Note: sorting "atom_combos" makes it faster and easier # to follow the loop's progress. This nested loop can be very slow.) theta0s = ['0.0', '0.0', '0.0'] aatoms = [['', '',''], ['', '',''], ['', '', '']] #were "auto" equivalences needed to lookup the bond-angle? a_is_auto = [False, False, False] # Collect information from the different terms in a class2 improper: # http://lammps.sandia.gov/doc/improper_class2.html # Loop over the neighbors of the central atom in each improper # interaction and collect all the Mi and Ti parameters. Collect # them in the order they appear in the formula for the Eaa # term as it appears in the documentation for improper_style class2: # # http://lammps.sandia.gov/doc/improper_class2.html # # Eaa = M1 (Tijk - T0)(Tkjl - T2) + #common leaf node: k (index 2) # M2 (Tijk - T0)(Tijl - T1) + #common leaf node: i (index 0) # M3 (Tijl - T1)(Tkjl - T2) #common leaf node: l (index 3) # (I'm trying to match the variable names used in this web page # I wish the author had chosen the M1,M2,M3, T1,T2,T3 order in more # symmetric way, or at least in a way that makes more sense to me.) #angle_name_l = SortByEnds([atom_names[0], atom_names[1], atom_names[2]]) #angle_name = EncodeInteractionName(angle_name_l, is_auto) #theta01 = angle2theta0_or[angle_name] angle_data = LookupBondAngle(a1, a2, a3, atom2equiv_angle, angle2theta0_or, [atom2auto_improperend, atom2auto_impropercenter, atom2auto_improperend], angle2theta0_auto_or) if angle_data == None: # Save time by only continuing if an angle was # found between a1, a2, a3 continue theta0s[0], aatoms[0], a_is_auto[0] = angle_data for a4 in sorted(list(atom_combos[3])): theta0s[1] = theta0s[2] = '0.0' aatoms[1] = aatoms[2] = ['', '',''] #angle_name_l = SortByEnds(aatoms[0]) #angle_name = EncodeInteractionName(angle_name_l[0], is_auto) #theta02 = angle2theta0_or[angle_name] angle_data = LookupBondAngle(a1, a2, a4, atom2equiv_angle, angle2theta0_or, [atom2auto_improperend, atom2auto_impropercenter, atom2auto_improperend], angle2theta0_auto_or) if angle_data == None: # Save time by only continuing if an angle was # found between a1, a2, a4 continue theta0s[1], aatoms[1], a_is_auto[1] = angle_data #angle_name_l = SortByEnds(aatoms[1]) #angle_name = EncodeInteractionName(angle_name_l, is_auto) #theta03 = angle2theta0_or[angle_name] angle_data = LookupBondAngle(a3, a2, a4, atom2equiv_angle, angle2theta0_or, [atom2auto_improperend, atom2auto_impropercenter, atom2auto_improperend], angle2theta0_auto_or) if angle_data == None: # Save time by only continuing if an angle was # found between a3, a2, a4 continue theta0s[2], aatoms[2], a_is_auto[2] = angle_data # The following asserts checks that the two theta0s # are defined whenever the corresponding M is defined. # (Note: The order is LAMMPS-implementation specific. # See http://lammps.sandia.gov/doc/improper_class2.html) assert((float(theta0s[0]) != 0) or (float(M1) == 0)) assert((float(theta0s[2]) != 0) or (float(M1) == 0)) assert((float(theta0s[0]) != 0) or (float(M2) == 0)) assert((float(theta0s[1]) != 0) or (float(M2) == 0)) assert((float(theta0s[1]) != 0) or (float(M3) == 0)) assert((float(theta0s[2]) != 0) or (float(M3) == 0)) #angle_name_l = SortByEnds(aatoms[2]) #angle_name = EncodeInteractionName(angle_name_l, is_auto) imp_name_full = (imp_name_orig + '~' + EncodeInteractionName(aatoms[0], a_is_auto[0]) + '~' + EncodeInteractionName(aatoms[1], a_is_auto[1]) + '~' + EncodeInteractionName(aatoms[2], a_is_auto[2])) #if imsym,imp_name_orig in improper2params_or: improper2params[imsym,imp_name_full] = ' '.join(improper2params_or[imp_name_orig]) #else: # improper2params[imsym,imp_name_full] = '0.0 0.0' #if imsym,imp_name_orig in improper2cross: improper2class2_aa[imsym,imp_name_full] = \ (str(M1)+' '+str(M2)+' '+str(M3)+' '+ str(theta0s[0])+' '+str(theta0s[1])+' '+str(theta0s[2])) #else: # improper2class2_aa[imsym,imp_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0' # improper2ver_aa_or[imp_name_orig] = improper2ver_or[imp_name_orig] # improper2ref_aa_or[imp_name_orig] = improper2ref_or[imp_name_orig] improper2priority_aa = \ DetermineNumericPriority(is_auto, aatoms[0] + aatoms[1] + aatoms[2], float(improper2ver_aa_or[imp_name_orig])) improper2ver_aa[imsym,imp_name_full] = improper2ver_aa_or[imp_name_orig] improper2ref_aa[imsym,imp_name_full] = improper2ref_aa_or[imp_name_orig] version = max((improper2ver_or[imp_name_orig], improper2ver_aa_or[imp_name_orig])) improper2style[imsym,imp_name_full] = 'class2' improper2ref[imsym,imp_name_full] = improper2ref_or[imp_name_orig] improper2ver[imsym,imp_name_full] = version improper2priority[imsym,imp_name_full] = \ (is_auto, improper_no_primary_or[imp_name_orig], improper2priority_or[imp_name_orig], CountChar(imp_name_orig, 'X'), CountChar(imp_name_full, 'X')-CountChar(imp_name_orig, 'X'), improper2priority_aa) if len(improper2params) > num_impropers: sys.stderr.write('DEBUG: improper['+imp_name_full+']:\n' 'theta0 = (' +theta0s[0]+','+theta0s[1]+','+theta0s[2]+')\n') sys.stderr.write('DEBUG: num_impropers = len(improper2params) = ' +str(len(improper2params))+'\n') num_impropers = len(improper2params) found_at_least_one = True if not found_at_least_one: lines_warnings.append('# WARNING: Undefined rest angle (theta0) in improper: ' + #'# the improper interaction between: ' + ' '.join(atom_names)+'\n') # Then we were unable to define cross terms for this interaction because # at least one of the equilibrium rest angles could not be determined. # This usually occurs because most of the .FRC files which are # in circulation are noprimary. We have to handle this gracefully. imp_name_full = (imp_name_orig + '~X~X~X~X~X~X~X~X~X') reference = improper2ref_or[imp_name_orig] version = improper2ver_or[imp_name_orig] improper2ref[imsym,imp_name_full] = reference improper2ver[imsym,imp_name_full] = version improper2params[imsym,imp_name_full] = ' '.join(improper2params_or[imp_name_orig]) #CONTINUEHERE. # THE LINES BELOW ARE WRONG BUT ONLY EFFECT "auto equivalences" # IF YOU ARE USING A FORCE FIELD LIKE "compass_unpublished.frc" # THEN YOU DON'T HAVE TO WORRY ABOUT THIS. improper2style[imsym,imp_name_full] = 'class2' improper2priority[imsym,imp_name_full] = \ (False, #section_is_auto, False, #improper_no_primary_or[ang_name_orig], improper2priority_or[imp_name_orig], CountChar(imp_name_orig, 'X'), # CONTINUEHERE CountChar(imp_name_full, 'X')-CountChar(imp_name_orig, 'X')) # substitute zeros for the cross term interactions improper2class2_aa[imsym,imp_name_full] = '0.0 0.0 0.0 120.0 120.0 120.0' improper2ref_aa[imsym,imp_name_full] = reference improper2ver_aa[imsym,imp_name_full] = version sys.stderr.write("done\n") sys.stderr.write("Converting to moltemplate format...\n") ##################### BEGIN WRITING FILE ##################### sys.stdout.write("# This file was generated automatically using:\n") sys.stdout.write("# " + g_program_name + " " + " ".join(sys.argv[1:]) + "\n") sys.stdout.write("#\n") sys.stdout.write("# AtomType Element \"Description\" (nbonds, ver, ref)\n") sys.stdout.write("#\n") for atype in atom2mass: sys.stdout.write("# @atom:" + atype + " ") if atype in atom2element: sys.stdout.write(atom2element[atype]) sys.stdout.write(" \"" + atom2descr[atype] + "\"") sys.stdout.write(" (") if atype in atom2numbonds: sys.stdout.write("nbonds="+str(atom2numbonds[atype])+", ") sys.stdout.write("ver=" + atom2ver[atype] + ", ref=" + atom2ref[atype]) sys.stdout.write(")\n") sys.stdout.write("\n\n\n") sys.stdout.write(ffname + " {\n") sys.stdout.write("\n" " # AtomType Mass\n\n") sys.stdout.write(" write_once(\"Data Masses\") {\n") for atype in atom2mass: sys.stdout.write(" @atom:" + atype + " " + str(atom2mass[atype]) + " # " + atype + "\n") sys.stdout.write(" } #(end of atom masses)\n\n\n") sys.stdout.write(" # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------\n" " # Each type of atom has a separate ID used for looking up bond parameters\n" " # and a separate ID for looking up 3-body angle interaction parameters\n" " # and a separate ID for looking up 4-body dihedral interaction parameters\n" " # and a separate ID for looking up 4-body improper interaction parameters\n" #" # (This is because there are several different types of sp3 carbon atoms\n" #" # which have the same torsional properties when within an alkane molecule,\n" #" # for example. If they share the same dihedral-ID, then this frees us\n" #" # from being forced define separate dihedral interaction parameters\n" #" # for all of them.)\n" " # The complete @atom type name includes ALL of these ID numbers. There's\n" " # no need to force the end-user to type the complete name of each atom.\n" " # The \"replace\" command used below informs moltemplate that the short\n" " # @atom names we have been using abovee are equivalent to the complete\n" " # @atom names used below:\n\n") for atype in atom2ffid: #ffid = atype + "_ffid" + atom2ffid[atype] sys.stdout.write(" replace{ @atom:" + atype + " @atom:" + atom2ffid[atype] + " }\n") sys.stdout.write("\n\n\n\n") sys.stdout.write(" # --------------- Non-Bonded Interactions: ---------------------\n" " # Syntax:\n" " # pair_coeff AtomType1 AtomType2 pair_style_name parameters...\n\n") sys.stdout.write(" write_once(\"In Settings\") {\n") for atype in pair2params: assert(atype in pair2style) if IsAutoInteraction(bond_name): assert(atype in atom2auto_pair) if include_auto_equivalences: sys.stdout.write(' pair_coeff @atom:*~ap' + atom2auto_pair[atype] + '~aq*~ab*~aae*~aac*~ade*~adc*~aie*~aic*' + ' @atom:*~ap' + atom2auto_pair[atype] + '~aq*~ab*~aae*~aac*~ade*~adc*~aie*~aic* ' + (pair2style[atype] if allow_hybrid else '') + ' ' + pair2params[atype] + ' # (ver=' + pair2ver[atype] + ', ref=' +pair2ref[atype] + ')\n') else: continue else: assert(atype in atom2equiv_pair) sys.stdout.write(' pair_coeff ' + '@atom:*~p' + atom2equiv_pair[atype] + '~b*~a*~d*~i* ' + '@atom:*~p' + atom2equiv_pair[atype] + '~b*~a*~d*~i* ' + (pair2style[atype] if allow_hybrid else '') + ' ' + pair2params[atype] + ' # (ver=' + pair2ver[atype] + ', ref=' +pair2ref[atype] + ')\n') sys.stdout.write(" } #(end of pair_coeffs)\n\n\n\n") ################# Print Charge By Bond Interactions ################## charge_pair_priority_high_to_low = [x[0] for x in sorted([x for x in reversed(charge_pair_priority.items())], key=itemgetter(1), reverse=True)] if len(charge_pair_priority) > 0: sys.stdout.write(" # ---------- Charge By Bond (a.k.a. \"bond increments\") ----------\n") # Print rules for generating (2-body) "bond" interactions: sys.stdout.write('\n\n\n' ' write_once("Data Charge By Bond") {\n') for bond_name in charge_pair_priority_high_to_low: anames = ['*' if x=='X' else x for x in ExtractANames(bond_name)] # Did the user ask us to include "auto" interactions? if IsAutoInteraction(bond_name): if include_auto_equivalences: sys.stdout.write(' @atom:*~ap*~aq' + anames[0] + '~ab*~aae*~aac*~ade*~adc*~aie*~aic*' + ' @atom:*~ap*~aq' + anames[1] + '~ab*~aae*~aac*~ade*~adc*~aie*~aic*' + ' ' + bond2chargepair[bond_name] + " # (ver=" + charge_pair_ver[bond_name] + ", ref=" + charge_pair_ref[bond_name] + ")\n") else: continue else: sys.stdout.write(' @atom:*~p*~b' + anames[0] + '~a*~d*~i* ' + ' @atom:*~p*~b' + anames[1] + '~a*~d*~i* ' + ' ' + bond2chargepair[bond_name] + " # (ver=" + charge_pair_ver[bond_name] + ", ref=" + charge_pair_ref[bond_name] + ")\n") sys.stdout.write(' } #(end of Charge by Bond (bond equivalences))\n\n' '\n\n\n\n') ################# Print 2-body Bond Interactions ################## bond_names_priority_high_to_low = [x[0] for x in sorted([x for x in reversed(bond2priority.items())], key=itemgetter(1), reverse=True)] if len(bond2priority) > 0: sys.stdout.write(" # --------------- Bond Interactions: ---------------------\n") sys.stdout.write('\n' '\n' ' # -- Rules for generating (2-body) "bond" interactions: --\n' ' # BondType AtomType1 AtomType2\n') sys.stdout.write('\n' ' write_once("Data Bonds By Type') if bond_symmetry_subgraph != '': sys.stdout.write(' ('+bond_symmetry_subgraph+')') sys.stdout.write('") {\n') for bond_name in bond_names_priority_high_to_low: if not (bond2style[bond_name] in bond_styles_selected): continue anames = ['*' if x=='X' else x for x in ExtractANames(bond_name)] # Did the user ask us to include "auto" interactions? if IsAutoInteraction(bond_name): if include_auto_equivalences: sys.stdout.write(' @bond:' + bond_name + ' ' + ' @atom:*~ap*~aq*~ab' + anames[0] + '~aae*~aac*~ade*~adc*~aie*~aic*' + ' @atom:*~ap*~aq*~ab' + anames[1] + '~aae*~aac*~ade*~adc*~aie*~aic*' + '\n') else: continue else: sys.stdout.write(' @bond:' + bond_name + ' ' + ' @atom:*~b' + anames[0] + '~a*~d*~i* ' + ' @atom:*~b' + anames[1] + '~a*~d*~i* ' + '\n') sys.stdout.write(' } # end of "Data Bonds By Type" section\n' '\n') # Print the force-field parameters for these bond interactions: sys.stdout.write('\n\n' ' # ------------ Bond Parameters: ----------\n') sys.stdout.write(' # For an explanation of these parameters, visit:\n') for bond_style in bond_styles: if not (bond_style in bond_styles_selected): continue sys.stdout.write(' # '+bond_style2docs[bond_style]+'\n') sys.stdout.write('\n' ' # Syntax: \n' ' # bond_coeff BondTypeName BondStyle parameters...\n\n') sys.stdout.write('\n' ' write_once("In Settings") {\n') for bond_name in bond_names_priority_high_to_low: if not (bond2style[bond_name] in bond_styles_selected): continue # Did the user ask us to include "auto" interactions? if (IsAutoInteraction(bond_name) and (not include_auto_equivalences)): continue sys.stdout.write(' bond_coeff @bond:'+bond_name+' '+ (bond2style[bond_name] if allow_hybrid else '') + ' ' + bond2params[bond_name] + " # (ver=" + bond2ver[bond_name] + ", ref=" +bond2ref[bond_name] + ")\n") sys.stdout.write(' } # end of bond_coeff commands\n' '\n\n') ################# Print 3-body Angle Interactions ################## ang_names_priority_high_to_low = [x[0] for x in sorted([x for x in reversed(angle2priority.items())], key=itemgetter(1), reverse=True)] # Note: "low" priority numbers (more negative priority numbers) # correspond to interactions which should be favored. # (I.E., they are higher in priority. This is a # confusing implementation of the MSI priority system.) # By sorting from numbers high to low, the first angle # interactions will be low in priority (but high in # priority number), and will be followed by angle # interactions with low priority numbers which will # override the earlier interactions (and are thus # higher in priority). ang_name_abbr = {} #optional abbreviated name for each interaction ang_name_abbr_used = set([]) #make sure we don't reuse these abbreviated names if len(angle2priority) > 0: sys.stdout.write(" # --------------- Angle Interactions: ---------------------\n") sys.stdout.write('\n' '\n' ' # -- Rules for generating (3-body) "angle" interactions: --\n' ' # AngleType AtomType1 AtomType2 AtomType3 [BondType1 BondType2]\n') sys.stdout.write('\n' ' write_once("Data Angles By Type') if angle_symmetry_subgraph != '': sys.stdout.write(' ('+angle_symmetry_subgraph+')') sys.stdout.write('") {\n') for angle_name in ang_names_priority_high_to_low: if not (angle2style[angle_name] in angle_styles_selected): continue anames = ['*' if x=='X' else x for x in ExtractANames(angle_name)] angle_is_auto = IsAutoInteraction(angle_name) if angle2style[angle_name] == 'class2': anm = list(map(DecodeAName, anames)) bnames = [list(map(DecodeAName, anames[3:5])), list(map(DecodeAName, anames[5:7]))] bond_is_auto1 = IsAutoInteraction(anames[3]) bond_is_auto2 = IsAutoInteraction(anames[5]) if ((angle_is_auto or bond_is_auto1 or bond_is_auto2) and (not include_auto_equivalences)): continue # Can we ignore "auto" interactions? # (If so, life is much easier) if not (angle_is_auto or bond_is_auto1 or bond_is_auto2): if angle2style[angle_name] == 'class2': assert(bnames[0][1] == bnames[1][0]) # Optional: Shorten the angle name since some of the atom's bond names are redundant: ang_name_abbr[angle_name] = EncodeInteractionName(list(map(EncodeAName, anm[0:3] + #[anm[3],anm[4],anm[6]], [bnames[0][0],bnames[0][1],bnames[1][1]])), angle_is_auto) sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ' + ' @atom:*~p*~b'+bnames[0][0]+'~a'+anames[0]+'~d*~i* ' + ' @atom:*~p*~b'+bnames[0][1]+'~a'+anames[1]+'~d*~i* ' + ' @atom:*~p*~b'+bnames[1][1]+'~a'+anames[2]+'~d*~i*' '\n') else: ang_name_abbr[angle_name] = angle_name sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ' + ' @atom:*~p*~b*~a'+anames[0]+'~d*~i* ' + ' @atom:*~p*~b*~a'+anames[1]+'~d*~i* ' + ' @atom:*~p*~b*~a'+anames[2]+'~d*~i*' '\n') else: # Consider "auto" interactions and "auto" atom equivalences ang_name_abbr[angle_name] = angle_name #(full name) sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ') if angle2style[angle_name] == 'class2': bshared = 'b*' #(default. overidden below) abshared = 'ab*' #(default. overidden below) if angle_is_auto: a1 = a2 = a3 = 'a*' #Then, dont use regular equivalences for these atoms. aa1 = 'aae' + anames[0] + '~aac*' #Instead use the corresponding "auto" equivalence names aa2 = 'aae*~aac*' + anames[1] #for these atoms. (There are different auto equivalence names depending aa3 = 'aae' + anames[2] + '~aac*' #on if the atom appears in the center (c) or end(e) of the 3-body angle) else: a1 = 'a' + anames[0] #In this case, use use (regular) equivalence names a2 = 'a' + anames[1] #for these atoms a3 = 'a' + anames[2] aa1 = aa2 = aa3 = 'aae*~aac*' if not bond_is_auto1: b11 = 'b' + bnames[0][0] #(bond atom equivalent name) b12 = 'b' + bnames[0][1] #(bond atom equivalent name) bshared = 'b' + bnames[0][1] #(bond atom equivalent name) ab11 = ab12 = 'ab*' else: b11 = b12 = 'b*' ab11 = 'ab' + bnames[0][0] #(auto bond atom name) ab12 = 'ab' + bnames[0][1] #(auto bond atom name) abshared = 'ab' + bnames[0][1] #(auto bond atom name) # print atom 1 information: sys.stdout.write(' @atom:*~p*~'+b11+'~'+a1+'~d*~i*~' + 'ap*~aq*~'+ab11+'~'+aa1+ '~ade*~adc*~aie*~aic*') if not bond_is_auto2: b21 = 'b' + bnames[1][0] #(bond atom equivalent name) b22 = 'b' + bnames[1][1] #(bond atom equivalent name) assert((bshared == 'b*') or (bshared == 'b' + bnames[1][0])) bshared = 'b' + bnames[1][0] ab21 = ab22 = 'ab*' else: b21 = b22 = 'b*' ab21 = 'ab' + bnames[1][0] #(auto bond atom name) ab22 = 'ab' + bnames[1][1] #(auto bond atom name) assert((abshared == 'ab*') or (abshared == 'ab' + bnames[1][0])) abshared = 'ab' + bnames[1][0] # print atom 2 information: sys.stdout.write(' @atom:*~p*~'+bshared+'~'+a2+'~d*~i*~' + 'ap*~aq*~'+abshared+'~'+aa2+ '~ade*~adc*~aie*~aic*') # print atom 3 information: sys.stdout.write(' @atom:*~p*~'+b22+'~'+a3+'~d*~i*~' + 'ap*~aq*~'+ab22+'~'+aa3+ '~ade*~adc*~aie*~aic*') sys.stdout.write('\n') else: sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ' + ' @atom:*~p*~b*~d*~i*~' + 'ap*~aq*~ab*~aae'+anames[0]+'aac*~ade*~adc*~aie*~aic* ' ' @atom:*~p*~b*~d*~i*~' + 'ap*~aq*~ab*~aae*~aac'+anames[1]+'~ade*~adc*~aie*~aic* ' ' @atom:*~p*~b*~d*~i*~' + 'ap*~aq*~ab*~aae'+anames[2]+'aac*~ade*~adc*~aie*~aic* ' '\n') assert(ang_name_abbr[angle_name] not in ang_name_abbr_used) ang_name_abbr_used.add(ang_name_abbr[angle_name]) sys.stdout.write(' } # end of "Data Angles By Type" section\n' '\n') # Print the force-field parameters for these angle interactions: sys.stdout.write('\n\n' ' # ------- Angle Force Field Parameters: -------') sys.stdout.write(' # For an explanation of these parameters, visit:\n') for angle_style in angle_styles: if not (angle_style in angle_styles_selected): continue sys.stdout.write(' # '+angle_style2docs[angle_style]+'\n') sys.stdout.write('\n' ' # Syntax: \n' ' # angle_coeff AngleTypeName AngleStyle parameters...\n\n') sys.stdout.write('\n' ' write_once("In Settings") {\n') for angle_name in ang_names_priority_high_to_low: anames = ['*' if x=='X' else x for x in ExtractANames(angle_name)] if not (angle2style[angle_name] in angle_styles_selected): continue # Did the user ask us to include "auto" interactions? #if (IsAutoInteraction(angle_name) and # (not include_auto_equivalences)): # continue # the if statement above is covered by the following: if angle_name not in ang_name_abbr: continue sys.stdout.write(' angle_coeff @angle:'+ang_name_abbr[angle_name]+' '+ (angle2style[angle_name] if allow_hybrid else '') + ' ' + angle2params[angle_name] + " # (ver=" + angle2ver[angle_name] + ", ref=" + angle2ref[angle_name] + ")\n") if angle_name in angle2class2_bb: sys.stdout.write(' angle_coeff @angle:'+ang_name_abbr[angle_name]+' '+ (angle2style[angle_name] if allow_hybrid else '') + ' bb ' + angle2class2_bb[angle_name] + " # (ver=" + angle2ver_bb[angle_name] + ", ref=" + angle2ref_bb[angle_name] + ")\n") assert(angle_name in angle2class2_ba) sys.stdout.write(' angle_coeff @angle:'+ang_name_abbr[angle_name]+' '+ (angle2style[angle_name] if allow_hybrid else '') + ' ba ' + angle2class2_ba[angle_name] + " # (ver=" + angle2ver_ba[angle_name] + ", ref=" + angle2ref_ba[angle_name] + ")\n") sys.stdout.write(' } # end of angle_coeff commands\n' '\n\n') ################# Print 4-body Dihedral Interactions ################## dih_names_priority_high_to_low = [x[0] for x in sorted([x for x in reversed(dihedral2priority.items())], key=itemgetter(1), reverse=True)] # Note: "low" priority numbers (more negative priority numbers) # correspond to interactions which should be favored. # (I.E., they are higher in priority. This is a # confusing implementation of the MSI priority system.) # By sorting from numbers high to low, the first dihedral # interactions will be low in priority (but high in # priority number), and will be followed by dihedral # interactions with low priority numbers which will # override the earlier interactions (and are thus # higher in priority). dih_name_abbr = {} #optional abbreviated name for each interaction dih_name_abbr_used = set([]) #make sure we don't reuse these abbreviated names if len(dih_names_priority_high_to_low) > 0: sys.stdout.write(' # --------------- Dihedral Interactions: ---------------------\n') sys.stdout.write('\n' '\n' ' # -- Rules for generating (4-body) "dihedral" interactions: --\n' ' # DihedralType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]\n') sys.stdout.write('\n\n' ' write_once("Data Dihedrals By Type') if dihedral_symmetry_subgraph != '': sys.stdout.write(' ('+dihedral_symmetry_subgraph+')') sys.stdout.write('") {\n') for dihedral_name in dih_names_priority_high_to_low: if not (dihedral2style[dihedral_name] in dihedral_styles_selected): continue anames = ['*' if x=='X' else x for x in ExtractANames(dihedral_name)] dihedral_is_auto = IsAutoInteraction(dihedral_name) if dihedral2style[dihedral_name] == 'class2': anm = list(map(DecodeAName, anames)) bnames = [list(map(DecodeAName, anames[4:6])), list(map(DecodeAName, anames[6:8])), list(map(DecodeAName, anames[8:10]))] bond_is_auto1 = IsAutoInteraction(anames[4]) bond_is_auto2 = IsAutoInteraction(anames[6]) bond_is_auto3 = IsAutoInteraction(anames[8]) ang_names = [list(map(DecodeAName, anames[10:13])), list(map(DecodeAName, anames[13:16]))] angle_is_auto1 = IsAutoInteraction(anames[10]) angle_is_auto2 = IsAutoInteraction(anames[13]) # THE NEXT 3 LINES ARE FOR DEBUGGING PRIORITY ORDER # COMMENTING OUT: #sys.stderr.write('dihedral2priority['+dihedral_name+']='+str(dihedral2priority[dihedral_name])+'\n') #sys.stderr.write(str(ang_names)+'\n') #continue if ((dihedral_is_auto or angle_is_auto1 or angle_is_auto2 or bond_is_auto1 or bond_is_auto2 or bond_is_auto3) and (not include_auto_equivalences)): continue # Can we ignore "auto" interactions? # (If so, life is much easier) if not (dihedral_is_auto or angle_is_auto1 or angle_is_auto2 or bond_is_auto1 or bond_is_auto2 or bond_is_auto3): if dihedral2style[dihedral_name] == 'class2': assert(bnames[0][1] == bnames[1][0]) assert(bnames[1][1] == bnames[2][0]) assert(ang_names[0][1] == ang_names[1][0]) assert(ang_names[0][2] == ang_names[1][1]) # Optional: Shorten the dihedral name since some of the atom's bond names are redundant: dih_name_abbr[dihedral_name] = EncodeInteractionName(list(map(EncodeAName, anm[0:4] + #[bnames[0][0], bnames[0][1], # bnames[1][1], bnames[2][1]] [anm[4],anm[5],anm[7],anm[9]]+ #[ang_names[0][0], # ang_names[0][1], # ang_names[0][2], # ang_names[1][2]] [anm[10],anm[11],anm[12],anm[15]])), dihedral_is_auto) sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ' + ' @atom:*~p*~b'+bnames[0][0]+'~a'+ang_names[0][0]+'~d'+anames[0]+'~i* ' + ' @atom:*~p*~b'+bnames[0][1]+'~a'+ang_names[0][1]+'~d'+anames[1]+'~i* ' + ' @atom:*~p*~b'+bnames[1][1]+'~a'+ang_names[0][2]+'~d'+anames[2]+'~i* ' ' @atom:*~p*~b'+bnames[2][1]+'~a'+ang_names[1][2]+'~d'+anames[3]+'~i*' '\n') else: dih_name_abbr[dihedral_name] = dihedral_name sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ' + ' @atom:*~p*~b*~a*~d'+anames[0]+'~i* ' + ' @atom:*~p*~b*~a*~d'+anames[1]+'~i* ' + ' @atom:*~p*~b*~a*~d'+anames[2]+'~i* ' ' @atom:*~p*~b*~a*~d'+anames[3]+'~i*' + '\n') else: # Consider "auto" interactions and "auto" atom equivalences dih_name_abbr[dihedral_name] = dihedral_name #(full name) sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ') if dihedral2style[dihedral_name] == 'class2': # equivalent names of atoms shared by more than one bond: # (names ending in * mean they were unspecified for this # dihedral interaction. By default, this is the case.) bshared1 = 'b*' #(default. overidden below) bshared2 = 'b*' #(default. overidden below) abshared1 = 'ab*' #(default. overidden below) abshared2 = 'ab*' #(default. overidden below) # equivalent names of atoms shared by more than one angle interaction: # (names ending in * mean they were unspecified for this # dihedral interaction. By default, this is the case.) ashared1 = 'a*' #(default. overidden below) ashared2 = 'a*' #(default. overidden below) aac_shared1 = 'aac*' #(default. overidden below) aae_shared1 = 'aae*' #(default. overidden below) aac_shared2 = 'aac*' #(default. overidden below) aae_shared2 = 'aae*' #(default. overidden below) if dihedral_is_auto: d1 = d2 = d3 = d4 = 'd*' #Then, dont use regular equivalences for these atoms. ad1 = 'ade' + anames[0] + '~adc*' #Instead use the corresponding "auto" ad2 = 'ade*~adc*' + anames[1] #equivalence names for these atoms. ad3 = 'ade*~adc*' + anames[1] #(There are different auto equivalence names depending upon ad4 = 'ade' + anames[2] + '~adc*' # if the atom appears in the center (c) or end(e) of the dihedral) else: d1 = 'd' + anames[0] # In this case, use use (regular) equivalence names d2 = 'd' + anames[1] # for these atoms d3 = 'd' + anames[2] d4 = 'd' + anames[3] ad1 = ad2 = ad3 = ad4 = 'ade*~adc*' if not bond_is_auto1: b11 = 'b' + bnames[0][0] #(bond atom equivalent name) b12 = 'b' + bnames[0][1] #(bond atom equivalent name) bshared1 = 'b' + bnames[0][1] #(bond atom equivalent name) ab11 = ab12 = 'ab*' else: b11 = b12 = 'b*' ab11 = 'ab' + bnames[0][0] #(auto bond atom name) ab12 = 'ab' + bnames[0][1] #(auto bond atom name) abshared1 = 'ab' + bnames[0][1] #(auto bond atom name) if not bond_is_auto2: b21 = 'b' + bnames[1][0] #(bond atom equivalent name) b22 = 'b' + bnames[1][1] #(bond atom equivalent name) assert((bshared1 == 'b*') or (bshared1 == 'b' + bnames[1][0])) bshared1 = 'b' + bnames[1][0] #(bond atom equivalent name) assert((bshared2 == 'b*') or (bshared2 == 'b' + bnames[1][1])) bshared2 = 'b' + bnames[1][1] #(bond atom equivalent name) ab21 = ab22 = 'ab*' else: b21 = b22 = 'b*' ab21 = 'ab' + bnames[1][0] #(auto bond atom name) ab22 = 'ab' + bnames[1][1] #(auto bond atom name) assert((abshared1 == 'ab*') or (abshared1 == 'ab' + bnames[1][0])) abshared1 = 'ab' + bnames[1][0] #(auto bond atom name) assert((abshared2 == 'ab*') or (abshared2 == 'ab' + bnames[1][1])) abshared2 = 'ab' + bnames[1][1] #(auto bond atom name) if not bond_is_auto3: b31 = 'b' + bnames[2][0] #(bond atom equivalent name) b32 = 'b' + bnames[2][1] #(bond atom equivalent name) assert((bshared2 == 'b*') or (bshared2 == 'b' + bnames[2][0])) bshared2 = 'b' + bnames[2][0] #(bond atom equivalent name) ab31 = ab32 = 'ab*' else: b31 = b32 = 'b*' ab31 = 'ab' + bnames[2][0] #(auto bond atom name) ab32 = 'ab' + bnames[2][1] #(auto bond atom name) assert((abshared2 == 'ab*') or (abshared2 == 'ab' + bnames[2][0])) abshared2 = 'ab' + bnames[2][0] #(auto bond atom name) if not angle_is_auto1: a11 = 'a' + ang_names[0][0] #(angle atom equivalent name) a12 = 'a' + ang_names[0][1] #(angle atom equivalent name) a13 = 'a' + ang_names[0][2] #(angle atom equivalent name) ashared1 = 'a' + ang_names[0][1] #(angle atom equivalent name) ashared2 = 'a' + ang_names[0][2] #(angle atom equivalent name) aa11 = 'aae*~aac*' aa12 = 'aae*~aac*' aa13 = 'aae*~aac*' else: a11 = a12 = a13 = 'a*' aa11 = 'aae'+ang_names[0][0]+'aac*' #(auto angle atom name) aa12 = 'aae*~aac'+ang_names[0][1] #(auto angle atom name) aa13 = 'aae'+ang_names[0][2]+'aac*' #(auto angle atom name) aac_shared1 = 'aac'+ang_names[0][1] #(auto angle atom name) aae_shared2 = 'aae'+ang_names[0][2] #(auto angle atom name) if not angle_is_auto2: a21 = 'a' + ang_names[1][0] #(angle atom equivalent name) a22 = 'a' + ang_names[1][1] #(angle atom equivalent name) a23 = 'a' + ang_names[1][2] #(angle atom equivalent name) assert((ashared1 == 'a*') or (ashared1 == 'a' + ang_names[1][0])) ashared1 = 'a' + ang_names[1][0] #(angle atom equivalent name) assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[1][1])) ashared2 = 'a' + ang_names[1][1] #(angle atom equivalent name) aa21 = 'aae*~aac*' aa22 = 'aae*~aac*' aa23 = 'aae*~aac*' else: a21 = a22 = a23 = 'a*' aa21 = 'aae'+ang_names[1][0]+'~aac*' #(auto angle atom name) aa22 = 'aae*~aac'+ang_names[1][1] #(auto angle atom name) aa23 = 'aae'+ang_names[1][2]+'~aac*' #(auto angle atom name) aae_shared1 = 'aae'+ang_names[1][0] #(auto angle atom name) aac_shared2 = 'aac'+ang_names[1][1] #(auto angle atom name) # print atom 1 information: sys.stdout.write(' @atom:*~p*~'+b11+'~'+a11+'~'+d1+'~i*~' + 'ap*~aq*~'+ab11+'~'+aa11+'~' + ad1+'~aie*~aic*') # print atom 2 information: sys.stdout.write(' @atom:*~p*~'+bshared1+'~'+ashared1+'~'+d2+'~i*~' + 'ap*~aq*~'+abshared1+'~'+aae_shared1+'~'+aac_shared1+'~' + ad2+'~aie*~aic*') # print atom 3 information: sys.stdout.write(' @atom:*~p*~'+bshared2+'~'+ashared2+'~'+d3+'~i*~' + 'ap*~aq*~'+abshared2+'~'+aae_shared2+'~'+aac_shared2+'~' + ad3+'~aie*~aic*') # print atom 4 information: sys.stdout.write(' @atom:*~p*~'+b32+'~'+a23+'~'+d4+'~i*~' + 'ap*~aq*~'+ab32+'~'+aa23+'~' + ad4+'~aie*~aic*') sys.stdout.write('\n') else: assert(dihedral_is_auto) #(so we should use "auto" equivalence names for these atoms) sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ' + ' @atom:*~p*~b*~d*~i*~' + 'ap*~aq*~ab*~aae*~aac*~ade'+anames[0]+'~adc*~aie*~aic* ' ' @atom:*~p*~b*~d*~i*~' + 'ap*~aq*~ab*~aae*~aac*~ade*~adc'+anames[1]+'~aie*~aic* ' ' @atom:*~p*~b*~d*~i*~' + 'ap*~aq*~ab*~aae*~aac*~ade*~adc'+anames[2]+'~aie*~aic* ' ' @atom:*~p*~b*~d*~i*~' + 'ap*~aq*~ab*~aae*~aac*~ade'+anames[3]+'~adc*~aie*~aic* ' '\n') assert(dih_name_abbr[dihedral_name] not in dih_name_abbr_used) dih_name_abbr_used.add(dih_name_abbr[dihedral_name]) # THE NEXT LINE IS FOR DEBUGGING PRIORITY ORDER # COMMENTING OUT: #exit(0) sys.stdout.write(' } # end of "Data Dihedrals By Type" section\n' '\n') # Print the force-field parameters for these dihedral interactions: sys.stdout.write('\n\n' ' # ------- Dihedral Force Field Parameters: -------\n') sys.stdout.write(' # For an explanation of these parameters, visit:\n') for dihedral_style in dihedral_styles: if not (dihedral_style in dihedral_styles_selected): continue sys.stdout.write(' # '+dihedral_style2docs[dihedral_style]+'\n') sys.stdout.write('\n' ' # Syntax: \n' ' # dihedral_coeff DihedralTypeName DihedralStyle parameters...\n\n') sys.stdout.write('\n' ' write_once("In Settings") {\n') for dihedral_name in dih_names_priority_high_to_low: anames = ['*' if x=='X' else x for x in ExtractANames(dihedral_name)] #if (len(anames) == 4) and dihedral2style[dihedral_name] == 'class2': # continue if not (dihedral2style[dihedral_name] in dihedral_styles_selected): continue # Did the user ask us to include "auto" interactions? #if (IsAutoInteraction(dihedral_name) and # (not include_auto_equivalences)): # continue # the if statement above is covered by the following: if dihedral_name not in dih_name_abbr: continue sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ (dihedral2style[dihedral_name] if allow_hybrid else '') + ' ' + dihedral2params[dihedral_name] + " # (ver=" + dihedral2ver[dihedral_name] + ", ref=" + dihedral2ref[dihedral_name] + ")\n") if dihedral_name in dihedral2class2_mbt: sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ (dihedral2style[dihedral_name] if allow_hybrid else '') + ' mbt ' + dihedral2class2_mbt[dihedral_name] + " # (ver=" + dihedral2ver_mbt[dihedral_name] + ", ref=" + dihedral2ref_mbt[dihedral_name] + ")\n") assert(dihedral_name in dihedral2class2_ebt) sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ (dihedral2style[dihedral_name] if allow_hybrid else '') + ' ebt ' + dihedral2class2_ebt[dihedral_name] + " # (ver=" + dihedral2ver_ebt[dihedral_name] + ", ref=" + dihedral2ref_ebt[dihedral_name] + ")\n") assert(dihedral_name in dihedral2class2_at) sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ (dihedral2style[dihedral_name] if allow_hybrid else '') + ' at ' + dihedral2class2_at[dihedral_name] + " # (ver=" + dihedral2ver_at[dihedral_name] + ", ref=" + dihedral2ref_at[dihedral_name] + ")\n") assert(dihedral_name in dihedral2class2_aat) sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ (dihedral2style[dihedral_name] if allow_hybrid else '') + ' aat ' + dihedral2class2_aat[dihedral_name] + " # (ver=" + dihedral2ver_aat[dihedral_name] + ", ref=" + dihedral2ref_aat[dihedral_name] + ")\n") assert(dihedral_name in dihedral2class2_bb13) sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ (dihedral2style[dihedral_name] if allow_hybrid else '') + ' bb13 ' + dihedral2class2_bb13[dihedral_name] + " # (ver=" + dihedral2ver_bb13[dihedral_name] + ", ref=" + dihedral2ref_bb13[dihedral_name] + ")\n") sys.stdout.write(' } # end of dihedral_coeff commands\n' '\n\n') ################# Print 4-body Improper Interactions ################## imp_names_priority_high_to_low = [x[0] for x in sorted([x for x in reversed(improper2priority.items())], key=itemgetter(1), reverse=True)] # Note: "low" priority numbers (more negative priority numbers) # correspond to interactions which should be favored. # (I.E., they are higher in priority. This is a # confusing implementation of the MSI priority system.) # By sorting from numbers high to low, the first improper # interactions will be low in priority (but high in # priority number), and will be followed by improper # interactions with low priority numbers which will # override the earlier interactions (and are thus # higher in priority). imp_name_abbr = {} #optional abbreviated name for each interaction imp_name_abbr_used = set([]) #make sure we don't reuse these abbreviated names if len(imp_names_priority_high_to_low) > 0: sys.stdout.write(" # --------------- Improper Interactions: ---------------------\n") sys.stdout.write('\n' '\n' ' # -- Rules for generating (4-body) "improper" interactions: --\n' ' # ImproperType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]\n') imsym_prev = '' for imsym,improper_name in imp_names_priority_high_to_low: if imsym_prev != imsym: if imsym_prev != '': sys.stdout.write('}\n') sys.stdout.write('\n' ' write_once("Data Impropers By Type') improper_symmetry_subgraph = imsym if improper_symmetry_subgraph != '': sys.stdout.write(' ('+improper_symmetry_subgraph+')') sys.stdout.write('") {\n') imsym_prev = imsym if not (improper2style[imsym,improper_name] in improper_styles_selected): continue anames = ['*' if x=='X' else x for x in ExtractANames(improper_name)] #if (len(anames) == 4) and improper2style[imsym,improper_name] == 'class2': # continue ang_names = [list(map(DecodeAName, anames[4:7])), list(map(DecodeAName, anames[7:10])), list(map(DecodeAName, anames[10:13]))] anm = list(map(DecodeAName, anames)) improper_is_auto = IsAutoInteraction(improper_name) if improper2style[imsym,improper_name] == 'class2': angle_is_auto1 = IsAutoInteraction(anames[4]) angle_is_auto2 = IsAutoInteraction(anames[7]) angle_is_auto3 = IsAutoInteraction(anames[10]) if ((improper_is_auto or angle_is_auto1 or angle_is_auto2 or angle_is_auto3) and (not include_auto_equivalences)): continue # Can we ignore "auto" interactions? # (If so, life is much easier) if not (improper_is_auto or angle_is_auto1 or angle_is_auto2 or angle_is_auto3): if improper2style[imsym,improper_name] == 'class2': # NOTE: atom orderings here are LAMMPS implementation specific. # http://lammps.sandia.gov/doc/improper_class2.html #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) assert(ang_names[0][1] == ang_names[1][1] == ang_names[2][1]) assert(ang_names[0][0] == ang_names[1][0]) assert(ang_names[1][2] == ang_names[2][2]) assert(ang_names[2][0] == ang_names[0][2]) # Optional: Shorten the improper name since some of the atom's bond names are redundant: imp_name_abbr[improper_name] = EncodeInteractionName(list(map(EncodeAName, anm[0:4] + [ang_names[0][0], ang_names[0][1], ang_names[0][2], ang_names[1][2]])), #[anm[4],anm[5],anm[6], #anm[9]], improper_is_auto) sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ' + ' @atom:*~p*~b*~a'+ang_names[0][0]+'~d*~i' + anames[0] + ' @atom:*~p*~b*~a'+ang_names[0][1]+'~d*~i' + anames[1] + ' @atom:*~p*~b*~a'+ang_names[0][2]+'~d*~i' + anames[2] + ' @atom:*~p*~b*~a'+ang_names[1][2]+'~d*~i' + anames[3] + '\n') else: imp_name_abbr[improper_name] = improper_name sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ' + ' @atom:*~p*~b*~a*~d*~i' + anames[0] + ' @atom:*~p*~b*~a*~d*~i' + anames[1] + ' @atom:*~p*~b*~a*~d*~i' + anames[2] + ' @atom:*~p*~b*~a*~d*~i' + anames[3] + '\n') else: # Consider "auto" interactions and "auto" atom equivalences imp_name_abbr[improper_name] = improper_name #(full name) sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ') if improper2style[imsym,improper_name] == 'class2': #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) # default angle atom equivalence names: ashared1 = 'a*' #(default for a1 <-> ang_names[0][0], ang_names[1][0]) ashared2 = 'a*' #(default for a2 <-> ang_names[0][1], ang_names[1][1], ang_names[2][1]) ashared3 = 'a*' #(default for a3 <-> ang_names[2][0], ang_names[0][2]) ashared4 = 'a*' #(default for a4 <-> ang_names[1][2], ang_names[2][2]) # default auto angle atom equivalence names: aashared1 = 'aae*~aac*' #(default for a1 <-> ang_names[0][0], ang_names[1][0]) aashared2 = 'aae*~aac*' #(default for a2 <-> ang_names[0][1], ang_names[1][1], ang_names[2][1]) aashared3 = 'aae*~aac*' #(default for a3 <-> ang_names[2][0], ang_names[0][2]) aashared4 = 'aae*~aac*' #(default for a4 <-> ang_names[1][2], ang_names[2][2]) if improper_is_auto: i1 = i2 = i3 = i4 = 'i*' #Then, dont use regular equivalences for these atoms. ai1 = 'aie' + anames[0] + '~aic*' #Instead use the corresponding "auto" equivalence names ai2 = 'aie*~aic*' + anames[1] #for these atoms. (There are different auto equivalence names depending ai3 = 'aie' + anames[2] + '~aic*' #on if the atom appears in the center (c) or end(e) ai4 = 'aie' + anames[3] + '~aic*' else: i1 = 'i' + anames[0] #In this case, use use (regular) equivalence names i2 = 'i' + anames[1] #for these atoms i3 = 'i' + anames[2] i4 = 'i' + anames[3] ai1 = ai2 = ai3 = 'aie*~aic*' #For reference, LAMMPS-specific atom ordering: #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) if not angle_is_auto1: ashared1 = 'a' + ang_names[0][0] ashared2 = 'a' + ang_names[0][1] ashared3 = 'a' + ang_names[0][2] else: aashared1 = 'aae' + ang_names[0][0] + '~aac*' aashared2 = 'aae*~aac' + ang_names[0][1] aashared3 = 'aae' + ang_names[0][2] + '~aac*' #For reference, LAMMPS-specific atom ordering: #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) if not angle_is_auto2: assert((ashared1 == 'a*') or (ashared1 == 'a' + ang_names[1][0])) ashared1 = 'a' + ang_names[1][0] assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[1][1])) ashared2 = 'a' + ang_names[1][1] ashared4 = 'a' + ang_names[1][2] else: assert((aashared1 == 'aae*~aac*') or (aashared1 == 'aae' + ang_names[1][0] + '~aac*')) aashared1 = 'aae' + ang_names[1][0] + '~aac*' assert((aashared2 == 'aae*~aac*') or (aashared2 == 'aae*~aac' + ang_names[1][1])) aashared2 = 'aae*~aac' + ang_names[1][1] aashared4 = 'aae' + ang_names[1][2] + '~aac*' #For reference, LAMMPS-specific atom ordering: #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) if not angle_is_auto3: assert((ashared3 == 'a*') or (ashared3 == 'a' + ang_names[2][0])) ashared3 = 'a' + ang_names[2][0] assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[2][1])) ashared2 = 'a' + ang_names[2][1] assert((ashared4 == 'a*') or (ashared4 == 'a' + ang_names[2][2])) ashared4 = 'a' + ang_names[2][2] else: assert((aashared3 == 'aae*~aac*') or (aashared3 == 'aae' + ang_names[2][0] + '~aac*')) aashared3 = 'aae' + ang_names[2][0] + '~aac*' assert((aashared2 == 'aae*~aac*') or (aashared2 == 'aae*~aac' + ang_names[2][1])) aashared2 = 'aae*~aac' + ang_names[2][1] assert((aashared4 == 'aae*~aac*') or (aashared4 == 'aae' + ang_names[2][2] + '~aac*')) aashared4 = 'aae' + ang_names[2][2] + '~aac*' # print atom 1 information: sys.stdout.write(' @atom:*~p*~b*~'+ashared1+'~d*~'+i1+'~'+ 'ap*~aq*~ab*~'+aashared1+'~ad*~'+ai1) # print atom 2 information: sys.stdout.write(' @atom:*~p*~b*~'+ashared2+'~d*~'+i2+'~'+ 'ap*~aq*~ab*~'+aashared2+'~ad*~'+ai2) # print atom 3 information: sys.stdout.write(' @atom:*~p*~b*~'+ashared3+'~d*~'+i3+'~'+ 'ap*~aq*~ab*~'+aashared3+'~ad*~'+ai3) # print atom 4 information: sys.stdout.write(' @atom:*~p*~b*~'+ashared4+'~d*~'+i4+'~'+ 'ap*~aq*~ab*~'+aashared4+'~ad*~'+ai4) sys.stdout.write('\n') else: sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ' + ' @atom:*~p*~b*~d*~i*~' + 'ap*~aq*~ab*~aae*~aac*~ade*~adc*~aie*~aie'+anames[0]+'~aic*' ' @atom:*~p*~b*~d*~i*~' + 'ap*~aq*~ab*~aae*~aac*~ade*~adc*~aie*~aie*~aic'+anames[1]+ ' @atom:*~p*~b*~d*~i*~' + 'ap*~aq*~ab*~aae*~aac*~ade*~adc*~aie*~aie'+anames[2]+'~aic*' ' @atom:*~p*~b*~d*~i*~' + 'ap*~aq*~ab*~aae*~aac*~ade*~adc*~aie*~aie'+anames[3]+'~aic*' '\n') assert(imp_name_abbr[improper_name] not in imp_name_abbr_used) imp_name_abbr_used.add(imp_name_abbr[improper_name]) sys.stdout.write(' } # end of "Data Impropers By Type" section\n' '\n') # Print the force-field parameters for these improper interactions: sys.stdout.write('\n\n' ' # ------- Improper Force Field Parameters: -------\n') sys.stdout.write(' # For an explanation of these parameters, visit:\n') for improper_style in improper_styles: if not (improper_style in improper_styles_selected): continue sys.stdout.write(' # '+improper_style2docs[improper_style]+'\n') sys.stdout.write('\n' '# Syntax: \n' ' # improper_coeff ImproperTypeName ImproperStyle parameters...\n\n') sys.stdout.write('\n' ' write_once("In Settings") {\n') for imsym,improper_name in imp_names_priority_high_to_low: anames = ['*' if x=='X' else x for x in ExtractANames(improper_name)] #if (len(anames) == 4) and improper2style[imsym,improper_name] == 'class2': # continue # Optional: Shorten the angle name since some of the bnames are redundant: is_auto = IsAutoInteraction(improper_name) if not (improper2style[imsym,improper_name] in improper_styles_selected): continue # Did the user ask us to include "auto" interactions? #if (IsAutoInteraction(improper_name) and # (not include_auto_equivalences)): # continue # the if statement above is covered by the following: if improper_name not in imp_name_abbr: continue sys.stdout.write(' improper_coeff @improper:'+imp_name_abbr[improper_name]+' '+ (improper2style[imsym,improper_name] if allow_hybrid else '') + ' ' + improper2params[imsym,improper_name] + " # (ver=" + improper2ver[imsym,improper_name] + ", ref=" + improper2ref[imsym,improper_name] + ")\n") if (imsym,improper_name) in improper2class2_aa: sys.stdout.write(' improper_coeff @improper:'+imp_name_abbr[improper_name]+' '+ (improper2style[imsym,improper_name] if allow_hybrid else '') + ' aa ' + improper2class2_aa[imsym,improper_name] + " # (ver=" + improper2ver_aa[imsym,improper_name] + ", ref=" + improper2ref[imsym,improper_name] + ")\n") sys.stdout.write(' } # end of improper_coeff commands\n' '\n\n') sys.stdout.write('\n\n\n\n' ' # -------------------- Select LAMMPS style(s) ------------------\n' '\n') sys.stdout.write('\n' ' # LAMMPS supports many different kinds of bonded and non-bonded\n' ' # interactions which can be selected at run time. Eventually\n' ' # we must inform LAMMPS which of them we will need. We specify\n' ' # this in the "In Init" section: \n\n') sys.stdout.write(' write_once("In Init") {\n') sys.stdout.write(' units real\n') sys.stdout.write(' atom_style full\n') if len(bond_styles) > 0: sys.stdout.write(' bond_style') if allow_hybrid: sys.stdout.write(' hybrid') for bond_style in bond_styles: if not (bond_style in bond_styles_selected): continue sys.stdout.write(' ' + bond_style) sys.stdout.write('\n') for bond_style in bond_styles: if not (bond_style in bond_styles_selected): continue sys.stdout.write(' # '+bond_style2docs[bond_style]+'\n') sys.stdout.write('\n') if len(angle_styles) > 0: sys.stdout.write(' angle_style') if allow_hybrid: sys.stdout.write(' hybrid') for angle_style in angle_styles: if not (angle_style in angle_styles_selected): continue sys.stdout.write(' ' + angle_style) sys.stdout.write('\n') for angle_style in angle_styles: if not (angle_style in angle_styles_selected): continue sys.stdout.write(' # '+angle_style2docs[angle_style]+'\n') sys.stdout.write('\n') if len(dihedral_styles) > 0: sys.stdout.write(' dihedral_style') if allow_hybrid: sys.stdout.write(' hybrid') for dihedral_style in dihedral_styles: if not (dihedral_style in dihedral_styles_selected): continue sys.stdout.write(' ' + dihedral_style) sys.stdout.write('\n') for dihedral_style in dihedral_styles: if not (dihedral_style in dihedral_styles_selected): continue sys.stdout.write(' # '+dihedral_style2docs[dihedral_style]+'\n') sys.stdout.write('\n') if len(improper_styles) > 0: sys.stdout.write(' improper_style') if allow_hybrid: sys.stdout.write(' hybrid') for improper_style in improper_styles: if not (improper_style in improper_styles_selected): continue sys.stdout.write(' ' + improper_style) sys.stdout.write('\n') for improper_style in improper_styles: if not (improper_style in improper_styles_selected): continue sys.stdout.write(' # '+improper_style2docs[improper_style]+'\n') sys.stdout.write('\n') if len(pair_styles) > 0: sys.stdout.write(' pair_style') if allow_hybrid: sys.stdout.write(' hybrid') for pair_style in pair_styles: if not (pair_style in pair_styles_selected): continue sys.stdout.write(' ' + pair_style + ' ' + pair_style_args[pair_style]) sys.stdout.write('\n') for pair_style in pair_styles: sys.stdout.write(' # '+pair_style2docs[pair_style]+'\n') sys.stdout.write('\n') sys.stdout.write(' pair_modify mix ' + pair_mixing_style + '\n') sys.stdout.write(' ' + special_bonds_command + '\n') sys.stdout.write(' ' + kspace_style + '\n') sys.stdout.write(' } #end of init parameters\n\n') sys.stdout.write('} # ' + ffname + '\n\n') sys.stdout.write("#\n" "# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED:\n") sys.stdout.write("# " + special_bonds_command + "\n") sys.stdout.write("# (See http://lammps.sandia.gov/doc/special_bonds.html for details)\n") #sys.stderr.write(' done.\n') if len(lines_templates) > 0: sys.stdout.write('\n\n\n\n' '# ---- templates from the original .frc file used for atom type selection: ---\n') for line in lines_templates: sys.stdout.write('# '+line) if len(lines_references) > 0: sys.stdout.write('\n\n\n\n' '# ---- references from the original .frc file: ----\n\n') for ref_number,lines in sorted(lines_references.items()): sys.stdout.write('# reference '+str(ref_number)+'\n') for line in lines: sys.stdout.write('# '+line) sys.stdout.write('\n') if len(lines_warnings) > 0: sys.stdout.write('\n\n\n\n' '# ---- additional warnings: ----\n') for line in lines_warnings: sys.stdout.write(line) if filename_in != '': file_in.close() except InputError as err: sys.stderr.write('\n\n' + str(err) + '\n') sys.exit(1) if __name__ == '__main__': main() moltemplate-2.22.4/moltemplate/force_fields/convert_OPLSAA_to_LT/000077500000000000000000000000001505070741300247155ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/convert_OPLSAA_to_LT/README.md000066400000000000000000000040131505070741300261720ustar00rootroot00000000000000oplsaa2lt.py ========================== **oplsaa2lt.py** converts a pair of BOSS input files (.par, .sb) into a moltemplate-compatible .LT file # Typical Usage If you have downloaded the latest BOSS parameter files (eg "oplsaa.par", and "oplsaa.sb"), you can convert them to a moltemplate file (eg. "oplsaa2024.lt") this way: ``` ./oplsaa2lt.py --name OPLSAA --out oplsaa2024.lt \ --par oplsaa.par \ --sb oplsaa.sb ``` In this example, the two BOSS files - `oplsaa.par` contains atom definitions, dihedral and improper interaction paramters. - `oplsaa.sb` contains bond and angle parameters. *(Example .par and .sb files are located in the ../oplsaa2024_original_format/ directory. Those files were published in 2024.)* This creates a moltemplate file named "oplsaa2024.lt" containing a force-field object named "OPLSAA" ``` OPLSAA { : (Atom types and force-field parameters go here...) } ``` Later on, users can use this file to define molecules (eg. "Ethylene") using this syntax: ``` import "oplsaa2024.lt" Ethylene inherits OPLSAA { # atom-id mol-id atom-type charge X Y Z # comment write('Data Atoms') { $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 #143<->"alkene C (H2-C=)" $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 #144<->"alkene H (H-C=)" : } # BondID AtomID1 AtomID2 write('Data Bond List') { $bond:c1h1 $atom:c1 $atom:h11 : } } # Ethylene ``` See the examples in the force_field_OPLSAA2024/ subdirectory directory for details. The "oplsaa2024.lt" file is normally generated using the published parameters from [this paper](https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602). Unless otherwise specified in the header, the `oplsaa2lt.py` program is run using these arguments: ``` ./oplsaa2lt.py --name OPLSAA --out oplsaa2024.lt \ --par ../oplsaa2024_original_format/Jorgensen_et_al-2024-The_Journal_of_Physical_Chemistry_B.sup-2.par \ --sb ../oplsaa2024_original_format/Jorgensen_et_al-2024-The_Journal_of_Physical_Chemistry_B.sup-3.sb ``` moltemplate-2.22.4/moltemplate/force_fields/convert_OPLSAA_to_LT/__init__.py000066400000000000000000000000001505070741300270140ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/convert_OPLSAA_to_LT/oplsaa2lt.py000077500000000000000000000716641505070741300272110ustar00rootroot00000000000000#!/usr/bin/env python3 import argparse import sys from oplsaa2lt_utils import (bond_header, file_equivalences_header, file_header, closing_stuff, nb_header, angle_header, dihedral_header, improper_header) from oplsaa2lt_classes import Atom, Bond, Angle, Dihedral, Improper from collections import defaultdict from distutils.version import StrictVersion # This code only works with python 3.7 and later version = sys.version_info assert version.major > 3 or (version.major == 3 and version.minor >= 7) __author__ = "Domenico Marson and Andrew Jewett" __version__ = '1.0.1' __date__ = '2025-2-01' g_program_name = __file__.split('/')[-1] TYPE_CONVERSION_TUPLES = ( ('C:', "C°"), # moltemplate doesn't like : ("C$", "C^"), # $ is used by moltemplate ("N$", "N^"), # $ is used by moltemplate ("O$", "O^"), # $ is used by moltemplate ("C#", "C|"), # moltemplate doesn't like # ("N*", "N§"), # leaving N* would create a mess in bonded interactions ("C(O)", "C⟮"), # moltemplate doesn't like "(" or ")", but "⟮" is okay ) def rename_type(ty: str) -> str: """ A function to "clean" an atom type name, changing problematic characters, or add missing characters (to ensure the type string is 2-characters long). Args: ty (str): the type string that has to be renamed Returns: the type name, "cleaned up" """ ty = ty.strip() for orig, changed in TYPE_CONVERSION_TUPLES: ty = ty.replace(orig, changed) if ty in ["X", "Y", "Z"]: # In BOSS files, "X", "Y", "Z" indicate wildcards ty = "??" # But here we use "??" to indicate wildcards if len(ty) == 1: # It is a good idea to make sure these strings are the same length (2). ty += "~" # (eg "C"->"C~") It doesn't matter which character we add assert len(ty) == 2 # The "ty" strings should all be 2-characters long. return ty def parse_atom_line(atom_line) -> Atom|None: if not atom_line[5:7].strip(): return None typ, an, at, charge, sigma, epsilon, *comment = atom_line.split() comment = " ".join(comment) if "water" in comment.lower(): return None return Atom(type_id=int(typ), atomic_number=int(an), type_str=rename_type(at), charge=charge, sigma=sigma, epsilon=epsilon, comment=comment) def parse_bond_line(bond_line) -> Bond|None: types = list(map(rename_type, bond_line[:5].split('-'))) k, eq, *comment = bond_line[5:].split() comment = " ".join(comment) if "water" in comment.lower() or "OW" in types or "HW" in types: return None return Bond(types=types, k=k, eq=eq, comment=comment) def parse_angle_line(angle_line) -> Angle|None: types = list(map(rename_type, angle_line[:8].split('-'))) k, eq, *comment = angle_line[8:].split() comment = " ".join(comment) if "water" in comment.lower() or "OW" in types or "HW" in types: return None return Angle(types=types, k=k, eq=eq, comment=comment) def get_bonds_and_angles(input_lines) -> tuple[list[Bond], list[Angle]]: loaded_bonds: list[Bond] = [] loaded_angles: list[Angle] = [] read_bond = True for l in input_lines: if l.startswith("*") or l.startswith("#") or l.startswith('"""'): continue if l=="\n": read_bond = False continue if read_bond: parsed_bond = parse_bond_line(l) if parsed_bond is not None: loaded_bonds.append(parsed_bond) else: parsed_angle = parse_angle_line(l) if parsed_angle is not None: loaded_angles.append(parsed_angle) return loaded_bonds, loaded_angles def get_dihedrals_and_impropers(input_lines) -> tuple[list[Dihedral], list[Improper]]: read_dihedrals = False loaded_dihedrals: list[Dihedral] = [] loaded_impropers: list[Improper] = [] DEFINITION_START, DEFINITION_END = 47, 60 # NOTE: there is a strange dihedral definition; it has as the last type C(O), # which is not defined anywhere, so it will never be matched... # I kept the range 47:60, so the strange dihedral is still read (and commented), but # doing so creates a problem in a line in which the comments are closer to the # dihedral definition, hence the 'if clause' for the "P in" case. for l in input_lines: if l.startswith("#") or l.startswith("Type"): continue if "The following are the Fourier coefficients" in l: read_dihedrals = True continue if read_dihedrals: items = l[:DEFINITION_START].split() if len(items) <= 1: continue _type_id, v1, v2, v3, v4 = items dihed_definition = l[DEFINITION_START:DEFINITION_END].strip() if dihed_definition in ("Dummy", "", "Harmonic Rest"): continue if dihed_definition.endswith("P in"): dihed_definition = dihed_definition.replace("P in", "P") types = list(map(rename_type, dihed_definition.split('-'))) assert len(types) == 4 comment = l[DEFINITION_END+1:].strip() if "improper" in comment: # I've had good results using the "cenIsortJKL.py" symmetry # rules with OPLSAA. (When I use those settings, the resulting # LAMMPS data files agrees with the data files from LigParGen.) # But in order for this to work, we need to swap the first two atom # types, since now the first atom is the center. -Andrew 2024-12-04 types = [types[1], types[0], types[2], types[3]] # see above comment improper = Improper(types=types, v1=v1, v2=v2, v3=v3, v4=v4, comment=comment) # There is a weird problem with "allenes improper" interactions # that appear in the 2024 version of the BOSS files. # Those files specify improper interactions between atoms # that are typically collinear. That would be numerically # unstable so we must comment these out. This seems like # a bug in the BOSS files. Perhaps later I'll report this. # But for now, I just comment them out. if comment.strip() == "allenes improper": improper.to_comment = True loaded_impropers.append(improper) else: loaded_dihedrals.append( Dihedral(types=types, v1=v1, v2=v2, v3=v3, v4=v4, comment=comment)) return loaded_dihedrals, loaded_impropers def delete_redundant_duplicates( interactions: list[Dihedral]|list[Improper]|list[Angle]|list[Bond], ) -> None: """ OPLSAA files contain many duplicates. Decide which interactions to keep and return the list to the caller.""" ##### My apologies for this ugly code. ##### # It wasn't planned that way. The PAR and SB files # that store OPLSAA parameters have grown messy over time. # We keep finding more redundancy problems that need fixing. # That's why this code has so many edge cases. # ----------- Step 1: --------------- # Organize interactions according to: # -atom type strings (a tuple which may include wildcards) # -force-field parameters (This is called "params" in the code.) # -the "paramstr" (This is the entire string following the atom type list. # including the parameters AND comments, if present.) # The result is stored in a dictionary-of-dictionary-of-dictionaries. # named "types_to_paraminteractions". Lookup interactions this way: # types_to_paraminteractions[atomtypes][params][paramstr] --> interaction # # Later, during Step2, we will use it to figure out which interactions # are redundant and can be discarded. types_to_paraminteractions = {} for interaction in interactions: types = tuple(interaction.types) # Find the text containing the force field parameters ("paramstr") paramstr = interaction.coeff_line # Typically, this is "angle_coeff @angle:C3_N~_H~ 38. 118.4 # WJ94" # But we only want "38. 118.4 # WJ94". # So we ignore the text before the first two spaces: ispace1 = paramstr.find(" ") ispace2 = paramstr.find(" ", ispace1+1) ispace2 = ispace2+1 paramstr = paramstr[ispace2:].strip() # eg. "38. 118.4 # WJ94" # Finally, strip off the comment, leaving only the parameters params = paramstr.lstrip("#").split("#")[0].strip() # eg. "38. 118.4" if types not in types_to_paraminteractions: # Multiple interactions can exist for these same atom types # differing by either the parameters, or comments, or both. # Store a dictionary that looks up the interaction between these # atoms according to their params (without comments). types_to_paraminteractions[types] = {} # We will use this below # Create a dictionary that looks up all the interactions # which share the same types and parameters (.ie params), but may # have different comments. We might want to delete these duplicates # later, but for now, we keep track of all of them. params_to_interactions = types_to_paraminteractions[types] if params not in params_to_interactions: params_to_interactions[params] = {} paramstr_to_interactions = params_to_interactions[params] # For these interactions, its possible that multiple interactions # may exist in the file with identical atom types, parameters (coeffs) # AND comments. To get rid of these trivial duplicates, we store them in # a dictionary, indexed by the original paramstr (including comments). paramstr_to_interactions[paramstr] = interaction # ----------- Step 2: --------------- # Decide which of these interactions should be discarded. del interactions[:] # we store the interactions that aren't discarded here for types, params_to_interactions in types_to_paraminteractions.items(): for params, paramstr_to_interactions in params_to_interactions.items(): for paramstr, interaction in paramstr_to_interactions.items(): discarded = True paramstr_blank_comment = paramstr i_comment = paramstr.find("#") if i_comment > 0: paramstr_blank_comment = paramstr[:i_comment+1] comment = paramstr[i_comment+1:] if len(paramstr_to_interactions) == 1: interactions.append(interaction) discarded = False elif ( paramstr not in (params, paramstr_blank_comment) # case 1 and (comment.strip() != '"') # case 2 (see below) ): # Edge Case 1: # We want to ignore interactions if # they lack a comment but they are otherwise identical. # ...so we also check to make sure that paramstr != params. # (and also paramstr != paramstr_blank_comment) # # Edge Case 2: # For some reason, a lot of comments only contain '"'. We # want to skip those too (since they are otherwise identical) # # If none of these edge-cases are true, # then we don't discard the interaction. interactions.append(interaction) discarded = False # If all of the duplicate interactions are identical except for # the comments following the params, then throw away these # duplicates (merge them into a single interaction). if (len(params_to_interactions) == 1) and (not discarded): break # skip the remaining duplicates for these atoms # NOTE: PROBLEM WITH SAME-TYPES BONDED INTERACTIONS... # The same dihedral (from atom types POV) can have != parameters, based on comment... # e.g.: # 102 0.000 5.500 0.00 0.0 O -C -OH-HO carboxylic acid - aliphatic # 210 0.000 5.000 0.00 0.0 O -C -OH-HO benzoic acids # the same problem is observed also for bonds and angles... def count_nonredundant_duplicates( interactions: list[Dihedral]|list[Improper]|list[Angle]|list[Bond], ) -> None: for idx, it1 in enumerate(interactions): for it2 in interactions[idx+1:]: if it1.types == it2.types: if it1.duplicate_count == 0: it1.duplicate_count = 1 it2.duplicate_count = it1.duplicate_count + 1 def sort_duplicates( interactions: list[Dihedral]|list[Improper]|list[Angle]|list[Bond], ) -> None: # According to William Jorgensen, if duplicate bonded interactions # are defined for -exactly- the same atom types, then # the most general interaction is the one that appears earliest in # the PAR file (ie. the one with the lowest self.duplicate_count). # Since, in this case, we lack any other criteria to choose from, we # want moltemplate to select the most general interaction by default # for those atoms. But in order to make it do that, it must appear # last in the generated .lt file. (Moltemplate gives highest priority # to the last entry in the "By Type" list which matches the atom types.) # So we sort the interactions with multiple duplicates # according to the duplicate_count (in reverse order). interaction_orderkey_pairs = [] counter = 0 for x in interactions: if x.duplicate_count <= 1: counter += 1 # (counter is the same for each duplicate) k=(counter, -x.duplicate_count) # key to be used for sorting interaction_orderkey_pairs.append((k, x)) # Now sort by k # (ie. sort by -duplicate_count, but only when duplicate_count is > 0) interaction_orderkey_pairs.sort(key = lambda x: x[0]) # sort by k # Strip off the key and store the result in interactions. for i in range(len(interactions)): interactions[i] = interaction_orderkey_pairs[i][1] def main(argv): sys.stderr.write(g_program_name + ", version " + __version__ + ", " + __date__ + "\n") ap = argparse.ArgumentParser() ap.add_argument( "--par", dest="infile_name_par", required=True, # default="../oplsaa2024_original_format/Jorgensen_et_al-2024-The_Journal_of_Physical_Chemistry_B.sup-2.par", help="name of the BOSS .par file. (Example: \"oplsaa.par\")", ) ap.add_argument( "--sb", dest="infile_name_sb", required=True, # default="../oplsaa2024_original_format/Jorgensen_et_al-2024-The_Journal_of_Physical_Chemistry_B.sup-3.sb", help="name of the BOSS .sb file. (Example: \"oplsaa.sb\")", ) ap.add_argument( "--out", dest="outfile_name", required=True, help="name of the .lt file you want to create.", ) ap.add_argument( "--name", dest="object_name", default="OPLSAA", required=False, help='name of the moltemplate object you want to create. (Default: "OPLSAA")', ) args = ap.parse_args(argv[1:]) if args.outfile_name != "": outfile = open(args.outfile_name, 'w') else: outfile = sys.stdout # print to the terminal ################################################################################################ ################################################################################################ # LET'S START PARSING THE FF FILES ################################################################################################ ################################################################################################ # Import bond and angle information from the ".sb" BOSS file. # (Eg. https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602/suppl_file/jp3c06602_si_003.txt) with open(args.infile_name_sb, "r") as infile_sb: lines_sb = infile_sb.readlines() bonds, angles = get_bonds_and_angles(lines_sb) # Import atom, dihedral, and improper information from the ".par" BOSS file. # (Eg. https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602/suppl_file/jp3c06602_si_002.txt) with open(args.infile_name_par, "r") as infile_par: lines_par = infile_par.readlines() dihedrals, impropers = get_dihedrals_and_impropers(lines_par) # Now, let's cleanup all the lists of bonded interactions. # (Remove redundant entries, and sort by atom-type) for interactions in [bonds, angles, dihedrals, impropers]: interactions.sort(key=lambda x: x.typename) interactions.sort(key=lambda x: x.sort_key) delete_redundant_duplicates(interactions) count_nonredundant_duplicates(interactions) sort_duplicates(interactions) ################################################################################################ # LET'S ADD SOME WATER MODELS ################################################################################################ STARTING_WAT_TYPE = 9999 wat_atoms: list[Atom] = [] # TIP3P water # Note: TIP3P shares the same bonded interactions with TIP4P, TIP5P, etc... wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-0, atomic_number=8, type_str="tipO", charge="-0.834", sigma="3.188", epsilon="0.102", comment="TIP3P water O, long-range Coulombic solver")) wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-1, atomic_number=1, type_str="tipH", charge="+0.417", sigma="0.0", epsilon="0.0", comment="TIP3P water H, long-range Coulombic solver")) # (LAMMPS proposes using these k values if you want to use a flexible TIP3P model.) bonds.append(Bond(types=["tipO", "tipH"], k="450.00", eq="0.9572", comment="TIP3/4/5P/F O-H")) angles.append(Angle(types=["tipH", "tipO", "tipH"], k="55.00", eq="104.52", comment="TIP3/4/5P/F H-O-H")) ############################################# # COMMENTING OUT: I can't figure out which water model this refers to: TIP3P/F # TIP3P/F water <--Is it TIP3P/Fs? (If so, the charges are wrong.) # wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-0, atomic_number=8, type_str="tipO", charge="-0.830", sigma="3.188", epsilon="0.102", comment="TIP3P/F water O, long-range Coulombic solver")) # wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-1, atomic_number=1, type_str="tipH", charge="+0.415", sigma="0.0", epsilon="0.0", comment="TIP3P/F water H, long-range Coulombic solver")) # bonds.append(Bond(types=["tipO", "tipH"], k="450.00", eq="0.9572", comment="TIP3/4/5P/F O-H")) # angles.append(Angle(types=["tipH", "tipO", "tipH"], k="55.00", eq="104.52", comment="TIP3/4/5P/F H-O-H")) ############################################# # TIP4P water # user should change the pair_style to the one that treat internally the O-M interaction, # and so the O-M distance (0.1250) should be added there and not as a bond... # also, this should not be used without fix shake, so no flexible variant wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-2, atomic_number=8, type_str="tipO", charge="0.00", sigma="3.16435", epsilon="0.16275", comment="TIP4P water O, long-range Coulombic solver")) wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-3, atomic_number=1, type_str="tipH", charge="+0.5242", sigma="0.0", epsilon="0.0", comment="TIP4P water H, long-range Coulombic solver")) wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-4, atomic_number=0, type_str="tipM", charge="-1.0484", sigma="1.0", epsilon="0.0", comment="TIP4P water M, long-range Coulombic solver")) # bonds.append(Bond(types=["tipO", "tipM"], k="900.00", eq="0.15", comment="TIP4P O-M")) # angles.append(Angle(types=["tipH", "tipO", "tipM"], k="50.00", eq="52.26", comment="TIP4P H-O-M")) # TIP5P water # user should be running this with fix rigid, so no flexible variant is provided; # also, bonds shouldn't matter for this model, # as it is kept rigid but "fix rigid" and not by bonded interactions wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-5, atomic_number=8, type_str="tipO", charge="0.00", sigma="3.0970", epsilon="0.1780", comment="TIP5P water O, long-range Coulombic solver")) wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-6, atomic_number=1, type_str="tipH", charge="+0.241", sigma="1.0", epsilon="0.0", comment="TIP5P water H, long-range Coulombic solver")) wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-7, atomic_number=0, type_str="tipL", charge="-0.241", sigma="1.0", epsilon="0.0", comment="TIP5P water L, long-range Coulombic solver")) # bonds.append(Bond(types=["tipO", "tipL"], k="900.00", eq="0.70", comment="TIP5P O-L")) # angles.append(Angle(types=["tipL5", "tipO", "tipL5"], k="50.00", eq="109.47", comment="TIP5P L-O-L")) # angles.append(Angle(types=["tipH", "tipO", "tipL5"], k="50.00", eq="110.6948", comment="TIP5P H-O-L")) # SPC and SPC/E (the same, just changes the charges on H and O...) # should be used with fix shake, LAMMPS doesn't mention a flexible variant wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-8, atomic_number=8, type_str="spcO", charge="-0.820", sigma="3.166", epsilon="0.1553", comment="SPC water O")) wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-10, atomic_number=8, type_str="spcO", charge="-0.8476", sigma="3.166", epsilon="0.1553", comment="SPC/E water O")) wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-9, atomic_number=1, type_str="spcH", charge="+0.410", sigma="0.0", epsilon="0.0", comment="SPC water H")) wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-11, atomic_number=1, type_str="spcH", charge="+0.4238", sigma="0.0", epsilon="0.0", comment="SPC/E water H")) bonds.append(Bond(types=["spcO", "spcH"], k="450.00", eq="1.000", comment="SPC-SPC/E O-H")) angles.append(Angle(types=["spcH", "spcO", "spcH"], k="55.00", eq="109.47", comment="SPC-SPC/E H-O-H")) # OPC # I saw users using this water model via the lj/long/tip4p/long pair_style, # so as for TIP4P users need to provide O-E distance (0.1594) there and use fix shake. # parameters are taken from AmberTools2024 # where LJ distance parameter is provided as half r_min, not sigma, hence the conversion HALFRMIN2SIGMA = 2/(2**(1/6)) sigma_opc_o = f"{1.777167268 * HALFRMIN2SIGMA:10.6f}".strip() sigma_opc_ep = f"{1 * HALFRMIN2SIGMA:10.6f}".strip() wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-12, atomic_number=8, type_str="opcO", charge="0.00", sigma=sigma_opc_o, epsilon="0.21280", comment="OPC water O")) wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-13, atomic_number=1, type_str="opcH", charge="+0.679142", sigma="0.0", epsilon="0.0", comment="OPC water H")) wat_atoms.append(Atom(type_id=STARTING_WAT_TYPE-14, atomic_number=0, type_str="opcE", charge="-1.358284", sigma=sigma_opc_ep, epsilon="0.0", comment="OPC water E")) bonds.append(Bond(types=["opcO", "opcH"], k="450.00", eq="0.8724", comment="OPC O-H")) angles.append(Angle(types=["opcH", "opcO", "opcH"], k="55.00", eq="103.6", comment="OPC H-O-H")) # bonds.append(Bond(types=["opcO", "opcE"], k="450.00", eq="0.1594", comment="OPC O-LP")) ################################################################################################ ###### LET'S START WRITING STUFF ##################### NOTE: i load and write the atom types concurrently, ##################### in this way I can keep the comment blocks from the original FF file ################################################################################################ atoms: list[Atom] = [] with open(args.outfile_name, "w") as outfile: outfile.write("# This file was generated automatically using:\n") outfile.write("# " + g_program_name + " " + " ".join(argv[1:]) + "\n") outfile.write("") outfile.write(file_header) outfile.write(" # NOTE2: I tried to maintain the same two-letter 'general' types as from\n") outfile.write(" # the original FF file. However, some changes had to be made to comply\n") outfile.write(" # to the inner functioning of moltemplate. Such changes were:\n #\n") for original, new in TYPE_CONVERSION_TUPLES: outfile.write(f" # {original} --> {new}\n") outfile.write("\n # NOTE3: The original FF file had types for different water models,\n") outfile.write(" # but it was missing the relevant bonded interactions; therefore, I\n") outfile.write(" # skipped the water types from the original FF, and hardcoded some simple\n") outfile.write(" # water models, with the relevant bonded parameters\n") outfile.write("\n # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc,\n") outfile.write(" # the user is invited to read the proper sections in the LAMMPS user manual\n") outfile.write(" # to properly understand how to setup a simulation with the desided model.\n") outfile.write(" # As for OPC, it seems it could be implemented in LAMMPS similarly to the\n") outfile.write(" # TIP4P model (where OM distance should be 0.1594 angstrom).\n") outfile.write('\n\n write_once("In Charges") {\n') for line in lines_par[2:]: if line.startswith("# Add more charge and L-J parameters"): break if line.startswith("#"): outfile.write(f" {line}") else: atom = parse_atom_line(line) if atom is not None: atoms.append(atom) outfile.write(f" {atom.charge_line}") for atom in wat_atoms: outfile.write(f" {atom.charge_line}") outfile.write(" } # (end of atom partial charges)\n") outfile.write('\n\n write_once("Data Masses") {\n') atoms += wat_atoms for atom in atoms: outfile.write(f" {atom.mass_line}") outfile.write(" } # (end of atom masses)\n") outfile.write(file_equivalences_header) for atom in atoms: outfile.write(f" {atom.repl_line}") outfile.write(nb_header) outfile.write(' write_once("In Settings") {\n') for atom in atoms: outfile.write(f" {atom.nb_line}") outfile.write(" } # (end of pair_coeffs)\n") outfile.write("\n\n\n\n") outfile.write(" # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each\n") outfile.write(" # bonded sections such characters will be replaced with another character\n") outfile.write(" # that, at the time of writing, is not used for atom types (* -> £, ? -> €).\n\n") outfile.write(bond_header) outfile.write('\n write_once("In Settings") {\n') for bond in bonds: if not bond.to_skip: outfile.write(f" {bond.coeff_line}") outfile.write(" } # (end of bond_coeffs)\n") outfile.write('\n write_once("Data Bonds By Type") {\n') for bond in bonds: if not bond.to_skip: outfile.write(f" {bond.bytype_line}") outfile.write(" } # (end of bonds by type)\n") outfile.write(angle_header) outfile.write('\n write_once("In Settings") {\n') for angle in angles: if not angle.to_skip: outfile.write(f" {angle.coeff_line}") outfile.write(" } # (end of angle_coeffs)\n") outfile.write('\n write_once("Data Angles By Type") {\n') for angle in angles: if not angle.to_skip: outfile.write(f" {angle.bytype_line}") outfile.write(" } # (end of angles by type)\n") outfile.write(dihedral_header) outfile.write('\n write_once("In Settings") {\n') for dihedral in dihedrals: if not dihedral.to_skip: outfile.write(f" {dihedral.coeff_line}") outfile.write(" } # (end of dihedral_coeffs)\n") outfile.write('\n write_once("Data Dihedrals By Type") {\n') for dihedral in dihedrals: if not dihedral.to_skip: outfile.write(f" {dihedral.bytype_line}") outfile.write(" } # (end of dihedrals by type)\n") outfile.write(improper_header) outfile.write('\n write_once("In Settings") {\n') for improper in impropers: if not improper.to_skip: outfile.write(f" {improper.coeff_line}") outfile.write(" } # (end of improper_coeffs)\n") outfile.write('\n write_once("Data Impropers By Type (cenIsortJKL.py)") {\n') for improper in impropers: if not improper.to_skip: outfile.write(f" {improper.bytype_line}") outfile.write(" } # (end of impropers by type)\n") outfile.write(closing_stuff) outfile.write("}\n") if __name__ == '__main__': main(sys.argv) moltemplate-2.22.4/moltemplate/force_fields/convert_OPLSAA_to_LT/oplsaa2lt_classes.py000077500000000000000000000242431505070741300307150ustar00rootroot00000000000000#!/usr/bin/env python3 from abc import ABC, abstractmethod from oplsaa2lt_utils import data_from_atm_num class Atom: """ An Atom object, representing a single OPLSAA atom type, based on the paper Jorgensen_et_al-2024-The_Journal_of_Physical_Chemistry_B. NB: some values like charge-sigma-epsilon are kept as strings, to assure exactly the same values from the origianl FF file are taken Args and Attributes: type_id (int): the integer type ID from OPLSAA atomic_number (int): the atomic number of the atom type_str (str): the string representation of the atom type "subclass" charge (str): the charge of the atom sigma (str): the LJ-sigma value for the atom epsilon (str): the LJ-epsilon value for the atom comment (str): a comment associated with the atom (usually read from the original FF file) Attributes: element (str): the element of the atom (inferred from atomic_number) mass (str): the mass of the atom (inferred from atomic_number) Returns: an instance of the Atom class with the provided parameters """ def __init__(self, type_id: int, atomic_number: int, type_str: str, charge: str, sigma: str, epsilon: str, comment: str): self.type_id = type_id self.atomic_number = atomic_number self.type_str = type_str self.charge = charge self.sigma = sigma self.epsilon = epsilon self.bonded_type = type_str # NOTE: taking care of LP, which has atomic number 02, but it's not He... if self.type_str == "LP": self.atomic_number = 0 self.element: str = data_from_atm_num[atomic_number]['element'] self.mass: str = data_from_atm_num[atomic_number]['mass'] self.comment = f"{self.element:2s} - {self.bonded_type:4s} | {comment}" @property def type_long(self) -> str: """ This property returns a string representing the full type identifier for the atom. It includes the atom's type ID, followed by the bonded type for each type of bonded interaction (bond, angle, dihedral, improper), underscore separated. """ l = f"{self.type_id}" l += f"_b{self.bonded_type}" l += f"_a{self.bonded_type}" l += f"_d{self.bonded_type}" l += f"_i{self.bonded_type}" return l @property def charge_line(self) -> str: return f"set type @atom:{self.type_id:<4d} charge {self.charge:>10s} # {self.comment}\n" @property def mass_line(self) -> str: return f"@atom:{self.type_id:<4d} {self.mass: str: return f"replace{{ @atom:{self.type_id:<4d} @atom:{self.type_long} }}\n" @property def nb_line(self) -> str: l = f"pair_coeff @atom:{self.type_long} @atom:{self.type_long}" l += f" {self.epsilon} {self.sigma}\n" return l class BondedInteraction(ABC): """A base class for bonded interactions, providing common functionalities""" kind: str def __init__(self, types: list[str], comment: str): self.types = [ty.strip() for ty in types] self.comment = comment self.duplicate_count = 0 self.to_skip = False self.to_comment = False @property def ty1(self) -> str: return self.types[0] @property def ty2(self) -> str: return self.types[1] @property def ty3(self) -> str: return self.types[2] @property def ty4(self) -> str: return self.types[3] @property def num_types(self) -> int: return len(self.types) @property def typename(self) -> str: """ This property returns a string with the name of the bonded interaction, composed by the names of the "base" atom types that form such interaction, separated by an underscore. NOTE: the bonded interaction name can't have "*" or "?" characters, so here such characters will be replaced with another character that, at the time of writing, is not used for atom types. """ renamed_types = [] for ty in self.types: renamed_types.append(ty.replace("*", "£").replace("?", "€")) return "_".join(renamed_types) @property def _coeff_line_base(self): return f"{type(self).kind}_coeff @{type(self).kind}:{self.typename}" @property @abstractmethod def coeff_line(self) -> str: pass @property @abstractmethod def bytype_line(self) -> str: pass @property def sort_key(self): """ This property returns a tuple that can be used to sort the interactions in a way that the more general interactions (the ones with * and ?) are placed at the beginning of the section.""" def prioritize(ty): priority = lowest_priority if ty == "*": priority = 0 elif ty == "?": priority = 1 elif ty == "**": priority = 2 elif ty == "??": priority = 3 elif ty.startswith("*"): priority = 4 elif ty.startswith("?"): priority = 5 elif ty.endswith("*"): priority = 6 elif ty.endswith("?"): priority = 7 return priority lowest_priority = 8 priority_tuple = ( prioritize(self.ty1), prioritize(self.ty2), prioritize(self.ty3) if self.num_types >= 3 else lowest_priority, prioritize(self.ty4) if self.num_types >= 4 else lowest_priority ) return priority_tuple @property def _duplicate_count_str(self) -> str: # If there N multiple verions of this interaction # acting on the same atom types, then # add a unique integer to the name of this interaction type. if self.duplicate_count > 0: return f"__{self.duplicate_count}" return "" @property def _prepend_comment_if_needed(self) -> str: if self.to_comment: return "# UNTRUSTED: " return "" class Bond(BondedInteraction): kind = "bond" def __init__(self, types: list[str], k: str, eq: str, comment: str): super().__init__(types, comment) if len(self.types) != 2: raise ValueError(f"interaction of type '{type(self).kind}' must have 2 types...") self.k = k self.eq = eq self.comment = comment @property def bytype_line(self) -> str: l = self._prepend_comment_if_needed l += f"@{type(self).kind}:{self.typename}" l += f"{self._duplicate_count_str}" l += f" @atom:*_b{self.ty1}*_a*_d*_i*" l += f" @atom:*_b{self.ty2}*_a*_d*_i*\n" return l @property def coeff_line(self) -> str: l = self._prepend_comment_if_needed l += f"{self._coeff_line_base}{self._duplicate_count_str} {self.k} {self.eq} # {self.comment}\n" return l class Angle(BondedInteraction): kind = "angle" def __init__(self, types: list[str], k: str, eq: str, comment: str): super().__init__(types, comment) if len(self.types) != 3: raise ValueError(f"interaction of type '{type(self).kind}' must have 3 types...") self.k = k self.eq = eq self.comment = comment @property def bytype_line(self) -> str: l = self._prepend_comment_if_needed l += f"@{type(self).kind}:{self.typename}" l += f"{self._duplicate_count_str}" l += f" @atom:*_b*_a{self.ty1}*_d*_i*" l += f" @atom:*_b*_a{self.ty2}*_d*_i*" l += f" @atom:*_b*_a{self.ty3}*_d*_i*\n" return l @property def coeff_line(self) -> str: l = self._prepend_comment_if_needed l += f"{self._coeff_line_base}{self._duplicate_count_str} {self.k} {self.eq} # {self.comment}\n" return l class Dihedral(BondedInteraction): kind = "dihedral" def __init__(self, types: list[str], v1, v2, v3, v4, comment: str): super().__init__(types, comment) if len(self.types) != 4: raise ValueError(f"interaction of type '{type(self).kind}' must have 4 types...") self.v1, self.v2, self.v3, self.v4 = v1, v2, v3, v4 self.comment = comment @property def bytype_line(self) -> str: l = self._prepend_comment_if_needed l += f"@{type(self).kind}:{self.typename}" l += f"{self._duplicate_count_str}" l += f" @atom:*_b*_a*_d{self.ty1}*_i*" l += f" @atom:*_b*_a*_d{self.ty2}*_i*" l += f" @atom:*_b*_a*_d{self.ty3}*_i*" l += f" @atom:*_b*_a*_d{self.ty4}*_i*\n" return l @property def coeff_line(self) -> str: l = self._prepend_comment_if_needed l += f"{self._coeff_line_base}{self._duplicate_count_str} {self.v1} {self.v2} {self.v3} {self.v4}" l += f" # {self.comment} \n" return l class Improper(BondedInteraction): kind = "improper" def __init__(self, types: list[str], v1, v2, v3, v4, comment: str): super().__init__(types, comment) if len(self.types) != 4: raise ValueError(f"interaction of type '{type(self).kind}' must have 4 types...") self.v1, self.v2, self.v3, self.v4 = v1, v2, v3, v4 self.comment = comment @property def bytype_line(self) -> str: l = self._prepend_comment_if_needed l += f"@{type(self).kind}:{self.typename}" l += f" @atom:*_b*_a*_d*_i{self.ty1}*" l += f" @atom:*_b*_a*_d*_i{self.ty2}*" l += f" @atom:*_b*_a*_d*_i{self.ty3}*" l += f" @atom:*_b*_a*_d*_i{self.ty4}*\n" return l @property def coeff_line(self) -> str: l = self._prepend_comment_if_needed # If using "improper_style cvff", then use: l += f"{self._coeff_line_base}{self._duplicate_count_str} {float(self.v2)/2:.4f} -1 2 # {self.comment}\n" # If using "improper_style harmonic", then use this instead: # l += f"{self._coeff_line_base}{self._duplicate_count_str} {float(self.v2)} 180.0 # {self.comment}\n" return l moltemplate-2.22.4/moltemplate/force_fields/convert_OPLSAA_to_LT/oplsaa2lt_utils.py000077500000000000000000000141701505070741300304160ustar00rootroot00000000000000#!/usr/bin/env python3 file_header = """ # This file contains OPLSAA parameters and rules for creating angle, dihedral, # and improper interactions according to OPLSAA conventions. # (By default, this information in this file comes from this paper: # https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 # However that might not be true if custom "oplsaa.par" and "oplsaa.sb" # files were used when generating this file.) # # USAGE: You can create molecules using this force-field this way: # # import "oplsaa2024.lt" # # MyMolecule inherits OPLSAA { # # atom-id mol-id atom-type charge X Y Z # write('Data Atoms') { # $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 # $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 # : # } # } # # The atom charge in your molecule definition are ignored here and can be set # to 0.0. (Charges will be assigned later according to the force field rules.) # Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls # on the user. You must select the type of each atom in the molecule carefully # by looking at the description in the "In Charges" section of this file # (see below), and looking for a reasonable match. If your simulation is # non-neutral, or moltemplate complains that you have missing bond, angle, or # dihedral types, this means at least one of your atom types is incorrect. OPLSAA { # Below we will use lammps "set" command to assign atom charges # by atom type. https://docs.lammps.org/set.html # NOTE1: the commented blocks that you'll find are copied as found in the # original FF-file, so they don't respect the format/syntax used here # (I thought some of them could be useful anyway, so I kept them here) """ file_equivalences_header = """ # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- # Each type of atom has a separate ID used for looking up bond parameters # and a separate ID for looking up 3-body angle interaction parameters # and a separate ID for looking up 4-body dihedral interaction parameters # and a separate ID for looking up 4-body improper interaction parameters # The complete @atom type name includes ALL of these ID numbers. There's # no need to force the end-user to type the complete name of each atom. # The "replace" command used below informs moltemplate that the short # @atom names we have been using above are equivalent to the complete # @atom names used below: """ nb_header = """ # --------------- Non-Bonded interactions: --------------------- # https://docs.lammps.org/pair_lj.html # Syntax: # pair_coeff AtomType1 AtomType2 parameters... """ bond_header = """ # ------- Bond Interactions: ------- # https://docs.lammps.org/bond_harmonic.html # Syntax: # bond_coeff BondTypeName parameters... """ angle_header = """ # ------- Angle Interactions: ------- # https://docs.lammps.org/angle_harmonic.html # Syntax: # angle_coeff AngleTypeName parameters... """ dihedral_header = """ # ----------- Dihedral Interactions: ------------ # https://docs.lammps.org/dihedral_opls.html # Syntax: # dihedral_coeff DihedralTypeName parameters... """ improper_header = """ # ---------- Improper Interactions: ---------- # https://docs.lammps.org/dihedral_opls.html # https://docs.lammps.org/improper_cvff.html # https://docs.lammps.org/improper_harmonic.html # Syntax: # improper_coeff ImproperTypeName parameters """ closing_stuff = """ # LAMMPS supports many different kinds of bonded and non-bonded # interactions which can be selected at run time. Eventually # we must inform LAMMPS which of them we will need. We specify # this in the "In Init" section: write_once("In Init") { units real atom_style full bond_style harmonic angle_style harmonic dihedral_style opls improper_style cvff #("harmonic" also works but coeffs should be 2x larger) # NOTE: in the original oplsaa2024.lt file the pair style was # lj/cut/coul/long 11.0 11.0 # but with an accompanying note stating that OPLSAA/M (2015) # uses a different pair style, the one used here # (as I trusted the original author) pair_style lj/charmm/coul/long 9.0 11.0 pair_modify mix geometric special_bonds lj/coul 0.0 0.0 0.5 kspace_style pppm 0.0001 } #end of init parameters """ data_from_atm_num = { 0: {"element": "XX", "mass": "0.00000000000000001"}, 1: {"element": "H", "mass": "1.008"}, 2: {"element": "He", "mass": "4.003"}, 3: {"element": "Li", "mass": "6.941"}, 4: {"element": "Be", "mass": "9.012"}, 5: {"element": "B", "mass": "10.811"}, 6: {"element": "C", "mass": "12.011"}, 7: {"element": "N", "mass": "14.007"}, 8: {"element": "O", "mass": "15.999"}, 9: {"element": "F", "mass": "18.998"}, 10: {"element": "Ne", "mass": "20.179"}, 11: {"element": "Na", "mass": "22.990"}, 12: {"element": "Mg", "mass": "24.305"}, 13: {"element": "Al", "mass": "26.982"}, 14: {"element": "Si", "mass": "28.086"}, 15: {"element": "P", "mass": "30.974"}, 16: {"element": "S", "mass": "32.065"}, 17: {"element": "Cl", "mass": "35.453"}, 18: {"element": "Ar", "mass": "39.948"}, 19: {"element": "K", "mass": "39.098"}, 20: {"element": "Ca", "mass": "40.078"}, 30: {"element": "Zn", "mass": "65.377"}, 35: {"element": "Br", "mass": "79.904"}, 36: {"element": "Kr", "mass": "83.798"}, 37: {"element": "Rb", "mass": "85.468"}, 38: {"element": "Sr", "mass": "87.620"}, 53: {"element": "I", "mass": "126.905"}, 54: {"element": "Xe", "mass": "131.293"}, 55: {"element": "Cs", "mass": "132.905"}, 56: {"element": "Ba", "mass": "137.327"}, 57: {"element": "La", "mass": "138.905"}, 60: {"element": "Nd", "mass": "144.242"}, 63: {"element": "Eu", "mass": "151.964"}, 64: {"element": "Gd", "mass": "157.25"}, 70: {"element": "Yb", "mass": "173.04"}, 89: {"element": "Ac", "mass": "227.000"}, 90: {"element": "Th", "mass": "232.038"}, 92: {"element": "U", "mass": "238.029"}, 95: {"element": "Am", "mass": "243.000"}, 99: {"element": "DM", "mass": "1.000"}, } moltemplate-2.22.4/moltemplate/force_fields/convert_TINKER_files_to_LT_files/000077500000000000000000000000001505070741300272765ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/convert_TINKER_files_to_LT_files/__init__.py000066400000000000000000000000001505070741300313750ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/convert_TINKER_files_to_LT_files/loplsaa_ext.prm000066400000000000000000000230771505070741300323420ustar00rootroot00000000000000 ############################################################################ ## Extra OPLSAA parameters and atom types for long hydrocarbon chains ## ## SOURCES: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4), 1459 ## Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 ## ## CREDIT: Sebastian Echeverri, Andrew Jewett (file format conversion) ## ############################################################################ ## This file was used with "tinkerparm2lt.py" to create "loplsaa2008.lt" ## ############################################################################ atom 80L 13L CT "Alkane CH3- (LOPLS,2012 CT_CH3)" 6 12.011 4 atom 81L 13L CT "Alkane -CH2- (LOPLS,2012 CT_CH2)" 6 12.011 4 # COMMENTING OUT #atom 81LL 13 CT "Alkoxy carbon COR (LOPLS,2015)" 6 12.011 4 # Note: 81LL is not needed. 81LL is equivalent to "431" (from the original "oplsaa2008.lt" file) atom 85LCH3 46 HC "Alkane H-C CH3 (LOPLS,2012 HC_CH3)" 1 1.008 1 atom 85LCH2 46 HC "Alkane H-C CH2 (LOPLS,2012 HC_CH2)" 1 1.008 1 atom 87L 47L CM "Alkene RH-C= (LOPLS,2012 CM_CH)" 6 12.011 3 atom 89L 46 HC "Alkene H-C= (LOPLS,2012 HC_CH)" 1 1.008 1 atom 86L 47L CM "Alkene R2-C= (LOPLS,2012)" 6 12.011 3 atom 88L 47L CM "Alkene H2-C= (LOPLS,2012)" 6 12.011 3 # alcohols: atom 96L 5L OH "Alcohol -OH (LOPLS,2015)" 8 15.999 2 atom 97L 7L HO "Alcohol -OH (LOPLS,2015)" 1 1.008 1 atom 111L 5L OH "Diol -OH (LOPLS,2015)" 8 15.999 2 atom 112L 7L HO "Diol -OH (LOPLS,2015)" 1 1.008 1 atom 113L 5L OH "Triol -OH (LOPLS,2015)" 8 15.999 2 atom 114L 7L HO "Triol -OH (LOPLS,2015)" 1 1.008 1 atom 718L 46 HC "Aliphatic hydrogen diols and triols (LOPLS,2015)" 1 1.008 1 #atom 118L 46 HC "Aliphatic hydrogen monoalcohols (LOPLS,2015)" 1 1.008 1 # <--NOT NEEDED # Note: 118L is not needed. 118L is equivalent to "118" from the original "oplsaa2008.lt" file.) atom 169L 47L CM "Chloroalkene Cl-CH= (LOPLS,2012)" 6 12.011 3 atom 266L 47L CM "Uracil & Thymine C5 (LOPLS,2012)" 6 12.011 3 atom 267L 47L CM "Uracil & Thymine C6 (LOPLS,2012)" 6 12.011 3 atom 280L 47L CM "Cytosine C5 (LOPLS,2012)" 6 12.011 3 atom 281L 47L CM "Cytosine C6 (LOPLS,2012)" 6 12.011 3 atom 324L 47L CM "CytosineH+ C5 (LOPLS,2012)" 6 12.011 3 atom 325L 47L CM "CytosineH+ C6 (LOPLS,2012)" 6 12.011 3 atom 340L 47L CM "Trifluorothymine CF3- (LOPLS,2012)" 6 12.011 4 atom 342L 47L CM "Chloroalkene Cl2-C= (LOPLS,2012)" 6 12.011 3 # Esters: atom 406L 3L C_2 "Ester -COOR carbonyl carbon (LOPLS,2015)" 6 12.011 3 atom 407L 4L O_2 "Ester C=O carbonyl oxygen (LOPLS,2015)" 8 15.999 1 atom 408L 20L OS "Ester COR alkoxy oxygen (LOPLS,2015)" 8 15.999 2 atom 718LL 46 HC "α-methoxy hydrogen (LOPLS,2015)" 1 1.008 1 atom 458L 47L CM "Vinyl Ether =CH-OR (LOPLS,2012)" 6 12.011 3 atom 459L 47L CM "Vinyl Ether =CR-OR (LOPLS,2012)" 6 12.011 3 atom 649L 47L CM "Cl..CH3..Cl- Sn2 TS (LOPLS,2012)" 6 12.011 5 atom 900L 47L CM "Allene/Ketene H2C=C=X (LOPLS,2012)" 6 12.011 3 atom 901L 47L CM "Allene/Ketene HRC=C=X (LOPLS,2012)" 6 12.011 3 atom 902L 47L CM "Allene/Ketene R2C=C=X (LOPLS,2012)" 6 12.011 3 ###################### vdw 80L 3.5000 0.0660 vdw 81L 3.5000 0.0660 #vdw 81LL 3.5000 0.0660 # <--NOT NEEDED vdw 85LCH3 2.5000 0.0300 vdw 85LCH2 2.5000 0.026290630975 vdw 87L 3.5500 0.0760 vdw 89L 2.4200 0.0300 vdw 86L 3.5500 0.0760 vdw 88L 3.5500 0.0760 vdw 96L 3.1200 0.1700 vdw 97L 0.0000 0.0000 vdw 111L 3.0700 0.1700 vdw 112L 0.0000 0.0000 vdw 113L 3.0700 0.1700 vdw 114L 0.0000 0.0000 #vdw 118L 2.5000 0.0300 # <--NOT NEEDED vdw 169L 3.5500 0.0760 vdw 266L 3.5000 0.0800 vdw 267L 3.5000 0.0800 vdw 280L 3.5000 0.0800 vdw 281L 3.5000 0.0800 vdw 324L 3.5000 0.0800 vdw 325L 3.5000 0.0800 vdw 340L 3.5000 0.0800 vdw 342L 3.5500 0.0760 vdw 406L 3.1875 0.1050 vdw 407L 3.1080 0.1680 vdw 408L 2.5500 0.1700 vdw 458L 3.5500 0.0760 vdw 459L 3.5500 0.0760 vdw 649L 3.5500 0.0760 vdw 718L 2.4200 0.0150 vdw 718LL 2.4200 0.0150 vdw 900L 3.3000 0.0860 vdw 901L 3.3000 0.0860 vdw 902L 3.3000 0.0860 ###################### # New torsion angle parameters taken from table 2 of # Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8, 1459 torsion 13L 13L 13L 13L 0.6446926386 0 1 -0.2143420172 180 2 0.1782194073 0 3 0 180 4 # offset V0=-0.0731209369 torsion 0 47L 47L 0 0.0 0 1 12.2502629063 180 2 0.0 0 3 0 180 4 # offset V0=0.0 torsion 47L 47L 13L 13L -0.8050121893 0 1 0.3218905354 180 2 -0.1032768881 0 3 0 180 4 # offset V0=-0.3574832696 torsion 13L 13L 13L 47L 0.4821902486 0 1 0.1343683078 180 2 0.1777461759 0 3 0 180 4 # offset V0=0.4405726577 # New torsion angle parameters taken from Table 2 of # Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 torsion 46 13 5L 7L 0.00962596 0 1 -0.0145554 180 2 0.381091 0 3 0 180 4 # offset V0=0.00133126 torsion 46 13 13 5L 0.0143774 0 1 0.033021 180 2 0.26687 0 3 0 180 4 # offset V0=-0.0291993 torsion 13 13 5L 7L -0.675785 0 1 -0.0160421 180 2 0.373199 0 3 0 180 4 # offset V0=-0.0225884 torsion 13 13 13 5L 1.31261 0 1 -0.266307 180 2 0.637867 0 3 0 180 4 # offset V0=0.00224187 torsion 5L 13 13 5L 2.69106 0 1 -0.849706 180 2 0.725731 0 3 0 180 4 # offset V0=-0.3326 torsion 13 3L 20L 13 3.11923 0 1 5.73771 180 2 0.0 0 3 0 180 4 # offset V0=0.493475 torsion 13 20L 3L 4L 0.0 0 1 5.73772 180 2 0.0 0 3 0 180 4 # offset V0=-0.28142 torsion 46 13 3L 20L -0.00742471 0 1 0.00217734 180 2 0.111803 0 3 0 180 4 # offset V0=-0.012512 torsion 3L 20L 13 13 -1.7354 0 1 -1.24844 180 2 0.623897 0 3 0 180 4 # offset V0=0.11706 torsion 46 13 13 20L 0.0113337 0 1 0.0236209 180 2 0.429747 0 3 0 180 4 # offset V0=-0.0255306 torsion 13 13 3L 20L 0.884988 0 1 -0.626905 180 2 -0.493344 0 3 0 180 4 # offset V0=-0.0195172 torsion 13 13 3L 4L -0.276019 0 1 1.23685 180 2 -0.670745 0 3 0 180 4 # offset V0=-0.0322467 torsion 3L 13 13 46 -0.0021152 0 1 0.0173542 180 2 -0.295208 0 3 0 180 4 # offset V0=-0.0433963 torsion 3L 13 13 13 -2.30738 0 1 -0.627326 180 2 0.621951 0 3 0 180 4 # offset V0=0.0323566 torsion 13 13 13 20L 2.25871 0 1 -1.02408 180 2 1.0071 0 3 0 180 4 # offset V0=0.0297084 torsion 20L 13 13 20L 4.66787 0 1 -2.62698 180 2 1.3248 0 3 0 180 4 # offset V0=-1.48385 torsion 5L 13 13 20L 5.03208 0 1 -2.37742 180 2 1.23809 0 3 0 180 4 # offset V0=0.223141 charge 80L -0.222 charge 81L -0.148 #charge 81LL 0.19 # <--NOT NEEDED charge 85LCH3 0.074 charge 85LCH2 0.074 charge 87L -0.160 charge 89L 0.160 charge 86L 0.0000 charge 88L -0.2300 charge 96L -0.683 charge 97L 0.418 charge 111L -0.7 charge 112L 0.435 charge 113L -0.73 charge 114L 0.465 #charge 118L 0.06 # <--NOT NEEDED charge 169L 0.0050 charge 266L -0.0700 charge 267L 0.0800 charge 280L -0.0600 charge 281L 0.1000 charge 324L -0.0600 charge 325L 0.1000 charge 340L 0.1800 charge 342L 0.1200 charge 406L 0.75 charge 407L -0.55 charge 408L -0.45 charge 458L -0.0300 charge 459L 0.0850 charge 649L -0.3440 charge 718L 0.06 charge 718LL 0.03 charge 900L -0.2500 charge 901L -0.1000 charge 902L 0.0500 moltemplate-2.22.4/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py000077500000000000000000001062521505070741300324570ustar00rootroot00000000000000#! /usr/bin/env python3 # Author: Jason Lambert, Andrew Jewett (jewett.aij at g mail) # (some additional corrections by Miguel Gonzalez, Yue Chun Chiu and others) # License: MIT License (See LICENSE.md) # Copyright (c) 2014 """ This standalone python script can be used to convert the force-fields distributed with TINKER (".prm" files) into moltemplate (".lt") format. This script has only been tested with the OPLSAA force field (oplsaa.prm). The full list of force-field files distributed with TINKER is available at: http://dasher.wustl.edu/tinker/distribution/params Other TINKER compatible force fields may not work. (One reason for this is that some force fields require features, such as point-dipole polarizability, which, to my knowledge, have not yet been implemented in LAMMPS as of 2017-2-01.) """ __author__ = 'Jason Lambert and Andrew Jewett' __version__ = '0.4.0' __date__ = '2020-10-10' import sys import os from operator import itemgetter g_program_name = __file__.split('/')[-1] doc_msg = \ "Typical Usage:\n\n" + \ " " + g_program_name + " -name OPLS < oplsaa.prm > oplsaa2008.lt\n\n" + \ " where \"oplsaa.prm\" is a force-field file downloaded from the TINKER website,\n" + \ " \"oplsaa2008.lt\" is the corresponding file converted into moltemplate (.lt) format.\n" + \ " and \"OPLS\" is the name that future moltemplate users will use to refer to\n" + \ " this force-field (optional).\n" + \ "Optional Arguments\n" + \ " -name FORCEFIELDNAME # Give the force-field a name (recommended)\n" + \ " -file FILE_NAME # Read force field parameters from a file\n" + \ " -url URL # Read force field parameters from a file online\n" + \ " -atoms \"QUOTED LIST\" # Restrict output to a subset of atom types\n" + \ " -hybrid # Optional LAMMPS \"hybrid\" style compatibility\n" + \ " -zeropad N # Optional zero-padding for bonded interactions\n" def SplitQuotedString(string, quotes='\'\"', delimiters=' \t\r\f\n', escape='\\', comment_char='#'): tokens = [] token = '' reading_token = True escaped_state = False quote_state = None for c in string: if (c in comment_char) and (not escaped_state) and (quote_state == None): tokens.append(token) return tokens elif (c in delimiters) and (not escaped_state) and (quote_state == None): if reading_token: tokens.append(token) token = '' reading_token = False elif c in escape: if escaped_state: token += c reading_token = True escaped_state = False else: escaped_state = True # and leave c (the '\' character) out of token elif (c in quotes) and (not escaped_state): if (quote_state != None): if (c == quote_state): quote_state = None else: quote_state = c token += c reading_token = True else: if (c == 'n') and (escaped_state == True): c = '\n' elif (c == 't') and (escaped_state == True): c = '\t' elif (c == 'r') and (escaped_state == True): c = '\r' elif (c == 'f') and (escaped_state == True): c = '\f' token += c reading_token = True escaped_state = False if len(string) > 0: tokens.append(token) return tokens def RemoveOuterQuotes(text, quotes='\"\''): if ((len(text) >= 2) and (text[0] in quotes) and (text[-1] == text[0])): return text[1:-1] else: return text def main(): sys.stderr.write(g_program_name + ", version " + __version__ + ", " + __date__ + "\n") if sys.version < '2.6': raise Exception('Error: Using python ' + sys.version + '\n' + ' Alas, your version of python is too old.\n' ' You must upgrade to a newer version of python (2.6 or later).') if sys.version < '2.7': from ordereddict import OrderedDict else: from collections import OrderedDict if sys.version > '3': import io else: import cStringIO # defaults: ffname = "TINKER_FORCE_FIELD" type_subset = set([]) filename_in = "" file_in = sys.stdin pair_style_name = "lj/cut/coul/long" pair_style_link = "https://docs.lammps.org/pair_lj_cut_coul.html" bond_style_name = "harmonic" bond_style_link = "https://docs.lammps.org/bond_harmonic.html" angle_style_name = "harmonic" angle_style_link = "https://docs.lammps.org/angle_harmonic.html" dihedral_style_name = "fourier" dihedral_style_link = "https://docs.lammps.org/dihedral_fourier.html" improper_style_name = "harmonic" improper_style_link = "https://docs.lammps.org/improper_harmonic.html" #improper_style_name = "cvff" #improper_style_link = "https://docs.lammps.org/improper_cvff.html" special_bonds_command = "special_bonds lj/coul 0.0 0.0 0.5" mixing_style = "geometric" use_hybrid = False contains_united_atoms = False zeropad_ffid = 1 argv = [arg for arg in sys.argv] i = 1 while i < len(argv): #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') if argv[i] == '-atoms': if i + 1 >= len(argv): raise Exception('Error: the \"' + argv[i] + '\" argument should be followed by a quoted string\n' ' which contains a space-delimited list of of a subset of atom types\n' ' you want to use from the original force-field.\n' ' Make sure you enclose the entire list in quotes.\n') type_subset = set(argv[i + 1].strip('\"\'').strip().split()) del argv[i:i + 2] elif argv[i] == '-name': if i + 1 >= len(argv): raise Exception( 'Error: ' + argv[i] + ' flag should be followed by the name of the force-field\n') ffname = argv[i + 1] del argv[i:i + 2] elif argv[i] in ('-file', '-in-file'): if i + 1 >= len(argv): raise Exception( 'Error: ' + argv[i] + ' flag should be followed by the name of a force-field file\n') filename_in = argv[i + 1] try: file_in = open(filename_in, 'r') except IOError: sys.stderr.write('Error: Unable to open file\n' ' \"' + filename_in + '\"\n' ' for reading.\n') sys.exit(1) del argv[i:i + 2] elif argv[i] == '-dihedral-style': if i + 1 >= len(argv): raise Exception( 'Error: ' + argv[i] + ' flag should be followed by either \"opls\" or \"fourier\"\n') dihedral_style_name = argv[i + 1] if dihedral_style_name == "fourier": dihedral_style_link = "https://docs.lammps.org/dihedral_fourier.html" if dihedral_style_name == "opls": dihedral_style_link = "https://docs.lammps.org/dihedral_opls.html" else: raise Exception( 'Error: ' + argv[i] + ' ' + dihedral_style_name + ' not supported.\n') del argv[i:i + 2] elif argv[i] in ('-url', '-in-url'): import urllib.request import urllib.error import io if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed by a URL pointing to\n' ' a TINKER file containing force-field information.\n') url = argv[i + 1] try: resource = urllib.request.urlopen(url) text_in = resource.read().decode('utf-8') file_in = io.StringIO(text_in) except urllib.error.URLError as e: sys.stdout.write("Error: Unable to open link:\n" + url + "\n") sys.exit(1) del argv[i:i + 2] elif argv[i] == '-hybrid': use_hybrid = True del argv[i:i + 1] elif argv[i] == '-no-hybrid': use_hybrid = False del argv[i:i + 1] elif (argv[i] == '-zeropad' or argv[i] == '-zero-pad'): if (i + 1 >= len(argv)) or (argv[i+1][1:] == '-'): raise Exception( 'Error: ' + argv[i] + ' flag should be followed by a positive integer\n') zeropad_ffid = int(argv[i+1]) del argv[i:i + 2] elif argv[i] in ('-help', '--help', '-?', '--?'): sys.stderr.write(doc_msg) sys.exit(0) del argv[i:i + 1] else: i += 1 if len(argv) != 1: raise Exception('Error: Unrecongized arguments: ' + ' '.join(argv[1:]) + '\n\n' + doc_msg) #sys.stderr.write("Reading parameter file...\n") lines = file_in.readlines() atom2charge = OrderedDict() # lookup charge from atom type atom2mass = OrderedDict() # lookup mass from atom type atom2vdw_e = OrderedDict() # lookup Lennard-Jones "epsilon" parameter atom2vdw_s = OrderedDict() # lookup Lennard-Jones "sigma" parameter atom2descr = OrderedDict() atom2ffid = OrderedDict() # lookup force-field-ID from atom type # force-field-ID is an id number/string used to assign # bonds, angles, dihedrals, and impropers. bonds_by_type = OrderedDict() # lookup bond parameters by force-field-ID angles_by_type = OrderedDict() # lookup angle parameters by force-field-ID dihedrals_by_type = OrderedDict() # lookup dihedral parameters by force-field-ID impropers_by_type = OrderedDict() # lookup improper parameters by force-field-ID lines_ureybrad = [] lines_biotype = [] for iline in range(0, len(lines)): line = lines[iline] tokens = SplitQuotedString(line.strip(), comment_char='#') if (len(tokens) > 1) and (tokens[0] == 'atom'): tokens = list(map(RemoveOuterQuotes, SplitQuotedString(line.strip(), comment_char=''))) if (len(tokens) > 6): if ((len(type_subset) == 0) or (tokens[1] in type_subset)): atom2ffid[tokens[1]] = tokens[2] #atom2mass[tokens[1]] = float(tokens[6]) # Some atoms in oplsaa.prm have zero mass. Unfortunately this # causes LAMMPS to crash, even if these atoms are never used, # so I give the mass a non-zero value instead. atom2mass[tokens[1]] = max(float(tokens[6]), 1e-30) atom2descr[tokens[1]] = tokens[4] if tokens[4].find('(UA)') != -1: contains_united_atoms = True else: raise Exception('Error: Invalid atom line:\n' + line) elif (len(tokens) > 2) and (tokens[0] == 'charge'): if ((len(type_subset) == 0) or (tokens[1] in type_subset)): atom2charge[tokens[1]] = float(tokens[2]) elif (len(tokens) > 3) and (tokens[0] == 'vdw'): if ((len(type_subset) == 0) or (tokens[1] in type_subset)): atom2vdw_e[tokens[1]] = float(tokens[3]) # "epsilon" atom2vdw_s[tokens[1]] = float(tokens[2]) # "sigma" elif (len(tokens) > 4) and (tokens[0] == 'bond'): k = float(tokens[3]) r0 = float(tokens[4]) bonds_by_type[tokens[1].rjust(zeropad_ffid,'0'), tokens[2].rjust(zeropad_ffid,'0')] = (k, r0) elif (len(tokens) > 5) and (tokens[0] == 'angle'): k = float(tokens[4]) angle0 = float(tokens[5]) angles_by_type[tokens[1].rjust(zeropad_ffid,'0'), tokens[2].rjust(zeropad_ffid,'0'), tokens[3].rjust(zeropad_ffid,'0')] = (k, angle0) elif (len(tokens) > 11) and (tokens[0] == 'torsion'): if dihedral_style_name == 'fourier': # https://docs.lammps.org/dihedral_fourier.html m = (len(tokens) - 5) / 3 K = [0.0 for i in range(0, m)] n = [0.0 for i in range(0, m)] d = [0.0 for i in range(0, m)] for i in range(0, m): K[i] = float(tokens[5 + 3 * i]) d[i] = float(tokens[5 + 3 * i + 1]) n[i] = float(tokens[5 + 3 * i + 2]) dihedrals_by_type[tokens[1].rjust(zeropad_ffid,'0'), tokens[2].rjust(zeropad_ffid,'0'), tokens[3].rjust(zeropad_ffid,'0'), tokens[4].rjust(zeropad_ffid,'0')] = (K, n, d) elif dihedral_style_name == 'opls': # https://docs.lammps.org/dihedral_opls.html K1 = float(tokens[5]) K2 = float(tokens[8]) K3 = float(tokens[11]) K4 = 0.0 if len(tokens) > 14: K4 = float(tokens[14]) if ((float(tokens[6]) != 0.0) or (float(tokens[7]) != 1.0) or (float(tokens[9]) not in (180.0, -180.0)) or (float(tokens[10]) != 2.0) or (float(tokens[12]) != 0.0) or (float(tokens[13]) != 3.0) or ((K4 != 0.0) and ((len(tokens) <= 16) or (float(tokens[15]) not in (180.0, -180.0)) or (float(tokens[16]) != 4.0)))): raise Exception("Error: This parameter file is incompatible with -dihedral-style \"" + dihedral_style_name + "\"\n" + " (See line number " + str(iline + 1) + " of parameter file.)\n") dihedrals_by_type[tokens[1].rjust(zeropad_ffid,'0'), tokens[2].rjust(zeropad_ffid,'0'), tokens[3].rjust(zeropad_ffid,'0'), tokens[4].rjust(zeropad_ffid,'0')] = (K1, K2, K3, K4) else: assert(False) elif (len(tokens) > 7) and (tokens[0] == 'imptors'): k = float(tokens[5]) angle0 = float(tokens[6]) multiplicity = float(tokens[7]) impropers_by_type[tokens[1].rjust(zeropad_ffid,'0'), tokens[2].rjust(zeropad_ffid,'0'), tokens[3].rjust(zeropad_ffid,'0'), tokens[4].rjust(zeropad_ffid,'0')] = (k / multiplicity, angle0) elif ((len(tokens) > 0) and (tokens[0] == 'biotype')): # I'm not sure what to do with these, so I'll store them for now and # append them as comments to the .lt file generated by the program. lines_biotype.append(line.rstrip()) elif ((len(tokens) > 0) and (tokens[0] == 'ureybrad')): # I'm not sure what to do with these, so I'll store them for now and # append them as comments to the .lt file generated by the program. lines_ureybrad.append(line.rstrip()) elif ((len(tokens) > 1) and (tokens[0] == 'radiusrule')): if tokens[1] == 'GEOMETRIC': mixing_style = 'geometric' elif tokens[1] == 'ARITHMETIC': mixing_style = 'arithmetic' else: raise Exception("Error: Unrecognized mixing style: " + tokens[1] + ", found here:\n" + line) elif ((len(tokens) > 1) and (tokens[0] == 'epsilonrule')): if tokens[1] != 'GEOMETRIC': raise Exception("Error: As of 2016-9-21, LAMMPS only supports GEOMETRIC mixing of energies\n" + " This force field simply cannot be used with LAMMPS in a general way.\n" + " One way around this is to manually change the \"epsilonrule\" back to\n" + " GEOMETRIC, and limit the number of atom types considered by this\n" + " program by using the -atoms \"LIST OF ATOMS\" argument,\n" + " to only include the atoms you care about, and then explicitly\n" + " define pair_coeffs for all possible pairs of these atom types.\n" + " If this is a popular force-field, then lobby the LAMMPS developers\n" + " to consider alternate mixing rules.\n\n" + "The offending line from the file is line number " + str(iline) + ":\n" + line + "\n") # Zero-pad the atom2ffid values so that they have the same number # of digits. This is usually not necessary, but it can be helpful # to remove uncertainty about the meaning of '4*' which could # pattern match with '4', '4L', '47', '47L'... If you replace '4' # with '04', '04*' becomes distinguishable from '47*'. # This can be useful if you want to augment the force field later, # (for example, adding additional atoms to the LOPLSAA variant of OPLSAA) for k in atom2ffid.keys(): atom2ffid[k] = atom2ffid[k].rjust(zeropad_ffid, '0') # Horrible hack: for LOPLSAA, uncomment the next 3 lines: #ki = atom2ffid[k].find('L') #if ki!=-1: # atom2ffid[k] = atom2ffid[k].rjust(zeropad_ffid + len(atom2ffid[k]) - ki, '0') #sys.stderr.write(" done.\n") #sys.stderr.write("Converting to moltemplate format...\n") system_is_charged = False for atom_type in atom2charge: if atom2charge[atom_type] != 0.0: system_is_charged = True if system_is_charged: pair_style_name = "lj/cut/coul/long" pair_style_params = "11.0 11.0" kspace_style = " kspace_style pppm 0.0001\n" pair_style_link = "https://docs.lammps.org/pair_lj_cut_coul.html" else: pair_style_name = "lj/cut" pair_style_params = "11.0" kspace_style = "" pair_style_link = "https://docs.lammps.org/pair_lj_cut_coul.html" pair_style_command = " pair_style " + ("hybrid " if use_hybrid else "") + \ pair_style_name + " " + pair_style_params + "\n" sys.stdout.write("# This file was generated automatically using:\n") sys.stdout.write("# " + g_program_name + " " + " ".join(sys.argv[1:]) + "\n") if contains_united_atoms: sys.stdout.write("#\n" "# WARNING: Many of these atoms are probably UNITED-ATOM (UA) atoms.\n" "# The hydrogen atoms have been absorbed into the heavy atoms, and the\n" "# force-field modified accordingly. Do not mix with ordinary atoms.\n") sys.stdout.write("#\n" "# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED:\n") sys.stdout.write("# " + special_bonds_command + "\n") sys.stdout.write( "# (See https://docs.lammps.org/special_bonds.html for details)\n") if len(lines_ureybrad) > 0: sys.stdout.write("#\n" "# WARNING: All Urey-Bradley interactions have been IGNORED including:\n") sys.stdout.write("# ffid1 ffid2 ffid3 K r0\n# ") sys.stdout.write("\n# ".join(lines_ureybrad)) sys.stdout.write("\n\n") sys.stdout.write("\n\n") sys.stdout.write(ffname + " {\n\n") sys.stdout.write(" # Below we will use lammps \"set\" command to assign atom charges\n" " # by atom type. https://docs.lammps.org/set.html\n\n") sys.stdout.write(" write_once(\"In Charges\") {\n") for atype in atom2mass: assert(atype in atom2descr) sys.stdout.write(" set type @atom:" + atype + " charge " + str(atom2charge[atype]) + " # \"" + atom2descr[atype] + "\"\n") sys.stdout.write(" } #(end of atom partial charges)\n\n\n") sys.stdout.write(" write_once(\"Data Masses\") {\n") for atype in atom2mass: sys.stdout.write(" @atom:" + atype + " " + str(atom2mass[atype])+ " # " + atype + "\n") sys.stdout.write(" } #(end of atom masses)\n\n\n") sys.stdout.write(" # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------\n" " # Each type of atom has a separate ID used for looking up bond parameters\n" " # and a separate ID for looking up 3-body angle interaction parameters\n" " # and a separate ID for looking up 4-body dihedral interaction parameters\n" " # and a separate ID for looking up 4-body improper interaction parameters\n" #" # (This is because there are several different types of sp3 carbon atoms\n" #" # which have the same torsional properties when within an alkane molecule,\n" #" # for example. If they share the same dihedral-ID, then this frees us\n" #" # from being forced define separate dihedral interaction parameters\n" #" # for all of them.)\n" " # The complete @atom type name includes ALL of these ID numbers. There's\n" " # no need to force the end-user to type the complete name of each atom.\n" " # The \"replace\" command used below informs moltemplate that the short\n" " # @atom names we have been using above are equivalent to the complete\n" " # @atom names used below:\n\n") for atype in atom2ffid: ffid = atype + "_ffid" + atom2ffid[atype] sys.stdout.write(" replace{ @atom:" + atype + " @atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " }\n") sys.stdout.write("\n\n\n\n") sys.stdout.write(" # --------------- Non-Bonded interactions: ---------------------\n" " # " + pair_style_link + "\n" " # Syntax:\n" " # pair_coeff AtomType1 AtomType2 " + ("PairStyleName " if use_hybrid else "") + "parameters...\n\n") sys.stdout.write(" write_once(\"In Settings\") {\n") for atype in atom2vdw_e: assert(atype in atom2vdw_s) if not (atype in atom2ffid): continue sys.stdout.write(" pair_coeff " + "@atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[ atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " " "@atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " " + (pair_style_name if use_hybrid else "") + " " + str(atom2vdw_e[atype]) + " " + str(atom2vdw_s[atype]) + "\n") sys.stdout.write(" } #(end of pair_coeffs)\n\n\n\n") sys.stdout.write(" # ------- Bonded Interactions: -------\n" " # " + bond_style_link + "\n" " # Syntax: \n" " # bond_coeff BondTypeName " + ("BondStyleName " if use_hybrid else "") + "parameters...\n\n") sys.stdout.write(" write_once(\"In Settings\") {\n") for btype in bonds_by_type: ffid1 = btype[0] if btype[0] != ("0"*zeropad_ffid) else "X" ffid2 = btype[1] if btype[1] != ("0"*zeropad_ffid) else "X" (k, r0) = bonds_by_type[btype] sys.stdout.write(" bond_coeff @bond:" + ffid1 + "_" + ffid2 + " " + (bond_style_name if use_hybrid else "") + " " + str(k) + " " + str(r0) + "\n") sys.stdout.write(" } #(end of bond_coeffs)\n\n") sys.stdout.write(" # Rules for assigning bond types by atom type:\n" " # BondTypeName AtomType1 AtomType2\n" " # (* = wildcard)\n\n") sys.stdout.write(" write_once(\"Data Bonds By Type\") {\n") for btype in bonds_by_type: ffid1 = btype[0] if btype[0] != ("0"*zeropad_ffid) else "X" ffid2 = btype[1] if btype[1] != ("0"*zeropad_ffid) else "X" sys.stdout.write(" @bond:" + ffid1 + "_" + ffid2) ffid1 = "@atom:*_b" + btype[0] + \ "*_a*_d*_i*" if btype[0] != ("0"*zeropad_ffid) else "@atom:*" ffid2 = "@atom:*_b" + btype[1] + \ "*_a*_d*_i*" if btype[1] != ("0"*zeropad_ffid) else "@atom:*" sys.stdout.write(" " + ffid1 + " " + ffid2 + "\n") sys.stdout.write(" } #(end of bonds by type)\n\n\n\n\n") sys.stdout.write(" # ------- Angle Interactions: -------\n" " # " + angle_style_link + "\n" " # Syntax: \n" " # angle_coeff AngleTypeName "+ ("AngleStyleName " if use_hybrid else "") + "parameters...\n\n") sys.stdout.write(" write_once(\"In Settings\") {\n") for atype in angles_by_type: ffid1 = atype[0] if atype[0] != ("0"*zeropad_ffid) else "X" ffid2 = atype[1] if atype[1] != ("0"*zeropad_ffid) else "X" ffid3 = atype[2] if atype[2] != ("0"*zeropad_ffid) else "X" (k, angle0) = angles_by_type[atype] sys.stdout.write(" angle_coeff @angle:" + ffid1 + "_" + ffid2 + "_" + ffid3 + " " + (angle_style_name if use_hybrid else "") + " " + str(k) + " " + str(angle0) + "\n") sys.stdout.write(" } #(end of angle_coeffs)\n\n") sys.stdout.write(" # Rules for creating angle interactions according to atom type:\n" " # AngleTypeName AtomType1 AtomType2 AtomType3\n" " # (* = wildcard)\n\n") sys.stdout.write(" write_once(\"Data Angles By Type\") {\n") for atype in angles_by_type: ffid1 = atype[0] if atype[0] != ("0"*zeropad_ffid) else "X" ffid2 = atype[1] if atype[1] != ("0"*zeropad_ffid) else "X" ffid3 = atype[2] if atype[2] != ("0"*zeropad_ffid) else "X" sys.stdout.write(" @angle:" + ffid1 + "_" + ffid2 + "_" + ffid3) ffid1 = "@atom:*_b*_a" + atype[0] + \ "*_d*_i*" if atype[0] != ("0"*zeropad_ffid) else "@atom:*" ffid2 = "@atom:*_b*_a" + atype[1] + \ "*_d*_i*" if atype[1] != ("0"*zeropad_ffid) else "@atom:*" ffid3 = "@atom:*_b*_a" + atype[2] + \ "*_d*_i*" if atype[2] != ("0"*zeropad_ffid) else "@atom:*" sys.stdout.write(" " + ffid1 + " " + ffid2 + " " + ffid3 + "\n") sys.stdout.write(" } #(end of angles by type)\n\n\n\n\n") sys.stdout.write(" # ----------- Dihedral Interactions: ------------\n" " # " + dihedral_style_link + "\n" " # Syntax:\n" " # dihedral_coeff DihedralTypeName " + ("DihedralStyleName " if use_hybrid else "") + "parameters...\n\n") sys.stdout.write(" write_once(\"In Settings\") {\n") for dtype in dihedrals_by_type: ffid1 = dtype[0] if dtype[0] != ("0"*zeropad_ffid) else "X" ffid2 = dtype[1] if dtype[1] != ("0"*zeropad_ffid) else "X" ffid3 = dtype[2] if dtype[2] != ("0"*zeropad_ffid) else "X" ffid4 = dtype[3] if dtype[3] != ("0"*zeropad_ffid) else "X" sys.stdout.write(" dihedral_coeff @dihedral:" + ffid1 + "_" + ffid2 + "_" + ffid3 + "_" + ffid4 + " " + (dihedral_style_name if use_hybrid else "") + " ") if dihedral_style_name == 'fourier': # https://docs.lammps.org/dihedral_fourier.html (K, n, d) = dihedrals_by_type[dtype] m = len(K) assert((m == len(n)) and (m == len(d))) sys.stdout.write(str(m)) for i in range(0, m): sys.stdout.write(" " + str(K[i]) + " " + str(n[i]) + " " + str(d[i])) sys.stdout.write("\n") elif dihedral_style_name == 'opls': # https://docs.lammps.org/dihedral_opls.html (K1, K2, K3, K4) = dihedrals_by_type[dtype] sys.stdout.write(str(K1) + " " + str(K2) + " " + str(K3) + " " + str(K4) + "\n") else: assert(False) sys.stdout.write(" } #(end of dihedral_coeffs)\n\n") sys.stdout.write(" # Rules for creating dihedral interactions according to atom type:\n" " # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4\n" " # (* = wildcard)\n\n") sys.stdout.write(" write_once(\"Data Dihedrals By Type\") {\n") for dtype in dihedrals_by_type: ffid1 = dtype[0] if dtype[0] != ("0"*zeropad_ffid) else "X" ffid2 = dtype[1] if dtype[1] != ("0"*zeropad_ffid) else "X" ffid3 = dtype[2] if dtype[2] != ("0"*zeropad_ffid) else "X" ffid4 = dtype[3] if dtype[3] != ("0"*zeropad_ffid) else "X" sys.stdout.write(" @dihedral:" + ffid1 + "_" + ffid2 + "_" + ffid3 + "_" + ffid4) ffid1 = "@atom:*_b*_a*_d" + dtype[0] + \ "*_i*" if dtype[0] != ("0"*zeropad_ffid) else "@atom:*" ffid2 = "@atom:*_b*_a*_d" + dtype[1] + \ "*_i*" if dtype[1] != ("0"*zeropad_ffid) else "@atom:*" ffid3 = "@atom:*_b*_a*_d" + dtype[2] + \ "*_i*" if dtype[2] != ("0"*zeropad_ffid) else "@atom:*" ffid4 = "@atom:*_b*_a*_d" + dtype[3] + \ "*_i*" if dtype[3] != ("0"*zeropad_ffid) else "@atom:*" sys.stdout.write(" " + ffid1 + " " + ffid2 + " " + ffid3 + " " + ffid4 + "\n") sys.stdout.write(" } #(end of dihedrals by type)\n\n\n\n\n") sys.stdout.write(" # ---------- Improper Interactions: ----------\n" " # " + improper_style_link + "\n" " # Syntax:\n" " # improper_coeff ImproperTypeName " + ("ImproperStyleName " if use_hybrid else "") + "parameters\n\n") sys.stdout.write(" write_once(\"In Settings\") {\n") for itype in impropers_by_type: ffid1 = itype[0] if itype[0] != ("0"*zeropad_ffid) else "X" ffid2 = itype[1] if itype[1] != ("0"*zeropad_ffid) else "X" ffid3 = itype[2] if itype[2] != ("0"*zeropad_ffid) else "X" ffid4 = itype[3] if itype[3] != ("0"*zeropad_ffid) else "X" (k, angle0) = impropers_by_type[itype] sys.stdout.write(" improper_coeff @improper:" + ffid1 + "_" + ffid2 + "_" + ffid3 + "_" + ffid4 + " " + (improper_style_name if use_hybrid else "") + " " + str(k) + " " + str(angle0) + "\n") sys.stdout.write(" } #(end of improper_coeffs)\n\n") sys.stdout.write(" # Rules for creating improper interactions according to atom type:\n" " # ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4\n" " # (* = wildcard)\n") sys.stdout.write(" write_once(\"Data Impropers By Type (opls_imp.py)\") {\n") for itype in impropers_by_type: ffid1 = itype[0] if itype[0] != ("0"*zeropad_ffid) else "X" ffid2 = itype[1] if itype[1] != ("0"*zeropad_ffid) else "X" ffid3 = itype[2] if itype[2] != ("0"*zeropad_ffid) else "X" ffid4 = itype[3] if itype[3] != ("0"*zeropad_ffid) else "X" sys.stdout.write(" @improper:" + ffid1 + "_" + ffid2 + "_" + ffid3 + "_" + ffid4) ffid1 = "@atom:*_b*_a*_d*_i" + itype[0]+"*" if itype[0] != ("0"*zeropad_ffid) else "@atom:*" ffid2 = "@atom:*_b*_a*_d*_i" + itype[1]+"*" if itype[1] != ("0"*zeropad_ffid) else "@atom:*" ffid3 = "@atom:*_b*_a*_d*_i" + itype[2]+"*" if itype[2] != ("0"*zeropad_ffid) else "@atom:*" ffid4 = "@atom:*_b*_a*_d*_i" + itype[3]+"*" if itype[3] != ("0"*zeropad_ffid) else "@atom:*" sys.stdout.write(" " + ffid1 + " " + ffid2 + " " + ffid3 + " " + ffid4 + "\n") sys.stdout.write(" } #(end of impropers by type)\n\n\n\n\n") sys.stdout.write(" # -------- (descriptive comment) --------\n") sys.stdout.write(" # ---- biologically relevant atom types: ----\n # ") sys.stdout.write("\n # ".join(lines_biotype)) sys.stdout.write("\n # ---------- (end of comment) ----------\n") sys.stdout.write("\n\n\n\n") sys.stdout.write(" # LAMMPS supports many different kinds of bonded and non-bonded\n" " # interactions which can be selected at run time. Eventually\n" " # we must inform LAMMPS which of them we will need. We specify\n" " # this in the \"In Init\" section: \n\n") sys.stdout.write(" write_once(\"In Init\") {\n") sys.stdout.write(" units real\n") sys.stdout.write(" atom_style full\n") sys.stdout.write(" bond_style " + ("hybrid " if use_hybrid else "") + bond_style_name + "\n") sys.stdout.write(" angle_style " + ("hybrid " if use_hybrid else "") + angle_style_name + "\n") sys.stdout.write(" dihedral_style " + ("hybrid " if use_hybrid else "") + dihedral_style_name + "\n") sys.stdout.write(" improper_style " + ("hybrid " if use_hybrid else "") + improper_style_name + "\n") sys.stdout.write(pair_style_command) sys.stdout.write(" pair_modify mix " + mixing_style + "\n") sys.stdout.write(" " + special_bonds_command + "\n") sys.stdout.write(kspace_style) sys.stdout.write(" } #end of init parameters\n\n") #sys.stdout.write(" # Note: We use \"hybrid\" styles in case the user later wishes to\n" # " # combine the molecules built using this force-field with other\n" # " # molecules that use other styles. (This is not necessarily\n" # " # a good idea, but LAMMPS and moltemplate both allow it.)\n" # " # For more information:\n" # " # https://docs.lammps.org/pair_hybrid.html\n" # " # https://docs.lammps.org/bond_hybrid.html\n" # " # https://docs.lammps.org/angle_hybrid.html\n" # " # https://docs.lammps.org/dihedral_hybrid.html\n" # " # https://docs.lammps.org/improper_hybrid.html\n\n\n") sys.stdout.write("} # " + ffname + "\n\n") #sys.stderr.write(" done.\n") if filename_in != "": file_in.close() if __name__ == '__main__': main() moltemplate-2.22.4/moltemplate/force_fields/cooke_deserno_lipid.lt000066400000000000000000000026231505070741300254410ustar00rootroot00000000000000# CDlipid is a lipid model from: # "Tunable generic model for fluid bilayer membranes" # Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 # (Author: David Stelter, BU) CDlipid { # 3-bead model of COOKE, KREMER, DESERNO write_once("In Init") { units lj atom_style full bond_style hybrid harmonic fene pair_style hybrid table linear 600 pair_modify shift yes special_bonds lj 0.0 1.0 1.0 neigh_modify every 1 delay 1 neighbor 0.3 bin } write_once("In Settings") { pair_coeff @atom:H @atom:H table tabulated_potential.dat HEAD_HEAD pair_coeff @atom:H @atom:T table tabulated_potential.dat HEAD_TAIL # (Note: The "HEAD_TAIL" table is the same as the "HEAD_HEAD" table.) pair_coeff @atom:T @atom:T table tabulated_potential.dat TAIL_TAIL_Wc_1.5 bond_coeff @bond:har harmonic 10.0 4.0 bond_coeff @bond:fene fene 30.0 1.5 0.0 0.0 } write("Data Atoms") { $atom:1 $mol:. @atom:H 0.0 0.00 0.00 2.20 $atom:2 $mol:. @atom:T 0.0 0.00 0.00 1.10 $atom:3 $mol:. @atom:T 0.0 0.00 0.00 0.00 } write("Data Bonds") { $bond:b1 @bond:fene $atom:1 $atom:2 $bond:b2 @bond:fene $atom:2 $atom:3 $bond:b3 @bond:har $atom:1 $atom:3 } write_once("Data Masses") { @atom:H 1.0 ## Head Bead @atom:T 1.0 ## Tail Bead } } # CDlipid moltemplate-2.22.4/moltemplate/force_fields/cooke_deserno_supporting_files/000077500000000000000000000000001505070741300273705ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/cooke_deserno_supporting_files/README000066400000000000000000000012261505070741300302510ustar00rootroot00000000000000---Cooke Deserno coarse-grained bilayer model--- This folder contains an lt file for a Cooke-type 3-bead lipid, as described in: "Tunable generic model for fluid bilayer membranes" Cooke IR, Kremer K, Deserno M, Physical Review E, 2005 Due to the form of the forcefield, this requires a 'tabulated potential' style in lammps. This is easily generated using the included python script. Usage as follows: gen_potential-cooke.py w_c where w_c is an optional parameter as described in the original paper (10.1103/PhysRevE.72.011506) with default value of 1.6 This creates the 'tabulated_potential' file which is needed by lammps during the simulation. --- moltemplate-2.22.4/moltemplate/force_fields/cooke_deserno_supporting_files/gen_potential-cooke.py000077500000000000000000000104341505070741300336750ustar00rootroot00000000000000#!/usr/bin/python import os,sys from fractions import Fraction from numpy import * ### PARAMETERS ### sigma = 1.00 epsilon = 1.00 b_hh = 0.95 * sigma b_ht = 0.95 * sigma b_tt = 1.00 * sigma r_init = 0.000001 r_max = sigma * 3. r_space = 0.01 ################## ### INPUTS ### if len(sys.argv) == 2: w_cut = float(sys.argv[1]) else: w_cut = 1.6 # 1.6 seems to be 'good' for vesicles, bilayers 1.4 ############## def WCA_energy(b, r): # Calculate WCA energy E_pot = 0 val1 = math.pow((b / r), 12) val2 = -math.pow((b / r), 6) E_pot = 4 * epsilon * (val1 + val2 + 0.25) return E_pot def WCA_forces(b, r): # Calculate WCA forces Force = 0 val1 = 24 * math.pow(b, 6) / math.pow(r, 7) val2 = -48 * math.pow(b, 12) / math.pow(r, 13) Force = -(val1 + val2) return Force def Tail_energy(b, r, r_cut): # Calculate extra Tail energy E_pot = 0 if (r < r_cut): E_pot = -1 * epsilon else: val1 = math.cos((math.pi * (r - r_cut)) / (2 * w_cut)) E_pot = -1 * epsilon * math.pow(val1, 2) return E_pot def Tail_forces(b, r, r_cut): Force = 0 if (r < r_cut): Force = 0; else: val1 = math.sin((math.pi * (r - r_cut)) / w_cut) Force = -math.pi * val1 / (2 * w_cut) return Force ############## ofile = open('tabulated_potential.dat', 'w') tot_potential_hh = zeros((int(r_max / r_space) + 1, 4)) tot_potential_ht = zeros((int(r_max / r_space) + 1, 4)) tot_potential_tt = zeros((int(r_max / r_space) + 1, 4)) # Setup up formatting & distances in all arrays for i in range(int(r_max / r_space)+1): tot_potential_hh[:,0][i] = i+1 tot_potential_ht[:,0][i] = i+1 tot_potential_tt[:,0][i] = i+1 for i in range(1, int(r_max / r_space)+1): tot_potential_hh[:,1][i] = tot_potential_hh[:,1][i-1] + r_space tot_potential_ht[:,1][i] = tot_potential_ht[:,1][i-1] + r_space tot_potential_tt[:,1][i] = tot_potential_tt[:,1][i-1] + r_space tot_potential_hh[:,1][0] = r_init tot_potential_ht[:,1][0] = r_init tot_potential_tt[:,1][0] = r_init ofile.write("# Tabulated potential for Cooke 3-bead lipid model, Wc = %f\n\n" % w_cut) num = len(tot_potential_hh[:,0]) ### Calcaulte first potential, H-H ofile.write("HEAD_HEAD\n") r_cut = 2**Fraction('1/6') * b_hh rmax = int(r_cut / r_space) ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) ofile.write("1 %f %f %f\n" % (tot_potential_hh[:,1][0], tot_potential_hh[:,2][0], tot_potential_hh[:,3][0])) for i in range(1, rmax+1): tot_potential_hh[:,2][i] = WCA_energy(b_hh, tot_potential_hh[:,1][i]) tot_potential_hh[:,3][i] = WCA_forces(b_hh, tot_potential_hh[:,1][i]) for i in range(1, int(r_max / r_space)+1): ofile.write("%d %f %f %f\n" % (i+1, tot_potential_hh[:,1][i], tot_potential_hh[:,2][i], tot_potential_hh[:,3][i])) ofile.write("\n") ### Calcaulte second potential, H-T ofile.write("HEAD_TAIL\n") r_cut = 2**Fraction('1/6') * b_ht rmax = int(r_cut / r_space) ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) ofile.write("1 %f %f %f\n" % (tot_potential_ht[:,1][0], tot_potential_ht[:,2][0], tot_potential_ht[:,3][0])) for i in range(1, rmax+1): tot_potential_ht[:,2][i] = WCA_energy(b_ht, tot_potential_ht[:,1][i]) tot_potential_ht[:,3][i] = WCA_forces(b_ht, tot_potential_ht[:,1][i]) for i in range(1, int(r_max / r_space)+1): ofile.write("%d %f %f %f\n" % (i+1, tot_potential_ht[:,1][i], tot_potential_ht[:,2][i], tot_potential_ht[:,3][i])) ofile.write("\n") ### Calcaulte third potential, T-T # Also include extra tail-tail attraction term ofile.write("TAIL_TAIL\n") r_cut = 2**Fraction('1/6') * b_tt rmax = int(r_cut / r_space) ofile.write("N %d R %f %f\n\n" % (num, r_init, r_max)) ofile.write("1 %f %f %f\n" % (tot_potential_tt[:,1][0], tot_potential_tt[:,2][0], tot_potential_tt[:,3][0])) for i in range(1, rmax+1): tot_potential_tt[:,2][i] = WCA_energy(b_tt, tot_potential_tt[:,1][i]) tot_potential_tt[:,3][i] = WCA_forces(b_tt, tot_potential_tt[:,1][i]) max2 = int( (r_cut + w_cut) / r_space) for i in range(1, max2+1): tot_potential_tt[:,2][i] = tot_potential_tt[:,2][i] + Tail_energy(b_tt, tot_potential_tt[:,1][i], r_cut) tot_potential_tt[:,3][i] = tot_potential_tt[:,3][i] + Tail_forces(b_tt, tot_potential_tt[:,1][i], r_cut) for i in range(1, int(r_max / r_space)+1): ofile.write("%d %f %f %f\n" % (i+1, tot_potential_tt[:,1][i], tot_potential_tt[:,2][i], tot_potential_tt[:,3][i])) ofile.write("\n") sys.exit() moltemplate-2.22.4/moltemplate/force_fields/cooke_deserno_supporting_files/tabulated_potential.dat000066400000000000000000004701161505070741300341170ustar00rootroot00000000000000# Tabulated potential for Cooke 3-bead lipid model, with various values of Wc HEAD_HEAD N 301 R 0.000001 3.000000 1 0.000001 0.000000 0.000000 2 0.010000 2161440350647607518822400.000000 2593728420778890895481110528.000000 3 0.020000 527695398062100709376.000000 316617238851043104653312.000000 4 0.030000 4067131343850062336.000000 1626852538346708926464.000000 5 0.040000 128831883585858496.000000 38649565183436988416.000000 6 0.050000 8853259488081101.000000 2124782299721489152.000000 7 0.060000 992951926207085.500000 198590391543644928.000000 8 0.070000 156158887055179.062500 26770097065977256.000000 9 0.080000 31453085537227.195312 4717963671829832.000000 10 0.090000 7653019634383.599609 1020402986772367.875000 11 0.100000 2161437410283.985352 259372665656012.125000 12 0.110000 688699846600.110840 75130982888675.812500 13 0.120000 242418934523.303925 24241942688387.753906 14 0.130000 92772695554.949768 8563661551482.013672 15 0.140000 38124343876.568542 3267817639811.164551 16 0.150000 16658711862.666004 1332707274503.870850 17 0.160000 7678803441.103481 575916830241.413208 18 0.170000 3709726886.129636 261867373669.903687 19 0.180000 1868327898.144181 124558074820.194244 20 0.190000 976500000.999998 61675657894.736687 21 0.200000 527649455.864879 31660345589.187614 22 0.210000 293806260.511241 16789908645.082933 23 0.220000 168114083.438129 9170566326.526011 24 0.230000 98610181.495127 5145397135.359623 25 0.240000 59169165.297856 2958842872.372237 26 0.250000 36250908.888444 1740332628.538169 27 0.260000 22640215.252607 1045152619.667436 28 0.270000 14392928.420337 639854320.962319 29 0.280000 9301695.744822 398774811.984595 30 0.290000 6104017.717125 252682276.475626 31 0.300000 4063098.921872 162604585.395105 32 0.310000 2740806.847436 106159834.284035 33 0.320000 1872013.228410 70251804.140783 34 0.330000 1293637.623279 47082727.461649 35 0.340000 903822.389327 31933167.708250 36 0.350000 638028.370186 21902644.696022 37 0.360000 454806.060338 15182681.781435 38 0.370000 327194.054124 10630250.689058 39 0.380000 237443.016602 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1888376117671434.750000 11 0.100000 3999996000000.000000 479999760000000.500000 12 0.110000 1274521012945.708496 139038779115662.093750 13 0.120000 448625279546.553955 44862594934250.781250 14 0.130000 171687100967.122345 15848078337188.726562 15 0.140000 70553781072.250778 6047489716531.549805 16 0.150000 30829035351.054977 2466336874723.629883 17 0.160000 14210616296.622902 1065805162943.433594 18 0.170000 6865346349.879549 484618532348.129211 19 0.180000 3457603256.036191 230510803894.961182 20 0.190000 1807158928.004511 114139038296.617722 21 0.200000 976499999.999998 58591874999.999847 22 0.210000 543739902.726732 31072184111.878654 23 0.220000 311127628.299641 16971560078.724821 24 0.230000 182499493.379421 9522417580.006592 25 0.240000 109507052.064558 5475875881.316449 26 0.250000 67092480.000000 3220832255.999991 27 0.260000 41903049.941880 1934285732.237306 28 0.270000 26639528.522336 1184208483.196407 29 0.280000 17216873.260370 738043867.822060 30 0.290000 11298625.429098 467668459.533016 31 0.300000 7521218.724186 300958488.336427 32 0.310000 5073808.319410 196492716.046068 33 0.320000 3465721.661655 130034411.505164 34 0.330000 2395143.138865 87152427.788625 35 0.340000 1673561.082347 59112555.692539 36 0.350000 1181528.973318 40546867.041137 37 0.360000 842332.557402 28108378.157278 38 0.370000 606071.119890 19681641.931764 39 0.380000 439893.177446 13912339.662092 40 0.390000 321924.360071 9922853.684245 41 0.400000 237442.016602 7137908.935547 42 0.410000 176435.450812 5176287.635225 43 0.420000 132031.660059 3782743.515595 44 0.430000 99468.250044 2784687.558254 45 0.440000 75416.262744 2064324.130372 46 0.450000 57529.220585 1540535.337797 47 0.460000 44139.942254 1156983.644674 48 0.470000 34054.846645 874222.695500 49 0.480000 26413.181465 664417.646696 50 0.490000 20589.881497 507780.654581 51 0.500000 16128.000000 390144.000000 52 0.510000 12691.351515 301294.396513 53 0.520000 10031.077542 233820.872331 54 0.530000 7961.876154 182311.949517 55 0.540000 6344.988397 142792.224654 56 0.550000 5075.941991 112324.247003 57 0.560000 4075.667156 88725.341557 58 0.570000 3284.018178 70364.910655 59 0.580000 2655.022026 56018.454503 60 0.590000 2153.374227 44761.819610 61 0.600000 1751.840750 35894.153820 62 0.610000 1429.321668 28881.467437 63 0.620000 1169.400839 23315.070198 64 0.630000 959.254371 18880.806522 65 0.640000 788.825286 15336.170940 66 0.650000 650.196650 12493.203783 67 0.660000 537.113366 10205.647944 68 0.670000 444.615844 8359.261950 69 0.680000 368.758212 6864.481939 70 0.690000 306.390715 5650.839586 71 0.700000 254.991024 4662.698464 72 0.710000 212.532986 3855.984565 73 0.720000 177.384120 3195.669530 74 0.730000 148.225307 2653.826099 75 0.740000 123.987627 2208.120224 76 0.750000 103.802544 1840.637693 77 0.760000 86.962472 1536.967937 78 0.770000 72.889471 1285.486272 79 0.780000 61.110325 1076.789779 80 0.790000 51.236635 903.252555 81 0.800000 42.948872 758.673996 82 0.810000 35.983576 637.999825 83 0.820000 30.123043 537.100183 84 0.830000 25.186999 452.592612 85 0.840000 21.025860 381.700456 86 0.850000 17.515264 322.139305 87 0.860000 14.551619 272.025666 88 0.870000 12.048476 229.803356 89 0.880000 9.933566 194.184004 90 0.890000 8.146368 164.098852 91 0.900000 6.636119 138.659624 92 0.910000 5.360169 117.126674 93 0.920000 4.282632 98.883003 94 0.930000 3.373272 83.413022 95 0.940000 2.606573 70.285155 96 0.950000 1.960975 59.137553 97 0.960000 1.418239 49.666347 98 0.970000 0.962916 41.615965 99 0.980000 0.581905 34.771137 100 0.990000 0.264083 28.950277 101 1.000000 -0.000000 24.000000 102 1.010000 -0.218384 19.790571 103 1.020000 -0.397913 16.212117 104 1.030000 -0.544418 13.171468 105 1.040000 -0.662870 10.589529 106 1.050000 -0.757512 8.399073 107 1.060000 -0.831965 6.542902 108 1.070000 -0.889321 4.972300 109 1.080000 -0.932223 3.645731 110 1.090000 -0.962930 2.527753 111 1.100000 -0.983372 1.588095 112 1.110000 -0.995200 0.800882 113 1.120000 -0.999824 0.143980 114 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-0.761425 175 1.740000 -0.736631 -0.768750 176 1.750000 -0.728908 -0.775840 177 1.760000 -0.721115 -0.782695 178 1.770000 -0.713254 -0.789311 179 1.780000 -0.705329 -0.795686 180 1.790000 -0.697341 -0.801819 181 1.800000 -0.689294 -0.807708 182 1.810000 -0.681188 -0.813351 183 1.820000 -0.673027 -0.818746 184 1.830000 -0.664814 -0.823892 185 1.840000 -0.656550 -0.828787 186 1.850000 -0.648239 -0.833429 187 1.860000 -0.639883 -0.837818 188 1.870000 -0.631484 -0.841951 189 1.880000 -0.623045 -0.845828 190 1.890000 -0.614568 -0.849447 191 1.900000 -0.606056 -0.852807 192 1.910000 -0.597513 -0.855908 193 1.920000 -0.588939 -0.858748 194 1.930000 -0.580339 -0.861326 195 1.940000 -0.571714 -0.863642 196 1.950000 -0.563067 -0.865695 197 1.960000 -0.554401 -0.867484 198 1.970000 -0.545718 -0.869009 199 1.980000 -0.537021 -0.870269 200 1.990000 -0.528313 -0.871264 201 2.000000 -0.519597 -0.871994 202 2.010000 -0.510874 -0.872458 203 2.020000 -0.502149 -0.872657 204 2.030000 -0.493422 -0.872589 205 2.040000 -0.484698 -0.872256 206 2.050000 -0.475978 -0.871657 207 2.060000 -0.467265 -0.870792 208 2.070000 -0.458563 -0.869663 209 2.080000 -0.449873 -0.868268 210 2.090000 -0.441198 -0.866609 211 2.100000 -0.432542 -0.864686 212 2.110000 -0.423906 -0.862499 213 2.120000 -0.415293 -0.860050 214 2.130000 -0.406705 -0.857339 215 2.140000 -0.398147 -0.854367 216 2.150000 -0.389619 -0.851134 217 2.160000 -0.381125 -0.847642 218 2.170000 -0.372667 -0.843892 219 2.180000 -0.364248 -0.839885 220 2.190000 -0.355870 -0.835622 221 2.200000 -0.347536 -0.831105 222 2.210000 -0.339249 -0.826334 223 2.220000 -0.331010 -0.821311 224 2.230000 -0.322824 -0.816039 225 2.240000 -0.314691 -0.810518 226 2.250000 -0.306614 -0.804750 227 2.260000 -0.298596 -0.798737 228 2.270000 -0.290640 -0.792480 229 2.280000 -0.282748 -0.785982 230 2.290000 -0.274921 -0.779245 231 2.300000 -0.267163 -0.772270 232 2.310000 -0.259477 -0.765061 233 2.320000 -0.251863 -0.757618 234 2.330000 -0.244325 -0.749944 235 2.340000 -0.236865 -0.742042 236 2.350000 -0.229485 -0.733914 237 2.360000 -0.222187 -0.725562 238 2.370000 -0.214974 -0.716989 239 2.380000 -0.207848 -0.708198 240 2.390000 -0.200811 -0.699191 241 2.400000 -0.193865 -0.689971 242 2.410000 -0.187012 -0.680541 243 2.420000 -0.180255 -0.670904 244 2.430000 -0.173595 -0.661062 245 2.440000 -0.167034 -0.651019 246 2.450000 -0.160575 -0.640778 247 2.460000 -0.154220 -0.630342 248 2.470000 -0.147969 -0.619713 249 2.480000 -0.141826 -0.608896 250 2.490000 -0.135792 -0.597893 251 2.500000 -0.129869 -0.586708 252 2.510000 -0.124058 -0.575344 253 2.520000 -0.118362 -0.563805 254 2.530000 -0.112783 -0.552095 255 2.540000 -0.107321 -0.540216 256 2.550000 -0.101979 -0.528173 257 2.560000 -0.096758 -0.515968 258 2.570000 -0.091660 -0.503607 259 2.580000 -0.086686 -0.491092 260 2.590000 -0.081839 -0.478428 261 2.600000 -0.077118 -0.465618 262 2.610000 -0.072527 -0.452666 263 2.620000 -0.068066 -0.439576 264 2.630000 -0.063736 -0.426352 265 2.640000 -0.059539 -0.412998 266 2.650000 -0.055476 -0.399519 267 2.660000 -0.051549 -0.385918 268 2.670000 -0.047758 -0.372199 269 2.680000 -0.044105 -0.358367 270 2.690000 -0.040591 -0.344426 271 2.700000 -0.037217 -0.330380 272 2.710000 -0.033984 -0.316233 273 2.720000 -0.030893 -0.301990 274 2.730000 -0.027945 -0.287655 275 2.740000 -0.025140 -0.273232 276 2.750000 -0.022480 -0.258726 277 2.760000 -0.019966 -0.244141 278 2.770000 -0.017598 -0.229482 279 2.780000 -0.015376 -0.214753 280 2.790000 -0.013303 -0.199959 281 2.800000 -0.011377 -0.185103 282 2.810000 -0.009601 -0.170192 283 2.820000 -0.007974 -0.155228 284 2.830000 -0.006496 -0.140217 285 2.840000 -0.005170 -0.125164 286 2.850000 -0.003993 -0.110072 287 2.860000 -0.002968 -0.094947 288 2.870000 -0.002095 -0.079793 289 2.880000 -0.001372 -0.064614 290 2.890000 -0.000802 -0.049416 291 2.900000 -0.000384 -0.034203 292 2.910000 -0.000118 -0.018979 293 2.920000 -0.000005 -0.003750 294 2.930000 0.000000 0.000000 295 2.940000 0.000000 0.000000 296 2.950000 0.000000 0.000000 297 2.960000 0.000000 0.000000 298 2.970000 0.000000 0.000000 299 2.980000 0.000000 0.000000 300 2.990000 0.000000 0.000000 301 3.000000 0.000000 0.000000 moltemplate-2.22.4/moltemplate/force_fields/dreiding.lt000066400000000000000000117362321505070741300232420ustar00rootroot00000000000000# DREIDING forcefield based on the paper from Mayo et al., J. Phys. Chem, 1990 # (https://doi.org/10.1021/j100389a010) # This forcefield was produced from python scripts utilising coefficients # found in the original DREIDING paper. ############################################################################## # Developed by: Matthew Bone # Last Updated: 4/12/2020 # Updated by: Matthew Bone # # Contact Details: # Bristol Composites Institute (BCI) # Department of Aerospace Engineering - University of Bristol # Queen's Building - University Walk # Bristol, BS8 1TR # U.K. # Email - matthew.bone@bristol.ac.uk ############################################################################## DREIDING { # DREIDING LAMMPS Settings: # Varients are possible, however this data is setup for these conditions write_once("In Init") { units real atom_style full bond_style harmonic angle_style harmonic dihedral_style charmm improper_style umbrella special_bonds dreiding # Coefficients in non-bonding are just as an example pair_style hybrid/overlay hbond/dreiding/lj 4 6 6.5 90 lj/cut/coul/long 10.0 kspace_style ewald 0.0001 dielectric 1.0 } # End of init # Masses Data by Type write_once("Data Masses") { @atom:H 1.008 @atom:H_HB 1.008 @atom:C_3 12.011 @atom:C_34 16.043 @atom:C_33 15.035 @atom:C_32 14.027 @atom:C_31 13.019 @atom:C_R 12.011 @atom:C_R1 13.019 @atom:C_R_b1 12.011 @atom:C_R1_b1 13.019 @atom:C_2 12.011 @atom:C_2_b1 12.011 @atom:C_2_b2 12.011 @atom:C_1 12.011 @atom:C_1_b1 12.011 @atom:N_3 14.007 @atom:N_3_hd 14.007 @atom:N_R_d1 14.007 @atom:N_R_d2 14.007 @atom:N_R_d2_hd 14.007 @atom:N_R_b1_d2 14.007 @atom:N_R_b1_d2_hd 14.007 @atom:N_2_d1 14.007 @atom:N_2_d1_hd 14.007 @atom:N_2_b1_d1 14.007 @atom:N_2_b2_d1 14.007 @atom:N_2_d2 14.007 @atom:N_2_d2_hd 14.007 @atom:N_2_b1_d2 14.007 @atom:N_2_b1_d2_hd 14.007 @atom:N_2_b2_d2 14.007 @atom:N_2_b2_d2_hd 14.007 @atom:N_1 14.007 @atom:O_3 15.999 @atom:O_3_hd 15.999 @atom:O_R 15.999 @atom:O_2 15.999 @atom:O_2_b1 15.999 @atom:O_2_b1_hd 15.999 @atom:O_2_b2 15.999 @atom:O_1 15.999 @atom:H_B 1.008 @atom:B_3 10.81 @atom:B_2_d1 10.81 @atom:B_2_d2 10.81 @atom:B_2_b1_d1 10.81 @atom:B_2_b1_d2 10.81 @atom:B_2_b2_d1 10.81 @atom:B_2_b2_d2 10.81 @atom:F 18.998 @atom:F_hd 18.998 @atom:Cl 34.45 @atom:Br 79.904 @atom:I 126.904 @atom:Al_3_d1 26.982 @atom:Al_3_d2 26.982 @atom:Si_3 28.085 @atom:P_3_d2 30.974 @atom:P_3_d3 30.974 @atom:P_3_d4 30.974 @atom:S_3 32.06 @atom:Ga_3 69.723 @atom:Ge_3_d1 72.63 @atom:Ge_3_d2 72.63 @atom:Ge_3_d3 72.63 @atom:As_3_d1 74.922 @atom:As_3_d2 74.922 @atom:As_3_d3 74.922 @atom:As_3_d4 74.922 @atom:Se_3_d1 78.971 @atom:Se_3_d2 78.971 @atom:Se_3_d3 78.971 @atom:Se_3_d5 78.971 @atom:In_3_d1 114.818 @atom:In_3_d2 114.818 @atom:Sn_3_d2 118.71 @atom:Sn_3_d3 118.71 @atom:Sb_3_d2 121.76 @atom:Sb_3_d3 121.76 @atom:Sb_3_d4 121.76 @atom:Te_3_d1 127.6 @atom:Te_3_d2 127.6 @atom:Te_3_d3 127.6 @atom:Te_3_d5 127.6 @atom:Na 22.99 @atom:Ca 40.078 @atom:Fe 55.845 @atom:Zn 65.38 @atom:N_3_ha 14.007 @atom:N_R_d1_ha 14.007 @atom:N_R_d2_ha 14.007 @atom:N_R_b1_d2_ha 14.007 @atom:N_2_d1_ha 14.007 @atom:N_2_b1_d1_ha 14.007 @atom:N_2_b2_d1_ha 14.007 @atom:N_2_d2_ha 14.007 @atom:N_2_b1_d2_ha 14.007 @atom:N_2_b2_d2_ha 14.007 @atom:N_1_ha 14.007 @atom:O_3_ha 15.999 @atom:O_R_ha 15.999 @atom:O_2_ha 15.999 @atom:O_2_b1_ha 15.999 @atom:O_2_b2_ha 15.999 @atom:O_1_ha 15.999 @atom:F_ha 18.998 } # End of Masses Data by Type # 2-body (non-bonded) interactions: write_once("In Settings") { pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0152 2.846421 pair_coeff @atom:H_HB @atom:H lj/cut/coul/long 0.00123288 2.846421 pair_coeff @atom:H_HB @atom:H_HB lj/cut/coul/long 0.0001 2.846421 pair_coeff @atom:H_B @atom:H lj/cut/coul/long 0.0152 2.846421 pair_coeff @atom:H_B @atom:H_HB lj/cut/coul/long 0.00123288 2.846421 pair_coeff @atom:H_B @atom:H_B lj/cut/coul/long 0.0152 2.846421 pair_coeff @atom:B* @atom:H lj/cut/coul/long 0.038 3.213967 pair_coeff @atom:B* @atom:H_HB lj/cut/coul/long 0.00308221 3.213967 pair_coeff @atom:B* @atom:H_B lj/cut/coul/long 0.038 3.213967 pair_coeff @atom:B* @atom:B* lj/cut/coul/long 0.095 3.581513 pair_coeff @atom:C* @atom:H lj/cut/coul/long 0.03801999 3.1597055 pair_coeff @atom:C* @atom:H_HB lj/cut/coul/long 0.00308383 3.1597055 pair_coeff @atom:C* @atom:H_B lj/cut/coul/long 0.03801999 3.1597055 pair_coeff @atom:C* @atom:B* lj/cut/coul/long 0.09504999 3.5272515 pair_coeff @atom:C* @atom:C* lj/cut/coul/long 0.0951 3.47299 pair_coeff @atom:N* @atom:H lj/cut/coul/long 0.03429985 3.0544905 pair_coeff @atom:N* @atom:H_HB lj/cut/coul/long 0.00278209 3.0544905 pair_coeff @atom:N* @atom:H_B lj/cut/coul/long 0.03429985 3.0544905 pair_coeff @atom:N* @atom:B* lj/cut/coul/long 0.08574964 3.4220365 pair_coeff @atom:N* @atom:C* lj/cut/coul/long 0.08579476 3.367775 pair_coeff @atom:N* @atom:N* lj/cut/coul/long 0.0774 3.26256 pair_coeff @atom:O* @atom:H lj/cut/coul/long 0.03813974 2.939787 pair_coeff @atom:O* @atom:H_HB lj/cut/coul/long 0.00309354 2.939787 pair_coeff @atom:O* @atom:H_B lj/cut/coul/long 0.03813974 2.939787 pair_coeff @atom:O* @atom:B* lj/cut/coul/long 0.09534936 3.307333 pair_coeff @atom:O* @atom:C* lj/cut/coul/long 0.09539953 3.2530715 pair_coeff @atom:O* @atom:N* lj/cut/coul/long 0.08606498 3.1478565 pair_coeff @atom:O* @atom:O* lj/cut/coul/long 0.0957 3.033153 pair_coeff @atom:F* @atom:H lj/cut/coul/long 0.03319639 2.9698105 pair_coeff @atom:F* @atom:H_HB lj/cut/coul/long 0.00269258 2.9698105 pair_coeff @atom:F* @atom:H_B lj/cut/coul/long 0.03319639 2.9698105 pair_coeff @atom:F* @atom:B* lj/cut/coul/long 0.08299096 3.3373565 pair_coeff @atom:F* @atom:C* lj/cut/coul/long 0.08303463 3.283095 pair_coeff @atom:F* @atom:N* lj/cut/coul/long 0.07490995 3.17788 pair_coeff @atom:F* @atom:O* lj/cut/coul/long 0.08329616 3.0631765 pair_coeff @atom:F* @atom:F* lj/cut/coul/long 0.0725 3.0932 pair_coeff @atom:Al* @atom:H lj/cut/coul/long 0.06864401 3.369824 pair_coeff @atom:Al* @atom:H_HB lj/cut/coul/long 0.00556776 3.369824 pair_coeff @atom:Al* @atom:H_B lj/cut/coul/long 0.06864401 3.369824 pair_coeff @atom:Al* @atom:B* lj/cut/coul/long 0.17161002 3.73737 pair_coeff @atom:Al* @atom:C* lj/cut/coul/long 0.17170032 3.6831085 pair_coeff @atom:Al* @atom:N* lj/cut/coul/long 0.15489997 3.5778935 pair_coeff @atom:Al* @atom:O* lj/cut/coul/long 0.17224111 3.46319 pair_coeff @atom:Al* @atom:F* lj/cut/coul/long 0.14991664 3.4932135 pair_coeff @atom:Al* @atom:Al* lj/cut/coul/long 0.31 3.893227 pair_coeff @atom:Si* @atom:H lj/cut/coul/long 0.06864401 3.3252795 pair_coeff @atom:Si* @atom:H_HB lj/cut/coul/long 0.00556776 3.3252795 pair_coeff @atom:Si* @atom:H_B lj/cut/coul/long 0.06864401 3.3252795 pair_coeff @atom:Si* @atom:B* lj/cut/coul/long 0.17161002 3.6928255 pair_coeff @atom:Si* @atom:C* lj/cut/coul/long 0.17170032 3.638564 pair_coeff @atom:Si* @atom:N* lj/cut/coul/long 0.15489997 3.533349 pair_coeff @atom:Si* @atom:O* lj/cut/coul/long 0.17224111 3.4186455 pair_coeff @atom:Si* @atom:F* lj/cut/coul/long 0.14991664 3.448669 pair_coeff @atom:Si* @atom:Al* lj/cut/coul/long 0.31 3.8486825 pair_coeff @atom:Si* @atom:Si* lj/cut/coul/long 0.31 3.804138 pair_coeff @atom:P* @atom:H lj/cut/coul/long 0.06974238 3.2718255 pair_coeff @atom:P* @atom:H_HB lj/cut/coul/long 0.00565685 3.2718255 pair_coeff @atom:P* @atom:H_B lj/cut/coul/long 0.06974238 3.2718255 pair_coeff @atom:P* @atom:B* lj/cut/coul/long 0.17435596 3.6393715 pair_coeff @atom:P* @atom:C* lj/cut/coul/long 0.1744477 3.58511 pair_coeff @atom:P* @atom:N* lj/cut/coul/long 0.15737852 3.479895 pair_coeff @atom:P* @atom:O* lj/cut/coul/long 0.17499714 3.3651915 pair_coeff @atom:P* @atom:F* lj/cut/coul/long 0.15231546 3.395215 pair_coeff @atom:P* @atom:Al* lj/cut/coul/long 0.31496031 3.7952285 pair_coeff @atom:P* @atom:Si* lj/cut/coul/long 0.31496031 3.750684 pair_coeff @atom:P* @atom:P* lj/cut/coul/long 0.32 3.69723 pair_coeff @atom:S* @atom:H lj/cut/coul/long 0.06974238 3.2183715 pair_coeff @atom:S* @atom:H_HB lj/cut/coul/long 0.00565685 3.2183715 pair_coeff @atom:S* @atom:H_B lj/cut/coul/long 0.06974238 3.2183715 pair_coeff @atom:S* @atom:B* lj/cut/coul/long 0.17435596 3.5859175 pair_coeff @atom:S* @atom:C* lj/cut/coul/long 0.1744477 3.531656 pair_coeff @atom:S* @atom:N* lj/cut/coul/long 0.15737852 3.426441 pair_coeff @atom:S* @atom:O* lj/cut/coul/long 0.17499714 3.3117375 pair_coeff @atom:S* @atom:F* lj/cut/coul/long 0.15231546 3.341761 pair_coeff @atom:S* @atom:Al* lj/cut/coul/long 0.31496031 3.7417745 pair_coeff @atom:S* @atom:Si* lj/cut/coul/long 0.31496031 3.69723 pair_coeff @atom:S* @atom:P* lj/cut/coul/long 0.32 3.643776 pair_coeff @atom:S* @atom:S* lj/cut/coul/long 0.32 3.590322 pair_coeff @atom:Cl @atom:H lj/cut/coul/long 0.06562134 3.182869 pair_coeff @atom:Cl @atom:H_HB lj/cut/coul/long 0.00532259 3.182869 pair_coeff @atom:Cl @atom:H_B lj/cut/coul/long 0.06562134 3.182869 pair_coeff @atom:Cl @atom:B* lj/cut/coul/long 0.16405334 3.550415 pair_coeff @atom:Cl @atom:C* lj/cut/coul/long 0.16413967 3.4961535 pair_coeff @atom:Cl @atom:N* lj/cut/coul/long 0.1480791 3.3909385 pair_coeff @atom:Cl @atom:O* lj/cut/coul/long 0.16465664 3.276235 pair_coeff @atom:Cl @atom:F* lj/cut/coul/long 0.14331521 3.3062585 pair_coeff @atom:Cl @atom:Al* lj/cut/coul/long 0.29634946 3.706272 pair_coeff @atom:Cl @atom:Si* lj/cut/coul/long 0.29634946 3.6617275 pair_coeff @atom:Cl @atom:P* lj/cut/coul/long 0.30109135 3.6082735 pair_coeff @atom:Cl @atom:S* lj/cut/coul/long 0.30109135 3.5548195 pair_coeff @atom:Cl @atom:Cl lj/cut/coul/long 0.2833 3.519317 pair_coeff @atom:Ga* @atom:H lj/cut/coul/long 0.07797435 3.378733 pair_coeff @atom:Ga* @atom:H_HB lj/cut/coul/long 0.00632456 3.378733 pair_coeff @atom:Ga* @atom:H_B lj/cut/coul/long 0.07797435 3.378733 pair_coeff @atom:Ga* @atom:B* lj/cut/coul/long 0.19493589 3.746279 pair_coeff @atom:Ga* @atom:C* lj/cut/coul/long 0.19503846 3.6920175 pair_coeff @atom:Ga* @atom:N* lj/cut/coul/long 0.17595454 3.5868025 pair_coeff @atom:Ga* @atom:O* lj/cut/coul/long 0.19565275 3.472099 pair_coeff @atom:Ga* @atom:F* lj/cut/coul/long 0.17029386 3.5021225 pair_coeff @atom:Ga* @atom:Al* lj/cut/coul/long 0.35213634 3.902136 pair_coeff @atom:Ga* @atom:Si* lj/cut/coul/long 0.35213634 3.8575915 pair_coeff @atom:Ga* @atom:P* lj/cut/coul/long 0.35777088 3.8041375 pair_coeff @atom:Ga* @atom:S* lj/cut/coul/long 0.35777088 3.7506835 pair_coeff @atom:Ga* @atom:Cl lj/cut/coul/long 0.33663036 3.715181 pair_coeff @atom:Ga* @atom:Ga* lj/cut/coul/long 0.4 3.911045 pair_coeff @atom:Ge* @atom:H lj/cut/coul/long 0.07797435 3.3252795 pair_coeff @atom:Ge* @atom:H_HB lj/cut/coul/long 0.00632456 3.3252795 pair_coeff @atom:Ge* @atom:H_B lj/cut/coul/long 0.07797435 3.3252795 pair_coeff @atom:Ge* @atom:B* lj/cut/coul/long 0.19493589 3.6928255 pair_coeff @atom:Ge* @atom:C* lj/cut/coul/long 0.19503846 3.638564 pair_coeff @atom:Ge* @atom:N* lj/cut/coul/long 0.17595454 3.533349 pair_coeff @atom:Ge* @atom:O* lj/cut/coul/long 0.19565275 3.4186455 pair_coeff @atom:Ge* @atom:F* lj/cut/coul/long 0.17029386 3.448669 pair_coeff @atom:Ge* @atom:Al* lj/cut/coul/long 0.35213634 3.8486825 pair_coeff @atom:Ge* @atom:Si* lj/cut/coul/long 0.35213634 3.804138 pair_coeff @atom:Ge* @atom:P* lj/cut/coul/long 0.35777088 3.750684 pair_coeff @atom:Ge* @atom:S* lj/cut/coul/long 0.35777088 3.69723 pair_coeff @atom:Ge* @atom:Cl lj/cut/coul/long 0.33663036 3.6617275 pair_coeff @atom:Ge* @atom:Ga* lj/cut/coul/long 0.4 3.8575915 pair_coeff @atom:Ge* @atom:Ge* lj/cut/coul/long 0.4 3.804138 pair_coeff @atom:As* @atom:H lj/cut/coul/long 0.07894302 3.2718255 pair_coeff @atom:As* @atom:H_HB lj/cut/coul/long 0.00640312 3.2718255 pair_coeff @atom:As* @atom:H_B lj/cut/coul/long 0.07894302 3.2718255 pair_coeff @atom:As* @atom:B* lj/cut/coul/long 0.19735754 3.6393715 pair_coeff @atom:As* @atom:C* lj/cut/coul/long 0.19746139 3.58511 pair_coeff @atom:As* @atom:N* lj/cut/coul/long 0.17814039 3.479895 pair_coeff @atom:As* @atom:O* lj/cut/coul/long 0.19808332 3.3651915 pair_coeff @atom:As* @atom:F* lj/cut/coul/long 0.1724094 3.395215 pair_coeff @atom:As* @atom:Al* lj/cut/coul/long 0.35651087 3.7952285 pair_coeff @atom:As* @atom:Si* lj/cut/coul/long 0.35651087 3.750684 pair_coeff @atom:As* @atom:P* lj/cut/coul/long 0.36221541 3.69723 pair_coeff @atom:As* @atom:S* lj/cut/coul/long 0.36221541 3.643776 pair_coeff @atom:As* @atom:Cl lj/cut/coul/long 0.34081227 3.6082735 pair_coeff @atom:As* @atom:Ga* lj/cut/coul/long 0.40496913 3.8041375 pair_coeff @atom:As* @atom:Ge* lj/cut/coul/long 0.40496913 3.750684 pair_coeff @atom:As* @atom:As* lj/cut/coul/long 0.41 3.69723 pair_coeff @atom:Se* @atom:H lj/cut/coul/long 0.08084553 3.218371 pair_coeff @atom:Se* @atom:H_HB lj/cut/coul/long 0.00655744 3.218371 pair_coeff @atom:Se* @atom:H_B lj/cut/coul/long 0.08084553 3.218371 pair_coeff @atom:Se* @atom:B* lj/cut/coul/long 0.20211383 3.585917 pair_coeff @atom:Se* @atom:C* lj/cut/coul/long 0.20222018 3.5316555 pair_coeff @atom:Se* @atom:N* lj/cut/coul/long 0.18243355 3.4264405 pair_coeff @atom:Se* @atom:O* lj/cut/coul/long 0.20285709 3.311737 pair_coeff @atom:Se* @atom:F* lj/cut/coul/long 0.17656444 3.3417605 pair_coeff @atom:Se* @atom:Al* lj/cut/coul/long 0.36510273 3.741774 pair_coeff @atom:Se* @atom:Si* lj/cut/coul/long 0.36510273 3.6972295 pair_coeff @atom:Se* @atom:P* lj/cut/coul/long 0.37094474 3.6437755 pair_coeff @atom:Se* @atom:S* lj/cut/coul/long 0.37094474 3.5903215 pair_coeff @atom:Se* @atom:Cl lj/cut/coul/long 0.34902579 3.554819 pair_coeff @atom:Se* @atom:Ga* lj/cut/coul/long 0.41472883 3.750683 pair_coeff @atom:Se* @atom:Ge* lj/cut/coul/long 0.41472883 3.6972295 pair_coeff @atom:Se* @atom:As* lj/cut/coul/long 0.41988094 3.6437755 pair_coeff @atom:Se* @atom:Se* lj/cut/coul/long 0.43 3.590321 pair_coeff @atom:Br @atom:H lj/cut/coul/long 0.07499333 3.1827355 pair_coeff @atom:Br @atom:H_HB lj/cut/coul/long 0.00608276 3.1827355 pair_coeff @atom:Br @atom:H_B lj/cut/coul/long 0.07499333 3.1827355 pair_coeff @atom:Br @atom:B* lj/cut/coul/long 0.18748333 3.5502815 pair_coeff @atom:Br @atom:C* lj/cut/coul/long 0.18758198 3.49602 pair_coeff @atom:Br @atom:N* lj/cut/coul/long 0.16922766 3.390805 pair_coeff @atom:Br @atom:O* lj/cut/coul/long 0.18817279 3.2761015 pair_coeff @atom:Br @atom:F* lj/cut/coul/long 0.16378339 3.306125 pair_coeff @atom:Br @atom:Al* lj/cut/coul/long 0.33867388 3.7061385 pair_coeff @atom:Br @atom:Si* lj/cut/coul/long 0.33867388 3.661594 pair_coeff @atom:Br @atom:P* lj/cut/coul/long 0.34409301 3.60814 pair_coeff @atom:Br @atom:S* lj/cut/coul/long 0.34409301 3.554686 pair_coeff @atom:Br @atom:Cl lj/cut/coul/long 0.32376071 3.5191835 pair_coeff @atom:Br @atom:Ga* lj/cut/coul/long 0.38470768 3.7150475 pair_coeff @atom:Br @atom:Ge* lj/cut/coul/long 0.38470768 3.661594 pair_coeff @atom:Br @atom:As* lj/cut/coul/long 0.38948684 3.60814 pair_coeff @atom:Br @atom:Se* lj/cut/coul/long 0.39887341 3.5546855 pair_coeff @atom:Br @atom:Br lj/cut/coul/long 0.37 3.51905 pair_coeff @atom:In* @atom:H lj/cut/coul/long 0.09143304 3.467823 pair_coeff @atom:In* @atom:H_HB lj/cut/coul/long 0.0074162 3.467823 pair_coeff @atom:In* @atom:H_B lj/cut/coul/long 0.09143304 3.467823 pair_coeff @atom:In* @atom:B* lj/cut/coul/long 0.22858259 3.835369 pair_coeff @atom:In* @atom:C* lj/cut/coul/long 0.22870286 3.7811075 pair_coeff @atom:In* @atom:N* lj/cut/coul/long 0.20632499 3.6758925 pair_coeff @atom:In* @atom:O* lj/cut/coul/long 0.22942319 3.561189 pair_coeff @atom:In* @atom:F* lj/cut/coul/long 0.19968726 3.5912125 pair_coeff @atom:In* @atom:Al* lj/cut/coul/long 0.41291646 3.991226 pair_coeff @atom:In* @atom:Si* lj/cut/coul/long 0.41291646 3.9466815 pair_coeff @atom:In* @atom:P* lj/cut/coul/long 0.41952354 3.8932275 pair_coeff @atom:In* @atom:S* lj/cut/coul/long 0.41952354 3.8397735 pair_coeff @atom:In* @atom:Cl lj/cut/coul/long 0.39473409 3.804271 pair_coeff @atom:In* @atom:Ga* lj/cut/coul/long 0.46904158 4.000135 pair_coeff @atom:In* @atom:Ge* lj/cut/coul/long 0.46904158 3.9466815 pair_coeff @atom:In* @atom:As* lj/cut/coul/long 0.4748684 3.8932275 pair_coeff @atom:In* @atom:Se* lj/cut/coul/long 0.48631266 3.839773 pair_coeff @atom:In* @atom:Br lj/cut/coul/long 0.45110974 3.8041375 pair_coeff @atom:In* @atom:In* lj/cut/coul/long 0.55 4.089225 pair_coeff @atom:Sn* @atom:H lj/cut/coul/long 0.09143304 3.414369 pair_coeff @atom:Sn* @atom:H_HB lj/cut/coul/long 0.0074162 3.414369 pair_coeff @atom:Sn* @atom:H_B lj/cut/coul/long 0.09143304 3.414369 pair_coeff @atom:Sn* @atom:B* lj/cut/coul/long 0.22858259 3.781915 pair_coeff @atom:Sn* @atom:C* lj/cut/coul/long 0.22870286 3.7276535 pair_coeff @atom:Sn* @atom:N* lj/cut/coul/long 0.20632499 3.6224385 pair_coeff @atom:Sn* @atom:O* lj/cut/coul/long 0.22942319 3.507735 pair_coeff @atom:Sn* @atom:F* lj/cut/coul/long 0.19968726 3.5377585 pair_coeff @atom:Sn* @atom:Al* lj/cut/coul/long 0.41291646 3.937772 pair_coeff @atom:Sn* @atom:Si* lj/cut/coul/long 0.41291646 3.8932275 pair_coeff @atom:Sn* @atom:P* lj/cut/coul/long 0.41952354 3.8397735 pair_coeff @atom:Sn* @atom:S* lj/cut/coul/long 0.41952354 3.7863195 pair_coeff @atom:Sn* @atom:Cl lj/cut/coul/long 0.39473409 3.750817 pair_coeff @atom:Sn* @atom:Ga* lj/cut/coul/long 0.46904158 3.946681 pair_coeff @atom:Sn* @atom:Ge* lj/cut/coul/long 0.46904158 3.8932275 pair_coeff @atom:Sn* @atom:As* lj/cut/coul/long 0.4748684 3.8397735 pair_coeff @atom:Sn* @atom:Se* lj/cut/coul/long 0.48631266 3.786319 pair_coeff @atom:Sn* @atom:Br lj/cut/coul/long 0.45110974 3.7506835 pair_coeff @atom:Sn* @atom:In* lj/cut/coul/long 0.55 4.035771 pair_coeff @atom:Sn* @atom:Sn* lj/cut/coul/long 0.55 3.982317 pair_coeff @atom:Sb* @atom:H lj/cut/coul/long 0.09143304 3.360915 pair_coeff @atom:Sb* @atom:H_HB lj/cut/coul/long 0.0074162 3.360915 pair_coeff @atom:Sb* @atom:H_B lj/cut/coul/long 0.09143304 3.360915 pair_coeff @atom:Sb* @atom:B* lj/cut/coul/long 0.22858259 3.728461 pair_coeff @atom:Sb* @atom:C* lj/cut/coul/long 0.22870286 3.6741995 pair_coeff @atom:Sb* @atom:N* lj/cut/coul/long 0.20632499 3.5689845 pair_coeff @atom:Sb* @atom:O* lj/cut/coul/long 0.22942319 3.454281 pair_coeff @atom:Sb* @atom:F* lj/cut/coul/long 0.19968726 3.4843045 pair_coeff @atom:Sb* @atom:Al* lj/cut/coul/long 0.41291646 3.884318 pair_coeff @atom:Sb* @atom:Si* lj/cut/coul/long 0.41291646 3.8397735 pair_coeff @atom:Sb* @atom:P* lj/cut/coul/long 0.41952354 3.7863195 pair_coeff @atom:Sb* @atom:S* lj/cut/coul/long 0.41952354 3.7328655 pair_coeff @atom:Sb* @atom:Cl lj/cut/coul/long 0.39473409 3.697363 pair_coeff @atom:Sb* @atom:Ga* lj/cut/coul/long 0.46904158 3.893227 pair_coeff @atom:Sb* @atom:Ge* lj/cut/coul/long 0.46904158 3.8397735 pair_coeff @atom:Sb* @atom:As* lj/cut/coul/long 0.4748684 3.7863195 pair_coeff @atom:Sb* @atom:Se* lj/cut/coul/long 0.48631266 3.732865 pair_coeff @atom:Sb* @atom:Br lj/cut/coul/long 0.45110974 3.6972295 pair_coeff @atom:Sb* @atom:In* lj/cut/coul/long 0.55 3.982317 pair_coeff @atom:Sb* @atom:Sn* lj/cut/coul/long 0.55 3.928863 pair_coeff @atom:Sb* @atom:Sb* lj/cut/coul/long 0.55 3.875409 pair_coeff @atom:Te* @atom:H lj/cut/coul/long 0.09308061 3.3074615 pair_coeff @atom:Te* @atom:H_HB lj/cut/coul/long 0.00754983 3.3074615 pair_coeff @atom:Te* @atom:H_B lj/cut/coul/long 0.09308061 3.3074615 pair_coeff @atom:Te* @atom:B* lj/cut/coul/long 0.23270153 3.6750075 pair_coeff @atom:Te* @atom:C* lj/cut/coul/long 0.23282397 3.620746 pair_coeff @atom:Te* @atom:N* lj/cut/coul/long 0.21004285 3.515531 pair_coeff @atom:Te* @atom:O* lj/cut/coul/long 0.23355727 3.4008275 pair_coeff @atom:Te* @atom:F* lj/cut/coul/long 0.20328551 3.430851 pair_coeff @atom:Te* @atom:Al* lj/cut/coul/long 0.42035699 3.8308645 pair_coeff @atom:Te* @atom:Si* lj/cut/coul/long 0.42035699 3.78632 pair_coeff @atom:Te* @atom:P* lj/cut/coul/long 0.42708313 3.732866 pair_coeff @atom:Te* @atom:S* lj/cut/coul/long 0.42708313 3.679412 pair_coeff @atom:Te* @atom:Cl lj/cut/coul/long 0.40184699 3.6439095 pair_coeff @atom:Te* @atom:Ga* lj/cut/coul/long 0.47749346 3.8397735 pair_coeff @atom:Te* @atom:Ge* lj/cut/coul/long 0.47749346 3.78632 pair_coeff @atom:Te* @atom:As* lj/cut/coul/long 0.48342528 3.732866 pair_coeff @atom:Te* @atom:Se* lj/cut/coul/long 0.49507575 3.6794115 pair_coeff @atom:Te* @atom:Br lj/cut/coul/long 0.4592385 3.643776 pair_coeff @atom:Te* @atom:In* lj/cut/coul/long 0.55991071 3.9288635 pair_coeff @atom:Te* @atom:Sn* lj/cut/coul/long 0.55991071 3.8754095 pair_coeff @atom:Te* @atom:Sb* lj/cut/coul/long 0.55991071 3.8219555 pair_coeff @atom:Te* @atom:Te* lj/cut/coul/long 0.57 3.768502 pair_coeff @atom:I @atom:H lj/cut/coul/long 0.08804544 3.2718255 pair_coeff @atom:I @atom:H_HB lj/cut/coul/long 0.00714143 3.2718255 pair_coeff @atom:I @atom:H_B lj/cut/coul/long 0.08804544 3.2718255 pair_coeff @atom:I @atom:B* lj/cut/coul/long 0.22011361 3.6393715 pair_coeff @atom:I @atom:C* lj/cut/coul/long 0.22022943 3.58511 pair_coeff @atom:I @atom:N* lj/cut/coul/long 0.19868065 3.479895 pair_coeff @atom:I @atom:O* lj/cut/coul/long 0.22092306 3.3651915 pair_coeff @atom:I @atom:F* lj/cut/coul/long 0.19228885 3.395215 pair_coeff @atom:I @atom:Al* lj/cut/coul/long 0.39761791 3.7952285 pair_coeff @atom:I @atom:Si* lj/cut/coul/long 0.39761791 3.750684 pair_coeff @atom:I @atom:P* lj/cut/coul/long 0.4039802 3.69723 pair_coeff @atom:I @atom:S* lj/cut/coul/long 0.4039802 3.643776 pair_coeff @atom:I @atom:Cl lj/cut/coul/long 0.38010919 3.6082735 pair_coeff @atom:I @atom:Ga* lj/cut/coul/long 0.45166359 3.8041375 pair_coeff @atom:I @atom:Ge* lj/cut/coul/long 0.45166359 3.750684 pair_coeff @atom:I @atom:As* lj/cut/coul/long 0.45727453 3.69723 pair_coeff @atom:I @atom:Se* lj/cut/coul/long 0.46829478 3.6437755 pair_coeff @atom:I @atom:Br lj/cut/coul/long 0.43439613 3.60814 pair_coeff @atom:I @atom:In* lj/cut/coul/long 0.52962251 3.8932275 pair_coeff @atom:I @atom:Sn* lj/cut/coul/long 0.52962251 3.8397735 pair_coeff @atom:I @atom:Sb* lj/cut/coul/long 0.52962251 3.7863195 pair_coeff @atom:I @atom:Te* lj/cut/coul/long 0.53916602 3.732866 pair_coeff @atom:I @atom:I lj/cut/coul/long 0.51 3.69723 pair_coeff @atom:Na @atom:H lj/cut/coul/long 0.08717798 2.8237035 pair_coeff @atom:Na @atom:H_HB lj/cut/coul/long 0.00707107 2.8237035 pair_coeff @atom:Na @atom:H_B lj/cut/coul/long 0.08717798 2.8237035 pair_coeff @atom:Na @atom:B* lj/cut/coul/long 0.21794495 3.1912495 pair_coeff @atom:Na @atom:C* lj/cut/coul/long 0.21805962 3.136988 pair_coeff @atom:Na @atom:N* lj/cut/coul/long 0.19672316 3.031773 pair_coeff @atom:Na @atom:O* lj/cut/coul/long 0.21874643 2.9170695 pair_coeff @atom:Na @atom:F* lj/cut/coul/long 0.19039433 2.947093 pair_coeff @atom:Na @atom:Al* lj/cut/coul/long 0.39370039 3.3471065 pair_coeff @atom:Na @atom:Si* lj/cut/coul/long 0.39370039 3.302562 pair_coeff @atom:Na @atom:P* lj/cut/coul/long 0.4 3.249108 pair_coeff @atom:Na @atom:S* lj/cut/coul/long 0.4 3.195654 pair_coeff @atom:Na @atom:Cl lj/cut/coul/long 0.37636419 3.1601515 pair_coeff @atom:Na @atom:Ga* lj/cut/coul/long 0.4472136 3.3560155 pair_coeff @atom:Na @atom:Ge* lj/cut/coul/long 0.4472136 3.302562 pair_coeff @atom:Na @atom:As* lj/cut/coul/long 0.45276926 3.249108 pair_coeff @atom:Na @atom:Se* lj/cut/coul/long 0.46368092 3.1956535 pair_coeff @atom:Na @atom:Br lj/cut/coul/long 0.43011626 3.160018 pair_coeff @atom:Na @atom:In* lj/cut/coul/long 0.52440442 3.4451055 pair_coeff @atom:Na @atom:Sn* lj/cut/coul/long 0.52440442 3.3916515 pair_coeff @atom:Na @atom:Sb* lj/cut/coul/long 0.52440442 3.3381975 pair_coeff @atom:Na @atom:Te* lj/cut/coul/long 0.53385391 3.284744 pair_coeff @atom:Na @atom:I lj/cut/coul/long 0.50497525 3.249108 pair_coeff @atom:Na @atom:Na lj/cut/coul/long 0.5 2.800986 pair_coeff @atom:Ca @atom:H lj/cut/coul/long 0.0275681 2.9698105 pair_coeff @atom:Ca @atom:H_HB lj/cut/coul/long 0.00223607 2.9698105 pair_coeff @atom:Ca @atom:H_B lj/cut/coul/long 0.0275681 2.9698105 pair_coeff @atom:Ca @atom:B* lj/cut/coul/long 0.06892024 3.3373565 pair_coeff @atom:Ca @atom:C* lj/cut/coul/long 0.06895651 3.283095 pair_coeff @atom:Ca @atom:N* lj/cut/coul/long 0.06220932 3.17788 pair_coeff @atom:Ca @atom:O* lj/cut/coul/long 0.06917369 3.0631765 pair_coeff @atom:Ca @atom:F* lj/cut/coul/long 0.06020797 3.0932 pair_coeff @atom:Ca @atom:Al* lj/cut/coul/long 0.124499 3.4932135 pair_coeff @atom:Ca @atom:Si* lj/cut/coul/long 0.124499 3.448669 pair_coeff @atom:Ca @atom:P* lj/cut/coul/long 0.12649111 3.395215 pair_coeff @atom:Ca @atom:S* lj/cut/coul/long 0.12649111 3.341761 pair_coeff @atom:Ca @atom:Cl lj/cut/coul/long 0.11901681 3.3062585 pair_coeff @atom:Ca @atom:Ga* lj/cut/coul/long 0.14142136 3.5021225 pair_coeff @atom:Ca @atom:Ge* lj/cut/coul/long 0.14142136 3.448669 pair_coeff @atom:Ca @atom:As* lj/cut/coul/long 0.14317821 3.395215 pair_coeff @atom:Ca @atom:Se* lj/cut/coul/long 0.14662878 3.3417605 pair_coeff @atom:Ca @atom:Br lj/cut/coul/long 0.13601471 3.306125 pair_coeff @atom:Ca @atom:In* lj/cut/coul/long 0.16583124 3.5912125 pair_coeff @atom:Ca @atom:Sn* lj/cut/coul/long 0.16583124 3.5377585 pair_coeff @atom:Ca @atom:Sb* lj/cut/coul/long 0.16583124 3.4843045 pair_coeff @atom:Ca @atom:Te* lj/cut/coul/long 0.16881943 3.430851 pair_coeff @atom:Ca @atom:I lj/cut/coul/long 0.15968719 3.395215 pair_coeff @atom:Ca @atom:Na lj/cut/coul/long 0.15811388 2.947093 pair_coeff @atom:Ca @atom:Ca lj/cut/coul/long 0.05 3.0932 pair_coeff @atom:Fe @atom:H lj/cut/coul/long 0.02891366 3.4455505 pair_coeff @atom:Fe @atom:H_HB lj/cut/coul/long 0.00234521 3.4455505 pair_coeff @atom:Fe @atom:H_B lj/cut/coul/long 0.02891366 3.4455505 pair_coeff @atom:Fe @atom:B* lj/cut/coul/long 0.07228416 3.8130965 pair_coeff @atom:Fe @atom:C* lj/cut/coul/long 0.0723222 3.758835 pair_coeff @atom:Fe @atom:N* lj/cut/coul/long 0.06524569 3.65362 pair_coeff @atom:Fe @atom:O* lj/cut/coul/long 0.07254998 3.5389165 pair_coeff @atom:Fe @atom:F* lj/cut/coul/long 0.06314665 3.56894 pair_coeff @atom:Fe @atom:Al* lj/cut/coul/long 0.13057565 3.9689535 pair_coeff @atom:Fe @atom:Si* lj/cut/coul/long 0.13057565 3.924409 pair_coeff @atom:Fe @atom:P* lj/cut/coul/long 0.13266499 3.870955 pair_coeff @atom:Fe @atom:S* lj/cut/coul/long 0.13266499 3.817501 pair_coeff @atom:Fe @atom:Cl lj/cut/coul/long 0.12482588 3.7819985 pair_coeff @atom:Fe @atom:Ga* lj/cut/coul/long 0.14832397 3.9778625 pair_coeff @atom:Fe @atom:Ge* lj/cut/coul/long 0.14832397 3.924409 pair_coeff @atom:Fe @atom:As* lj/cut/coul/long 0.15016657 3.870955 pair_coeff @atom:Fe @atom:Se* lj/cut/coul/long 0.15378556 3.8175005 pair_coeff @atom:Fe @atom:Br lj/cut/coul/long 0.14265343 3.781865 pair_coeff @atom:Fe @atom:In* lj/cut/coul/long 0.17392527 4.0669525 pair_coeff @atom:Fe @atom:Sn* lj/cut/coul/long 0.17392527 4.0134985 pair_coeff @atom:Fe @atom:Sb* lj/cut/coul/long 0.17392527 3.9600445 pair_coeff @atom:Fe @atom:Te* lj/cut/coul/long 0.17705931 3.906591 pair_coeff @atom:Fe @atom:I lj/cut/coul/long 0.16748134 3.870955 pair_coeff @atom:Fe @atom:Na lj/cut/coul/long 0.16583124 3.422833 pair_coeff @atom:Fe @atom:Ca lj/cut/coul/long 0.05244044 3.56894 pair_coeff @atom:Fe @atom:Fe lj/cut/coul/long 0.055 4.04468 pair_coeff @atom:Zn @atom:H lj/cut/coul/long 0.02891366 3.4455505 pair_coeff @atom:Zn @atom:H_HB lj/cut/coul/long 0.00234521 3.4455505 pair_coeff @atom:Zn @atom:H_B lj/cut/coul/long 0.02891366 3.4455505 pair_coeff @atom:Zn @atom:B* lj/cut/coul/long 0.07228416 3.8130965 pair_coeff @atom:Zn @atom:C* lj/cut/coul/long 0.0723222 3.758835 pair_coeff @atom:Zn @atom:N* lj/cut/coul/long 0.06524569 3.65362 pair_coeff @atom:Zn @atom:O* lj/cut/coul/long 0.07254998 3.5389165 pair_coeff @atom:Zn @atom:F* lj/cut/coul/long 0.06314665 3.56894 pair_coeff @atom:Zn @atom:Al* lj/cut/coul/long 0.13057565 3.9689535 pair_coeff @atom:Zn @atom:Si* lj/cut/coul/long 0.13057565 3.924409 pair_coeff @atom:Zn @atom:P* lj/cut/coul/long 0.13266499 3.870955 pair_coeff @atom:Zn @atom:S* lj/cut/coul/long 0.13266499 3.817501 pair_coeff @atom:Zn @atom:Cl lj/cut/coul/long 0.12482588 3.7819985 pair_coeff @atom:Zn @atom:Ga* lj/cut/coul/long 0.14832397 3.9778625 pair_coeff @atom:Zn @atom:Ge* lj/cut/coul/long 0.14832397 3.924409 pair_coeff @atom:Zn @atom:As* lj/cut/coul/long 0.15016657 3.870955 pair_coeff @atom:Zn @atom:Se* lj/cut/coul/long 0.15378556 3.8175005 pair_coeff @atom:Zn @atom:Br lj/cut/coul/long 0.14265343 3.781865 pair_coeff @atom:Zn @atom:In* lj/cut/coul/long 0.17392527 4.0669525 pair_coeff @atom:Zn @atom:Sn* lj/cut/coul/long 0.17392527 4.0134985 pair_coeff @atom:Zn @atom:Sb* lj/cut/coul/long 0.17392527 3.9600445 pair_coeff @atom:Zn @atom:Te* lj/cut/coul/long 0.17705931 3.906591 pair_coeff @atom:Zn @atom:I lj/cut/coul/long 0.16748134 3.870955 pair_coeff @atom:Zn @atom:Na lj/cut/coul/long 0.16583124 3.422833 pair_coeff @atom:Zn @atom:Ca lj/cut/coul/long 0.05244044 3.56894 pair_coeff @atom:Zn @atom:Fe lj/cut/coul/long 0.055 4.04468 pair_coeff @atom:Zn @atom:Zn lj/cut/coul/long 0.055 4.04468 pair_coeff @atom:C_R1 @atom:H lj/cut/coul/long 0.04539956 3.3074615 pair_coeff @atom:C_R1 @atom:H_HB lj/cut/coul/long 0.00368239 3.3074615 pair_coeff @atom:C_R1 @atom:H_B lj/cut/coul/long 0.04539956 3.3074615 pair_coeff @atom:C_R1 @atom:B* lj/cut/coul/long 0.1134989 3.6750075 pair_coeff @atom:C_R1 @atom:C* lj/cut/coul/long 0.11355862 3.620746 pair_coeff @atom:C_R1 @atom:N* lj/cut/coul/long 0.10244725 3.515531 pair_coeff @atom:C_R1 @atom:O* lj/cut/coul/long 0.11391629 3.4008275 pair_coeff @atom:C_R1 @atom:F* lj/cut/coul/long 0.0991514 3.430851 pair_coeff @atom:C_R1 @atom:Al* lj/cut/coul/long 0.20502683 3.8308645 pair_coeff @atom:C_R1 @atom:Si* lj/cut/coul/long 0.20502683 3.78632 pair_coeff @atom:C_R1 @atom:P* lj/cut/coul/long 0.20830747 3.732866 pair_coeff @atom:C_R1 @atom:S* lj/cut/coul/long 0.20830747 3.679412 pair_coeff @atom:C_R1 @atom:Cl lj/cut/coul/long 0.19599867 3.6439095 pair_coeff @atom:C_R1 @atom:Ga* lj/cut/coul/long 0.23289483 3.8397735 pair_coeff @atom:C_R1 @atom:Ge* lj/cut/coul/long 0.23289483 3.78632 pair_coeff @atom:C_R1 @atom:As* lj/cut/coul/long 0.23578804 3.732866 pair_coeff @atom:C_R1 @atom:Se* lj/cut/coul/long 0.2414705 3.6794115 pair_coeff @atom:C_R1 @atom:Br lj/cut/coul/long 0.22399107 3.643776 pair_coeff @atom:C_R1 @atom:In* lj/cut/coul/long 0.27309339 3.9288635 pair_coeff @atom:C_R1 @atom:Sn* lj/cut/coul/long 0.27309339 3.8754095 pair_coeff @atom:C_R1 @atom:Sb* lj/cut/coul/long 0.27309339 3.8219555 pair_coeff @atom:C_R1 @atom:Te* lj/cut/coul/long 0.27801439 3.768502 pair_coeff @atom:C_R1 @atom:I lj/cut/coul/long 0.26297528 3.732866 pair_coeff @atom:C_R1 @atom:Na lj/cut/coul/long 0.26038433 3.284744 pair_coeff @atom:C_R1 @atom:Ca lj/cut/coul/long 0.08234076 3.430851 pair_coeff @atom:C_R1 @atom:Fe lj/cut/coul/long 0.08635971 3.906591 pair_coeff @atom:C_R1 @atom:Zn lj/cut/coul/long 0.08635971 3.906591 pair_coeff @atom:C_R1 @atom:C_R1 lj/cut/coul/long 0.1356 3.768502 pair_coeff @atom:C_34 @atom:H lj/cut/coul/long 0.06770761 3.3105795 pair_coeff @atom:C_34 @atom:H_HB lj/cut/coul/long 0.00549181 3.3105795 pair_coeff @atom:C_34 @atom:H_B lj/cut/coul/long 0.06770761 3.3105795 pair_coeff @atom:C_34 @atom:B* lj/cut/coul/long 0.16926902 3.6781255 pair_coeff @atom:C_34 @atom:C* lj/cut/coul/long 0.16935808 3.623864 pair_coeff @atom:C_34 @atom:N* lj/cut/coul/long 0.15278691 3.518649 pair_coeff @atom:C_34 @atom:O* lj/cut/coul/long 0.16989149 3.4039455 pair_coeff @atom:C_34 @atom:F* lj/cut/coul/long 0.14787157 3.433969 pair_coeff @atom:C_34 @atom:Al* lj/cut/coul/long 0.30577116 3.8339825 pair_coeff @atom:C_34 @atom:Si* lj/cut/coul/long 0.30577116 3.789438 pair_coeff @atom:C_34 @atom:P* lj/cut/coul/long 0.31066381 3.735984 pair_coeff @atom:C_34 @atom:S* lj/cut/coul/long 0.31066381 3.68253 pair_coeff @atom:C_34 @atom:Cl lj/cut/coul/long 0.29230683 3.6470275 pair_coeff @atom:C_34 @atom:Ga* lj/cut/coul/long 0.34733269 3.8428915 pair_coeff @atom:C_34 @atom:Ge* lj/cut/coul/long 0.34733269 3.789438 pair_coeff @atom:C_34 @atom:As* lj/cut/coul/long 0.35164755 3.735984 pair_coeff @atom:C_34 @atom:Se* lj/cut/coul/long 0.3601222 3.6825295 pair_coeff @atom:C_34 @atom:Br lj/cut/coul/long 0.33405389 3.646894 pair_coeff @atom:C_34 @atom:In* lj/cut/coul/long 0.40728368 3.9319815 pair_coeff @atom:C_34 @atom:Sn* lj/cut/coul/long 0.40728368 3.8785275 pair_coeff @atom:C_34 @atom:Sb* lj/cut/coul/long 0.40728368 3.8250735 pair_coeff @atom:C_34 @atom:Te* lj/cut/coul/long 0.41462272 3.77162 pair_coeff @atom:C_34 @atom:I lj/cut/coul/long 0.39219383 3.735984 pair_coeff @atom:C_34 @atom:Na lj/cut/coul/long 0.38832976 3.287862 pair_coeff @atom:C_34 @atom:Ca lj/cut/coul/long 0.12280065 3.433969 pair_coeff @atom:C_34 @atom:Fe lj/cut/coul/long 0.12879441 3.909709 pair_coeff @atom:C_34 @atom:Zn lj/cut/coul/long 0.12879441 3.909709 pair_coeff @atom:C_34 @atom:C_R1 lj/cut/coul/long 0.20222997 3.77162 pair_coeff @atom:C_34 @atom:C_34 lj/cut/coul/long 0.3016 3.774738 pair_coeff @atom:C_33 @atom:H lj/cut/coul/long 0.06164414 3.2728945 pair_coeff @atom:C_33 @atom:H_HB lj/cut/coul/long 0.005 3.2728945 pair_coeff @atom:C_33 @atom:H_B lj/cut/coul/long 0.06164414 3.2728945 pair_coeff @atom:C_33 @atom:B* lj/cut/coul/long 0.15411035 3.6404405 pair_coeff @atom:C_33 @atom:C* lj/cut/coul/long 0.15419144 3.586179 pair_coeff @atom:C_33 @atom:N* lj/cut/coul/long 0.13910428 3.480964 pair_coeff @atom:C_33 @atom:O* lj/cut/coul/long 0.15467708 3.3662605 pair_coeff @atom:C_33 @atom:F* lj/cut/coul/long 0.13462912 3.396284 pair_coeff @atom:C_33 @atom:Al* lj/cut/coul/long 0.27838822 3.7962975 pair_coeff @atom:C_33 @atom:Si* lj/cut/coul/long 0.27838822 3.751753 pair_coeff @atom:C_33 @atom:P* lj/cut/coul/long 0.28284271 3.698299 pair_coeff @atom:C_33 @atom:S* lj/cut/coul/long 0.28284271 3.644845 pair_coeff @atom:C_33 @atom:Cl lj/cut/coul/long 0.26612967 3.6093425 pair_coeff @atom:C_33 @atom:Ga* lj/cut/coul/long 0.31622777 3.8052065 pair_coeff @atom:C_33 @atom:Ge* lj/cut/coul/long 0.31622777 3.751753 pair_coeff @atom:C_33 @atom:As* lj/cut/coul/long 0.32015621 3.698299 pair_coeff @atom:C_33 @atom:Se* lj/cut/coul/long 0.32787193 3.6448445 pair_coeff @atom:C_33 @atom:Br lj/cut/coul/long 0.30413813 3.609209 pair_coeff @atom:C_33 @atom:In* lj/cut/coul/long 0.37080992 3.8942965 pair_coeff @atom:C_33 @atom:Sn* lj/cut/coul/long 0.37080992 3.8408425 pair_coeff @atom:C_33 @atom:Sb* lj/cut/coul/long 0.37080992 3.7873885 pair_coeff @atom:C_33 @atom:Te* lj/cut/coul/long 0.37749172 3.733935 pair_coeff @atom:C_33 @atom:I lj/cut/coul/long 0.35707142 3.698299 pair_coeff @atom:C_33 @atom:Na lj/cut/coul/long 0.35355339 3.250177 pair_coeff @atom:C_33 @atom:Ca lj/cut/coul/long 0.1118034 3.396284 pair_coeff @atom:C_33 @atom:Fe lj/cut/coul/long 0.11726039 3.872024 pair_coeff @atom:C_33 @atom:Zn lj/cut/coul/long 0.11726039 3.872024 pair_coeff @atom:C_33 @atom:C_R1 lj/cut/coul/long 0.18411953 3.733935 pair_coeff @atom:C_33 @atom:C_34 lj/cut/coul/long 0.2745906 3.737053 pair_coeff @atom:C_33 @atom:C_33 lj/cut/coul/long 0.25 3.699368 pair_coeff @atom:C_32 @atom:H lj/cut/coul/long 0.05491521 3.235165 pair_coeff @atom:C_32 @atom:H_HB lj/cut/coul/long 0.00445421 3.235165 pair_coeff @atom:C_32 @atom:H_B lj/cut/coul/long 0.05491521 3.235165 pair_coeff @atom:C_32 @atom:B* lj/cut/coul/long 0.13728802 3.602711 pair_coeff @atom:C_32 @atom:C* lj/cut/coul/long 0.13736026 3.5484495 pair_coeff @atom:C_32 @atom:N* lj/cut/coul/long 0.12391997 3.4432345 pair_coeff @atom:C_32 @atom:O* lj/cut/coul/long 0.13779289 3.328531 pair_coeff @atom:C_32 @atom:F* lj/cut/coul/long 0.11993331 3.3585545 pair_coeff @atom:C_32 @atom:Al* lj/cut/coul/long 0.248 3.758568 pair_coeff @atom:C_32 @atom:Si* lj/cut/coul/long 0.248 3.7140235 pair_coeff @atom:C_32 @atom:P* lj/cut/coul/long 0.25196825 3.6605695 pair_coeff @atom:C_32 @atom:S* lj/cut/coul/long 0.25196825 3.6071155 pair_coeff @atom:C_32 @atom:Cl lj/cut/coul/long 0.23707956 3.571613 pair_coeff @atom:C_32 @atom:Ga* lj/cut/coul/long 0.28170907 3.767477 pair_coeff @atom:C_32 @atom:Ge* lj/cut/coul/long 0.28170907 3.7140235 pair_coeff @atom:C_32 @atom:As* lj/cut/coul/long 0.2852087 3.6605695 pair_coeff @atom:C_32 @atom:Se* lj/cut/coul/long 0.29208218 3.607115 pair_coeff @atom:C_32 @atom:Br lj/cut/coul/long 0.27093911 3.5714795 pair_coeff @atom:C_32 @atom:In* lj/cut/coul/long 0.33033317 3.856567 pair_coeff @atom:C_32 @atom:Sn* lj/cut/coul/long 0.33033317 3.803113 pair_coeff @atom:C_32 @atom:Sb* lj/cut/coul/long 0.33033317 3.749659 pair_coeff @atom:C_32 @atom:Te* lj/cut/coul/long 0.33628559 3.6962055 pair_coeff @atom:C_32 @atom:I lj/cut/coul/long 0.31809433 3.6605695 pair_coeff @atom:C_32 @atom:Na lj/cut/coul/long 0.31496031 3.2124475 pair_coeff @atom:C_32 @atom:Ca lj/cut/coul/long 0.0995992 3.3585545 pair_coeff @atom:C_32 @atom:Fe lj/cut/coul/long 0.10446052 3.8342945 pair_coeff @atom:C_32 @atom:Zn lj/cut/coul/long 0.10446052 3.8342945 pair_coeff @atom:C_32 @atom:C_R1 lj/cut/coul/long 0.16402146 3.6962055 pair_coeff @atom:C_32 @atom:C_34 lj/cut/coul/long 0.24461693 3.6993235 pair_coeff @atom:C_32 @atom:C_33 lj/cut/coul/long 0.22271057 3.6616385 pair_coeff @atom:C_32 @atom:C_32 lj/cut/coul/long 0.1984 3.623909 pair_coeff @atom:C_31 @atom:H lj/cut/coul/long 0.04722118 3.1974355 pair_coeff @atom:C_31 @atom:H_HB lj/cut/coul/long 0.00383014 3.1974355 pair_coeff @atom:C_31 @atom:H_B lj/cut/coul/long 0.04722118 3.1974355 pair_coeff @atom:C_31 @atom:B* lj/cut/coul/long 0.11805295 3.5649815 pair_coeff @atom:C_31 @atom:C* lj/cut/coul/long 0.11811507 3.51072 pair_coeff @atom:C_31 @atom:N* lj/cut/coul/long 0.10655787 3.405505 pair_coeff @atom:C_31 @atom:O* lj/cut/coul/long 0.11848709 3.2908015 pair_coeff @atom:C_31 @atom:F* lj/cut/coul/long 0.10312977 3.320825 pair_coeff @atom:C_31 @atom:Al* lj/cut/coul/long 0.21325337 3.7208385 pair_coeff @atom:C_31 @atom:Si* lj/cut/coul/long 0.21325337 3.676294 pair_coeff @atom:C_31 @atom:P* lj/cut/coul/long 0.21666564 3.62284 pair_coeff @atom:C_31 @atom:S* lj/cut/coul/long 0.21666564 3.569386 pair_coeff @atom:C_31 @atom:Cl lj/cut/coul/long 0.20386297 3.5338835 pair_coeff @atom:C_31 @atom:Ga* lj/cut/coul/long 0.24223955 3.7297475 pair_coeff @atom:C_31 @atom:Ge* lj/cut/coul/long 0.24223955 3.676294 pair_coeff @atom:C_31 @atom:As* lj/cut/coul/long 0.24524885 3.62284 pair_coeff @atom:C_31 @atom:Se* lj/cut/coul/long 0.25115931 3.5693855 pair_coeff @atom:C_31 @atom:Br lj/cut/coul/long 0.23297854 3.53375 pair_coeff @atom:C_31 @atom:In* lj/cut/coul/long 0.28405105 3.8188375 pair_coeff @atom:C_31 @atom:Sn* lj/cut/coul/long 0.28405105 3.7653835 pair_coeff @atom:C_31 @atom:Sb* lj/cut/coul/long 0.28405105 3.7119295 pair_coeff @atom:C_31 @atom:Te* lj/cut/coul/long 0.2891695 3.658476 pair_coeff @atom:C_31 @atom:I lj/cut/coul/long 0.27352696 3.62284 pair_coeff @atom:C_31 @atom:Na lj/cut/coul/long 0.27083205 3.174718 pair_coeff @atom:C_31 @atom:Ca lj/cut/coul/long 0.08564461 3.320825 pair_coeff @atom:C_31 @atom:Fe lj/cut/coul/long 0.08982483 3.796565 pair_coeff @atom:C_31 @atom:Zn lj/cut/coul/long 0.08982483 3.796565 pair_coeff @atom:C_31 @atom:C_R1 lj/cut/coul/long 0.14104085 3.658476 pair_coeff @atom:C_31 @atom:C_34 lj/cut/coul/long 0.21034429 3.661594 pair_coeff @atom:C_31 @atom:C_33 lj/cut/coul/long 0.19150718 3.623909 pair_coeff @atom:C_31 @atom:C_32 lj/cut/coul/long 0.1706027 3.5861795 pair_coeff @atom:C_31 @atom:C_31 lj/cut/coul/long 0.1467 3.54845 pair_coeff @atom:*_hd @atom:*_hd hbond/dreiding/lj @atom:H_HB i 4.0 2.75 4 pair_coeff @atom:*_hd @atom:*_hd hbond/dreiding/lj @atom:H_HB j 4.0 2.75 4 pair_coeff @atom:*_hd @atom:*_ha hbond/dreiding/lj @atom:H_HB i 4.0 2.75 4 } # End of 2-body (non-bonded) interactions # Bonded Data by Type: write_once("Data Bonds By Type") { @bond:H-H @atom:H @atom:H @bond:H_HB-H @atom:H_HB @atom:H @bond:H_HB-H_HB @atom:H_HB @atom:H_HB @bond:C_2-H @atom:C_2 @atom:H @bond:C_2-H_HB @atom:C_2 @atom:H_HB @bond:C_2-C_2 @atom:C_2 @atom:C_2 @bond:C_2_b1-H @atom:C_2_b1 @atom:H @bond:C_2_b1-H_HB @atom:C_2_b1 @atom:H_HB @bond:C_2_b1-C_2 @atom:C_2_b1 @atom:C_2 @bond:C_2_b1-C_2_b1 @atom:C_2_b1 @atom:C_2_b1 @bond:C_2_b2-H @atom:C_2_b2 @atom:H @bond:C_2_b2-H_HB @atom:C_2_b2 @atom:H_HB @bond:C_2_b2-C_2 @atom:C_2_b2 @atom:C_2 @bond:C_2_b2-C_2_b1 @atom:C_2_b2 @atom:C_2_b1 @bond:C_2_b2-C_2_b2 @atom:C_2_b2 @atom:C_2_b2 @bond:C_1-H @atom:C_1 @atom:H @bond:C_1-H_HB @atom:C_1 @atom:H_HB @bond:C_1-C_2 @atom:C_1 @atom:C_2 @bond:C_1-C_2_b1 @atom:C_1 @atom:C_2_b1 @bond:C_1-C_2_b2 @atom:C_1 @atom:C_2_b2 @bond:C_1-C_1 @atom:C_1 @atom:C_1 @bond:C_1_b1-H @atom:C_1_b1 @atom:H @bond:C_1_b1-H_HB @atom:C_1_b1 @atom:H_HB @bond:C_1_b1-C_2 @atom:C_1_b1 @atom:C_2 @bond:C_1_b1-C_2_b1 @atom:C_1_b1 @atom:C_2_b1 @bond:C_1_b1-C_2_b2 @atom:C_1_b1 @atom:C_2_b2 @bond:C_1_b1-C_1 @atom:C_1_b1 @atom:C_1 @bond:C_1_b1-C_1_b1 @atom:C_1_b1 @atom:C_1_b1 @bond:H_B-H @atom:H_B @atom:H @bond:H_B-H_HB @atom:H_B @atom:H_HB @bond:H_B-C_2 @atom:H_B @atom:C_2 @bond:H_B-C_2_b1 @atom:H_B @atom:C_2_b1 @bond:H_B-C_2_b2 @atom:H_B @atom:C_2_b2 @bond:H_B-C_1 @atom:H_B @atom:C_1 @bond:H_B-C_1_b1 @atom:H_B @atom:C_1_b1 @bond:H_B-H_B @atom:H_B @atom:H_B @bond:B_3-H @atom:B_3 @atom:H @bond:B_3-H_HB @atom:B_3 @atom:H_HB @bond:B_3-C_2 @atom:B_3 @atom:C_2 @bond:B_3-C_2_b1 @atom:B_3 @atom:C_2_b1 @bond:B_3-C_2_b2 @atom:B_3 @atom:C_2_b2 @bond:B_3-C_1 @atom:B_3 @atom:C_1 @bond:B_3-C_1_b1 @atom:B_3 @atom:C_1_b1 @bond:B_3-H_B @atom:B_3 @atom:H_B @bond:B_3-B_3 @atom:B_3 @atom:B_3 @bond:Cl-H @atom:Cl @atom:H @bond:Cl-H_HB @atom:Cl @atom:H_HB @bond:Cl-C_2 @atom:Cl @atom:C_2 @bond:Cl-C_2_b1 @atom:Cl @atom:C_2_b1 @bond:Cl-C_2_b2 @atom:Cl @atom:C_2_b2 @bond:Cl-C_1 @atom:Cl @atom:C_1 @bond:Cl-C_1_b1 @atom:Cl @atom:C_1_b1 @bond:Cl-H_B @atom:Cl @atom:H_B @bond:Cl-B_3 @atom:Cl @atom:B_3 @bond:Cl-Cl @atom:Cl @atom:Cl @bond:Br-H @atom:Br @atom:H @bond:Br-H_HB @atom:Br @atom:H_HB @bond:Br-C_2 @atom:Br @atom:C_2 @bond:Br-C_2_b1 @atom:Br @atom:C_2_b1 @bond:Br-C_2_b2 @atom:Br @atom:C_2_b2 @bond:Br-C_1 @atom:Br @atom:C_1 @bond:Br-C_1_b1 @atom:Br @atom:C_1_b1 @bond:Br-H_B @atom:Br @atom:H_B @bond:Br-B_3 @atom:Br @atom:B_3 @bond:Br-Cl @atom:Br @atom:Cl @bond:Br-Br @atom:Br @atom:Br @bond:I-H @atom:I @atom:H @bond:I-H_HB @atom:I @atom:H_HB @bond:I-C_2 @atom:I @atom:C_2 @bond:I-C_2_b1 @atom:I @atom:C_2_b1 @bond:I-C_2_b2 @atom:I @atom:C_2_b2 @bond:I-C_1 @atom:I @atom:C_1 @bond:I-C_1_b1 @atom:I @atom:C_1_b1 @bond:I-H_B @atom:I @atom:H_B @bond:I-B_3 @atom:I @atom:B_3 @bond:I-Cl @atom:I @atom:Cl @bond:I-Br @atom:I @atom:Br @bond:I-I @atom:I @atom:I @bond:Si_3-H @atom:Si_3 @atom:H @bond:Si_3-H_HB @atom:Si_3 @atom:H_HB @bond:Si_3-C_2 @atom:Si_3 @atom:C_2 @bond:Si_3-C_2_b1 @atom:Si_3 @atom:C_2_b1 @bond:Si_3-C_2_b2 @atom:Si_3 @atom:C_2_b2 @bond:Si_3-C_1 @atom:Si_3 @atom:C_1 @bond:Si_3-C_1_b1 @atom:Si_3 @atom:C_1_b1 @bond:Si_3-H_B @atom:Si_3 @atom:H_B @bond:Si_3-B_3 @atom:Si_3 @atom:B_3 @bond:Si_3-Cl @atom:Si_3 @atom:Cl @bond:Si_3-Br @atom:Si_3 @atom:Br @bond:Si_3-I @atom:Si_3 @atom:I @bond:Si_3-Si_3 @atom:Si_3 @atom:Si_3 @bond:S_3-H @atom:S_3 @atom:H @bond:S_3-H_HB @atom:S_3 @atom:H_HB @bond:S_3-C_2 @atom:S_3 @atom:C_2 @bond:S_3-C_2_b1 @atom:S_3 @atom:C_2_b1 @bond:S_3-C_2_b2 @atom:S_3 @atom:C_2_b2 @bond:S_3-C_1 @atom:S_3 @atom:C_1 @bond:S_3-C_1_b1 @atom:S_3 @atom:C_1_b1 @bond:S_3-H_B @atom:S_3 @atom:H_B @bond:S_3-B_3 @atom:S_3 @atom:B_3 @bond:S_3-Cl @atom:S_3 @atom:Cl @bond:S_3-Br @atom:S_3 @atom:Br @bond:S_3-I @atom:S_3 @atom:I @bond:S_3-Si_3 @atom:S_3 @atom:Si_3 @bond:S_3-S_3 @atom:S_3 @atom:S_3 @bond:Ga_3-H @atom:Ga_3 @atom:H @bond:Ga_3-H_HB @atom:Ga_3 @atom:H_HB @bond:Ga_3-C_2 @atom:Ga_3 @atom:C_2 @bond:Ga_3-C_2_b1 @atom:Ga_3 @atom:C_2_b1 @bond:Ga_3-C_2_b2 @atom:Ga_3 @atom:C_2_b2 @bond:Ga_3-C_1 @atom:Ga_3 @atom:C_1 @bond:Ga_3-C_1_b1 @atom:Ga_3 @atom:C_1_b1 @bond:Ga_3-H_B @atom:Ga_3 @atom:H_B @bond:Ga_3-B_3 @atom:Ga_3 @atom:B_3 @bond:Ga_3-Cl @atom:Ga_3 @atom:Cl @bond:Ga_3-Br @atom:Ga_3 @atom:Br @bond:Ga_3-I @atom:Ga_3 @atom:I @bond:Ga_3-Si_3 @atom:Ga_3 @atom:Si_3 @bond:Ga_3-S_3 @atom:Ga_3 @atom:S_3 @bond:Ga_3-Ga_3 @atom:Ga_3 @atom:Ga_3 @bond:Na-H @atom:Na @atom:H @bond:Na-H_HB @atom:Na @atom:H_HB @bond:Na-C_2 @atom:Na @atom:C_2 @bond:Na-C_2_b1 @atom:Na @atom:C_2_b1 @bond:Na-C_2_b2 @atom:Na @atom:C_2_b2 @bond:Na-C_1 @atom:Na @atom:C_1 @bond:Na-C_1_b1 @atom:Na @atom:C_1_b1 @bond:Na-H_B @atom:Na @atom:H_B @bond:Na-B_3 @atom:Na @atom:B_3 @bond:Na-Cl @atom:Na @atom:Cl @bond:Na-Br @atom:Na @atom:Br @bond:Na-I @atom:Na @atom:I @bond:Na-Si_3 @atom:Na @atom:Si_3 @bond:Na-S_3 @atom:Na @atom:S_3 @bond:Na-Ga_3 @atom:Na @atom:Ga_3 @bond:Na-Na @atom:Na @atom:Na @bond:Ca-H @atom:Ca @atom:H @bond:Ca-H_HB @atom:Ca @atom:H_HB @bond:Ca-C_2 @atom:Ca @atom:C_2 @bond:Ca-C_2_b1 @atom:Ca @atom:C_2_b1 @bond:Ca-C_2_b2 @atom:Ca @atom:C_2_b2 @bond:Ca-C_1 @atom:Ca @atom:C_1 @bond:Ca-C_1_b1 @atom:Ca @atom:C_1_b1 @bond:Ca-H_B @atom:Ca @atom:H_B @bond:Ca-B_3 @atom:Ca @atom:B_3 @bond:Ca-Cl @atom:Ca @atom:Cl @bond:Ca-Br @atom:Ca @atom:Br @bond:Ca-I @atom:Ca @atom:I @bond:Ca-Si_3 @atom:Ca @atom:Si_3 @bond:Ca-S_3 @atom:Ca @atom:S_3 @bond:Ca-Ga_3 @atom:Ca @atom:Ga_3 @bond:Ca-Na @atom:Ca @atom:Na @bond:Ca-Ca @atom:Ca @atom:Ca @bond:Fe-H @atom:Fe @atom:H @bond:Fe-H_HB @atom:Fe @atom:H_HB @bond:Fe-C_2 @atom:Fe @atom:C_2 @bond:Fe-C_2_b1 @atom:Fe @atom:C_2_b1 @bond:Fe-C_2_b2 @atom:Fe @atom:C_2_b2 @bond:Fe-C_1 @atom:Fe @atom:C_1 @bond:Fe-C_1_b1 @atom:Fe @atom:C_1_b1 @bond:Fe-H_B @atom:Fe @atom:H_B @bond:Fe-B_3 @atom:Fe @atom:B_3 @bond:Fe-Cl @atom:Fe @atom:Cl @bond:Fe-Br @atom:Fe @atom:Br @bond:Fe-I @atom:Fe @atom:I @bond:Fe-Si_3 @atom:Fe @atom:Si_3 @bond:Fe-S_3 @atom:Fe @atom:S_3 @bond:Fe-Ga_3 @atom:Fe @atom:Ga_3 @bond:Fe-Na @atom:Fe @atom:Na @bond:Fe-Ca @atom:Fe @atom:Ca @bond:Fe-Fe @atom:Fe @atom:Fe @bond:Zn-H @atom:Zn @atom:H @bond:Zn-H_HB @atom:Zn @atom:H_HB @bond:Zn-C_2 @atom:Zn @atom:C_2 @bond:Zn-C_2_b1 @atom:Zn @atom:C_2_b1 @bond:Zn-C_2_b2 @atom:Zn @atom:C_2_b2 @bond:Zn-C_1 @atom:Zn @atom:C_1 @bond:Zn-C_1_b1 @atom:Zn @atom:C_1_b1 @bond:Zn-H_B @atom:Zn @atom:H_B @bond:Zn-B_3 @atom:Zn @atom:B_3 @bond:Zn-Cl @atom:Zn @atom:Cl @bond:Zn-Br @atom:Zn @atom:Br @bond:Zn-I @atom:Zn @atom:I @bond:Zn-Si_3 @atom:Zn @atom:Si_3 @bond:Zn-S_3 @atom:Zn @atom:S_3 @bond:Zn-Ga_3 @atom:Zn @atom:Ga_3 @bond:Zn-Na @atom:Zn @atom:Na @bond:Zn-Ca @atom:Zn @atom:Ca @bond:Zn-Fe @atom:Zn @atom:Fe @bond:Zn-Zn @atom:Zn @atom:Zn @bond:C_3w-H @atom:C_3* @atom:H @bond:C_3w-H_HB @atom:C_3* @atom:H_HB @bond:C_3w-C_2 @atom:C_3* @atom:C_2 @bond:C_3w-C_2_b1 @atom:C_3* @atom:C_2_b1 @bond:C_3w-C_2_b2 @atom:C_3* @atom:C_2_b2 @bond:C_3w-C_1 @atom:C_3* @atom:C_1 @bond:C_3w-C_1_b1 @atom:C_3* @atom:C_1_b1 @bond:C_3w-H_B @atom:C_3* @atom:H_B @bond:C_3w-B_3 @atom:C_3* @atom:B_3 @bond:C_3w-Cl @atom:C_3* @atom:Cl @bond:C_3w-Br @atom:C_3* @atom:Br @bond:C_3w-I @atom:C_3* @atom:I @bond:C_3w-Si_3 @atom:C_3* @atom:Si_3 @bond:C_3w-S_3 @atom:C_3* @atom:S_3 @bond:C_3w-Ga_3 @atom:C_3* @atom:Ga_3 @bond:C_3w-Na @atom:C_3* @atom:Na @bond:C_3w-Ca @atom:C_3* @atom:Ca @bond:C_3w-Fe @atom:C_3* @atom:Fe @bond:C_3w-Zn @atom:C_3* @atom:Zn @bond:C_3w-C_3w @atom:C_3* @atom:C_3* @bond:C_Rw-H @atom:C_R* @atom:H @bond:C_Rw-H_HB @atom:C_R* @atom:H_HB @bond:C_Rw-C_2 @atom:C_R* @atom:C_2 @bond:C_Rw-C_2_b1 @atom:C_R* @atom:C_2_b1 @bond:C_Rw-C_2_b2 @atom:C_R* @atom:C_2_b2 @bond:C_Rw-C_1 @atom:C_R* @atom:C_1 @bond:C_Rw-C_1_b1 @atom:C_R* @atom:C_1_b1 @bond:C_Rw-H_B @atom:C_R* @atom:H_B @bond:C_Rw-B_3 @atom:C_R* @atom:B_3 @bond:C_Rw-Cl @atom:C_R* @atom:Cl @bond:C_Rw-Br @atom:C_R* @atom:Br @bond:C_Rw-I @atom:C_R* @atom:I @bond:C_Rw-Si_3 @atom:C_R* @atom:Si_3 @bond:C_Rw-S_3 @atom:C_R* @atom:S_3 @bond:C_Rw-Ga_3 @atom:C_R* @atom:Ga_3 @bond:C_Rw-Na @atom:C_R* @atom:Na @bond:C_Rw-Ca @atom:C_R* @atom:Ca @bond:C_Rw-Fe @atom:C_R* @atom:Fe @bond:C_Rw-Zn @atom:C_R* @atom:Zn @bond:C_Rw-C_3w @atom:C_R* @atom:C_3* @bond:C_Rw-C_Rw @atom:C_R* @atom:C_R* @bond:C_Rw_b1-H @atom:C_R*_b1 @atom:H @bond:C_Rw_b1-H_HB @atom:C_R*_b1 @atom:H_HB @bond:C_Rw_b1-C_2 @atom:C_R*_b1 @atom:C_2 @bond:C_Rw_b1-C_2_b1 @atom:C_R*_b1 @atom:C_2_b1 @bond:C_Rw_b1-C_2_b2 @atom:C_R*_b1 @atom:C_2_b2 @bond:C_Rw_b1-C_1 @atom:C_R*_b1 @atom:C_1 @bond:C_Rw_b1-C_1_b1 @atom:C_R*_b1 @atom:C_1_b1 @bond:C_Rw_b1-H_B @atom:C_R*_b1 @atom:H_B @bond:C_Rw_b1-B_3 @atom:C_R*_b1 @atom:B_3 @bond:C_Rw_b1-Cl @atom:C_R*_b1 @atom:Cl @bond:C_Rw_b1-Br @atom:C_R*_b1 @atom:Br @bond:C_Rw_b1-I @atom:C_R*_b1 @atom:I @bond:C_Rw_b1-Si_3 @atom:C_R*_b1 @atom:Si_3 @bond:C_Rw_b1-S_3 @atom:C_R*_b1 @atom:S_3 @bond:C_Rw_b1-Ga_3 @atom:C_R*_b1 @atom:Ga_3 @bond:C_Rw_b1-Na @atom:C_R*_b1 @atom:Na @bond:C_Rw_b1-Ca @atom:C_R*_b1 @atom:Ca @bond:C_Rw_b1-Fe @atom:C_R*_b1 @atom:Fe @bond:C_Rw_b1-Zn @atom:C_R*_b1 @atom:Zn @bond:C_Rw_b1-C_3w @atom:C_R*_b1 @atom:C_3* @bond:C_Rw_b1-C_Rw @atom:C_R*_b1 @atom:C_R* @bond:C_Rw_b1-C_Rw_b1 @atom:C_R*_b1 @atom:C_R*_b1 @bond:N_3w-H @atom:N_3* @atom:H @bond:N_3w-H_HB @atom:N_3* @atom:H_HB @bond:N_3w-C_2 @atom:N_3* @atom:C_2 @bond:N_3w-C_2_b1 @atom:N_3* @atom:C_2_b1 @bond:N_3w-C_2_b2 @atom:N_3* @atom:C_2_b2 @bond:N_3w-C_1 @atom:N_3* @atom:C_1 @bond:N_3w-C_1_b1 @atom:N_3* @atom:C_1_b1 @bond:N_3w-H_B @atom:N_3* @atom:H_B @bond:N_3w-B_3 @atom:N_3* @atom:B_3 @bond:N_3w-Cl @atom:N_3* @atom:Cl @bond:N_3w-Br @atom:N_3* @atom:Br @bond:N_3w-I @atom:N_3* @atom:I @bond:N_3w-Si_3 @atom:N_3* @atom:Si_3 @bond:N_3w-S_3 @atom:N_3* @atom:S_3 @bond:N_3w-Ga_3 @atom:N_3* @atom:Ga_3 @bond:N_3w-Na @atom:N_3* @atom:Na @bond:N_3w-Ca @atom:N_3* @atom:Ca @bond:N_3w-Fe @atom:N_3* @atom:Fe @bond:N_3w-Zn @atom:N_3* @atom:Zn @bond:N_3w-C_3w @atom:N_3* @atom:C_3* @bond:N_3w-C_Rw @atom:N_3* @atom:C_R* @bond:N_3w-C_Rw_b1 @atom:N_3* @atom:C_R*_b1 @bond:N_3w-N_3w @atom:N_3* @atom:N_3* @bond:N_Rw-H @atom:N_R* @atom:H @bond:N_Rw-H_HB @atom:N_R* @atom:H_HB @bond:N_Rw-C_2 @atom:N_R* @atom:C_2 @bond:N_Rw-C_2_b1 @atom:N_R* @atom:C_2_b1 @bond:N_Rw-C_2_b2 @atom:N_R* @atom:C_2_b2 @bond:N_Rw-C_1 @atom:N_R* @atom:C_1 @bond:N_Rw-C_1_b1 @atom:N_R* @atom:C_1_b1 @bond:N_Rw-H_B @atom:N_R* @atom:H_B @bond:N_Rw-B_3 @atom:N_R* @atom:B_3 @bond:N_Rw-Cl @atom:N_R* @atom:Cl @bond:N_Rw-Br @atom:N_R* @atom:Br @bond:N_Rw-I @atom:N_R* @atom:I @bond:N_Rw-Si_3 @atom:N_R* @atom:Si_3 @bond:N_Rw-S_3 @atom:N_R* @atom:S_3 @bond:N_Rw-Ga_3 @atom:N_R* @atom:Ga_3 @bond:N_Rw-Na @atom:N_R* @atom:Na @bond:N_Rw-Ca @atom:N_R* @atom:Ca @bond:N_Rw-Fe @atom:N_R* @atom:Fe @bond:N_Rw-Zn @atom:N_R* @atom:Zn @bond:N_Rw-C_3w @atom:N_R* @atom:C_3* @bond:N_Rw-C_Rw @atom:N_R* @atom:C_R* @bond:N_Rw-C_Rw_b1 @atom:N_R* @atom:C_R*_b1 @bond:N_Rw-N_3w @atom:N_R* @atom:N_3* @bond:N_Rw-N_Rw @atom:N_R* @atom:N_R* @bond:N_R_b1w-H @atom:N_R_b1* @atom:H @bond:N_R_b1w-H_HB @atom:N_R_b1* @atom:H_HB @bond:N_R_b1w-C_2 @atom:N_R_b1* @atom:C_2 @bond:N_R_b1w-C_2_b1 @atom:N_R_b1* @atom:C_2_b1 @bond:N_R_b1w-C_2_b2 @atom:N_R_b1* @atom:C_2_b2 @bond:N_R_b1w-C_1 @atom:N_R_b1* @atom:C_1 @bond:N_R_b1w-C_1_b1 @atom:N_R_b1* @atom:C_1_b1 @bond:N_R_b1w-H_B @atom:N_R_b1* @atom:H_B @bond:N_R_b1w-B_3 @atom:N_R_b1* @atom:B_3 @bond:N_R_b1w-Cl @atom:N_R_b1* @atom:Cl @bond:N_R_b1w-Br @atom:N_R_b1* @atom:Br @bond:N_R_b1w-I @atom:N_R_b1* @atom:I @bond:N_R_b1w-Si_3 @atom:N_R_b1* @atom:Si_3 @bond:N_R_b1w-S_3 @atom:N_R_b1* @atom:S_3 @bond:N_R_b1w-Ga_3 @atom:N_R_b1* @atom:Ga_3 @bond:N_R_b1w-Na @atom:N_R_b1* @atom:Na @bond:N_R_b1w-Ca @atom:N_R_b1* @atom:Ca @bond:N_R_b1w-Fe @atom:N_R_b1* @atom:Fe @bond:N_R_b1w-Zn @atom:N_R_b1* @atom:Zn @bond:N_R_b1w-C_3w @atom:N_R_b1* @atom:C_3* @bond:N_R_b1w-C_Rw @atom:N_R_b1* @atom:C_R* @bond:N_R_b1w-C_Rw_b1 @atom:N_R_b1* @atom:C_R*_b1 @bond:N_R_b1w-N_3w @atom:N_R_b1* @atom:N_3* @bond:N_R_b1w-N_Rw @atom:N_R_b1* @atom:N_R* @bond:N_R_b1w-N_R_b1w @atom:N_R_b1* @atom:N_R_b1* @bond:N_2w-H @atom:N_2* @atom:H @bond:N_2w-H_HB @atom:N_2* @atom:H_HB @bond:N_2w-C_2 @atom:N_2* @atom:C_2 @bond:N_2w-C_2_b1 @atom:N_2* @atom:C_2_b1 @bond:N_2w-C_2_b2 @atom:N_2* @atom:C_2_b2 @bond:N_2w-C_1 @atom:N_2* @atom:C_1 @bond:N_2w-C_1_b1 @atom:N_2* @atom:C_1_b1 @bond:N_2w-H_B @atom:N_2* @atom:H_B @bond:N_2w-B_3 @atom:N_2* @atom:B_3 @bond:N_2w-Cl @atom:N_2* @atom:Cl @bond:N_2w-Br @atom:N_2* @atom:Br @bond:N_2w-I @atom:N_2* @atom:I @bond:N_2w-Si_3 @atom:N_2* @atom:Si_3 @bond:N_2w-S_3 @atom:N_2* @atom:S_3 @bond:N_2w-Ga_3 @atom:N_2* @atom:Ga_3 @bond:N_2w-Na @atom:N_2* @atom:Na @bond:N_2w-Ca @atom:N_2* @atom:Ca @bond:N_2w-Fe @atom:N_2* @atom:Fe @bond:N_2w-Zn @atom:N_2* @atom:Zn @bond:N_2w-C_3w @atom:N_2* @atom:C_3* @bond:N_2w-C_Rw @atom:N_2* @atom:C_R* @bond:N_2w-C_Rw_b1 @atom:N_2* @atom:C_R*_b1 @bond:N_2w-N_3w @atom:N_2* @atom:N_3* @bond:N_2w-N_Rw @atom:N_2* @atom:N_R* @bond:N_2w-N_R_b1w @atom:N_2* @atom:N_R_b1* @bond:N_2w-N_2w @atom:N_2* @atom:N_2* @bond:N_2_b1w-H @atom:N_2_b1* @atom:H @bond:N_2_b1w-H_HB @atom:N_2_b1* @atom:H_HB @bond:N_2_b1w-C_2 @atom:N_2_b1* @atom:C_2 @bond:N_2_b1w-C_2_b1 @atom:N_2_b1* @atom:C_2_b1 @bond:N_2_b1w-C_2_b2 @atom:N_2_b1* @atom:C_2_b2 @bond:N_2_b1w-C_1 @atom:N_2_b1* @atom:C_1 @bond:N_2_b1w-C_1_b1 @atom:N_2_b1* @atom:C_1_b1 @bond:N_2_b1w-H_B @atom:N_2_b1* @atom:H_B @bond:N_2_b1w-B_3 @atom:N_2_b1* @atom:B_3 @bond:N_2_b1w-Cl @atom:N_2_b1* @atom:Cl @bond:N_2_b1w-Br @atom:N_2_b1* @atom:Br @bond:N_2_b1w-I @atom:N_2_b1* @atom:I @bond:N_2_b1w-Si_3 @atom:N_2_b1* @atom:Si_3 @bond:N_2_b1w-S_3 @atom:N_2_b1* @atom:S_3 @bond:N_2_b1w-Ga_3 @atom:N_2_b1* @atom:Ga_3 @bond:N_2_b1w-Na @atom:N_2_b1* @atom:Na @bond:N_2_b1w-Ca @atom:N_2_b1* @atom:Ca @bond:N_2_b1w-Fe @atom:N_2_b1* @atom:Fe @bond:N_2_b1w-Zn @atom:N_2_b1* @atom:Zn @bond:N_2_b1w-C_3w @atom:N_2_b1* @atom:C_3* @bond:N_2_b1w-C_Rw @atom:N_2_b1* @atom:C_R* @bond:N_2_b1w-C_Rw_b1 @atom:N_2_b1* @atom:C_R*_b1 @bond:N_2_b1w-N_3w @atom:N_2_b1* @atom:N_3* @bond:N_2_b1w-N_Rw @atom:N_2_b1* @atom:N_R* @bond:N_2_b1w-N_R_b1w @atom:N_2_b1* @atom:N_R_b1* @bond:N_2_b1w-N_2w @atom:N_2_b1* @atom:N_2* @bond:N_2_b1w-N_2_b1w @atom:N_2_b1* @atom:N_2_b1* @bond:N_2_b2w-H @atom:N_2_b2* @atom:H @bond:N_2_b2w-H_HB @atom:N_2_b2* @atom:H_HB @bond:N_2_b2w-C_2 @atom:N_2_b2* @atom:C_2 @bond:N_2_b2w-C_2_b1 @atom:N_2_b2* @atom:C_2_b1 @bond:N_2_b2w-C_2_b2 @atom:N_2_b2* @atom:C_2_b2 @bond:N_2_b2w-C_1 @atom:N_2_b2* @atom:C_1 @bond:N_2_b2w-C_1_b1 @atom:N_2_b2* @atom:C_1_b1 @bond:N_2_b2w-H_B @atom:N_2_b2* @atom:H_B @bond:N_2_b2w-B_3 @atom:N_2_b2* @atom:B_3 @bond:N_2_b2w-Cl @atom:N_2_b2* @atom:Cl @bond:N_2_b2w-Br @atom:N_2_b2* @atom:Br @bond:N_2_b2w-I @atom:N_2_b2* @atom:I @bond:N_2_b2w-Si_3 @atom:N_2_b2* @atom:Si_3 @bond:N_2_b2w-S_3 @atom:N_2_b2* @atom:S_3 @bond:N_2_b2w-Ga_3 @atom:N_2_b2* @atom:Ga_3 @bond:N_2_b2w-Na @atom:N_2_b2* @atom:Na @bond:N_2_b2w-Ca @atom:N_2_b2* @atom:Ca @bond:N_2_b2w-Fe @atom:N_2_b2* @atom:Fe @bond:N_2_b2w-Zn @atom:N_2_b2* @atom:Zn @bond:N_2_b2w-C_3w @atom:N_2_b2* @atom:C_3* @bond:N_2_b2w-C_Rw @atom:N_2_b2* @atom:C_R* @bond:N_2_b2w-C_Rw_b1 @atom:N_2_b2* @atom:C_R*_b1 @bond:N_2_b2w-N_3w @atom:N_2_b2* @atom:N_3* @bond:N_2_b2w-N_Rw @atom:N_2_b2* @atom:N_R* @bond:N_2_b2w-N_R_b1w @atom:N_2_b2* @atom:N_R_b1* @bond:N_2_b2w-N_2w @atom:N_2_b2* @atom:N_2* @bond:N_2_b2w-N_2_b1w @atom:N_2_b2* @atom:N_2_b1* @bond:N_2_b2w-N_2_b2w @atom:N_2_b2* @atom:N_2_b2* @bond:N_1w-H @atom:N_1* @atom:H @bond:N_1w-H_HB @atom:N_1* @atom:H_HB @bond:N_1w-C_2 @atom:N_1* @atom:C_2 @bond:N_1w-C_2_b1 @atom:N_1* @atom:C_2_b1 @bond:N_1w-C_2_b2 @atom:N_1* @atom:C_2_b2 @bond:N_1w-C_1 @atom:N_1* @atom:C_1 @bond:N_1w-C_1_b1 @atom:N_1* @atom:C_1_b1 @bond:N_1w-H_B @atom:N_1* @atom:H_B @bond:N_1w-B_3 @atom:N_1* @atom:B_3 @bond:N_1w-Cl @atom:N_1* @atom:Cl @bond:N_1w-Br @atom:N_1* @atom:Br @bond:N_1w-I @atom:N_1* @atom:I @bond:N_1w-Si_3 @atom:N_1* @atom:Si_3 @bond:N_1w-S_3 @atom:N_1* @atom:S_3 @bond:N_1w-Ga_3 @atom:N_1* @atom:Ga_3 @bond:N_1w-Na @atom:N_1* @atom:Na @bond:N_1w-Ca @atom:N_1* @atom:Ca @bond:N_1w-Fe @atom:N_1* @atom:Fe @bond:N_1w-Zn @atom:N_1* @atom:Zn @bond:N_1w-C_3w @atom:N_1* @atom:C_3* @bond:N_1w-C_Rw @atom:N_1* @atom:C_R* @bond:N_1w-C_Rw_b1 @atom:N_1* @atom:C_R*_b1 @bond:N_1w-N_3w @atom:N_1* @atom:N_3* @bond:N_1w-N_Rw @atom:N_1* @atom:N_R* @bond:N_1w-N_R_b1w @atom:N_1* @atom:N_R_b1* @bond:N_1w-N_2w @atom:N_1* @atom:N_2* @bond:N_1w-N_2_b1w @atom:N_1* @atom:N_2_b1* @bond:N_1w-N_2_b2w @atom:N_1* @atom:N_2_b2* @bond:N_1w-N_1w @atom:N_1* @atom:N_1* @bond:O_3w-H @atom:O_3* @atom:H @bond:O_3w-H_HB @atom:O_3* @atom:H_HB @bond:O_3w-C_2 @atom:O_3* @atom:C_2 @bond:O_3w-C_2_b1 @atom:O_3* @atom:C_2_b1 @bond:O_3w-C_2_b2 @atom:O_3* @atom:C_2_b2 @bond:O_3w-C_1 @atom:O_3* @atom:C_1 @bond:O_3w-C_1_b1 @atom:O_3* @atom:C_1_b1 @bond:O_3w-H_B @atom:O_3* @atom:H_B @bond:O_3w-B_3 @atom:O_3* @atom:B_3 @bond:O_3w-Cl @atom:O_3* @atom:Cl 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@atom:O_2_b1* @atom:C_R* @bond:O_2_b1w-C_Rw_b1 @atom:O_2_b1* @atom:C_R*_b1 @bond:O_2_b1w-N_3w @atom:O_2_b1* @atom:N_3* @bond:O_2_b1w-N_Rw @atom:O_2_b1* @atom:N_R* @bond:O_2_b1w-N_R_b1w @atom:O_2_b1* @atom:N_R_b1* @bond:O_2_b1w-N_2w @atom:O_2_b1* @atom:N_2* @bond:O_2_b1w-N_2_b1w @atom:O_2_b1* @atom:N_2_b1* @bond:O_2_b1w-N_2_b2w @atom:O_2_b1* @atom:N_2_b2* @bond:O_2_b1w-N_1w @atom:O_2_b1* @atom:N_1* @bond:O_2_b1w-O_3w @atom:O_2_b1* @atom:O_3* @bond:O_2_b1w-O_Rw @atom:O_2_b1* @atom:O_R* @bond:O_2_b1w-O_2w @atom:O_2_b1* @atom:O_2* @bond:O_2_b1w-O_2_b1w @atom:O_2_b1* @atom:O_2_b1* @bond:O_2_b2w-H @atom:O_2_b2* @atom:H @bond:O_2_b2w-H_HB @atom:O_2_b2* @atom:H_HB @bond:O_2_b2w-C_2 @atom:O_2_b2* @atom:C_2 @bond:O_2_b2w-C_2_b1 @atom:O_2_b2* @atom:C_2_b1 @bond:O_2_b2w-C_2_b2 @atom:O_2_b2* @atom:C_2_b2 @bond:O_2_b2w-C_1 @atom:O_2_b2* @atom:C_1 @bond:O_2_b2w-C_1_b1 @atom:O_2_b2* @atom:C_1_b1 @bond:O_2_b2w-H_B @atom:O_2_b2* @atom:H_B @bond:O_2_b2w-B_3 @atom:O_2_b2* @atom:B_3 @bond:O_2_b2w-Cl 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@bond:O_2_b2w-O_2_b1w @atom:O_2_b2* @atom:O_2_b1* @bond:O_2_b2w-O_2_b2w @atom:O_2_b2* @atom:O_2_b2* @bond:O_1w-H @atom:O_1* @atom:H @bond:O_1w-H_HB @atom:O_1* @atom:H_HB @bond:O_1w-C_2 @atom:O_1* @atom:C_2 @bond:O_1w-C_2_b1 @atom:O_1* @atom:C_2_b1 @bond:O_1w-C_2_b2 @atom:O_1* @atom:C_2_b2 @bond:O_1w-C_1 @atom:O_1* @atom:C_1 @bond:O_1w-C_1_b1 @atom:O_1* @atom:C_1_b1 @bond:O_1w-H_B @atom:O_1* @atom:H_B @bond:O_1w-B_3 @atom:O_1* @atom:B_3 @bond:O_1w-Cl @atom:O_1* @atom:Cl @bond:O_1w-Br @atom:O_1* @atom:Br @bond:O_1w-I @atom:O_1* @atom:I @bond:O_1w-Si_3 @atom:O_1* @atom:Si_3 @bond:O_1w-S_3 @atom:O_1* @atom:S_3 @bond:O_1w-Ga_3 @atom:O_1* @atom:Ga_3 @bond:O_1w-Na @atom:O_1* @atom:Na @bond:O_1w-Ca @atom:O_1* @atom:Ca @bond:O_1w-Fe @atom:O_1* @atom:Fe @bond:O_1w-Zn @atom:O_1* @atom:Zn @bond:O_1w-C_3w @atom:O_1* @atom:C_3* @bond:O_1w-C_Rw @atom:O_1* @atom:C_R* @bond:O_1w-C_Rw_b1 @atom:O_1* @atom:C_R*_b1 @bond:O_1w-N_3w @atom:O_1* @atom:N_3* @bond:O_1w-N_Rw @atom:O_1* @atom:N_R* @bond:O_1w-N_R_b1w @atom:O_1* @atom:N_R_b1* @bond:O_1w-N_2w @atom:O_1* @atom:N_2* @bond:O_1w-N_2_b1w @atom:O_1* @atom:N_2_b1* @bond:O_1w-N_2_b2w @atom:O_1* @atom:N_2_b2* @bond:O_1w-N_1w @atom:O_1* @atom:N_1* @bond:O_1w-O_3w @atom:O_1* @atom:O_3* @bond:O_1w-O_Rw @atom:O_1* @atom:O_R* @bond:O_1w-O_2w @atom:O_1* @atom:O_2* @bond:O_1w-O_2_b1w @atom:O_1* @atom:O_2_b1* @bond:O_1w-O_2_b2w @atom:O_1* @atom:O_2_b2* @bond:O_1w-O_1w @atom:O_1* @atom:O_1* @bond:B_2w-H @atom:B_2* @atom:H @bond:B_2w-H_HB @atom:B_2* @atom:H_HB @bond:B_2w-C_2 @atom:B_2* @atom:C_2 @bond:B_2w-C_2_b1 @atom:B_2* @atom:C_2_b1 @bond:B_2w-C_2_b2 @atom:B_2* @atom:C_2_b2 @bond:B_2w-C_1 @atom:B_2* @atom:C_1 @bond:B_2w-C_1_b1 @atom:B_2* @atom:C_1_b1 @bond:B_2w-H_B @atom:B_2* @atom:H_B @bond:B_2w-B_3 @atom:B_2* @atom:B_3 @bond:B_2w-Cl @atom:B_2* @atom:Cl @bond:B_2w-Br @atom:B_2* @atom:Br @bond:B_2w-I @atom:B_2* @atom:I @bond:B_2w-Si_3 @atom:B_2* @atom:Si_3 @bond:B_2w-S_3 @atom:B_2* @atom:S_3 @bond:B_2w-Ga_3 @atom:B_2* @atom:Ga_3 @bond:B_2w-Na @atom:B_2* @atom:Na @bond:B_2w-Ca @atom:B_2* @atom:Ca @bond:B_2w-Fe @atom:B_2* @atom:Fe @bond:B_2w-Zn @atom:B_2* @atom:Zn @bond:B_2w-C_3w @atom:B_2* @atom:C_3* @bond:B_2w-C_Rw @atom:B_2* @atom:C_R* @bond:B_2w-C_Rw_b1 @atom:B_2* @atom:C_R*_b1 @bond:B_2w-N_3w @atom:B_2* @atom:N_3* @bond:B_2w-N_Rw @atom:B_2* @atom:N_R* @bond:B_2w-N_R_b1w @atom:B_2* @atom:N_R_b1* @bond:B_2w-N_2w @atom:B_2* @atom:N_2* @bond:B_2w-N_2_b1w @atom:B_2* @atom:N_2_b1* @bond:B_2w-N_2_b2w @atom:B_2* @atom:N_2_b2* @bond:B_2w-N_1w @atom:B_2* @atom:N_1* @bond:B_2w-O_3w @atom:B_2* @atom:O_3* @bond:B_2w-O_Rw @atom:B_2* @atom:O_R* @bond:B_2w-O_2w @atom:B_2* @atom:O_2* @bond:B_2w-O_2_b1w @atom:B_2* @atom:O_2_b1* @bond:B_2w-O_2_b2w @atom:B_2* @atom:O_2_b2* @bond:B_2w-O_1w @atom:B_2* @atom:O_1* @bond:B_2w-B_2w @atom:B_2* @atom:B_2* @bond:B_2_b1w-H @atom:B_2_b1* @atom:H @bond:B_2_b1w-H_HB @atom:B_2_b1* @atom:H_HB @bond:B_2_b1w-C_2 @atom:B_2_b1* @atom:C_2 @bond:B_2_b1w-C_2_b1 @atom:B_2_b1* @atom:C_2_b1 @bond:B_2_b1w-C_2_b2 @atom:B_2_b1* @atom:C_2_b2 @bond:B_2_b1w-C_1 @atom:B_2_b1* @atom:C_1 @bond:B_2_b1w-C_1_b1 @atom:B_2_b1* @atom:C_1_b1 @bond:B_2_b1w-H_B @atom:B_2_b1* @atom:H_B @bond:B_2_b1w-B_3 @atom:B_2_b1* @atom:B_3 @bond:B_2_b1w-Cl @atom:B_2_b1* @atom:Cl @bond:B_2_b1w-Br @atom:B_2_b1* @atom:Br @bond:B_2_b1w-I @atom:B_2_b1* @atom:I @bond:B_2_b1w-Si_3 @atom:B_2_b1* @atom:Si_3 @bond:B_2_b1w-S_3 @atom:B_2_b1* @atom:S_3 @bond:B_2_b1w-Ga_3 @atom:B_2_b1* @atom:Ga_3 @bond:B_2_b1w-Na @atom:B_2_b1* @atom:Na @bond:B_2_b1w-Ca @atom:B_2_b1* @atom:Ca @bond:B_2_b1w-Fe @atom:B_2_b1* @atom:Fe @bond:B_2_b1w-Zn @atom:B_2_b1* @atom:Zn @bond:B_2_b1w-C_3w @atom:B_2_b1* @atom:C_3* @bond:B_2_b1w-C_Rw @atom:B_2_b1* @atom:C_R* @bond:B_2_b1w-C_Rw_b1 @atom:B_2_b1* @atom:C_R*_b1 @bond:B_2_b1w-N_3w @atom:B_2_b1* @atom:N_3* @bond:B_2_b1w-N_Rw @atom:B_2_b1* @atom:N_R* @bond:B_2_b1w-N_R_b1w @atom:B_2_b1* @atom:N_R_b1* @bond:B_2_b1w-N_2w @atom:B_2_b1* @atom:N_2* @bond:B_2_b1w-N_2_b1w @atom:B_2_b1* @atom:N_2_b1* @bond:B_2_b1w-N_2_b2w @atom:B_2_b1* @atom:N_2_b2* @bond:B_2_b1w-N_1w @atom:B_2_b1* @atom:N_1* @bond:B_2_b1w-O_3w @atom:B_2_b1* @atom:O_3* @bond:B_2_b1w-O_Rw @atom:B_2_b1* @atom:O_R* @bond:B_2_b1w-O_2w @atom:B_2_b1* @atom:O_2* @bond:B_2_b1w-O_2_b1w @atom:B_2_b1* @atom:O_2_b1* @bond:B_2_b1w-O_2_b2w @atom:B_2_b1* @atom:O_2_b2* @bond:B_2_b1w-O_1w @atom:B_2_b1* @atom:O_1* @bond:B_2_b1w-B_2w @atom:B_2_b1* @atom:B_2* @bond:B_2_b1w-B_2_b1w @atom:B_2_b1* @atom:B_2_b1* @bond:B_2_b2w-H @atom:B_2_b2* @atom:H @bond:B_2_b2w-H_HB @atom:B_2_b2* @atom:H_HB @bond:B_2_b2w-C_2 @atom:B_2_b2* @atom:C_2 @bond:B_2_b2w-C_2_b1 @atom:B_2_b2* @atom:C_2_b1 @bond:B_2_b2w-C_2_b2 @atom:B_2_b2* @atom:C_2_b2 @bond:B_2_b2w-C_1 @atom:B_2_b2* @atom:C_1 @bond:B_2_b2w-C_1_b1 @atom:B_2_b2* @atom:C_1_b1 @bond:B_2_b2w-H_B @atom:B_2_b2* @atom:H_B @bond:B_2_b2w-B_3 @atom:B_2_b2* @atom:B_3 @bond:B_2_b2w-Cl @atom:B_2_b2* @atom:Cl @bond:B_2_b2w-Br @atom:B_2_b2* @atom:Br @bond:B_2_b2w-I @atom:B_2_b2* @atom:I @bond:B_2_b2w-Si_3 @atom:B_2_b2* @atom:Si_3 @bond:B_2_b2w-S_3 @atom:B_2_b2* @atom:S_3 @bond:B_2_b2w-Ga_3 @atom:B_2_b2* @atom:Ga_3 @bond:B_2_b2w-Na @atom:B_2_b2* @atom:Na @bond:B_2_b2w-Ca @atom:B_2_b2* @atom:Ca @bond:B_2_b2w-Fe @atom:B_2_b2* @atom:Fe @bond:B_2_b2w-Zn @atom:B_2_b2* @atom:Zn @bond:B_2_b2w-C_3w @atom:B_2_b2* @atom:C_3* @bond:B_2_b2w-C_Rw @atom:B_2_b2* @atom:C_R* @bond:B_2_b2w-C_Rw_b1 @atom:B_2_b2* @atom:C_R*_b1 @bond:B_2_b2w-N_3w @atom:B_2_b2* @atom:N_3* @bond:B_2_b2w-N_Rw @atom:B_2_b2* @atom:N_R* @bond:B_2_b2w-N_R_b1w @atom:B_2_b2* @atom:N_R_b1* @bond:B_2_b2w-N_2w @atom:B_2_b2* @atom:N_2* @bond:B_2_b2w-N_2_b1w @atom:B_2_b2* @atom:N_2_b1* @bond:B_2_b2w-N_2_b2w @atom:B_2_b2* @atom:N_2_b2* @bond:B_2_b2w-N_1w @atom:B_2_b2* @atom:N_1* @bond:B_2_b2w-O_3w @atom:B_2_b2* @atom:O_3* @bond:B_2_b2w-O_Rw @atom:B_2_b2* @atom:O_R* @bond:B_2_b2w-O_2w @atom:B_2_b2* @atom:O_2* @bond:B_2_b2w-O_2_b1w @atom:B_2_b2* @atom:O_2_b1* @bond:B_2_b2w-O_2_b2w @atom:B_2_b2* @atom:O_2_b2* @bond:B_2_b2w-O_1w @atom:B_2_b2* @atom:O_1* @bond:B_2_b2w-B_2w @atom:B_2_b2* @atom:B_2* @bond:B_2_b2w-B_2_b1w @atom:B_2_b2* @atom:B_2_b1* @bond:B_2_b2w-B_2_b2w @atom:B_2_b2* @atom:B_2_b2* @bond:Fw-H @atom:F* @atom:H @bond:Fw-H_HB @atom:F* @atom:H_HB @bond:Fw-C_2 @atom:F* @atom:C_2 @bond:Fw-C_2_b1 @atom:F* @atom:C_2_b1 @bond:Fw-C_2_b2 @atom:F* @atom:C_2_b2 @bond:Fw-C_1 @atom:F* @atom:C_1 @bond:Fw-C_1_b1 @atom:F* @atom:C_1_b1 @bond:Fw-H_B @atom:F* @atom:H_B @bond:Fw-B_3 @atom:F* @atom:B_3 @bond:Fw-Cl @atom:F* @atom:Cl @bond:Fw-Br @atom:F* @atom:Br @bond:Fw-I @atom:F* @atom:I @bond:Fw-Si_3 @atom:F* @atom:Si_3 @bond:Fw-S_3 @atom:F* @atom:S_3 @bond:Fw-Ga_3 @atom:F* @atom:Ga_3 @bond:Fw-Na @atom:F* @atom:Na @bond:Fw-Ca @atom:F* @atom:Ca @bond:Fw-Fe @atom:F* @atom:Fe @bond:Fw-Zn @atom:F* @atom:Zn @bond:Fw-C_3w @atom:F* @atom:C_3* @bond:Fw-C_Rw @atom:F* @atom:C_R* @bond:Fw-C_Rw_b1 @atom:F* @atom:C_R*_b1 @bond:Fw-N_3w @atom:F* @atom:N_3* @bond:Fw-N_Rw @atom:F* @atom:N_R* @bond:Fw-N_R_b1w @atom:F* @atom:N_R_b1* @bond:Fw-N_2w @atom:F* @atom:N_2* @bond:Fw-N_2_b1w @atom:F* @atom:N_2_b1* @bond:Fw-N_2_b2w @atom:F* @atom:N_2_b2* @bond:Fw-N_1w @atom:F* @atom:N_1* @bond:Fw-O_3w @atom:F* @atom:O_3* @bond:Fw-O_Rw @atom:F* @atom:O_R* @bond:Fw-O_2w @atom:F* @atom:O_2* @bond:Fw-O_2_b1w @atom:F* @atom:O_2_b1* @bond:Fw-O_2_b2w @atom:F* @atom:O_2_b2* @bond:Fw-O_1w @atom:F* @atom:O_1* @bond:Fw-B_2w @atom:F* @atom:B_2* @bond:Fw-B_2_b1w @atom:F* @atom:B_2_b1* @bond:Fw-B_2_b2w @atom:F* @atom:B_2_b2* @bond:Fw-Fw @atom:F* @atom:F* @bond:Al_3w-H @atom:Al_3* @atom:H @bond:Al_3w-H_HB @atom:Al_3* @atom:H_HB @bond:Al_3w-C_2 @atom:Al_3* @atom:C_2 @bond:Al_3w-C_2_b1 @atom:Al_3* @atom:C_2_b1 @bond:Al_3w-C_2_b2 @atom:Al_3* @atom:C_2_b2 @bond:Al_3w-C_1 @atom:Al_3* @atom:C_1 @bond:Al_3w-C_1_b1 @atom:Al_3* @atom:C_1_b1 @bond:Al_3w-H_B @atom:Al_3* @atom:H_B @bond:Al_3w-B_3 @atom:Al_3* @atom:B_3 @bond:Al_3w-Cl @atom:Al_3* @atom:Cl @bond:Al_3w-Br @atom:Al_3* @atom:Br @bond:Al_3w-I @atom:Al_3* @atom:I @bond:Al_3w-Si_3 @atom:Al_3* @atom:Si_3 @bond:Al_3w-S_3 @atom:Al_3* @atom:S_3 @bond:Al_3w-Ga_3 @atom:Al_3* @atom:Ga_3 @bond:Al_3w-Na @atom:Al_3* @atom:Na @bond:Al_3w-Ca @atom:Al_3* @atom:Ca @bond:Al_3w-Fe @atom:Al_3* @atom:Fe @bond:Al_3w-Zn @atom:Al_3* @atom:Zn @bond:Al_3w-C_3w @atom:Al_3* @atom:C_3* @bond:Al_3w-C_Rw @atom:Al_3* @atom:C_R* @bond:Al_3w-C_Rw_b1 @atom:Al_3* @atom:C_R*_b1 @bond:Al_3w-N_3w @atom:Al_3* @atom:N_3* @bond:Al_3w-N_Rw @atom:Al_3* @atom:N_R* @bond:Al_3w-N_R_b1w @atom:Al_3* @atom:N_R_b1* @bond:Al_3w-N_2w @atom:Al_3* @atom:N_2* @bond:Al_3w-N_2_b1w @atom:Al_3* @atom:N_2_b1* @bond:Al_3w-N_2_b2w @atom:Al_3* @atom:N_2_b2* @bond:Al_3w-N_1w @atom:Al_3* @atom:N_1* @bond:Al_3w-O_3w @atom:Al_3* @atom:O_3* @bond:Al_3w-O_Rw @atom:Al_3* @atom:O_R* @bond:Al_3w-O_2w @atom:Al_3* @atom:O_2* @bond:Al_3w-O_2_b1w @atom:Al_3* @atom:O_2_b1* @bond:Al_3w-O_2_b2w @atom:Al_3* @atom:O_2_b2* @bond:Al_3w-O_1w @atom:Al_3* @atom:O_1* @bond:Al_3w-B_2w @atom:Al_3* @atom:B_2* @bond:Al_3w-B_2_b1w @atom:Al_3* @atom:B_2_b1* @bond:Al_3w-B_2_b2w @atom:Al_3* @atom:B_2_b2* @bond:Al_3w-Fw @atom:Al_3* @atom:F* @bond:Al_3w-Al_3w @atom:Al_3* @atom:Al_3* @bond:P_3w-H @atom:P_3* @atom:H @bond:P_3w-H_HB @atom:P_3* @atom:H_HB @bond:P_3w-C_2 @atom:P_3* @atom:C_2 @bond:P_3w-C_2_b1 @atom:P_3* @atom:C_2_b1 @bond:P_3w-C_2_b2 @atom:P_3* @atom:C_2_b2 @bond:P_3w-C_1 @atom:P_3* @atom:C_1 @bond:P_3w-C_1_b1 @atom:P_3* @atom:C_1_b1 @bond:P_3w-H_B @atom:P_3* @atom:H_B @bond:P_3w-B_3 @atom:P_3* @atom:B_3 @bond:P_3w-Cl @atom:P_3* @atom:Cl @bond:P_3w-Br @atom:P_3* @atom:Br @bond:P_3w-I @atom:P_3* @atom:I @bond:P_3w-Si_3 @atom:P_3* @atom:Si_3 @bond:P_3w-S_3 @atom:P_3* @atom:S_3 @bond:P_3w-Ga_3 @atom:P_3* @atom:Ga_3 @bond:P_3w-Na @atom:P_3* @atom:Na @bond:P_3w-Ca @atom:P_3* @atom:Ca @bond:P_3w-Fe @atom:P_3* @atom:Fe @bond:P_3w-Zn @atom:P_3* @atom:Zn @bond:P_3w-C_3w @atom:P_3* @atom:C_3* @bond:P_3w-C_Rw @atom:P_3* @atom:C_R* @bond:P_3w-C_Rw_b1 @atom:P_3* @atom:C_R*_b1 @bond:P_3w-N_3w @atom:P_3* @atom:N_3* @bond:P_3w-N_Rw @atom:P_3* @atom:N_R* @bond:P_3w-N_R_b1w @atom:P_3* @atom:N_R_b1* @bond:P_3w-N_2w @atom:P_3* @atom:N_2* @bond:P_3w-N_2_b1w @atom:P_3* @atom:N_2_b1* @bond:P_3w-N_2_b2w @atom:P_3* @atom:N_2_b2* @bond:P_3w-N_1w @atom:P_3* @atom:N_1* @bond:P_3w-O_3w @atom:P_3* @atom:O_3* @bond:P_3w-O_Rw @atom:P_3* @atom:O_R* @bond:P_3w-O_2w @atom:P_3* @atom:O_2* @bond:P_3w-O_2_b1w @atom:P_3* @atom:O_2_b1* @bond:P_3w-O_2_b2w @atom:P_3* @atom:O_2_b2* @bond:P_3w-O_1w @atom:P_3* @atom:O_1* @bond:P_3w-B_2w @atom:P_3* @atom:B_2* @bond:P_3w-B_2_b1w @atom:P_3* @atom:B_2_b1* @bond:P_3w-B_2_b2w @atom:P_3* @atom:B_2_b2* @bond:P_3w-Fw @atom:P_3* @atom:F* @bond:P_3w-Al_3w @atom:P_3* @atom:Al_3* @bond:P_3w-P_3w @atom:P_3* @atom:P_3* @bond:Ge_3w-H @atom:Ge_3* @atom:H @bond:Ge_3w-H_HB @atom:Ge_3* @atom:H_HB @bond:Ge_3w-C_2 @atom:Ge_3* @atom:C_2 @bond:Ge_3w-C_2_b1 @atom:Ge_3* @atom:C_2_b1 @bond:Ge_3w-C_2_b2 @atom:Ge_3* @atom:C_2_b2 @bond:Ge_3w-C_1 @atom:Ge_3* @atom:C_1 @bond:Ge_3w-C_1_b1 @atom:Ge_3* @atom:C_1_b1 @bond:Ge_3w-H_B @atom:Ge_3* @atom:H_B @bond:Ge_3w-B_3 @atom:Ge_3* @atom:B_3 @bond:Ge_3w-Cl @atom:Ge_3* @atom:Cl @bond:Ge_3w-Br @atom:Ge_3* @atom:Br @bond:Ge_3w-I @atom:Ge_3* @atom:I @bond:Ge_3w-Si_3 @atom:Ge_3* @atom:Si_3 @bond:Ge_3w-S_3 @atom:Ge_3* @atom:S_3 @bond:Ge_3w-Ga_3 @atom:Ge_3* @atom:Ga_3 @bond:Ge_3w-Na @atom:Ge_3* @atom:Na @bond:Ge_3w-Ca @atom:Ge_3* @atom:Ca @bond:Ge_3w-Fe @atom:Ge_3* @atom:Fe @bond:Ge_3w-Zn @atom:Ge_3* @atom:Zn @bond:Ge_3w-C_3w @atom:Ge_3* @atom:C_3* @bond:Ge_3w-C_Rw @atom:Ge_3* @atom:C_R* @bond:Ge_3w-C_Rw_b1 @atom:Ge_3* @atom:C_R*_b1 @bond:Ge_3w-N_3w @atom:Ge_3* @atom:N_3* @bond:Ge_3w-N_Rw @atom:Ge_3* @atom:N_R* @bond:Ge_3w-N_R_b1w @atom:Ge_3* @atom:N_R_b1* @bond:Ge_3w-N_2w @atom:Ge_3* @atom:N_2* @bond:Ge_3w-N_2_b1w @atom:Ge_3* @atom:N_2_b1* @bond:Ge_3w-N_2_b2w @atom:Ge_3* @atom:N_2_b2* @bond:Ge_3w-N_1w @atom:Ge_3* @atom:N_1* @bond:Ge_3w-O_3w @atom:Ge_3* @atom:O_3* @bond:Ge_3w-O_Rw @atom:Ge_3* @atom:O_R* @bond:Ge_3w-O_2w @atom:Ge_3* @atom:O_2* @bond:Ge_3w-O_2_b1w @atom:Ge_3* @atom:O_2_b1* @bond:Ge_3w-O_2_b2w @atom:Ge_3* @atom:O_2_b2* @bond:Ge_3w-O_1w @atom:Ge_3* @atom:O_1* @bond:Ge_3w-B_2w @atom:Ge_3* @atom:B_2* @bond:Ge_3w-B_2_b1w @atom:Ge_3* @atom:B_2_b1* @bond:Ge_3w-B_2_b2w @atom:Ge_3* @atom:B_2_b2* @bond:Ge_3w-Fw @atom:Ge_3* @atom:F* @bond:Ge_3w-Al_3w @atom:Ge_3* @atom:Al_3* @bond:Ge_3w-P_3w @atom:Ge_3* @atom:P_3* @bond:Ge_3w-Ge_3w @atom:Ge_3* @atom:Ge_3* @bond:As_3w-H @atom:As_3* @atom:H @bond:As_3w-H_HB @atom:As_3* @atom:H_HB @bond:As_3w-C_2 @atom:As_3* @atom:C_2 @bond:As_3w-C_2_b1 @atom:As_3* @atom:C_2_b1 @bond:As_3w-C_2_b2 @atom:As_3* @atom:C_2_b2 @bond:As_3w-C_1 @atom:As_3* @atom:C_1 @bond:As_3w-C_1_b1 @atom:As_3* @atom:C_1_b1 @bond:As_3w-H_B @atom:As_3* @atom:H_B @bond:As_3w-B_3 @atom:As_3* @atom:B_3 @bond:As_3w-Cl @atom:As_3* @atom:Cl @bond:As_3w-Br @atom:As_3* @atom:Br @bond:As_3w-I @atom:As_3* @atom:I @bond:As_3w-Si_3 @atom:As_3* @atom:Si_3 @bond:As_3w-S_3 @atom:As_3* @atom:S_3 @bond:As_3w-Ga_3 @atom:As_3* @atom:Ga_3 @bond:As_3w-Na @atom:As_3* @atom:Na @bond:As_3w-Ca @atom:As_3* @atom:Ca @bond:As_3w-Fe @atom:As_3* @atom:Fe @bond:As_3w-Zn @atom:As_3* @atom:Zn @bond:As_3w-C_3w @atom:As_3* @atom:C_3* @bond:As_3w-C_Rw @atom:As_3* @atom:C_R* @bond:As_3w-C_Rw_b1 @atom:As_3* @atom:C_R*_b1 @bond:As_3w-N_3w @atom:As_3* @atom:N_3* @bond:As_3w-N_Rw @atom:As_3* @atom:N_R* @bond:As_3w-N_R_b1w @atom:As_3* @atom:N_R_b1* @bond:As_3w-N_2w @atom:As_3* @atom:N_2* @bond:As_3w-N_2_b1w @atom:As_3* @atom:N_2_b1* @bond:As_3w-N_2_b2w @atom:As_3* @atom:N_2_b2* @bond:As_3w-N_1w @atom:As_3* @atom:N_1* @bond:As_3w-O_3w @atom:As_3* @atom:O_3* @bond:As_3w-O_Rw @atom:As_3* @atom:O_R* @bond:As_3w-O_2w @atom:As_3* @atom:O_2* @bond:As_3w-O_2_b1w @atom:As_3* @atom:O_2_b1* @bond:As_3w-O_2_b2w @atom:As_3* @atom:O_2_b2* @bond:As_3w-O_1w @atom:As_3* @atom:O_1* @bond:As_3w-B_2w @atom:As_3* @atom:B_2* @bond:As_3w-B_2_b1w @atom:As_3* @atom:B_2_b1* @bond:As_3w-B_2_b2w @atom:As_3* @atom:B_2_b2* @bond:As_3w-Fw @atom:As_3* @atom:F* @bond:As_3w-Al_3w @atom:As_3* @atom:Al_3* @bond:As_3w-P_3w @atom:As_3* @atom:P_3* @bond:As_3w-Ge_3w @atom:As_3* @atom:Ge_3* @bond:As_3w-As_3w @atom:As_3* @atom:As_3* @bond:Se_3w-H @atom:Se_3* @atom:H @bond:Se_3w-H_HB @atom:Se_3* @atom:H_HB @bond:Se_3w-C_2 @atom:Se_3* @atom:C_2 @bond:Se_3w-C_2_b1 @atom:Se_3* @atom:C_2_b1 @bond:Se_3w-C_2_b2 @atom:Se_3* @atom:C_2_b2 @bond:Se_3w-C_1 @atom:Se_3* @atom:C_1 @bond:Se_3w-C_1_b1 @atom:Se_3* @atom:C_1_b1 @bond:Se_3w-H_B @atom:Se_3* @atom:H_B @bond:Se_3w-B_3 @atom:Se_3* @atom:B_3 @bond:Se_3w-Cl @atom:Se_3* @atom:Cl @bond:Se_3w-Br @atom:Se_3* @atom:Br @bond:Se_3w-I @atom:Se_3* @atom:I @bond:Se_3w-Si_3 @atom:Se_3* @atom:Si_3 @bond:Se_3w-S_3 @atom:Se_3* @atom:S_3 @bond:Se_3w-Ga_3 @atom:Se_3* @atom:Ga_3 @bond:Se_3w-Na @atom:Se_3* @atom:Na @bond:Se_3w-Ca @atom:Se_3* @atom:Ca @bond:Se_3w-Fe @atom:Se_3* @atom:Fe @bond:Se_3w-Zn @atom:Se_3* @atom:Zn @bond:Se_3w-C_3w @atom:Se_3* @atom:C_3* @bond:Se_3w-C_Rw @atom:Se_3* @atom:C_R* @bond:Se_3w-C_Rw_b1 @atom:Se_3* @atom:C_R*_b1 @bond:Se_3w-N_3w @atom:Se_3* @atom:N_3* @bond:Se_3w-N_Rw @atom:Se_3* @atom:N_R* @bond:Se_3w-N_R_b1w @atom:Se_3* @atom:N_R_b1* @bond:Se_3w-N_2w @atom:Se_3* @atom:N_2* @bond:Se_3w-N_2_b1w @atom:Se_3* @atom:N_2_b1* @bond:Se_3w-N_2_b2w @atom:Se_3* @atom:N_2_b2* @bond:Se_3w-N_1w @atom:Se_3* @atom:N_1* @bond:Se_3w-O_3w @atom:Se_3* @atom:O_3* @bond:Se_3w-O_Rw @atom:Se_3* @atom:O_R* @bond:Se_3w-O_2w @atom:Se_3* @atom:O_2* @bond:Se_3w-O_2_b1w @atom:Se_3* @atom:O_2_b1* @bond:Se_3w-O_2_b2w @atom:Se_3* @atom:O_2_b2* @bond:Se_3w-O_1w @atom:Se_3* @atom:O_1* @bond:Se_3w-B_2w @atom:Se_3* @atom:B_2* @bond:Se_3w-B_2_b1w @atom:Se_3* @atom:B_2_b1* @bond:Se_3w-B_2_b2w @atom:Se_3* @atom:B_2_b2* @bond:Se_3w-Fw @atom:Se_3* @atom:F* @bond:Se_3w-Al_3w @atom:Se_3* @atom:Al_3* @bond:Se_3w-P_3w @atom:Se_3* @atom:P_3* @bond:Se_3w-Ge_3w @atom:Se_3* @atom:Ge_3* @bond:Se_3w-As_3w @atom:Se_3* @atom:As_3* @bond:Se_3w-Se_3w @atom:Se_3* @atom:Se_3* @bond:In_3w-H @atom:In_3* @atom:H @bond:In_3w-H_HB @atom:In_3* @atom:H_HB @bond:In_3w-C_2 @atom:In_3* @atom:C_2 @bond:In_3w-C_2_b1 @atom:In_3* @atom:C_2_b1 @bond:In_3w-C_2_b2 @atom:In_3* @atom:C_2_b2 @bond:In_3w-C_1 @atom:In_3* @atom:C_1 @bond:In_3w-C_1_b1 @atom:In_3* @atom:C_1_b1 @bond:In_3w-H_B @atom:In_3* @atom:H_B @bond:In_3w-B_3 @atom:In_3* @atom:B_3 @bond:In_3w-Cl @atom:In_3* @atom:Cl @bond:In_3w-Br @atom:In_3* @atom:Br @bond:In_3w-I @atom:In_3* @atom:I @bond:In_3w-Si_3 @atom:In_3* @atom:Si_3 @bond:In_3w-S_3 @atom:In_3* @atom:S_3 @bond:In_3w-Ga_3 @atom:In_3* @atom:Ga_3 @bond:In_3w-Na @atom:In_3* @atom:Na @bond:In_3w-Ca @atom:In_3* @atom:Ca @bond:In_3w-Fe @atom:In_3* @atom:Fe @bond:In_3w-Zn @atom:In_3* @atom:Zn @bond:In_3w-C_3w @atom:In_3* @atom:C_3* @bond:In_3w-C_Rw @atom:In_3* @atom:C_R* @bond:In_3w-C_Rw_b1 @atom:In_3* @atom:C_R*_b1 @bond:In_3w-N_3w @atom:In_3* @atom:N_3* @bond:In_3w-N_Rw @atom:In_3* @atom:N_R* @bond:In_3w-N_R_b1w @atom:In_3* @atom:N_R_b1* @bond:In_3w-N_2w @atom:In_3* @atom:N_2* @bond:In_3w-N_2_b1w @atom:In_3* @atom:N_2_b1* @bond:In_3w-N_2_b2w @atom:In_3* @atom:N_2_b2* @bond:In_3w-N_1w @atom:In_3* @atom:N_1* @bond:In_3w-O_3w @atom:In_3* @atom:O_3* @bond:In_3w-O_Rw @atom:In_3* @atom:O_R* @bond:In_3w-O_2w @atom:In_3* @atom:O_2* @bond:In_3w-O_2_b1w @atom:In_3* @atom:O_2_b1* @bond:In_3w-O_2_b2w @atom:In_3* @atom:O_2_b2* @bond:In_3w-O_1w @atom:In_3* @atom:O_1* @bond:In_3w-B_2w @atom:In_3* @atom:B_2* @bond:In_3w-B_2_b1w @atom:In_3* @atom:B_2_b1* @bond:In_3w-B_2_b2w @atom:In_3* @atom:B_2_b2* @bond:In_3w-Fw @atom:In_3* @atom:F* @bond:In_3w-Al_3w @atom:In_3* @atom:Al_3* @bond:In_3w-P_3w @atom:In_3* @atom:P_3* @bond:In_3w-Ge_3w @atom:In_3* @atom:Ge_3* @bond:In_3w-As_3w @atom:In_3* @atom:As_3* @bond:In_3w-Se_3w @atom:In_3* @atom:Se_3* @bond:In_3w-In_3w @atom:In_3* @atom:In_3* @bond:Sn_3w-H @atom:Sn_3* @atom:H @bond:Sn_3w-H_HB @atom:Sn_3* @atom:H_HB @bond:Sn_3w-C_2 @atom:Sn_3* @atom:C_2 @bond:Sn_3w-C_2_b1 @atom:Sn_3* @atom:C_2_b1 @bond:Sn_3w-C_2_b2 @atom:Sn_3* @atom:C_2_b2 @bond:Sn_3w-C_1 @atom:Sn_3* @atom:C_1 @bond:Sn_3w-C_1_b1 @atom:Sn_3* @atom:C_1_b1 @bond:Sn_3w-H_B @atom:Sn_3* @atom:H_B @bond:Sn_3w-B_3 @atom:Sn_3* @atom:B_3 @bond:Sn_3w-Cl @atom:Sn_3* @atom:Cl @bond:Sn_3w-Br @atom:Sn_3* @atom:Br @bond:Sn_3w-I @atom:Sn_3* @atom:I @bond:Sn_3w-Si_3 @atom:Sn_3* @atom:Si_3 @bond:Sn_3w-S_3 @atom:Sn_3* @atom:S_3 @bond:Sn_3w-Ga_3 @atom:Sn_3* @atom:Ga_3 @bond:Sn_3w-Na @atom:Sn_3* @atom:Na @bond:Sn_3w-Ca @atom:Sn_3* @atom:Ca @bond:Sn_3w-Fe @atom:Sn_3* @atom:Fe @bond:Sn_3w-Zn @atom:Sn_3* @atom:Zn @bond:Sn_3w-C_3w @atom:Sn_3* @atom:C_3* @bond:Sn_3w-C_Rw @atom:Sn_3* @atom:C_R* @bond:Sn_3w-C_Rw_b1 @atom:Sn_3* @atom:C_R*_b1 @bond:Sn_3w-N_3w @atom:Sn_3* @atom:N_3* @bond:Sn_3w-N_Rw @atom:Sn_3* @atom:N_R* @bond:Sn_3w-N_R_b1w @atom:Sn_3* @atom:N_R_b1* @bond:Sn_3w-N_2w @atom:Sn_3* @atom:N_2* @bond:Sn_3w-N_2_b1w @atom:Sn_3* @atom:N_2_b1* @bond:Sn_3w-N_2_b2w @atom:Sn_3* @atom:N_2_b2* @bond:Sn_3w-N_1w @atom:Sn_3* @atom:N_1* @bond:Sn_3w-O_3w @atom:Sn_3* @atom:O_3* @bond:Sn_3w-O_Rw @atom:Sn_3* @atom:O_R* @bond:Sn_3w-O_2w @atom:Sn_3* @atom:O_2* @bond:Sn_3w-O_2_b1w @atom:Sn_3* @atom:O_2_b1* @bond:Sn_3w-O_2_b2w @atom:Sn_3* @atom:O_2_b2* @bond:Sn_3w-O_1w @atom:Sn_3* @atom:O_1* @bond:Sn_3w-B_2w @atom:Sn_3* @atom:B_2* @bond:Sn_3w-B_2_b1w @atom:Sn_3* @atom:B_2_b1* @bond:Sn_3w-B_2_b2w @atom:Sn_3* @atom:B_2_b2* @bond:Sn_3w-Fw @atom:Sn_3* @atom:F* @bond:Sn_3w-Al_3w @atom:Sn_3* @atom:Al_3* @bond:Sn_3w-P_3w @atom:Sn_3* @atom:P_3* @bond:Sn_3w-Ge_3w @atom:Sn_3* @atom:Ge_3* @bond:Sn_3w-As_3w @atom:Sn_3* @atom:As_3* @bond:Sn_3w-Se_3w @atom:Sn_3* @atom:Se_3* @bond:Sn_3w-In_3w @atom:Sn_3* @atom:In_3* @bond:Sn_3w-Sn_3w @atom:Sn_3* @atom:Sn_3* @bond:Sb_3w-H @atom:Sb_3* @atom:H @bond:Sb_3w-H_HB @atom:Sb_3* @atom:H_HB @bond:Sb_3w-C_2 @atom:Sb_3* @atom:C_2 @bond:Sb_3w-C_2_b1 @atom:Sb_3* @atom:C_2_b1 @bond:Sb_3w-C_2_b2 @atom:Sb_3* @atom:C_2_b2 @bond:Sb_3w-C_1 @atom:Sb_3* @atom:C_1 @bond:Sb_3w-C_1_b1 @atom:Sb_3* @atom:C_1_b1 @bond:Sb_3w-H_B @atom:Sb_3* @atom:H_B @bond:Sb_3w-B_3 @atom:Sb_3* @atom:B_3 @bond:Sb_3w-Cl @atom:Sb_3* @atom:Cl @bond:Sb_3w-Br @atom:Sb_3* @atom:Br @bond:Sb_3w-I @atom:Sb_3* @atom:I @bond:Sb_3w-Si_3 @atom:Sb_3* @atom:Si_3 @bond:Sb_3w-S_3 @atom:Sb_3* @atom:S_3 @bond:Sb_3w-Ga_3 @atom:Sb_3* @atom:Ga_3 @bond:Sb_3w-Na @atom:Sb_3* @atom:Na @bond:Sb_3w-Ca @atom:Sb_3* @atom:Ca @bond:Sb_3w-Fe @atom:Sb_3* @atom:Fe @bond:Sb_3w-Zn @atom:Sb_3* @atom:Zn @bond:Sb_3w-C_3w @atom:Sb_3* @atom:C_3* @bond:Sb_3w-C_Rw @atom:Sb_3* @atom:C_R* @bond:Sb_3w-C_Rw_b1 @atom:Sb_3* @atom:C_R*_b1 @bond:Sb_3w-N_3w @atom:Sb_3* @atom:N_3* @bond:Sb_3w-N_Rw @atom:Sb_3* @atom:N_R* @bond:Sb_3w-N_R_b1w @atom:Sb_3* @atom:N_R_b1* @bond:Sb_3w-N_2w @atom:Sb_3* @atom:N_2* @bond:Sb_3w-N_2_b1w @atom:Sb_3* @atom:N_2_b1* @bond:Sb_3w-N_2_b2w @atom:Sb_3* @atom:N_2_b2* @bond:Sb_3w-N_1w @atom:Sb_3* @atom:N_1* @bond:Sb_3w-O_3w @atom:Sb_3* @atom:O_3* @bond:Sb_3w-O_Rw @atom:Sb_3* @atom:O_R* @bond:Sb_3w-O_2w @atom:Sb_3* @atom:O_2* @bond:Sb_3w-O_2_b1w @atom:Sb_3* @atom:O_2_b1* @bond:Sb_3w-O_2_b2w @atom:Sb_3* @atom:O_2_b2* @bond:Sb_3w-O_1w @atom:Sb_3* @atom:O_1* @bond:Sb_3w-B_2w @atom:Sb_3* @atom:B_2* @bond:Sb_3w-B_2_b1w @atom:Sb_3* @atom:B_2_b1* @bond:Sb_3w-B_2_b2w @atom:Sb_3* @atom:B_2_b2* @bond:Sb_3w-Fw @atom:Sb_3* @atom:F* @bond:Sb_3w-Al_3w @atom:Sb_3* @atom:Al_3* @bond:Sb_3w-P_3w @atom:Sb_3* @atom:P_3* @bond:Sb_3w-Ge_3w @atom:Sb_3* @atom:Ge_3* @bond:Sb_3w-As_3w @atom:Sb_3* @atom:As_3* @bond:Sb_3w-Se_3w @atom:Sb_3* @atom:Se_3* @bond:Sb_3w-In_3w @atom:Sb_3* @atom:In_3* @bond:Sb_3w-Sn_3w @atom:Sb_3* @atom:Sn_3* @bond:Sb_3w-Sb_3w @atom:Sb_3* @atom:Sb_3* @bond:Te_3w-H @atom:Te_3* @atom:H @bond:Te_3w-H_HB @atom:Te_3* @atom:H_HB @bond:Te_3w-C_2 @atom:Te_3* @atom:C_2 @bond:Te_3w-C_2_b1 @atom:Te_3* @atom:C_2_b1 @bond:Te_3w-C_2_b2 @atom:Te_3* @atom:C_2_b2 @bond:Te_3w-C_1 @atom:Te_3* @atom:C_1 @bond:Te_3w-C_1_b1 @atom:Te_3* @atom:C_1_b1 @bond:Te_3w-H_B @atom:Te_3* @atom:H_B @bond:Te_3w-B_3 @atom:Te_3* @atom:B_3 @bond:Te_3w-Cl @atom:Te_3* @atom:Cl @bond:Te_3w-Br @atom:Te_3* @atom:Br @bond:Te_3w-I @atom:Te_3* @atom:I @bond:Te_3w-Si_3 @atom:Te_3* @atom:Si_3 @bond:Te_3w-S_3 @atom:Te_3* @atom:S_3 @bond:Te_3w-Ga_3 @atom:Te_3* @atom:Ga_3 @bond:Te_3w-Na @atom:Te_3* @atom:Na @bond:Te_3w-Ca @atom:Te_3* @atom:Ca @bond:Te_3w-Fe @atom:Te_3* @atom:Fe @bond:Te_3w-Zn @atom:Te_3* @atom:Zn @bond:Te_3w-C_3w @atom:Te_3* @atom:C_3* @bond:Te_3w-C_Rw @atom:Te_3* @atom:C_R* @bond:Te_3w-C_Rw_b1 @atom:Te_3* @atom:C_R*_b1 @bond:Te_3w-N_3w @atom:Te_3* @atom:N_3* @bond:Te_3w-N_Rw @atom:Te_3* @atom:N_R* @bond:Te_3w-N_R_b1w @atom:Te_3* @atom:N_R_b1* @bond:Te_3w-N_2w @atom:Te_3* @atom:N_2* @bond:Te_3w-N_2_b1w @atom:Te_3* @atom:N_2_b1* @bond:Te_3w-N_2_b2w @atom:Te_3* @atom:N_2_b2* @bond:Te_3w-N_1w @atom:Te_3* @atom:N_1* @bond:Te_3w-O_3w @atom:Te_3* @atom:O_3* @bond:Te_3w-O_Rw @atom:Te_3* @atom:O_R* @bond:Te_3w-O_2w @atom:Te_3* @atom:O_2* @bond:Te_3w-O_2_b1w @atom:Te_3* @atom:O_2_b1* @bond:Te_3w-O_2_b2w @atom:Te_3* @atom:O_2_b2* @bond:Te_3w-O_1w @atom:Te_3* @atom:O_1* @bond:Te_3w-B_2w @atom:Te_3* @atom:B_2* @bond:Te_3w-B_2_b1w @atom:Te_3* @atom:B_2_b1* @bond:Te_3w-B_2_b2w @atom:Te_3* @atom:B_2_b2* @bond:Te_3w-Fw @atom:Te_3* @atom:F* @bond:Te_3w-Al_3w @atom:Te_3* @atom:Al_3* @bond:Te_3w-P_3w @atom:Te_3* @atom:P_3* @bond:Te_3w-Ge_3w @atom:Te_3* @atom:Ge_3* @bond:Te_3w-As_3w @atom:Te_3* @atom:As_3* @bond:Te_3w-Se_3w @atom:Te_3* @atom:Se_3* @bond:Te_3w-In_3w @atom:Te_3* @atom:In_3* @bond:Te_3w-Sn_3w @atom:Te_3* @atom:Sn_3* @bond:Te_3w-Sb_3w @atom:Te_3* @atom:Sb_3* @bond:Te_3w-Te_3w @atom:Te_3* @atom:Te_3* } # End of Bonded Data by Type # 2-body (bonded) interactions: write_once("In Settings") { bond_coeff @bond:H-H 350.0 0.65 bond_coeff @bond:H_HB-H 350.0 0.65 bond_coeff @bond:H_HB-H_HB 350.0 0.65 bond_coeff @bond:C_2-H 350.0 0.99 bond_coeff @bond:C_2-H_HB 350.0 0.99 bond_coeff @bond:C_2-C_2 700.0 1.33 bond_coeff @bond:C_2_b1-H 350.0 0.99 bond_coeff @bond:C_2_b1-H_HB 350.0 0.99 bond_coeff @bond:C_2_b1-C_2 700.0 1.33 bond_coeff @bond:C_2_b1-C_2_b1 350.0 1.33 bond_coeff @bond:C_2_b2-H 350.0 0.99 bond_coeff @bond:C_2_b2-H_HB 350.0 0.99 bond_coeff @bond:C_2_b2-C_2 350.0 1.33 bond_coeff @bond:C_2_b2-C_2_b1 350.0 1.33 bond_coeff @bond:C_2_b2-C_2_b2 700.0 1.33 bond_coeff @bond:C_1-H 350.0 0.922 bond_coeff @bond:C_1-H_HB 350.0 0.922 bond_coeff @bond:C_1-C_2 350.0 1.262 bond_coeff @bond:C_1-C_2_b1 350.0 1.262 bond_coeff @bond:C_1-C_2_b2 350.0 1.262 bond_coeff @bond:C_1-C_1 1050.0 1.194 bond_coeff @bond:C_1_b1-H 350.0 0.922 bond_coeff @bond:C_1_b1-H_HB 350.0 0.922 bond_coeff @bond:C_1_b1-C_2 350.0 1.262 bond_coeff @bond:C_1_b1-C_2_b1 350.0 1.262 bond_coeff @bond:C_1_b1-C_2_b2 350.0 1.262 bond_coeff @bond:C_1_b1-C_1 1050.0 1.194 bond_coeff @bond:C_1_b1-C_1_b1 350.0 1.194 bond_coeff @bond:H_B-H 350.0 0.83 bond_coeff @bond:H_B-H_HB 350.0 0.83 bond_coeff @bond:H_B-C_2 350.0 1.17 bond_coeff @bond:H_B-C_2_b1 350.0 1.17 bond_coeff @bond:H_B-C_2_b2 350.0 1.17 bond_coeff @bond:H_B-C_1 350.0 1.102 bond_coeff @bond:H_B-C_1_b1 350.0 1.102 bond_coeff @bond:H_B-H_B 350.0 1.01 bond_coeff @bond:B_3-H 350.0 1.2 bond_coeff @bond:B_3-H_HB 350.0 1.2 bond_coeff @bond:B_3-C_2 350.0 1.54 bond_coeff @bond:B_3-C_2_b1 350.0 1.54 bond_coeff @bond:B_3-C_2_b2 350.0 1.54 bond_coeff @bond:B_3-C_1 350.0 1.472 bond_coeff @bond:B_3-C_1_b1 350.0 1.472 bond_coeff @bond:B_3-H_B 350.0 1.38 bond_coeff @bond:B_3-B_3 350.0 1.75 bond_coeff @bond:Cl-H 350.0 1.317 bond_coeff @bond:Cl-H_HB 350.0 1.317 bond_coeff @bond:Cl-C_2 350.0 1.657 bond_coeff @bond:Cl-C_2_b1 350.0 1.657 bond_coeff @bond:Cl-C_2_b2 350.0 1.657 bond_coeff @bond:Cl-C_1 350.0 1.589 bond_coeff @bond:Cl-C_1_b1 350.0 1.589 bond_coeff @bond:Cl-H_B 350.0 1.497 bond_coeff @bond:Cl-B_3 350.0 1.867 bond_coeff @bond:Cl-Cl 350.0 1.984 bond_coeff @bond:Br-H 350.0 1.487 bond_coeff @bond:Br-H_HB 350.0 1.487 bond_coeff @bond:Br-C_2 350.0 1.827 bond_coeff @bond:Br-C_2_b1 350.0 1.827 bond_coeff @bond:Br-C_2_b2 350.0 1.827 bond_coeff @bond:Br-C_1 350.0 1.759 bond_coeff @bond:Br-C_1_b1 350.0 1.759 bond_coeff @bond:Br-H_B 350.0 1.667 bond_coeff @bond:Br-B_3 350.0 2.037 bond_coeff @bond:Br-Cl 350.0 2.154 bond_coeff @bond:Br-Br 350.0 2.324 bond_coeff @bond:I-H 350.0 1.68 bond_coeff @bond:I-H_HB 350.0 1.68 bond_coeff @bond:I-C_2 350.0 2.02 bond_coeff @bond:I-C_2_b1 350.0 2.02 bond_coeff @bond:I-C_2_b2 350.0 2.02 bond_coeff @bond:I-C_1 350.0 1.952 bond_coeff @bond:I-C_1_b1 350.0 1.952 bond_coeff @bond:I-H_B 350.0 1.86 bond_coeff @bond:I-B_3 350.0 2.23 bond_coeff @bond:I-Cl 350.0 2.347 bond_coeff @bond:I-Br 350.0 2.517 bond_coeff @bond:I-I 350.0 2.71 bond_coeff @bond:Si_3-H 350.0 1.257 bond_coeff @bond:Si_3-H_HB 350.0 1.257 bond_coeff @bond:Si_3-C_2 350.0 1.597 bond_coeff @bond:Si_3-C_2_b1 350.0 1.597 bond_coeff @bond:Si_3-C_2_b2 350.0 1.597 bond_coeff @bond:Si_3-C_1 350.0 1.529 bond_coeff @bond:Si_3-C_1_b1 350.0 1.529 bond_coeff @bond:Si_3-H_B 350.0 1.437 bond_coeff @bond:Si_3-B_3 350.0 1.807 bond_coeff @bond:Si_3-Cl 350.0 1.924 bond_coeff @bond:Si_3-Br 350.0 2.094 bond_coeff @bond:Si_3-I 350.0 2.287 bond_coeff @bond:Si_3-Si_3 350.0 1.864 bond_coeff @bond:S_3-H 350.0 1.36 bond_coeff @bond:S_3-H_HB 350.0 1.36 bond_coeff @bond:S_3-C_2 350.0 1.7 bond_coeff @bond:S_3-C_2_b1 350.0 1.7 bond_coeff @bond:S_3-C_2_b2 350.0 1.7 bond_coeff @bond:S_3-C_1 350.0 1.632 bond_coeff @bond:S_3-C_1_b1 350.0 1.632 bond_coeff @bond:S_3-H_B 350.0 1.54 bond_coeff @bond:S_3-B_3 350.0 1.91 bond_coeff @bond:S_3-Cl 350.0 2.027 bond_coeff @bond:S_3-Br 350.0 2.197 bond_coeff @bond:S_3-I 350.0 2.39 bond_coeff @bond:S_3-Si_3 350.0 1.967 bond_coeff @bond:S_3-S_3 350.0 2.07 bond_coeff @bond:Ga_3-H 350.0 1.53 bond_coeff @bond:Ga_3-H_HB 350.0 1.53 bond_coeff @bond:Ga_3-C_2 350.0 1.87 bond_coeff @bond:Ga_3-C_2_b1 350.0 1.87 bond_coeff @bond:Ga_3-C_2_b2 350.0 1.87 bond_coeff @bond:Ga_3-C_1 350.0 1.802 bond_coeff @bond:Ga_3-C_1_b1 350.0 1.802 bond_coeff @bond:Ga_3-H_B 350.0 1.71 bond_coeff @bond:Ga_3-B_3 350.0 2.08 bond_coeff @bond:Ga_3-Cl 350.0 2.197 bond_coeff @bond:Ga_3-Br 350.0 2.367 bond_coeff @bond:Ga_3-I 350.0 2.56 bond_coeff @bond:Ga_3-Si_3 350.0 2.137 bond_coeff @bond:Ga_3-S_3 350.0 2.24 bond_coeff @bond:Ga_3-Ga_3 350.0 2.41 bond_coeff @bond:Na-H 350.0 2.18 bond_coeff @bond:Na-H_HB 350.0 2.18 bond_coeff @bond:Na-C_2 350.0 2.52 bond_coeff @bond:Na-C_2_b1 350.0 2.52 bond_coeff @bond:Na-C_2_b2 350.0 2.52 bond_coeff @bond:Na-C_1 350.0 2.452 bond_coeff @bond:Na-C_1_b1 350.0 2.452 bond_coeff @bond:Na-H_B 350.0 2.36 bond_coeff @bond:Na-B_3 350.0 2.73 bond_coeff @bond:Na-Cl 350.0 2.847 bond_coeff @bond:Na-Br 350.0 3.017 bond_coeff @bond:Na-I 350.0 3.21 bond_coeff @bond:Na-Si_3 350.0 2.787 bond_coeff @bond:Na-S_3 350.0 2.89 bond_coeff @bond:Na-Ga_3 350.0 3.06 bond_coeff @bond:Na-Na 350.0 3.71 bond_coeff @bond:Ca-H 350.0 2.26 bond_coeff @bond:Ca-H_HB 350.0 2.26 bond_coeff @bond:Ca-C_2 350.0 2.6 bond_coeff @bond:Ca-C_2_b1 350.0 2.6 bond_coeff @bond:Ca-C_2_b2 350.0 2.6 bond_coeff @bond:Ca-C_1 350.0 2.532 bond_coeff @bond:Ca-C_1_b1 350.0 2.532 bond_coeff @bond:Ca-H_B 350.0 2.44 bond_coeff @bond:Ca-B_3 350.0 2.81 bond_coeff @bond:Ca-Cl 350.0 2.927 bond_coeff @bond:Ca-Br 350.0 3.097 bond_coeff @bond:Ca-I 350.0 3.29 bond_coeff @bond:Ca-Si_3 350.0 2.867 bond_coeff @bond:Ca-S_3 350.0 2.97 bond_coeff @bond:Ca-Ga_3 350.0 3.14 bond_coeff @bond:Ca-Na 350.0 3.79 bond_coeff @bond:Ca-Ca 350.0 3.87 bond_coeff @bond:Fe-H 350.0 1.605 bond_coeff @bond:Fe-H_HB 350.0 1.605 bond_coeff @bond:Fe-C_2 350.0 1.945 bond_coeff @bond:Fe-C_2_b1 350.0 1.945 bond_coeff @bond:Fe-C_2_b2 350.0 1.945 bond_coeff @bond:Fe-C_1 350.0 1.877 bond_coeff @bond:Fe-C_1_b1 350.0 1.877 bond_coeff @bond:Fe-H_B 350.0 1.785 bond_coeff @bond:Fe-B_3 350.0 2.155 bond_coeff @bond:Fe-Cl 350.0 2.272 bond_coeff @bond:Fe-Br 350.0 2.442 bond_coeff @bond:Fe-I 350.0 2.635 bond_coeff @bond:Fe-Si_3 350.0 2.212 bond_coeff @bond:Fe-S_3 350.0 2.315 bond_coeff @bond:Fe-Ga_3 350.0 2.485 bond_coeff @bond:Fe-Na 350.0 3.135 bond_coeff @bond:Fe-Ca 350.0 3.215 bond_coeff @bond:Fe-Fe 350.0 2.56 bond_coeff @bond:Zn-H 350.0 1.65 bond_coeff @bond:Zn-H_HB 350.0 1.65 bond_coeff @bond:Zn-C_2 350.0 1.99 bond_coeff @bond:Zn-C_2_b1 350.0 1.99 bond_coeff @bond:Zn-C_2_b2 350.0 1.99 bond_coeff @bond:Zn-C_1 350.0 1.922 bond_coeff @bond:Zn-C_1_b1 350.0 1.922 bond_coeff @bond:Zn-H_B 350.0 1.83 bond_coeff @bond:Zn-B_3 350.0 2.2 bond_coeff @bond:Zn-Cl 350.0 2.317 bond_coeff @bond:Zn-Br 350.0 2.487 bond_coeff @bond:Zn-I 350.0 2.68 bond_coeff @bond:Zn-Si_3 350.0 2.257 bond_coeff @bond:Zn-S_3 350.0 2.36 bond_coeff @bond:Zn-Ga_3 350.0 2.53 bond_coeff @bond:Zn-Na 350.0 3.18 bond_coeff @bond:Zn-Ca 350.0 3.26 bond_coeff @bond:Zn-Fe 350.0 2.605 bond_coeff @bond:Zn-Zn 350.0 2.65 bond_coeff @bond:C_3w-H 350.0 1.09 bond_coeff @bond:C_3w-H_HB 350.0 1.09 bond_coeff @bond:C_3w-C_2 350.0 1.43 bond_coeff @bond:C_3w-C_2_b1 350.0 1.43 bond_coeff @bond:C_3w-C_2_b2 350.0 1.43 bond_coeff @bond:C_3w-C_1 350.0 1.362 bond_coeff @bond:C_3w-C_1_b1 350.0 1.362 bond_coeff @bond:C_3w-H_B 350.0 1.27 bond_coeff @bond:C_3w-B_3 350.0 1.64 bond_coeff @bond:C_3w-Cl 350.0 1.757 bond_coeff @bond:C_3w-Br 350.0 1.927 bond_coeff @bond:C_3w-I 350.0 2.12 bond_coeff @bond:C_3w-Si_3 350.0 1.697 bond_coeff @bond:C_3w-S_3 350.0 1.8 bond_coeff @bond:C_3w-Ga_3 350.0 1.97 bond_coeff @bond:C_3w-Na 350.0 2.62 bond_coeff @bond:C_3w-Ca 350.0 2.7 bond_coeff @bond:C_3w-Fe 350.0 2.045 bond_coeff @bond:C_3w-Zn 350.0 2.09 bond_coeff @bond:C_3w-C_3w 350.0 1.53 bond_coeff @bond:C_Rw-H 350.0 1.02 bond_coeff @bond:C_Rw-H_HB 350.0 1.02 bond_coeff @bond:C_Rw-C_2 350.0 1.36 bond_coeff @bond:C_Rw-C_2_b1 350.0 1.36 bond_coeff @bond:C_Rw-C_2_b2 350.0 1.36 bond_coeff @bond:C_Rw-C_1 350.0 1.292 bond_coeff @bond:C_Rw-C_1_b1 350.0 1.292 bond_coeff @bond:C_Rw-H_B 350.0 1.2 bond_coeff @bond:C_Rw-B_3 350.0 1.57 bond_coeff @bond:C_Rw-Cl 350.0 1.687 bond_coeff @bond:C_Rw-Br 350.0 1.857 bond_coeff @bond:C_Rw-I 350.0 2.05 bond_coeff @bond:C_Rw-Si_3 350.0 1.627 bond_coeff @bond:C_Rw-S_3 350.0 1.73 bond_coeff @bond:C_Rw-Ga_3 350.0 1.9 bond_coeff @bond:C_Rw-Na 350.0 2.55 bond_coeff @bond:C_Rw-Ca 350.0 2.63 bond_coeff @bond:C_Rw-Fe 350.0 1.975 bond_coeff @bond:C_Rw-Zn 350.0 2.02 bond_coeff @bond:C_Rw-C_3w 350.0 1.46 bond_coeff @bond:C_Rw-C_Rw 525.0 1.39 bond_coeff @bond:C_Rw_b1-H 350.0 1.02 bond_coeff @bond:C_Rw_b1-H_HB 350.0 1.02 bond_coeff @bond:C_Rw_b1-C_2 350.0 1.36 bond_coeff @bond:C_Rw_b1-C_2_b1 350.0 1.36 bond_coeff @bond:C_Rw_b1-C_2_b2 350.0 1.36 bond_coeff @bond:C_Rw_b1-C_1 350.0 1.292 bond_coeff @bond:C_Rw_b1-C_1_b1 350.0 1.292 bond_coeff @bond:C_Rw_b1-H_B 350.0 1.2 bond_coeff @bond:C_Rw_b1-B_3 350.0 1.57 bond_coeff @bond:C_Rw_b1-Cl 350.0 1.687 bond_coeff @bond:C_Rw_b1-Br 350.0 1.857 bond_coeff @bond:C_Rw_b1-I 350.0 2.05 bond_coeff @bond:C_Rw_b1-Si_3 350.0 1.627 bond_coeff @bond:C_Rw_b1-S_3 350.0 1.73 bond_coeff @bond:C_Rw_b1-Ga_3 350.0 1.9 bond_coeff @bond:C_Rw_b1-Na 350.0 2.55 bond_coeff @bond:C_Rw_b1-Ca 350.0 2.63 bond_coeff @bond:C_Rw_b1-Fe 350.0 1.975 bond_coeff @bond:C_Rw_b1-Zn 350.0 2.02 bond_coeff @bond:C_Rw_b1-C_3w 350.0 1.46 bond_coeff @bond:C_Rw_b1-C_Rw 525.0 1.39 bond_coeff @bond:C_Rw_b1-C_Rw_b1 350.0 1.39 bond_coeff @bond:N_3w-H 350.0 1.022 bond_coeff @bond:N_3w-H_HB 350.0 1.022 bond_coeff @bond:N_3w-C_2 350.0 1.362 bond_coeff @bond:N_3w-C_2_b1 350.0 1.362 bond_coeff @bond:N_3w-C_2_b2 350.0 1.362 bond_coeff @bond:N_3w-C_1 350.0 1.294 bond_coeff @bond:N_3w-C_1_b1 350.0 1.294 bond_coeff @bond:N_3w-H_B 350.0 1.202 bond_coeff @bond:N_3w-B_3 350.0 1.572 bond_coeff @bond:N_3w-Cl 350.0 1.689 bond_coeff @bond:N_3w-Br 350.0 1.859 bond_coeff @bond:N_3w-I 350.0 2.052 bond_coeff @bond:N_3w-Si_3 350.0 1.629 bond_coeff @bond:N_3w-S_3 350.0 1.732 bond_coeff @bond:N_3w-Ga_3 350.0 1.902 bond_coeff @bond:N_3w-Na 350.0 2.552 bond_coeff @bond:N_3w-Ca 350.0 2.632 bond_coeff @bond:N_3w-Fe 350.0 1.977 bond_coeff @bond:N_3w-Zn 350.0 2.022 bond_coeff @bond:N_3w-C_3w 350.0 1.462 bond_coeff @bond:N_3w-C_Rw 350.0 1.392 bond_coeff @bond:N_3w-C_Rw_b1 350.0 1.392 bond_coeff @bond:N_3w-N_3w 350.0 1.394 bond_coeff @bond:N_Rw-H 350.0 0.97 bond_coeff @bond:N_Rw-H_HB 350.0 0.97 bond_coeff @bond:N_Rw-C_2 350.0 1.31 bond_coeff @bond:N_Rw-C_2_b1 350.0 1.31 bond_coeff @bond:N_Rw-C_2_b2 350.0 1.31 bond_coeff @bond:N_Rw-C_1 350.0 1.242 bond_coeff @bond:N_Rw-C_1_b1 350.0 1.242 bond_coeff @bond:N_Rw-H_B 350.0 1.15 bond_coeff @bond:N_Rw-B_3 350.0 1.52 bond_coeff @bond:N_Rw-Cl 350.0 1.637 bond_coeff @bond:N_Rw-Br 350.0 1.807 bond_coeff @bond:N_Rw-I 350.0 2.0 bond_coeff @bond:N_Rw-Si_3 350.0 1.577 bond_coeff @bond:N_Rw-S_3 350.0 1.68 bond_coeff @bond:N_Rw-Ga_3 350.0 1.85 bond_coeff @bond:N_Rw-Na 350.0 2.5 bond_coeff @bond:N_Rw-Ca 350.0 2.58 bond_coeff @bond:N_Rw-Fe 350.0 1.925 bond_coeff @bond:N_Rw-Zn 350.0 1.97 bond_coeff @bond:N_Rw-C_3w 350.0 1.41 bond_coeff @bond:N_Rw-C_Rw 525.0 1.34 bond_coeff @bond:N_Rw-C_Rw_b1 525.0 1.34 bond_coeff @bond:N_Rw-N_3w 350.0 1.342 bond_coeff @bond:N_Rw-N_Rw 525.0 1.29 bond_coeff @bond:N_R_b1w-H 350.0 0.97 bond_coeff @bond:N_R_b1w-H_HB 350.0 0.97 bond_coeff @bond:N_R_b1w-C_2 350.0 1.31 bond_coeff @bond:N_R_b1w-C_2_b1 350.0 1.31 bond_coeff @bond:N_R_b1w-C_2_b2 350.0 1.31 bond_coeff @bond:N_R_b1w-C_1 350.0 1.242 bond_coeff @bond:N_R_b1w-C_1_b1 350.0 1.242 bond_coeff @bond:N_R_b1w-H_B 350.0 1.15 bond_coeff @bond:N_R_b1w-B_3 350.0 1.52 bond_coeff @bond:N_R_b1w-Cl 350.0 1.637 bond_coeff @bond:N_R_b1w-Br 350.0 1.807 bond_coeff @bond:N_R_b1w-I 350.0 2.0 bond_coeff @bond:N_R_b1w-Si_3 350.0 1.577 bond_coeff @bond:N_R_b1w-S_3 350.0 1.68 bond_coeff @bond:N_R_b1w-Ga_3 350.0 1.85 bond_coeff @bond:N_R_b1w-Na 350.0 2.5 bond_coeff @bond:N_R_b1w-Ca 350.0 2.58 bond_coeff @bond:N_R_b1w-Fe 350.0 1.925 bond_coeff @bond:N_R_b1w-Zn 350.0 1.97 bond_coeff @bond:N_R_b1w-C_3w 350.0 1.41 bond_coeff @bond:N_R_b1w-C_Rw 525.0 1.34 bond_coeff @bond:N_R_b1w-C_Rw_b1 350.0 1.34 bond_coeff @bond:N_R_b1w-N_3w 350.0 1.342 bond_coeff @bond:N_R_b1w-N_Rw 525.0 1.29 bond_coeff @bond:N_R_b1w-N_R_b1w 350.0 1.29 bond_coeff @bond:N_2w-H 350.0 0.935 bond_coeff @bond:N_2w-H_HB 350.0 0.935 bond_coeff @bond:N_2w-C_2 700.0 1.275 bond_coeff @bond:N_2w-C_2_b1 700.0 1.275 bond_coeff @bond:N_2w-C_2_b2 350.0 1.275 bond_coeff @bond:N_2w-C_1 350.0 1.207 bond_coeff @bond:N_2w-C_1_b1 350.0 1.207 bond_coeff @bond:N_2w-H_B 350.0 1.115 bond_coeff @bond:N_2w-B_3 350.0 1.485 bond_coeff @bond:N_2w-Cl 350.0 1.602 bond_coeff @bond:N_2w-Br 350.0 1.772 bond_coeff @bond:N_2w-I 350.0 1.965 bond_coeff @bond:N_2w-Si_3 350.0 1.542 bond_coeff @bond:N_2w-S_3 350.0 1.645 bond_coeff @bond:N_2w-Ga_3 350.0 1.815 bond_coeff @bond:N_2w-Na 350.0 2.465 bond_coeff @bond:N_2w-Ca 350.0 2.545 bond_coeff @bond:N_2w-Fe 350.0 1.89 bond_coeff @bond:N_2w-Zn 350.0 1.935 bond_coeff @bond:N_2w-C_3w 350.0 1.375 bond_coeff @bond:N_2w-C_Rw 350.0 1.305 bond_coeff @bond:N_2w-C_Rw_b1 350.0 1.305 bond_coeff @bond:N_2w-N_3w 350.0 1.307 bond_coeff @bond:N_2w-N_Rw 350.0 1.255 bond_coeff @bond:N_2w-N_R_b1w 350.0 1.255 bond_coeff @bond:N_2w-N_2w 700.0 1.22 bond_coeff @bond:N_2_b1w-H 350.0 0.935 bond_coeff @bond:N_2_b1w-H_HB 350.0 0.935 bond_coeff @bond:N_2_b1w-C_2 700.0 1.275 bond_coeff @bond:N_2_b1w-C_2_b1 350.0 1.275 bond_coeff @bond:N_2_b1w-C_2_b2 350.0 1.275 bond_coeff @bond:N_2_b1w-C_1 350.0 1.207 bond_coeff @bond:N_2_b1w-C_1_b1 350.0 1.207 bond_coeff @bond:N_2_b1w-H_B 350.0 1.115 bond_coeff @bond:N_2_b1w-B_3 350.0 1.485 bond_coeff @bond:N_2_b1w-Cl 350.0 1.602 bond_coeff @bond:N_2_b1w-Br 350.0 1.772 bond_coeff @bond:N_2_b1w-I 350.0 1.965 bond_coeff @bond:N_2_b1w-Si_3 350.0 1.542 bond_coeff @bond:N_2_b1w-S_3 350.0 1.645 bond_coeff @bond:N_2_b1w-Ga_3 350.0 1.815 bond_coeff @bond:N_2_b1w-Na 350.0 2.465 bond_coeff @bond:N_2_b1w-Ca 350.0 2.545 bond_coeff @bond:N_2_b1w-Fe 350.0 1.89 bond_coeff @bond:N_2_b1w-Zn 350.0 1.935 bond_coeff @bond:N_2_b1w-C_3w 350.0 1.375 bond_coeff @bond:N_2_b1w-C_Rw 350.0 1.305 bond_coeff @bond:N_2_b1w-C_Rw_b1 350.0 1.305 bond_coeff @bond:N_2_b1w-N_3w 350.0 1.307 bond_coeff @bond:N_2_b1w-N_Rw 350.0 1.255 bond_coeff @bond:N_2_b1w-N_R_b1w 350.0 1.255 bond_coeff @bond:N_2_b1w-N_2w 700.0 1.22 bond_coeff @bond:N_2_b1w-N_2_b1w 350.0 1.22 bond_coeff @bond:N_2_b2w-H 350.0 0.935 bond_coeff @bond:N_2_b2w-H_HB 350.0 0.935 bond_coeff @bond:N_2_b2w-C_2 350.0 1.275 bond_coeff @bond:N_2_b2w-C_2_b1 350.0 1.275 bond_coeff @bond:N_2_b2w-C_2_b2 700.0 1.275 bond_coeff @bond:N_2_b2w-C_1 350.0 1.207 bond_coeff @bond:N_2_b2w-C_1_b1 350.0 1.207 bond_coeff @bond:N_2_b2w-H_B 350.0 1.115 bond_coeff @bond:N_2_b2w-B_3 350.0 1.485 bond_coeff @bond:N_2_b2w-Cl 350.0 1.602 bond_coeff @bond:N_2_b2w-Br 350.0 1.772 bond_coeff @bond:N_2_b2w-I 350.0 1.965 bond_coeff @bond:N_2_b2w-Si_3 350.0 1.542 bond_coeff @bond:N_2_b2w-S_3 350.0 1.645 bond_coeff @bond:N_2_b2w-Ga_3 350.0 1.815 bond_coeff @bond:N_2_b2w-Na 350.0 2.465 bond_coeff @bond:N_2_b2w-Ca 350.0 2.545 bond_coeff @bond:N_2_b2w-Fe 350.0 1.89 bond_coeff @bond:N_2_b2w-Zn 350.0 1.935 bond_coeff @bond:N_2_b2w-C_3w 350.0 1.375 bond_coeff @bond:N_2_b2w-C_Rw 350.0 1.305 bond_coeff @bond:N_2_b2w-C_Rw_b1 350.0 1.305 bond_coeff @bond:N_2_b2w-N_3w 350.0 1.307 bond_coeff @bond:N_2_b2w-N_Rw 350.0 1.255 bond_coeff @bond:N_2_b2w-N_R_b1w 350.0 1.255 bond_coeff @bond:N_2_b2w-N_2w 350.0 1.22 bond_coeff @bond:N_2_b2w-N_2_b1w 350.0 1.22 bond_coeff @bond:N_2_b2w-N_2_b2w 700.0 1.22 bond_coeff @bond:N_1w-H 350.0 0.876 bond_coeff @bond:N_1w-H_HB 350.0 0.876 bond_coeff @bond:N_1w-C_2 350.0 1.216 bond_coeff @bond:N_1w-C_2_b1 350.0 1.216 bond_coeff @bond:N_1w-C_2_b2 350.0 1.216 bond_coeff @bond:N_1w-C_1 1050.0 1.148 bond_coeff @bond:N_1w-C_1_b1 1050.0 1.148 bond_coeff @bond:N_1w-H_B 350.0 1.056 bond_coeff @bond:N_1w-B_3 350.0 1.426 bond_coeff @bond:N_1w-Cl 350.0 1.543 bond_coeff @bond:N_1w-Br 350.0 1.713 bond_coeff @bond:N_1w-I 350.0 1.906 bond_coeff @bond:N_1w-Si_3 350.0 1.483 bond_coeff @bond:N_1w-S_3 350.0 1.586 bond_coeff @bond:N_1w-Ga_3 350.0 1.756 bond_coeff @bond:N_1w-Na 350.0 2.406 bond_coeff @bond:N_1w-Ca 350.0 2.486 bond_coeff @bond:N_1w-Fe 350.0 1.831 bond_coeff @bond:N_1w-Zn 350.0 1.876 bond_coeff @bond:N_1w-C_3w 350.0 1.316 bond_coeff @bond:N_1w-C_Rw 350.0 1.246 bond_coeff @bond:N_1w-C_Rw_b1 350.0 1.246 bond_coeff @bond:N_1w-N_3w 350.0 1.248 bond_coeff @bond:N_1w-N_Rw 350.0 1.196 bond_coeff @bond:N_1w-N_R_b1w 350.0 1.196 bond_coeff @bond:N_1w-N_2w 350.0 1.161 bond_coeff @bond:N_1w-N_2_b1w 350.0 1.161 bond_coeff @bond:N_1w-N_2_b2w 350.0 1.161 bond_coeff @bond:N_1w-N_1w 1050.0 1.102 bond_coeff @bond:O_3w-H 350.0 0.98 bond_coeff @bond:O_3w-H_HB 350.0 0.98 bond_coeff @bond:O_3w-C_2 350.0 1.32 bond_coeff @bond:O_3w-C_2_b1 350.0 1.32 bond_coeff @bond:O_3w-C_2_b2 350.0 1.32 bond_coeff @bond:O_3w-C_1 350.0 1.252 bond_coeff @bond:O_3w-C_1_b1 350.0 1.252 bond_coeff @bond:O_3w-H_B 350.0 1.16 bond_coeff @bond:O_3w-B_3 350.0 1.53 bond_coeff @bond:O_3w-Cl 350.0 1.647 bond_coeff @bond:O_3w-Br 350.0 1.817 bond_coeff @bond:O_3w-I 350.0 2.01 bond_coeff @bond:O_3w-Si_3 350.0 1.587 bond_coeff @bond:O_3w-S_3 350.0 1.69 bond_coeff @bond:O_3w-Ga_3 350.0 1.86 bond_coeff @bond:O_3w-Na 350.0 2.51 bond_coeff @bond:O_3w-Ca 350.0 2.59 bond_coeff @bond:O_3w-Fe 350.0 1.935 bond_coeff @bond:O_3w-Zn 350.0 1.98 bond_coeff @bond:O_3w-C_3w 350.0 1.42 bond_coeff @bond:O_3w-C_Rw 350.0 1.35 bond_coeff @bond:O_3w-C_Rw_b1 350.0 1.35 bond_coeff @bond:O_3w-N_3w 350.0 1.352 bond_coeff @bond:O_3w-N_Rw 350.0 1.3 bond_coeff @bond:O_3w-N_R_b1w 350.0 1.3 bond_coeff @bond:O_3w-N_2w 350.0 1.265 bond_coeff @bond:O_3w-N_2_b1w 350.0 1.265 bond_coeff @bond:O_3w-N_2_b2w 350.0 1.265 bond_coeff @bond:O_3w-N_1w 350.0 1.206 bond_coeff @bond:O_3w-O_3w 350.0 1.31 bond_coeff @bond:O_Rw-H 350.0 0.98 bond_coeff @bond:O_Rw-H_HB 350.0 0.98 bond_coeff @bond:O_Rw-C_2 350.0 1.32 bond_coeff @bond:O_Rw-C_2_b1 350.0 1.32 bond_coeff @bond:O_Rw-C_2_b2 350.0 1.32 bond_coeff @bond:O_Rw-C_1 350.0 1.252 bond_coeff @bond:O_Rw-C_1_b1 350.0 1.252 bond_coeff @bond:O_Rw-H_B 350.0 1.16 bond_coeff @bond:O_Rw-B_3 350.0 1.53 bond_coeff @bond:O_Rw-Cl 350.0 1.647 bond_coeff @bond:O_Rw-Br 350.0 1.817 bond_coeff @bond:O_Rw-I 350.0 2.01 bond_coeff @bond:O_Rw-Si_3 350.0 1.587 bond_coeff @bond:O_Rw-S_3 350.0 1.69 bond_coeff @bond:O_Rw-Ga_3 350.0 1.86 bond_coeff @bond:O_Rw-Na 350.0 2.51 bond_coeff @bond:O_Rw-Ca 350.0 2.59 bond_coeff @bond:O_Rw-Fe 350.0 1.935 bond_coeff @bond:O_Rw-Zn 350.0 1.98 bond_coeff @bond:O_Rw-C_3w 350.0 1.42 bond_coeff @bond:O_Rw-C_Rw 525.0 1.35 bond_coeff @bond:O_Rw-C_Rw_b1 525.0 1.35 bond_coeff @bond:O_Rw-N_3w 350.0 1.352 bond_coeff @bond:O_Rw-N_Rw 525.0 1.3 bond_coeff @bond:O_Rw-N_R_b1w 525.0 1.3 bond_coeff @bond:O_Rw-N_2w 350.0 1.265 bond_coeff @bond:O_Rw-N_2_b1w 350.0 1.265 bond_coeff @bond:O_Rw-N_2_b2w 350.0 1.265 bond_coeff @bond:O_Rw-N_1w 350.0 1.206 bond_coeff @bond:O_Rw-O_3w 350.0 1.31 bond_coeff @bond:O_Rw-O_Rw 525.0 1.31 bond_coeff @bond:O_2w-H 350.0 0.88 bond_coeff @bond:O_2w-H_HB 350.0 0.88 bond_coeff @bond:O_2w-C_2 700.0 1.22 bond_coeff @bond:O_2w-C_2_b1 700.0 1.22 bond_coeff @bond:O_2w-C_2_b2 350.0 1.22 bond_coeff @bond:O_2w-C_1 350.0 1.152 bond_coeff @bond:O_2w-C_1_b1 350.0 1.152 bond_coeff @bond:O_2w-H_B 350.0 1.06 bond_coeff @bond:O_2w-B_3 350.0 1.43 bond_coeff @bond:O_2w-Cl 350.0 1.547 bond_coeff @bond:O_2w-Br 350.0 1.717 bond_coeff @bond:O_2w-I 350.0 1.91 bond_coeff @bond:O_2w-Si_3 350.0 1.487 bond_coeff @bond:O_2w-S_3 350.0 1.59 bond_coeff @bond:O_2w-Ga_3 350.0 1.76 bond_coeff @bond:O_2w-Na 350.0 2.41 bond_coeff @bond:O_2w-Ca 350.0 2.49 bond_coeff @bond:O_2w-Fe 350.0 1.835 bond_coeff @bond:O_2w-Zn 350.0 1.88 bond_coeff @bond:O_2w-C_3w 350.0 1.32 bond_coeff @bond:O_2w-C_Rw 350.0 1.25 bond_coeff @bond:O_2w-C_Rw_b1 350.0 1.25 bond_coeff @bond:O_2w-N_3w 350.0 1.252 bond_coeff @bond:O_2w-N_Rw 350.0 1.2 bond_coeff @bond:O_2w-N_R_b1w 350.0 1.2 bond_coeff @bond:O_2w-N_2w 700.0 1.165 bond_coeff @bond:O_2w-N_2_b1w 700.0 1.165 bond_coeff @bond:O_2w-N_2_b2w 350.0 1.165 bond_coeff @bond:O_2w-N_1w 350.0 1.106 bond_coeff @bond:O_2w-O_3w 350.0 1.21 bond_coeff @bond:O_2w-O_Rw 350.0 1.21 bond_coeff @bond:O_2w-O_2w 700.0 1.11 bond_coeff @bond:O_2_b1w-H 350.0 0.88 bond_coeff @bond:O_2_b1w-H_HB 350.0 0.88 bond_coeff @bond:O_2_b1w-C_2 700.0 1.22 bond_coeff @bond:O_2_b1w-C_2_b1 350.0 1.22 bond_coeff @bond:O_2_b1w-C_2_b2 350.0 1.22 bond_coeff @bond:O_2_b1w-C_1 350.0 1.152 bond_coeff @bond:O_2_b1w-C_1_b1 350.0 1.152 bond_coeff @bond:O_2_b1w-H_B 350.0 1.06 bond_coeff @bond:O_2_b1w-B_3 350.0 1.43 bond_coeff @bond:O_2_b1w-Cl 350.0 1.547 bond_coeff @bond:O_2_b1w-Br 350.0 1.717 bond_coeff @bond:O_2_b1w-I 350.0 1.91 bond_coeff @bond:O_2_b1w-Si_3 350.0 1.487 bond_coeff @bond:O_2_b1w-S_3 350.0 1.59 bond_coeff @bond:O_2_b1w-Ga_3 350.0 1.76 bond_coeff @bond:O_2_b1w-Na 350.0 2.41 bond_coeff @bond:O_2_b1w-Ca 350.0 2.49 bond_coeff @bond:O_2_b1w-Fe 350.0 1.835 bond_coeff @bond:O_2_b1w-Zn 350.0 1.88 bond_coeff @bond:O_2_b1w-C_3w 350.0 1.32 bond_coeff @bond:O_2_b1w-C_Rw 350.0 1.25 bond_coeff @bond:O_2_b1w-C_Rw_b1 350.0 1.25 bond_coeff @bond:O_2_b1w-N_3w 350.0 1.252 bond_coeff @bond:O_2_b1w-N_Rw 350.0 1.2 bond_coeff @bond:O_2_b1w-N_R_b1w 350.0 1.2 bond_coeff @bond:O_2_b1w-N_2w 700.0 1.165 bond_coeff @bond:O_2_b1w-N_2_b1w 350.0 1.165 bond_coeff @bond:O_2_b1w-N_2_b2w 350.0 1.165 bond_coeff @bond:O_2_b1w-N_1w 350.0 1.106 bond_coeff @bond:O_2_b1w-O_3w 350.0 1.21 bond_coeff @bond:O_2_b1w-O_Rw 350.0 1.21 bond_coeff @bond:O_2_b1w-O_2w 700.0 1.11 bond_coeff @bond:O_2_b1w-O_2_b1w 350.0 1.11 bond_coeff @bond:O_2_b2w-H 350.0 0.88 bond_coeff @bond:O_2_b2w-H_HB 350.0 0.88 bond_coeff @bond:O_2_b2w-C_2 350.0 1.22 bond_coeff @bond:O_2_b2w-C_2_b1 350.0 1.22 bond_coeff @bond:O_2_b2w-C_2_b2 700.0 1.22 bond_coeff @bond:O_2_b2w-C_1 350.0 1.152 bond_coeff @bond:O_2_b2w-C_1_b1 350.0 1.152 bond_coeff @bond:O_2_b2w-H_B 350.0 1.06 bond_coeff @bond:O_2_b2w-B_3 350.0 1.43 bond_coeff @bond:O_2_b2w-Cl 350.0 1.547 bond_coeff @bond:O_2_b2w-Br 350.0 1.717 bond_coeff @bond:O_2_b2w-I 350.0 1.91 bond_coeff @bond:O_2_b2w-Si_3 350.0 1.487 bond_coeff @bond:O_2_b2w-S_3 350.0 1.59 bond_coeff @bond:O_2_b2w-Ga_3 350.0 1.76 bond_coeff @bond:O_2_b2w-Na 350.0 2.41 bond_coeff @bond:O_2_b2w-Ca 350.0 2.49 bond_coeff @bond:O_2_b2w-Fe 350.0 1.835 bond_coeff @bond:O_2_b2w-Zn 350.0 1.88 bond_coeff @bond:O_2_b2w-C_3w 350.0 1.32 bond_coeff @bond:O_2_b2w-C_Rw 350.0 1.25 bond_coeff @bond:O_2_b2w-C_Rw_b1 350.0 1.25 bond_coeff @bond:O_2_b2w-N_3w 350.0 1.252 bond_coeff @bond:O_2_b2w-N_Rw 350.0 1.2 bond_coeff @bond:O_2_b2w-N_R_b1w 350.0 1.2 bond_coeff @bond:O_2_b2w-N_2w 350.0 1.165 bond_coeff @bond:O_2_b2w-N_2_b1w 350.0 1.165 bond_coeff @bond:O_2_b2w-N_2_b2w 700.0 1.165 bond_coeff @bond:O_2_b2w-N_1w 350.0 1.106 bond_coeff @bond:O_2_b2w-O_3w 350.0 1.21 bond_coeff @bond:O_2_b2w-O_Rw 350.0 1.21 bond_coeff @bond:O_2_b2w-O_2w 350.0 1.11 bond_coeff @bond:O_2_b2w-O_2_b1w 350.0 1.11 bond_coeff @bond:O_2_b2w-O_2_b2w 700.0 1.11 bond_coeff @bond:O_1w-H 350.0 0.848 bond_coeff @bond:O_1w-H_HB 350.0 0.848 bond_coeff @bond:O_1w-C_2 350.0 1.188 bond_coeff @bond:O_1w-C_2_b1 350.0 1.188 bond_coeff @bond:O_1w-C_2_b2 350.0 1.188 bond_coeff @bond:O_1w-C_1 1050.0 1.12 bond_coeff @bond:O_1w-C_1_b1 1050.0 1.12 bond_coeff @bond:O_1w-H_B 350.0 1.028 bond_coeff @bond:O_1w-B_3 350.0 1.398 bond_coeff @bond:O_1w-Cl 350.0 1.515 bond_coeff @bond:O_1w-Br 350.0 1.685 bond_coeff @bond:O_1w-I 350.0 1.878 bond_coeff @bond:O_1w-Si_3 350.0 1.455 bond_coeff @bond:O_1w-S_3 350.0 1.558 bond_coeff @bond:O_1w-Ga_3 350.0 1.728 bond_coeff @bond:O_1w-Na 350.0 2.378 bond_coeff @bond:O_1w-Ca 350.0 2.458 bond_coeff @bond:O_1w-Fe 350.0 1.803 bond_coeff @bond:O_1w-Zn 350.0 1.848 bond_coeff @bond:O_1w-C_3w 350.0 1.288 bond_coeff @bond:O_1w-C_Rw 350.0 1.218 bond_coeff @bond:O_1w-C_Rw_b1 350.0 1.218 bond_coeff @bond:O_1w-N_3w 350.0 1.22 bond_coeff @bond:O_1w-N_Rw 350.0 1.168 bond_coeff @bond:O_1w-N_R_b1w 350.0 1.168 bond_coeff @bond:O_1w-N_2w 350.0 1.133 bond_coeff @bond:O_1w-N_2_b1w 350.0 1.133 bond_coeff @bond:O_1w-N_2_b2w 350.0 1.133 bond_coeff @bond:O_1w-N_1w 1050.0 1.074 bond_coeff @bond:O_1w-O_3w 350.0 1.178 bond_coeff @bond:O_1w-O_Rw 350.0 1.178 bond_coeff @bond:O_1w-O_2w 350.0 1.078 bond_coeff @bond:O_1w-O_2_b1w 350.0 1.078 bond_coeff @bond:O_1w-O_2_b2w 350.0 1.078 bond_coeff @bond:O_1w-O_1w 1050.0 1.046 bond_coeff @bond:B_2w-H 350.0 1.11 bond_coeff @bond:B_2w-H_HB 350.0 1.11 bond_coeff @bond:B_2w-C_2 700.0 1.45 bond_coeff @bond:B_2w-C_2_b1 700.0 1.45 bond_coeff @bond:B_2w-C_2_b2 350.0 1.45 bond_coeff @bond:B_2w-C_1 350.0 1.382 bond_coeff @bond:B_2w-C_1_b1 350.0 1.382 bond_coeff @bond:B_2w-H_B 350.0 1.29 bond_coeff @bond:B_2w-B_3 350.0 1.66 bond_coeff @bond:B_2w-Cl 350.0 1.777 bond_coeff @bond:B_2w-Br 350.0 1.947 bond_coeff @bond:B_2w-I 350.0 2.14 bond_coeff @bond:B_2w-Si_3 350.0 1.717 bond_coeff @bond:B_2w-S_3 350.0 1.82 bond_coeff @bond:B_2w-Ga_3 350.0 1.99 bond_coeff @bond:B_2w-Na 350.0 2.64 bond_coeff @bond:B_2w-Ca 350.0 2.72 bond_coeff @bond:B_2w-Fe 350.0 2.065 bond_coeff @bond:B_2w-Zn 350.0 2.11 bond_coeff @bond:B_2w-C_3w 350.0 1.55 bond_coeff @bond:B_2w-C_Rw 350.0 1.48 bond_coeff @bond:B_2w-C_Rw_b1 350.0 1.48 bond_coeff @bond:B_2w-N_3w 350.0 1.482 bond_coeff @bond:B_2w-N_Rw 350.0 1.43 bond_coeff @bond:B_2w-N_R_b1w 350.0 1.43 bond_coeff @bond:B_2w-N_2w 700.0 1.395 bond_coeff @bond:B_2w-N_2_b1w 700.0 1.395 bond_coeff @bond:B_2w-N_2_b2w 350.0 1.395 bond_coeff @bond:B_2w-N_1w 350.0 1.336 bond_coeff @bond:B_2w-O_3w 350.0 1.44 bond_coeff @bond:B_2w-O_Rw 350.0 1.44 bond_coeff @bond:B_2w-O_2w 700.0 1.34 bond_coeff @bond:B_2w-O_2_b1w 700.0 1.34 bond_coeff @bond:B_2w-O_2_b2w 350.0 1.34 bond_coeff @bond:B_2w-O_1w 350.0 1.308 bond_coeff @bond:B_2w-B_2w 700.0 1.57 bond_coeff @bond:B_2_b1w-H 350.0 1.11 bond_coeff @bond:B_2_b1w-H_HB 350.0 1.11 bond_coeff @bond:B_2_b1w-C_2 700.0 1.45 bond_coeff @bond:B_2_b1w-C_2_b1 350.0 1.45 bond_coeff @bond:B_2_b1w-C_2_b2 350.0 1.45 bond_coeff @bond:B_2_b1w-C_1 350.0 1.382 bond_coeff @bond:B_2_b1w-C_1_b1 350.0 1.382 bond_coeff @bond:B_2_b1w-H_B 350.0 1.29 bond_coeff @bond:B_2_b1w-B_3 350.0 1.66 bond_coeff @bond:B_2_b1w-Cl 350.0 1.777 bond_coeff @bond:B_2_b1w-Br 350.0 1.947 bond_coeff @bond:B_2_b1w-I 350.0 2.14 bond_coeff @bond:B_2_b1w-Si_3 350.0 1.717 bond_coeff @bond:B_2_b1w-S_3 350.0 1.82 bond_coeff @bond:B_2_b1w-Ga_3 350.0 1.99 bond_coeff @bond:B_2_b1w-Na 350.0 2.64 bond_coeff @bond:B_2_b1w-Ca 350.0 2.72 bond_coeff @bond:B_2_b1w-Fe 350.0 2.065 bond_coeff @bond:B_2_b1w-Zn 350.0 2.11 bond_coeff @bond:B_2_b1w-C_3w 350.0 1.55 bond_coeff @bond:B_2_b1w-C_Rw 350.0 1.48 bond_coeff @bond:B_2_b1w-C_Rw_b1 350.0 1.48 bond_coeff @bond:B_2_b1w-N_3w 350.0 1.482 bond_coeff @bond:B_2_b1w-N_Rw 350.0 1.43 bond_coeff @bond:B_2_b1w-N_R_b1w 350.0 1.43 bond_coeff @bond:B_2_b1w-N_2w 700.0 1.395 bond_coeff @bond:B_2_b1w-N_2_b1w 350.0 1.395 bond_coeff @bond:B_2_b1w-N_2_b2w 350.0 1.395 bond_coeff @bond:B_2_b1w-N_1w 350.0 1.336 bond_coeff @bond:B_2_b1w-O_3w 350.0 1.44 bond_coeff @bond:B_2_b1w-O_Rw 350.0 1.44 bond_coeff @bond:B_2_b1w-O_2w 700.0 1.34 bond_coeff @bond:B_2_b1w-O_2_b1w 350.0 1.34 bond_coeff @bond:B_2_b1w-O_2_b2w 350.0 1.34 bond_coeff @bond:B_2_b1w-O_1w 350.0 1.308 bond_coeff @bond:B_2_b1w-B_2w 700.0 1.57 bond_coeff @bond:B_2_b1w-B_2_b1w 350.0 1.57 bond_coeff @bond:B_2_b2w-H 350.0 1.11 bond_coeff @bond:B_2_b2w-H_HB 350.0 1.11 bond_coeff @bond:B_2_b2w-C_2 350.0 1.45 bond_coeff @bond:B_2_b2w-C_2_b1 350.0 1.45 bond_coeff @bond:B_2_b2w-C_2_b2 700.0 1.45 bond_coeff @bond:B_2_b2w-C_1 350.0 1.382 bond_coeff @bond:B_2_b2w-C_1_b1 350.0 1.382 bond_coeff @bond:B_2_b2w-H_B 350.0 1.29 bond_coeff @bond:B_2_b2w-B_3 350.0 1.66 bond_coeff @bond:B_2_b2w-Cl 350.0 1.777 bond_coeff @bond:B_2_b2w-Br 350.0 1.947 bond_coeff @bond:B_2_b2w-I 350.0 2.14 bond_coeff @bond:B_2_b2w-Si_3 350.0 1.717 bond_coeff @bond:B_2_b2w-S_3 350.0 1.82 bond_coeff @bond:B_2_b2w-Ga_3 350.0 1.99 bond_coeff @bond:B_2_b2w-Na 350.0 2.64 bond_coeff @bond:B_2_b2w-Ca 350.0 2.72 bond_coeff @bond:B_2_b2w-Fe 350.0 2.065 bond_coeff @bond:B_2_b2w-Zn 350.0 2.11 bond_coeff @bond:B_2_b2w-C_3w 350.0 1.55 bond_coeff @bond:B_2_b2w-C_Rw 350.0 1.48 bond_coeff @bond:B_2_b2w-C_Rw_b1 350.0 1.48 bond_coeff @bond:B_2_b2w-N_3w 350.0 1.482 bond_coeff @bond:B_2_b2w-N_Rw 350.0 1.43 bond_coeff @bond:B_2_b2w-N_R_b1w 350.0 1.43 bond_coeff @bond:B_2_b2w-N_2w 350.0 1.395 bond_coeff @bond:B_2_b2w-N_2_b1w 350.0 1.395 bond_coeff @bond:B_2_b2w-N_2_b2w 700.0 1.395 bond_coeff @bond:B_2_b2w-N_1w 350.0 1.336 bond_coeff @bond:B_2_b2w-O_3w 350.0 1.44 bond_coeff @bond:B_2_b2w-O_Rw 350.0 1.44 bond_coeff @bond:B_2_b2w-O_2w 350.0 1.34 bond_coeff @bond:B_2_b2w-O_2_b1w 350.0 1.34 bond_coeff @bond:B_2_b2w-O_2_b2w 700.0 1.34 bond_coeff @bond:B_2_b2w-O_1w 350.0 1.308 bond_coeff @bond:B_2_b2w-B_2w 350.0 1.57 bond_coeff @bond:B_2_b2w-B_2_b1w 350.0 1.57 bond_coeff @bond:B_2_b2w-B_2_b2w 700.0 1.57 bond_coeff @bond:Fw-H 350.0 0.931 bond_coeff @bond:Fw-H_HB 350.0 0.931 bond_coeff @bond:Fw-C_2 350.0 1.271 bond_coeff @bond:Fw-C_2_b1 350.0 1.271 bond_coeff @bond:Fw-C_2_b2 350.0 1.271 bond_coeff @bond:Fw-C_1 350.0 1.203 bond_coeff @bond:Fw-C_1_b1 350.0 1.203 bond_coeff @bond:Fw-H_B 350.0 1.111 bond_coeff @bond:Fw-B_3 350.0 1.481 bond_coeff @bond:Fw-Cl 350.0 1.598 bond_coeff @bond:Fw-Br 350.0 1.768 bond_coeff @bond:Fw-I 350.0 1.961 bond_coeff @bond:Fw-Si_3 350.0 1.538 bond_coeff @bond:Fw-S_3 350.0 1.641 bond_coeff @bond:Fw-Ga_3 350.0 1.811 bond_coeff @bond:Fw-Na 350.0 2.461 bond_coeff @bond:Fw-Ca 350.0 2.541 bond_coeff @bond:Fw-Fe 350.0 1.886 bond_coeff @bond:Fw-Zn 350.0 1.931 bond_coeff @bond:Fw-C_3w 350.0 1.371 bond_coeff @bond:Fw-C_Rw 350.0 1.301 bond_coeff @bond:Fw-C_Rw_b1 350.0 1.301 bond_coeff @bond:Fw-N_3w 350.0 1.303 bond_coeff @bond:Fw-N_Rw 350.0 1.251 bond_coeff @bond:Fw-N_R_b1w 350.0 1.251 bond_coeff @bond:Fw-N_2w 350.0 1.216 bond_coeff @bond:Fw-N_2_b1w 350.0 1.216 bond_coeff @bond:Fw-N_2_b2w 350.0 1.216 bond_coeff @bond:Fw-N_1w 350.0 1.157 bond_coeff @bond:Fw-O_3w 350.0 1.261 bond_coeff @bond:Fw-O_Rw 350.0 1.261 bond_coeff @bond:Fw-O_2w 350.0 1.161 bond_coeff @bond:Fw-O_2_b1w 350.0 1.161 bond_coeff @bond:Fw-O_2_b2w 350.0 1.161 bond_coeff @bond:Fw-O_1w 350.0 1.129 bond_coeff @bond:Fw-B_2w 350.0 1.391 bond_coeff @bond:Fw-B_2_b1w 350.0 1.391 bond_coeff @bond:Fw-B_2_b2w 350.0 1.391 bond_coeff @bond:Fw-Fw 350.0 1.212 bond_coeff @bond:Al_3w-H 350.0 1.367 bond_coeff @bond:Al_3w-H_HB 350.0 1.367 bond_coeff @bond:Al_3w-C_2 350.0 1.707 bond_coeff @bond:Al_3w-C_2_b1 350.0 1.707 bond_coeff @bond:Al_3w-C_2_b2 350.0 1.707 bond_coeff @bond:Al_3w-C_1 350.0 1.639 bond_coeff @bond:Al_3w-C_1_b1 350.0 1.639 bond_coeff @bond:Al_3w-H_B 350.0 1.547 bond_coeff @bond:Al_3w-B_3 350.0 1.917 bond_coeff @bond:Al_3w-Cl 350.0 2.034 bond_coeff @bond:Al_3w-Br 350.0 2.204 bond_coeff @bond:Al_3w-I 350.0 2.397 bond_coeff @bond:Al_3w-Si_3 350.0 1.974 bond_coeff @bond:Al_3w-S_3 350.0 2.077 bond_coeff @bond:Al_3w-Ga_3 350.0 2.247 bond_coeff @bond:Al_3w-Na 350.0 2.897 bond_coeff @bond:Al_3w-Ca 350.0 2.977 bond_coeff @bond:Al_3w-Fe 350.0 2.322 bond_coeff @bond:Al_3w-Zn 350.0 2.367 bond_coeff @bond:Al_3w-C_3w 350.0 1.807 bond_coeff @bond:Al_3w-C_Rw 350.0 1.737 bond_coeff @bond:Al_3w-C_Rw_b1 350.0 1.737 bond_coeff @bond:Al_3w-N_3w 350.0 1.739 bond_coeff @bond:Al_3w-N_Rw 350.0 1.687 bond_coeff @bond:Al_3w-N_R_b1w 350.0 1.687 bond_coeff @bond:Al_3w-N_2w 350.0 1.652 bond_coeff @bond:Al_3w-N_2_b1w 350.0 1.652 bond_coeff @bond:Al_3w-N_2_b2w 350.0 1.652 bond_coeff @bond:Al_3w-N_1w 350.0 1.593 bond_coeff @bond:Al_3w-O_3w 350.0 1.697 bond_coeff @bond:Al_3w-O_Rw 350.0 1.697 bond_coeff @bond:Al_3w-O_2w 350.0 1.597 bond_coeff @bond:Al_3w-O_2_b1w 350.0 1.597 bond_coeff @bond:Al_3w-O_2_b2w 350.0 1.597 bond_coeff @bond:Al_3w-O_1w 350.0 1.565 bond_coeff @bond:Al_3w-B_2w 350.0 1.827 bond_coeff @bond:Al_3w-B_2_b1w 350.0 1.827 bond_coeff @bond:Al_3w-B_2_b2w 350.0 1.827 bond_coeff @bond:Al_3w-Fw 350.0 1.648 bond_coeff @bond:Al_3w-Al_3w 350.0 2.084 bond_coeff @bond:P_3w-H 350.0 1.21 bond_coeff @bond:P_3w-H_HB 350.0 1.21 bond_coeff @bond:P_3w-C_2 350.0 1.55 bond_coeff @bond:P_3w-C_2_b1 350.0 1.55 bond_coeff @bond:P_3w-C_2_b2 350.0 1.55 bond_coeff @bond:P_3w-C_1 350.0 1.482 bond_coeff @bond:P_3w-C_1_b1 350.0 1.482 bond_coeff @bond:P_3w-H_B 350.0 1.39 bond_coeff @bond:P_3w-B_3 350.0 1.76 bond_coeff @bond:P_3w-Cl 350.0 1.877 bond_coeff @bond:P_3w-Br 350.0 2.047 bond_coeff @bond:P_3w-I 350.0 2.24 bond_coeff @bond:P_3w-Si_3 350.0 1.817 bond_coeff @bond:P_3w-S_3 350.0 1.92 bond_coeff @bond:P_3w-Ga_3 350.0 2.09 bond_coeff @bond:P_3w-Na 350.0 2.74 bond_coeff @bond:P_3w-Ca 350.0 2.82 bond_coeff @bond:P_3w-Fe 350.0 2.165 bond_coeff @bond:P_3w-Zn 350.0 2.21 bond_coeff @bond:P_3w-C_3w 350.0 1.65 bond_coeff @bond:P_3w-C_Rw 350.0 1.58 bond_coeff @bond:P_3w-C_Rw_b1 350.0 1.58 bond_coeff @bond:P_3w-N_3w 350.0 1.582 bond_coeff @bond:P_3w-N_Rw 350.0 1.53 bond_coeff @bond:P_3w-N_R_b1w 350.0 1.53 bond_coeff @bond:P_3w-N_2w 350.0 1.495 bond_coeff @bond:P_3w-N_2_b1w 350.0 1.495 bond_coeff @bond:P_3w-N_2_b2w 350.0 1.495 bond_coeff @bond:P_3w-N_1w 350.0 1.436 bond_coeff @bond:P_3w-O_3w 350.0 1.54 bond_coeff @bond:P_3w-O_Rw 350.0 1.54 bond_coeff @bond:P_3w-O_2w 350.0 1.44 bond_coeff @bond:P_3w-O_2_b1w 350.0 1.44 bond_coeff @bond:P_3w-O_2_b2w 350.0 1.44 bond_coeff @bond:P_3w-O_1w 350.0 1.408 bond_coeff @bond:P_3w-B_2w 350.0 1.67 bond_coeff @bond:P_3w-B_2_b1w 350.0 1.67 bond_coeff @bond:P_3w-B_2_b2w 350.0 1.67 bond_coeff @bond:P_3w-Fw 350.0 1.491 bond_coeff @bond:P_3w-Al_3w 350.0 1.927 bond_coeff @bond:P_3w-P_3w 350.0 1.77 bond_coeff @bond:Ge_3w-H 350.0 1.53 bond_coeff @bond:Ge_3w-H_HB 350.0 1.53 bond_coeff @bond:Ge_3w-C_2 350.0 1.87 bond_coeff @bond:Ge_3w-C_2_b1 350.0 1.87 bond_coeff @bond:Ge_3w-C_2_b2 350.0 1.87 bond_coeff @bond:Ge_3w-C_1 350.0 1.802 bond_coeff @bond:Ge_3w-C_1_b1 350.0 1.802 bond_coeff @bond:Ge_3w-H_B 350.0 1.71 bond_coeff @bond:Ge_3w-B_3 350.0 2.08 bond_coeff @bond:Ge_3w-Cl 350.0 2.197 bond_coeff @bond:Ge_3w-Br 350.0 2.367 bond_coeff @bond:Ge_3w-I 350.0 2.56 bond_coeff @bond:Ge_3w-Si_3 350.0 2.137 bond_coeff @bond:Ge_3w-S_3 350.0 2.24 bond_coeff @bond:Ge_3w-Ga_3 350.0 2.41 bond_coeff @bond:Ge_3w-Na 350.0 3.06 bond_coeff @bond:Ge_3w-Ca 350.0 3.14 bond_coeff @bond:Ge_3w-Fe 350.0 2.485 bond_coeff @bond:Ge_3w-Zn 350.0 2.53 bond_coeff @bond:Ge_3w-C_3w 350.0 1.97 bond_coeff @bond:Ge_3w-C_Rw 350.0 1.9 bond_coeff @bond:Ge_3w-C_Rw_b1 350.0 1.9 bond_coeff @bond:Ge_3w-N_3w 350.0 1.902 bond_coeff @bond:Ge_3w-N_Rw 350.0 1.85 bond_coeff @bond:Ge_3w-N_R_b1w 350.0 1.85 bond_coeff @bond:Ge_3w-N_2w 350.0 1.815 bond_coeff @bond:Ge_3w-N_2_b1w 350.0 1.815 bond_coeff @bond:Ge_3w-N_2_b2w 350.0 1.815 bond_coeff @bond:Ge_3w-N_1w 350.0 1.756 bond_coeff @bond:Ge_3w-O_3w 350.0 1.86 bond_coeff @bond:Ge_3w-O_Rw 350.0 1.86 bond_coeff @bond:Ge_3w-O_2w 350.0 1.76 bond_coeff @bond:Ge_3w-O_2_b1w 350.0 1.76 bond_coeff @bond:Ge_3w-O_2_b2w 350.0 1.76 bond_coeff @bond:Ge_3w-O_1w 350.0 1.728 bond_coeff @bond:Ge_3w-B_2w 350.0 1.99 bond_coeff @bond:Ge_3w-B_2_b1w 350.0 1.99 bond_coeff @bond:Ge_3w-B_2_b2w 350.0 1.99 bond_coeff @bond:Ge_3w-Fw 350.0 1.811 bond_coeff @bond:Ge_3w-Al_3w 350.0 2.247 bond_coeff @bond:Ge_3w-P_3w 350.0 2.09 bond_coeff @bond:Ge_3w-Ge_3w 350.0 2.41 bond_coeff @bond:As_3w-H 350.0 1.53 bond_coeff @bond:As_3w-H_HB 350.0 1.53 bond_coeff @bond:As_3w-C_2 350.0 1.87 bond_coeff @bond:As_3w-C_2_b1 350.0 1.87 bond_coeff @bond:As_3w-C_2_b2 350.0 1.87 bond_coeff @bond:As_3w-C_1 350.0 1.802 bond_coeff @bond:As_3w-C_1_b1 350.0 1.802 bond_coeff @bond:As_3w-H_B 350.0 1.71 bond_coeff @bond:As_3w-B_3 350.0 2.08 bond_coeff @bond:As_3w-Cl 350.0 2.197 bond_coeff @bond:As_3w-Br 350.0 2.367 bond_coeff @bond:As_3w-I 350.0 2.56 bond_coeff @bond:As_3w-Si_3 350.0 2.137 bond_coeff @bond:As_3w-S_3 350.0 2.24 bond_coeff @bond:As_3w-Ga_3 350.0 2.41 bond_coeff @bond:As_3w-Na 350.0 3.06 bond_coeff @bond:As_3w-Ca 350.0 3.14 bond_coeff @bond:As_3w-Fe 350.0 2.485 bond_coeff @bond:As_3w-Zn 350.0 2.53 bond_coeff @bond:As_3w-C_3w 350.0 1.97 bond_coeff @bond:As_3w-C_Rw 350.0 1.9 bond_coeff @bond:As_3w-C_Rw_b1 350.0 1.9 bond_coeff @bond:As_3w-N_3w 350.0 1.902 bond_coeff @bond:As_3w-N_Rw 350.0 1.85 bond_coeff @bond:As_3w-N_R_b1w 350.0 1.85 bond_coeff @bond:As_3w-N_2w 350.0 1.815 bond_coeff @bond:As_3w-N_2_b1w 350.0 1.815 bond_coeff @bond:As_3w-N_2_b2w 350.0 1.815 bond_coeff @bond:As_3w-N_1w 350.0 1.756 bond_coeff @bond:As_3w-O_3w 350.0 1.86 bond_coeff @bond:As_3w-O_Rw 350.0 1.86 bond_coeff @bond:As_3w-O_2w 350.0 1.76 bond_coeff @bond:As_3w-O_2_b1w 350.0 1.76 bond_coeff @bond:As_3w-O_2_b2w 350.0 1.76 bond_coeff @bond:As_3w-O_1w 350.0 1.728 bond_coeff @bond:As_3w-B_2w 350.0 1.99 bond_coeff @bond:As_3w-B_2_b1w 350.0 1.99 bond_coeff @bond:As_3w-B_2_b2w 350.0 1.99 bond_coeff @bond:As_3w-Fw 350.0 1.811 bond_coeff @bond:As_3w-Al_3w 350.0 2.247 bond_coeff @bond:As_3w-P_3w 350.0 2.09 bond_coeff @bond:As_3w-Ge_3w 350.0 2.41 bond_coeff @bond:As_3w-As_3w 350.0 2.41 bond_coeff @bond:Se_3w-H 350.0 1.53 bond_coeff @bond:Se_3w-H_HB 350.0 1.53 bond_coeff @bond:Se_3w-C_2 350.0 1.87 bond_coeff @bond:Se_3w-C_2_b1 350.0 1.87 bond_coeff @bond:Se_3w-C_2_b2 350.0 1.87 bond_coeff @bond:Se_3w-C_1 350.0 1.802 bond_coeff @bond:Se_3w-C_1_b1 350.0 1.802 bond_coeff @bond:Se_3w-H_B 350.0 1.71 bond_coeff @bond:Se_3w-B_3 350.0 2.08 bond_coeff @bond:Se_3w-Cl 350.0 2.197 bond_coeff @bond:Se_3w-Br 350.0 2.367 bond_coeff @bond:Se_3w-I 350.0 2.56 bond_coeff @bond:Se_3w-Si_3 350.0 2.137 bond_coeff @bond:Se_3w-S_3 350.0 2.24 bond_coeff @bond:Se_3w-Ga_3 350.0 2.41 bond_coeff @bond:Se_3w-Na 350.0 3.06 bond_coeff @bond:Se_3w-Ca 350.0 3.14 bond_coeff @bond:Se_3w-Fe 350.0 2.485 bond_coeff @bond:Se_3w-Zn 350.0 2.53 bond_coeff @bond:Se_3w-C_3w 350.0 1.97 bond_coeff @bond:Se_3w-C_Rw 350.0 1.9 bond_coeff @bond:Se_3w-C_Rw_b1 350.0 1.9 bond_coeff @bond:Se_3w-N_3w 350.0 1.902 bond_coeff @bond:Se_3w-N_Rw 350.0 1.85 bond_coeff @bond:Se_3w-N_R_b1w 350.0 1.85 bond_coeff @bond:Se_3w-N_2w 350.0 1.815 bond_coeff @bond:Se_3w-N_2_b1w 350.0 1.815 bond_coeff @bond:Se_3w-N_2_b2w 350.0 1.815 bond_coeff @bond:Se_3w-N_1w 350.0 1.756 bond_coeff @bond:Se_3w-O_3w 350.0 1.86 bond_coeff @bond:Se_3w-O_Rw 350.0 1.86 bond_coeff @bond:Se_3w-O_2w 350.0 1.76 bond_coeff @bond:Se_3w-O_2_b1w 350.0 1.76 bond_coeff @bond:Se_3w-O_2_b2w 350.0 1.76 bond_coeff @bond:Se_3w-O_1w 350.0 1.728 bond_coeff @bond:Se_3w-B_2w 350.0 1.99 bond_coeff @bond:Se_3w-B_2_b1w 350.0 1.99 bond_coeff @bond:Se_3w-B_2_b2w 350.0 1.99 bond_coeff @bond:Se_3w-Fw 350.0 1.811 bond_coeff @bond:Se_3w-Al_3w 350.0 2.247 bond_coeff @bond:Se_3w-P_3w 350.0 2.09 bond_coeff @bond:Se_3w-Ge_3w 350.0 2.41 bond_coeff @bond:Se_3w-As_3w 350.0 2.41 bond_coeff @bond:Se_3w-Se_3w 350.0 2.41 bond_coeff @bond:In_3w-H 350.0 1.71 bond_coeff @bond:In_3w-H_HB 350.0 1.71 bond_coeff @bond:In_3w-C_2 350.0 2.05 bond_coeff @bond:In_3w-C_2_b1 350.0 2.05 bond_coeff @bond:In_3w-C_2_b2 350.0 2.05 bond_coeff @bond:In_3w-C_1 350.0 1.982 bond_coeff @bond:In_3w-C_1_b1 350.0 1.982 bond_coeff @bond:In_3w-H_B 350.0 1.89 bond_coeff @bond:In_3w-B_3 350.0 2.26 bond_coeff @bond:In_3w-Cl 350.0 2.377 bond_coeff @bond:In_3w-Br 350.0 2.547 bond_coeff @bond:In_3w-I 350.0 2.74 bond_coeff @bond:In_3w-Si_3 350.0 2.317 bond_coeff @bond:In_3w-S_3 350.0 2.42 bond_coeff @bond:In_3w-Ga_3 350.0 2.59 bond_coeff @bond:In_3w-Na 350.0 3.24 bond_coeff @bond:In_3w-Ca 350.0 3.32 bond_coeff @bond:In_3w-Fe 350.0 2.665 bond_coeff @bond:In_3w-Zn 350.0 2.71 bond_coeff @bond:In_3w-C_3w 350.0 2.15 bond_coeff @bond:In_3w-C_Rw 350.0 2.08 bond_coeff @bond:In_3w-C_Rw_b1 350.0 2.08 bond_coeff @bond:In_3w-N_3w 350.0 2.082 bond_coeff @bond:In_3w-N_Rw 350.0 2.03 bond_coeff @bond:In_3w-N_R_b1w 350.0 2.03 bond_coeff @bond:In_3w-N_2w 350.0 1.995 bond_coeff @bond:In_3w-N_2_b1w 350.0 1.995 bond_coeff @bond:In_3w-N_2_b2w 350.0 1.995 bond_coeff @bond:In_3w-N_1w 350.0 1.936 bond_coeff @bond:In_3w-O_3w 350.0 2.04 bond_coeff @bond:In_3w-O_Rw 350.0 2.04 bond_coeff @bond:In_3w-O_2w 350.0 1.94 bond_coeff @bond:In_3w-O_2_b1w 350.0 1.94 bond_coeff @bond:In_3w-O_2_b2w 350.0 1.94 bond_coeff @bond:In_3w-O_1w 350.0 1.908 bond_coeff @bond:In_3w-B_2w 350.0 2.17 bond_coeff @bond:In_3w-B_2_b1w 350.0 2.17 bond_coeff @bond:In_3w-B_2_b2w 350.0 2.17 bond_coeff @bond:In_3w-Fw 350.0 1.991 bond_coeff @bond:In_3w-Al_3w 350.0 2.427 bond_coeff @bond:In_3w-P_3w 350.0 2.27 bond_coeff @bond:In_3w-Ge_3w 350.0 2.59 bond_coeff @bond:In_3w-As_3w 350.0 2.59 bond_coeff @bond:In_3w-Se_3w 350.0 2.59 bond_coeff @bond:In_3w-In_3w 350.0 2.77 bond_coeff @bond:Sn_3w-H 350.0 1.693 bond_coeff @bond:Sn_3w-H_HB 350.0 1.693 bond_coeff @bond:Sn_3w-C_2 350.0 2.033 bond_coeff @bond:Sn_3w-C_2_b1 350.0 2.033 bond_coeff @bond:Sn_3w-C_2_b2 350.0 2.033 bond_coeff @bond:Sn_3w-C_1 350.0 1.965 bond_coeff @bond:Sn_3w-C_1_b1 350.0 1.965 bond_coeff @bond:Sn_3w-H_B 350.0 1.873 bond_coeff @bond:Sn_3w-B_3 350.0 2.243 bond_coeff @bond:Sn_3w-Cl 350.0 2.36 bond_coeff @bond:Sn_3w-Br 350.0 2.53 bond_coeff @bond:Sn_3w-I 350.0 2.723 bond_coeff @bond:Sn_3w-Si_3 350.0 2.3 bond_coeff @bond:Sn_3w-S_3 350.0 2.403 bond_coeff @bond:Sn_3w-Ga_3 350.0 2.573 bond_coeff @bond:Sn_3w-Na 350.0 3.223 bond_coeff @bond:Sn_3w-Ca 350.0 3.303 bond_coeff @bond:Sn_3w-Fe 350.0 2.648 bond_coeff @bond:Sn_3w-Zn 350.0 2.693 bond_coeff @bond:Sn_3w-C_3w 350.0 2.133 bond_coeff @bond:Sn_3w-C_Rw 350.0 2.063 bond_coeff @bond:Sn_3w-C_Rw_b1 350.0 2.063 bond_coeff @bond:Sn_3w-N_3w 350.0 2.065 bond_coeff @bond:Sn_3w-N_Rw 350.0 2.013 bond_coeff @bond:Sn_3w-N_R_b1w 350.0 2.013 bond_coeff @bond:Sn_3w-N_2w 350.0 1.978 bond_coeff @bond:Sn_3w-N_2_b1w 350.0 1.978 bond_coeff @bond:Sn_3w-N_2_b2w 350.0 1.978 bond_coeff @bond:Sn_3w-N_1w 350.0 1.919 bond_coeff @bond:Sn_3w-O_3w 350.0 2.023 bond_coeff @bond:Sn_3w-O_Rw 350.0 2.023 bond_coeff @bond:Sn_3w-O_2w 350.0 1.923 bond_coeff @bond:Sn_3w-O_2_b1w 350.0 1.923 bond_coeff @bond:Sn_3w-O_2_b2w 350.0 1.923 bond_coeff @bond:Sn_3w-O_1w 350.0 1.891 bond_coeff @bond:Sn_3w-B_2w 350.0 2.153 bond_coeff @bond:Sn_3w-B_2_b1w 350.0 2.153 bond_coeff @bond:Sn_3w-B_2_b2w 350.0 2.153 bond_coeff @bond:Sn_3w-Fw 350.0 1.974 bond_coeff @bond:Sn_3w-Al_3w 350.0 2.41 bond_coeff @bond:Sn_3w-P_3w 350.0 2.253 bond_coeff @bond:Sn_3w-Ge_3w 350.0 2.573 bond_coeff @bond:Sn_3w-As_3w 350.0 2.573 bond_coeff @bond:Sn_3w-Se_3w 350.0 2.573 bond_coeff @bond:Sn_3w-In_3w 350.0 2.753 bond_coeff @bond:Sn_3w-Sn_3w 350.0 2.736 bond_coeff @bond:Sb_3w-H 350.0 1.752 bond_coeff @bond:Sb_3w-H_HB 350.0 1.752 bond_coeff @bond:Sb_3w-C_2 350.0 2.092 bond_coeff @bond:Sb_3w-C_2_b1 350.0 2.092 bond_coeff @bond:Sb_3w-C_2_b2 350.0 2.092 bond_coeff @bond:Sb_3w-C_1 350.0 2.024 bond_coeff @bond:Sb_3w-C_1_b1 350.0 2.024 bond_coeff @bond:Sb_3w-H_B 350.0 1.932 bond_coeff @bond:Sb_3w-B_3 350.0 2.302 bond_coeff @bond:Sb_3w-Cl 350.0 2.419 bond_coeff @bond:Sb_3w-Br 350.0 2.589 bond_coeff @bond:Sb_3w-I 350.0 2.782 bond_coeff @bond:Sb_3w-Si_3 350.0 2.359 bond_coeff @bond:Sb_3w-S_3 350.0 2.462 bond_coeff @bond:Sb_3w-Ga_3 350.0 2.632 bond_coeff @bond:Sb_3w-Na 350.0 3.282 bond_coeff @bond:Sb_3w-Ca 350.0 3.362 bond_coeff @bond:Sb_3w-Fe 350.0 2.707 bond_coeff @bond:Sb_3w-Zn 350.0 2.752 bond_coeff @bond:Sb_3w-C_3w 350.0 2.192 bond_coeff @bond:Sb_3w-C_Rw 350.0 2.122 bond_coeff @bond:Sb_3w-C_Rw_b1 350.0 2.122 bond_coeff @bond:Sb_3w-N_3w 350.0 2.124 bond_coeff @bond:Sb_3w-N_Rw 350.0 2.072 bond_coeff @bond:Sb_3w-N_R_b1w 350.0 2.072 bond_coeff @bond:Sb_3w-N_2w 350.0 2.037 bond_coeff @bond:Sb_3w-N_2_b1w 350.0 2.037 bond_coeff @bond:Sb_3w-N_2_b2w 350.0 2.037 bond_coeff @bond:Sb_3w-N_1w 350.0 1.978 bond_coeff @bond:Sb_3w-O_3w 350.0 2.082 bond_coeff @bond:Sb_3w-O_Rw 350.0 2.082 bond_coeff @bond:Sb_3w-O_2w 350.0 1.982 bond_coeff @bond:Sb_3w-O_2_b1w 350.0 1.982 bond_coeff @bond:Sb_3w-O_2_b2w 350.0 1.982 bond_coeff @bond:Sb_3w-O_1w 350.0 1.95 bond_coeff @bond:Sb_3w-B_2w 350.0 2.212 bond_coeff @bond:Sb_3w-B_2_b1w 350.0 2.212 bond_coeff @bond:Sb_3w-B_2_b2w 350.0 2.212 bond_coeff @bond:Sb_3w-Fw 350.0 2.033 bond_coeff @bond:Sb_3w-Al_3w 350.0 2.469 bond_coeff @bond:Sb_3w-P_3w 350.0 2.312 bond_coeff @bond:Sb_3w-Ge_3w 350.0 2.632 bond_coeff @bond:Sb_3w-As_3w 350.0 2.632 bond_coeff @bond:Sb_3w-Se_3w 350.0 2.632 bond_coeff @bond:Sb_3w-In_3w 350.0 2.812 bond_coeff @bond:Sb_3w-Sn_3w 350.0 2.795 bond_coeff @bond:Sb_3w-Sb_3w 350.0 2.854 bond_coeff @bond:Te_3w-H 350.0 1.6 bond_coeff @bond:Te_3w-H_HB 350.0 1.6 bond_coeff @bond:Te_3w-C_2 350.0 1.94 bond_coeff @bond:Te_3w-C_2_b1 350.0 1.94 bond_coeff @bond:Te_3w-C_2_b2 350.0 1.94 bond_coeff @bond:Te_3w-C_1 350.0 1.872 bond_coeff @bond:Te_3w-C_1_b1 350.0 1.872 bond_coeff @bond:Te_3w-H_B 350.0 1.78 bond_coeff @bond:Te_3w-B_3 350.0 2.15 bond_coeff @bond:Te_3w-Cl 350.0 2.267 bond_coeff @bond:Te_3w-Br 350.0 2.437 bond_coeff @bond:Te_3w-I 350.0 2.63 bond_coeff @bond:Te_3w-Si_3 350.0 2.207 bond_coeff @bond:Te_3w-S_3 350.0 2.31 bond_coeff @bond:Te_3w-Ga_3 350.0 2.48 bond_coeff @bond:Te_3w-Na 350.0 3.13 bond_coeff @bond:Te_3w-Ca 350.0 3.21 bond_coeff @bond:Te_3w-Fe 350.0 2.555 bond_coeff @bond:Te_3w-Zn 350.0 2.6 bond_coeff @bond:Te_3w-C_3w 350.0 2.04 bond_coeff @bond:Te_3w-C_Rw 350.0 1.97 bond_coeff @bond:Te_3w-C_Rw_b1 350.0 1.97 bond_coeff @bond:Te_3w-N_3w 350.0 1.972 bond_coeff @bond:Te_3w-N_Rw 350.0 1.92 bond_coeff @bond:Te_3w-N_R_b1w 350.0 1.92 bond_coeff @bond:Te_3w-N_2w 350.0 1.885 bond_coeff @bond:Te_3w-N_2_b1w 350.0 1.885 bond_coeff @bond:Te_3w-N_2_b2w 350.0 1.885 bond_coeff @bond:Te_3w-N_1w 350.0 1.826 bond_coeff @bond:Te_3w-O_3w 350.0 1.93 bond_coeff @bond:Te_3w-O_Rw 350.0 1.93 bond_coeff @bond:Te_3w-O_2w 350.0 1.83 bond_coeff @bond:Te_3w-O_2_b1w 350.0 1.83 bond_coeff @bond:Te_3w-O_2_b2w 350.0 1.83 bond_coeff @bond:Te_3w-O_1w 350.0 1.798 bond_coeff @bond:Te_3w-B_2w 350.0 2.06 bond_coeff @bond:Te_3w-B_2_b1w 350.0 2.06 bond_coeff @bond:Te_3w-B_2_b2w 350.0 2.06 bond_coeff @bond:Te_3w-Fw 350.0 1.881 bond_coeff @bond:Te_3w-Al_3w 350.0 2.317 bond_coeff @bond:Te_3w-P_3w 350.0 2.16 bond_coeff @bond:Te_3w-Ge_3w 350.0 2.48 bond_coeff @bond:Te_3w-As_3w 350.0 2.48 bond_coeff @bond:Te_3w-Se_3w 350.0 2.48 bond_coeff @bond:Te_3w-In_3w 350.0 2.66 bond_coeff @bond:Te_3w-Sn_3w 350.0 2.643 bond_coeff @bond:Te_3w-Sb_3w 350.0 2.702 bond_coeff @bond:Te_3w-Te_3w 350.0 2.55 } # End of 2-body (bonded) interactions # Angle Data by Type: write_once("Data Angles By Type") { @angle:H @atom:* @atom:H* @atom:* @angle:H_HB @atom:* @atom:H_HB* @atom:* @angle:H_B @atom:* @atom:H_B* @atom:* @angle:B_3 @atom:* @atom:B_3* @atom:* @angle:C_3 @atom:* @atom:C_3* @atom:* @angle:N_3 @atom:* @atom:N_3* @atom:* @angle:O_3 @atom:* @atom:O_3* @atom:* @angle:F @atom:* @atom:F* @atom:* @angle:Al_3 @atom:* @atom:Al_3* @atom:* @angle:Si_3 @atom:* @atom:Si_3* @atom:* @angle:P_3 @atom:* @atom:P_3* @atom:* @angle:S_3 @atom:* @atom:S_3* @atom:* @angle:Cl @atom:* @atom:Cl* @atom:* @angle:Ga_3 @atom:* @atom:Ga_3* @atom:* @angle:Ge_3 @atom:* @atom:Ge_3* @atom:* @angle:As_3 @atom:* @atom:As_3* @atom:* @angle:Se_3 @atom:* @atom:Se_3* @atom:* @angle:Br @atom:* @atom:Br* @atom:* @angle:In_3 @atom:* @atom:In_3* @atom:* @angle:Sn_3 @atom:* @atom:Sn_3* @atom:* @angle:Sb_3 @atom:* @atom:Sb_3* @atom:* @angle:Te_3 @atom:* @atom:Te_3* @atom:* @angle:I @atom:* @atom:I* @atom:* @angle:Na @atom:* @atom:Na* @atom:* @angle:Ca @atom:* @atom:Ca* @atom:* @angle:Fe @atom:* @atom:Fe* @atom:* @angle:Zn @atom:* @atom:Zn* @atom:* @angle:_2 @atom:* @atom:*_2* @atom:* @angle:_1 @atom:* @atom:*_1* @atom:* @angle:_R @atom:* @atom:*_R* @atom:* } # End of Angle Data by Type # 3-body (angle) interactions: write_once("In Settings") { angle_coeff @angle:H 50.0 180.0 angle_coeff @angle:H_HB 50.0 180.0 angle_coeff @angle:H_B 50.0 90.0 angle_coeff @angle:B_3 50.0 109.471 angle_coeff @angle:C_3 50.0 109.471 angle_coeff @angle:N_3 50.0 106.7 angle_coeff @angle:O_3 50.0 104.51 angle_coeff @angle:F 50.0 180.0 angle_coeff @angle:Al_3 50.0 109.471 angle_coeff @angle:Si_3 50.0 109.471 angle_coeff @angle:P_3 50.0 93.3 angle_coeff @angle:S_3 50.0 92.1 angle_coeff @angle:Cl 50.0 180.0 angle_coeff @angle:Ga_3 50.0 109.471 angle_coeff @angle:Ge_3 50.0 109.471 angle_coeff @angle:As_3 50.0 92.1 angle_coeff @angle:Se_3 50.0 90.6 angle_coeff @angle:Br 50.0 180.0 angle_coeff @angle:In_3 50.0 109.471 angle_coeff @angle:Sn_3 50.0 109.471 angle_coeff @angle:Sb_3 50.0 91.6 angle_coeff @angle:Te_3 50.0 90.3 angle_coeff @angle:I 50.0 180.0 angle_coeff @angle:Na 50.0 90.0 angle_coeff @angle:Ca 50.0 90.0 angle_coeff @angle:Fe 50.0 90.0 angle_coeff @angle:Zn 50.0 109.471 angle_coeff @angle:_2 50.0 120.0 angle_coeff @angle:_1 50.0 180.0 angle_coeff @angle:_R 50.0 120.0 } # End of 3-body (angle) interactions # Dihedral Data by Type: write_once("Data Dihedrals By Type") { @dihedral:B_3-B_3 @atom:* @atom:B_3 @atom:B_3 @atom:* @dihedral:B_3-Al_3_d1 @atom:* @atom:B_3 @atom:Al_3_d1 @atom:* @dihedral:B_3-Al_3_d2 @atom:* @atom:B_3 @atom:Al_3_d2 @atom:* @dihedral:B_3-Si_3 @atom:* @atom:B_3 @atom:Si_3 @atom:* @dihedral:B_3-P_3_d2 @atom:* @atom:B_3 @atom:P_3_d2 @atom:* @dihedral:B_3-P_3_d3 @atom:* @atom:B_3 @atom:P_3_d3 @atom:* @dihedral:B_3-P_3_d4 @atom:* @atom:B_3 @atom:P_3_d4 @atom:* @dihedral:B_3-S_3 @atom:* @atom:B_3 @atom:S_3 @atom:* @dihedral:B_3-Ga_3 @atom:* @atom:B_3 @atom:Ga_3 @atom:* @dihedral:B_3-Ge_3_d1 @atom:* @atom:B_3 @atom:Ge_3_d1 @atom:* @dihedral:B_3-Ge_3_d2 @atom:* @atom:B_3 @atom:Ge_3_d2 @atom:* @dihedral:B_3-Ge_3_d3 @atom:* @atom:B_3 @atom:Ge_3_d3 @atom:* @dihedral:B_3-As_3_d1 @atom:* @atom:B_3 @atom:As_3_d1 @atom:* @dihedral:B_3-As_3_d2 @atom:* @atom:B_3 @atom:As_3_d2 @atom:* @dihedral:B_3-As_3_d3 @atom:* @atom:B_3 @atom:As_3_d3 @atom:* @dihedral:B_3-As_3_d4 @atom:* @atom:B_3 @atom:As_3_d4 @atom:* @dihedral:B_3-Se_3_d1 @atom:* @atom:B_3 @atom:Se_3_d1 @atom:* @dihedral:B_3-Se_3_d2 @atom:* @atom:B_3 @atom:Se_3_d2 @atom:* @dihedral:B_3-Se_3_d3 @atom:* @atom:B_3 @atom:Se_3_d3 @atom:* @dihedral:B_3-Se_3_d5 @atom:* @atom:B_3 @atom:Se_3_d5 @atom:* @dihedral:B_3-In_3_d1 @atom:* @atom:B_3 @atom:In_3_d1 @atom:* @dihedral:B_3-In_3_d2 @atom:* @atom:B_3 @atom:In_3_d2 @atom:* @dihedral:B_3-Sn_3_d2 @atom:* @atom:B_3 @atom:Sn_3_d2 @atom:* @dihedral:B_3-Sn_3_d3 @atom:* @atom:B_3 @atom:Sn_3_d3 @atom:* @dihedral:B_3-Sb_3_d2 @atom:* @atom:B_3 @atom:Sb_3_d2 @atom:* @dihedral:B_3-Sb_3_d3 @atom:* @atom:B_3 @atom:Sb_3_d3 @atom:* @dihedral:B_3-Sb_3_d4 @atom:* @atom:B_3 @atom:Sb_3_d4 @atom:* @dihedral:B_3-Te_3_d1 @atom:* @atom:B_3 @atom:Te_3_d1 @atom:* @dihedral:B_3-Te_3_d2 @atom:* @atom:B_3 @atom:Te_3_d2 @atom:* @dihedral:B_3-Te_3_d3 @atom:* @atom:B_3 @atom:Te_3_d3 @atom:* @dihedral:B_3-Te_3_d5 @atom:* @atom:B_3 @atom:Te_3_d5 @atom:* @dihedral:B_3-C_3w @atom:* @atom:B_3 @atom:C_3* @atom:* @dihedral:B_3-N_3w @atom:* @atom:B_3 @atom:N_3* @atom:* @dihedral:B_3-O_3w @atom:* @atom:B_3 @atom:O_3* @atom:* @dihedral:Al_3_d1-B_3 @atom:* @atom:Al_3_d1 @atom:B_3 @atom:* @dihedral:Al_3_d1-Al_3_d1 @atom:* @atom:Al_3_d1 @atom:Al_3_d1 @atom:* @dihedral:Al_3_d1-Al_3_d2 @atom:* @atom:Al_3_d1 @atom:Al_3_d2 @atom:* @dihedral:Al_3_d1-Si_3 @atom:* @atom:Al_3_d1 @atom:Si_3 @atom:* @dihedral:Al_3_d1-P_3_d2 @atom:* @atom:Al_3_d1 @atom:P_3_d2 @atom:* @dihedral:Al_3_d1-P_3_d3 @atom:* @atom:Al_3_d1 @atom:P_3_d3 @atom:* @dihedral:Al_3_d1-P_3_d4 @atom:* @atom:Al_3_d1 @atom:P_3_d4 @atom:* @dihedral:Al_3_d1-S_3 @atom:* @atom:Al_3_d1 @atom:S_3 @atom:* @dihedral:Al_3_d1-Ga_3 @atom:* @atom:Al_3_d1 @atom:Ga_3 @atom:* @dihedral:Al_3_d1-Ge_3_d1 @atom:* @atom:Al_3_d1 @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d1-Ge_3_d2 @atom:* @atom:Al_3_d1 @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d1-Ge_3_d3 @atom:* @atom:Al_3_d1 @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d1-As_3_d1 @atom:* @atom:Al_3_d1 @atom:As_3_d1 @atom:* @dihedral:Al_3_d1-As_3_d2 @atom:* @atom:Al_3_d1 @atom:As_3_d2 @atom:* @dihedral:Al_3_d1-As_3_d3 @atom:* @atom:Al_3_d1 @atom:As_3_d3 @atom:* @dihedral:Al_3_d1-As_3_d4 @atom:* @atom:Al_3_d1 @atom:As_3_d4 @atom:* @dihedral:Al_3_d1-Se_3_d1 @atom:* @atom:Al_3_d1 @atom:Se_3_d1 @atom:* @dihedral:Al_3_d1-Se_3_d2 @atom:* @atom:Al_3_d1 @atom:Se_3_d2 @atom:* @dihedral:Al_3_d1-Se_3_d3 @atom:* @atom:Al_3_d1 @atom:Se_3_d3 @atom:* @dihedral:Al_3_d1-Se_3_d5 @atom:* @atom:Al_3_d1 @atom:Se_3_d5 @atom:* @dihedral:Al_3_d1-In_3_d1 @atom:* @atom:Al_3_d1 @atom:In_3_d1 @atom:* @dihedral:Al_3_d1-In_3_d2 @atom:* @atom:Al_3_d1 @atom:In_3_d2 @atom:* @dihedral:Al_3_d1-Sn_3_d2 @atom:* @atom:Al_3_d1 @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d1-Sn_3_d3 @atom:* @atom:Al_3_d1 @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d1-Sb_3_d2 @atom:* @atom:Al_3_d1 @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d1-Sb_3_d3 @atom:* @atom:Al_3_d1 @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d1-Sb_3_d4 @atom:* @atom:Al_3_d1 @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d1-Te_3_d1 @atom:* @atom:Al_3_d1 @atom:Te_3_d1 @atom:* @dihedral:Al_3_d1-Te_3_d2 @atom:* @atom:Al_3_d1 @atom:Te_3_d2 @atom:* @dihedral:Al_3_d1-Te_3_d3 @atom:* @atom:Al_3_d1 @atom:Te_3_d3 @atom:* @dihedral:Al_3_d1-Te_3_d5 @atom:* @atom:Al_3_d1 @atom:Te_3_d5 @atom:* @dihedral:Al_3_d1-C_3w @atom:* @atom:Al_3_d1 @atom:C_3* @atom:* @dihedral:Al_3_d1-N_3w @atom:* @atom:Al_3_d1 @atom:N_3* @atom:* @dihedral:Al_3_d1-O_3w @atom:* @atom:Al_3_d1 @atom:O_3* @atom:* @dihedral:Al_3_d2-B_3 @atom:* @atom:Al_3_d2 @atom:B_3 @atom:* @dihedral:Al_3_d2-Al_3_d1 @atom:* @atom:Al_3_d2 @atom:Al_3_d1 @atom:* @dihedral:Al_3_d2-Al_3_d2 @atom:* @atom:Al_3_d2 @atom:Al_3_d2 @atom:* @dihedral:Al_3_d2-Si_3 @atom:* @atom:Al_3_d2 @atom:Si_3 @atom:* @dihedral:Al_3_d2-P_3_d2 @atom:* @atom:Al_3_d2 @atom:P_3_d2 @atom:* @dihedral:Al_3_d2-P_3_d3 @atom:* @atom:Al_3_d2 @atom:P_3_d3 @atom:* @dihedral:Al_3_d2-P_3_d4 @atom:* @atom:Al_3_d2 @atom:P_3_d4 @atom:* @dihedral:Al_3_d2-S_3 @atom:* @atom:Al_3_d2 @atom:S_3 @atom:* @dihedral:Al_3_d2-Ga_3 @atom:* @atom:Al_3_d2 @atom:Ga_3 @atom:* @dihedral:Al_3_d2-Ge_3_d1 @atom:* @atom:Al_3_d2 @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d2-Ge_3_d2 @atom:* @atom:Al_3_d2 @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d2-Ge_3_d3 @atom:* @atom:Al_3_d2 @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d2-As_3_d1 @atom:* @atom:Al_3_d2 @atom:As_3_d1 @atom:* @dihedral:Al_3_d2-As_3_d2 @atom:* @atom:Al_3_d2 @atom:As_3_d2 @atom:* @dihedral:Al_3_d2-As_3_d3 @atom:* @atom:Al_3_d2 @atom:As_3_d3 @atom:* @dihedral:Al_3_d2-As_3_d4 @atom:* @atom:Al_3_d2 @atom:As_3_d4 @atom:* @dihedral:Al_3_d2-Se_3_d1 @atom:* @atom:Al_3_d2 @atom:Se_3_d1 @atom:* @dihedral:Al_3_d2-Se_3_d2 @atom:* @atom:Al_3_d2 @atom:Se_3_d2 @atom:* @dihedral:Al_3_d2-Se_3_d3 @atom:* @atom:Al_3_d2 @atom:Se_3_d3 @atom:* @dihedral:Al_3_d2-Se_3_d5 @atom:* @atom:Al_3_d2 @atom:Se_3_d5 @atom:* @dihedral:Al_3_d2-In_3_d1 @atom:* @atom:Al_3_d2 @atom:In_3_d1 @atom:* @dihedral:Al_3_d2-In_3_d2 @atom:* @atom:Al_3_d2 @atom:In_3_d2 @atom:* @dihedral:Al_3_d2-Sn_3_d2 @atom:* @atom:Al_3_d2 @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d2-Sn_3_d3 @atom:* @atom:Al_3_d2 @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d2-Sb_3_d2 @atom:* @atom:Al_3_d2 @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d2-Sb_3_d3 @atom:* @atom:Al_3_d2 @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d2-Sb_3_d4 @atom:* @atom:Al_3_d2 @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d2-Te_3_d1 @atom:* @atom:Al_3_d2 @atom:Te_3_d1 @atom:* @dihedral:Al_3_d2-Te_3_d2 @atom:* @atom:Al_3_d2 @atom:Te_3_d2 @atom:* @dihedral:Al_3_d2-Te_3_d3 @atom:* @atom:Al_3_d2 @atom:Te_3_d3 @atom:* @dihedral:Al_3_d2-Te_3_d5 @atom:* @atom:Al_3_d2 @atom:Te_3_d5 @atom:* @dihedral:Al_3_d2-C_3w @atom:* @atom:Al_3_d2 @atom:C_3* @atom:* @dihedral:Al_3_d2-N_3w @atom:* @atom:Al_3_d2 @atom:N_3* @atom:* @dihedral:Al_3_d2-O_3w @atom:* @atom:Al_3_d2 @atom:O_3* @atom:* @dihedral:Si_3-B_3 @atom:* @atom:Si_3 @atom:B_3 @atom:* @dihedral:Si_3-Al_3_d1 @atom:* @atom:Si_3 @atom:Al_3_d1 @atom:* @dihedral:Si_3-Al_3_d2 @atom:* @atom:Si_3 @atom:Al_3_d2 @atom:* @dihedral:Si_3-Si_3 @atom:* @atom:Si_3 @atom:Si_3 @atom:* @dihedral:Si_3-P_3_d2 @atom:* @atom:Si_3 @atom:P_3_d2 @atom:* @dihedral:Si_3-P_3_d3 @atom:* @atom:Si_3 @atom:P_3_d3 @atom:* @dihedral:Si_3-P_3_d4 @atom:* @atom:Si_3 @atom:P_3_d4 @atom:* @dihedral:Si_3-S_3 @atom:* @atom:Si_3 @atom:S_3 @atom:* @dihedral:Si_3-Ga_3 @atom:* @atom:Si_3 @atom:Ga_3 @atom:* @dihedral:Si_3-Ge_3_d1 @atom:* @atom:Si_3 @atom:Ge_3_d1 @atom:* @dihedral:Si_3-Ge_3_d2 @atom:* @atom:Si_3 @atom:Ge_3_d2 @atom:* @dihedral:Si_3-Ge_3_d3 @atom:* @atom:Si_3 @atom:Ge_3_d3 @atom:* @dihedral:Si_3-As_3_d1 @atom:* @atom:Si_3 @atom:As_3_d1 @atom:* @dihedral:Si_3-As_3_d2 @atom:* @atom:Si_3 @atom:As_3_d2 @atom:* @dihedral:Si_3-As_3_d3 @atom:* @atom:Si_3 @atom:As_3_d3 @atom:* @dihedral:Si_3-As_3_d4 @atom:* @atom:Si_3 @atom:As_3_d4 @atom:* @dihedral:Si_3-Se_3_d1 @atom:* @atom:Si_3 @atom:Se_3_d1 @atom:* @dihedral:Si_3-Se_3_d2 @atom:* @atom:Si_3 @atom:Se_3_d2 @atom:* @dihedral:Si_3-Se_3_d3 @atom:* @atom:Si_3 @atom:Se_3_d3 @atom:* @dihedral:Si_3-Se_3_d5 @atom:* @atom:Si_3 @atom:Se_3_d5 @atom:* @dihedral:Si_3-In_3_d1 @atom:* @atom:Si_3 @atom:In_3_d1 @atom:* @dihedral:Si_3-In_3_d2 @atom:* @atom:Si_3 @atom:In_3_d2 @atom:* @dihedral:Si_3-Sn_3_d2 @atom:* @atom:Si_3 @atom:Sn_3_d2 @atom:* @dihedral:Si_3-Sn_3_d3 @atom:* @atom:Si_3 @atom:Sn_3_d3 @atom:* @dihedral:Si_3-Sb_3_d2 @atom:* @atom:Si_3 @atom:Sb_3_d2 @atom:* @dihedral:Si_3-Sb_3_d3 @atom:* @atom:Si_3 @atom:Sb_3_d3 @atom:* @dihedral:Si_3-Sb_3_d4 @atom:* @atom:Si_3 @atom:Sb_3_d4 @atom:* @dihedral:Si_3-Te_3_d1 @atom:* @atom:Si_3 @atom:Te_3_d1 @atom:* @dihedral:Si_3-Te_3_d2 @atom:* @atom:Si_3 @atom:Te_3_d2 @atom:* @dihedral:Si_3-Te_3_d3 @atom:* @atom:Si_3 @atom:Te_3_d3 @atom:* @dihedral:Si_3-Te_3_d5 @atom:* @atom:Si_3 @atom:Te_3_d5 @atom:* @dihedral:Si_3-C_3w @atom:* @atom:Si_3 @atom:C_3* @atom:* @dihedral:Si_3-N_3w @atom:* @atom:Si_3 @atom:N_3* @atom:* @dihedral:Si_3-O_3w @atom:* @atom:Si_3 @atom:O_3* @atom:* @dihedral:P_3_d2-B_3 @atom:* @atom:P_3_d2 @atom:B_3 @atom:* @dihedral:P_3_d2-Al_3_d1 @atom:* @atom:P_3_d2 @atom:Al_3_d1 @atom:* @dihedral:P_3_d2-Al_3_d2 @atom:* @atom:P_3_d2 @atom:Al_3_d2 @atom:* @dihedral:P_3_d2-Si_3 @atom:* @atom:P_3_d2 @atom:Si_3 @atom:* @dihedral:P_3_d2-P_3_d2 @atom:* @atom:P_3_d2 @atom:P_3_d2 @atom:* @dihedral:P_3_d2-P_3_d3 @atom:* @atom:P_3_d2 @atom:P_3_d3 @atom:* @dihedral:P_3_d2-P_3_d4 @atom:* @atom:P_3_d2 @atom:P_3_d4 @atom:* @dihedral:P_3_d2-S_3 @atom:* @atom:P_3_d2 @atom:S_3 @atom:* @dihedral:P_3_d2-Ga_3 @atom:* @atom:P_3_d2 @atom:Ga_3 @atom:* @dihedral:P_3_d2-Ge_3_d1 @atom:* @atom:P_3_d2 @atom:Ge_3_d1 @atom:* @dihedral:P_3_d2-Ge_3_d2 @atom:* @atom:P_3_d2 @atom:Ge_3_d2 @atom:* @dihedral:P_3_d2-Ge_3_d3 @atom:* @atom:P_3_d2 @atom:Ge_3_d3 @atom:* @dihedral:P_3_d2-As_3_d1 @atom:* @atom:P_3_d2 @atom:As_3_d1 @atom:* @dihedral:P_3_d2-As_3_d2 @atom:* @atom:P_3_d2 @atom:As_3_d2 @atom:* @dihedral:P_3_d2-As_3_d3 @atom:* @atom:P_3_d2 @atom:As_3_d3 @atom:* @dihedral:P_3_d2-As_3_d4 @atom:* @atom:P_3_d2 @atom:As_3_d4 @atom:* @dihedral:P_3_d2-Se_3_d1 @atom:* @atom:P_3_d2 @atom:Se_3_d1 @atom:* @dihedral:P_3_d2-Se_3_d2 @atom:* @atom:P_3_d2 @atom:Se_3_d2 @atom:* @dihedral:P_3_d2-Se_3_d3 @atom:* @atom:P_3_d2 @atom:Se_3_d3 @atom:* @dihedral:P_3_d2-Se_3_d5 @atom:* @atom:P_3_d2 @atom:Se_3_d5 @atom:* @dihedral:P_3_d2-In_3_d1 @atom:* @atom:P_3_d2 @atom:In_3_d1 @atom:* @dihedral:P_3_d2-In_3_d2 @atom:* @atom:P_3_d2 @atom:In_3_d2 @atom:* @dihedral:P_3_d2-Sn_3_d2 @atom:* @atom:P_3_d2 @atom:Sn_3_d2 @atom:* @dihedral:P_3_d2-Sn_3_d3 @atom:* @atom:P_3_d2 @atom:Sn_3_d3 @atom:* @dihedral:P_3_d2-Sb_3_d2 @atom:* @atom:P_3_d2 @atom:Sb_3_d2 @atom:* @dihedral:P_3_d2-Sb_3_d3 @atom:* @atom:P_3_d2 @atom:Sb_3_d3 @atom:* @dihedral:P_3_d2-Sb_3_d4 @atom:* @atom:P_3_d2 @atom:Sb_3_d4 @atom:* @dihedral:P_3_d2-Te_3_d1 @atom:* @atom:P_3_d2 @atom:Te_3_d1 @atom:* @dihedral:P_3_d2-Te_3_d2 @atom:* @atom:P_3_d2 @atom:Te_3_d2 @atom:* @dihedral:P_3_d2-Te_3_d3 @atom:* @atom:P_3_d2 @atom:Te_3_d3 @atom:* @dihedral:P_3_d2-Te_3_d5 @atom:* @atom:P_3_d2 @atom:Te_3_d5 @atom:* @dihedral:P_3_d2-C_3w @atom:* @atom:P_3_d2 @atom:C_3* @atom:* @dihedral:P_3_d2-N_3w @atom:* @atom:P_3_d2 @atom:N_3* @atom:* @dihedral:P_3_d2-O_3w @atom:* @atom:P_3_d2 @atom:O_3* @atom:* @dihedral:P_3_d3-B_3 @atom:* @atom:P_3_d3 @atom:B_3 @atom:* @dihedral:P_3_d3-Al_3_d1 @atom:* @atom:P_3_d3 @atom:Al_3_d1 @atom:* @dihedral:P_3_d3-Al_3_d2 @atom:* @atom:P_3_d3 @atom:Al_3_d2 @atom:* @dihedral:P_3_d3-Si_3 @atom:* @atom:P_3_d3 @atom:Si_3 @atom:* @dihedral:P_3_d3-P_3_d2 @atom:* @atom:P_3_d3 @atom:P_3_d2 @atom:* @dihedral:P_3_d3-P_3_d3 @atom:* @atom:P_3_d3 @atom:P_3_d3 @atom:* @dihedral:P_3_d3-P_3_d4 @atom:* @atom:P_3_d3 @atom:P_3_d4 @atom:* @dihedral:P_3_d3-S_3 @atom:* @atom:P_3_d3 @atom:S_3 @atom:* @dihedral:P_3_d3-Ga_3 @atom:* @atom:P_3_d3 @atom:Ga_3 @atom:* @dihedral:P_3_d3-Ge_3_d1 @atom:* @atom:P_3_d3 @atom:Ge_3_d1 @atom:* @dihedral:P_3_d3-Ge_3_d2 @atom:* @atom:P_3_d3 @atom:Ge_3_d2 @atom:* @dihedral:P_3_d3-Ge_3_d3 @atom:* @atom:P_3_d3 @atom:Ge_3_d3 @atom:* @dihedral:P_3_d3-As_3_d1 @atom:* @atom:P_3_d3 @atom:As_3_d1 @atom:* @dihedral:P_3_d3-As_3_d2 @atom:* @atom:P_3_d3 @atom:As_3_d2 @atom:* @dihedral:P_3_d3-As_3_d3 @atom:* @atom:P_3_d3 @atom:As_3_d3 @atom:* @dihedral:P_3_d3-As_3_d4 @atom:* @atom:P_3_d3 @atom:As_3_d4 @atom:* @dihedral:P_3_d3-Se_3_d1 @atom:* @atom:P_3_d3 @atom:Se_3_d1 @atom:* @dihedral:P_3_d3-Se_3_d2 @atom:* @atom:P_3_d3 @atom:Se_3_d2 @atom:* @dihedral:P_3_d3-Se_3_d3 @atom:* @atom:P_3_d3 @atom:Se_3_d3 @atom:* @dihedral:P_3_d3-Se_3_d5 @atom:* @atom:P_3_d3 @atom:Se_3_d5 @atom:* @dihedral:P_3_d3-In_3_d1 @atom:* @atom:P_3_d3 @atom:In_3_d1 @atom:* @dihedral:P_3_d3-In_3_d2 @atom:* @atom:P_3_d3 @atom:In_3_d2 @atom:* @dihedral:P_3_d3-Sn_3_d2 @atom:* @atom:P_3_d3 @atom:Sn_3_d2 @atom:* @dihedral:P_3_d3-Sn_3_d3 @atom:* @atom:P_3_d3 @atom:Sn_3_d3 @atom:* @dihedral:P_3_d3-Sb_3_d2 @atom:* @atom:P_3_d3 @atom:Sb_3_d2 @atom:* @dihedral:P_3_d3-Sb_3_d3 @atom:* @atom:P_3_d3 @atom:Sb_3_d3 @atom:* @dihedral:P_3_d3-Sb_3_d4 @atom:* @atom:P_3_d3 @atom:Sb_3_d4 @atom:* @dihedral:P_3_d3-Te_3_d1 @atom:* @atom:P_3_d3 @atom:Te_3_d1 @atom:* @dihedral:P_3_d3-Te_3_d2 @atom:* @atom:P_3_d3 @atom:Te_3_d2 @atom:* @dihedral:P_3_d3-Te_3_d3 @atom:* @atom:P_3_d3 @atom:Te_3_d3 @atom:* @dihedral:P_3_d3-Te_3_d5 @atom:* @atom:P_3_d3 @atom:Te_3_d5 @atom:* @dihedral:P_3_d3-C_3w @atom:* @atom:P_3_d3 @atom:C_3* @atom:* @dihedral:P_3_d3-N_3w @atom:* @atom:P_3_d3 @atom:N_3* @atom:* @dihedral:P_3_d3-O_3w @atom:* @atom:P_3_d3 @atom:O_3* @atom:* @dihedral:P_3_d4-B_3 @atom:* @atom:P_3_d4 @atom:B_3 @atom:* @dihedral:P_3_d4-Al_3_d1 @atom:* @atom:P_3_d4 @atom:Al_3_d1 @atom:* @dihedral:P_3_d4-Al_3_d2 @atom:* @atom:P_3_d4 @atom:Al_3_d2 @atom:* @dihedral:P_3_d4-Si_3 @atom:* @atom:P_3_d4 @atom:Si_3 @atom:* @dihedral:P_3_d4-P_3_d2 @atom:* @atom:P_3_d4 @atom:P_3_d2 @atom:* @dihedral:P_3_d4-P_3_d3 @atom:* @atom:P_3_d4 @atom:P_3_d3 @atom:* @dihedral:P_3_d4-P_3_d4 @atom:* @atom:P_3_d4 @atom:P_3_d4 @atom:* @dihedral:P_3_d4-S_3 @atom:* @atom:P_3_d4 @atom:S_3 @atom:* @dihedral:P_3_d4-Ga_3 @atom:* @atom:P_3_d4 @atom:Ga_3 @atom:* @dihedral:P_3_d4-Ge_3_d1 @atom:* @atom:P_3_d4 @atom:Ge_3_d1 @atom:* @dihedral:P_3_d4-Ge_3_d2 @atom:* @atom:P_3_d4 @atom:Ge_3_d2 @atom:* @dihedral:P_3_d4-Ge_3_d3 @atom:* @atom:P_3_d4 @atom:Ge_3_d3 @atom:* @dihedral:P_3_d4-As_3_d1 @atom:* @atom:P_3_d4 @atom:As_3_d1 @atom:* @dihedral:P_3_d4-As_3_d2 @atom:* @atom:P_3_d4 @atom:As_3_d2 @atom:* @dihedral:P_3_d4-As_3_d3 @atom:* @atom:P_3_d4 @atom:As_3_d3 @atom:* @dihedral:P_3_d4-As_3_d4 @atom:* @atom:P_3_d4 @atom:As_3_d4 @atom:* @dihedral:P_3_d4-Se_3_d1 @atom:* @atom:P_3_d4 @atom:Se_3_d1 @atom:* @dihedral:P_3_d4-Se_3_d2 @atom:* @atom:P_3_d4 @atom:Se_3_d2 @atom:* @dihedral:P_3_d4-Se_3_d3 @atom:* @atom:P_3_d4 @atom:Se_3_d3 @atom:* @dihedral:P_3_d4-Se_3_d5 @atom:* @atom:P_3_d4 @atom:Se_3_d5 @atom:* @dihedral:P_3_d4-In_3_d1 @atom:* @atom:P_3_d4 @atom:In_3_d1 @atom:* @dihedral:P_3_d4-In_3_d2 @atom:* @atom:P_3_d4 @atom:In_3_d2 @atom:* @dihedral:P_3_d4-Sn_3_d2 @atom:* @atom:P_3_d4 @atom:Sn_3_d2 @atom:* @dihedral:P_3_d4-Sn_3_d3 @atom:* @atom:P_3_d4 @atom:Sn_3_d3 @atom:* @dihedral:P_3_d4-Sb_3_d2 @atom:* @atom:P_3_d4 @atom:Sb_3_d2 @atom:* @dihedral:P_3_d4-Sb_3_d3 @atom:* @atom:P_3_d4 @atom:Sb_3_d3 @atom:* @dihedral:P_3_d4-Sb_3_d4 @atom:* @atom:P_3_d4 @atom:Sb_3_d4 @atom:* @dihedral:P_3_d4-Te_3_d1 @atom:* @atom:P_3_d4 @atom:Te_3_d1 @atom:* @dihedral:P_3_d4-Te_3_d2 @atom:* @atom:P_3_d4 @atom:Te_3_d2 @atom:* @dihedral:P_3_d4-Te_3_d3 @atom:* @atom:P_3_d4 @atom:Te_3_d3 @atom:* @dihedral:P_3_d4-Te_3_d5 @atom:* @atom:P_3_d4 @atom:Te_3_d5 @atom:* @dihedral:P_3_d4-C_3w @atom:* @atom:P_3_d4 @atom:C_3* @atom:* @dihedral:P_3_d4-N_3w @atom:* @atom:P_3_d4 @atom:N_3* @atom:* @dihedral:P_3_d4-O_3w @atom:* @atom:P_3_d4 @atom:O_3* @atom:* @dihedral:S_3-B_3 @atom:* @atom:S_3 @atom:B_3 @atom:* @dihedral:S_3-Al_3_d1 @atom:* @atom:S_3 @atom:Al_3_d1 @atom:* @dihedral:S_3-Al_3_d2 @atom:* @atom:S_3 @atom:Al_3_d2 @atom:* @dihedral:S_3-Si_3 @atom:* @atom:S_3 @atom:Si_3 @atom:* @dihedral:S_3-P_3_d2 @atom:* @atom:S_3 @atom:P_3_d2 @atom:* @dihedral:S_3-P_3_d3 @atom:* @atom:S_3 @atom:P_3_d3 @atom:* @dihedral:S_3-P_3_d4 @atom:* @atom:S_3 @atom:P_3_d4 @atom:* @dihedral:S_3-Ga_3 @atom:* @atom:S_3 @atom:Ga_3 @atom:* @dihedral:S_3-Ge_3_d1 @atom:* @atom:S_3 @atom:Ge_3_d1 @atom:* @dihedral:S_3-Ge_3_d2 @atom:* @atom:S_3 @atom:Ge_3_d2 @atom:* @dihedral:S_3-Ge_3_d3 @atom:* @atom:S_3 @atom:Ge_3_d3 @atom:* @dihedral:S_3-As_3_d1 @atom:* @atom:S_3 @atom:As_3_d1 @atom:* @dihedral:S_3-As_3_d2 @atom:* @atom:S_3 @atom:As_3_d2 @atom:* @dihedral:S_3-As_3_d3 @atom:* @atom:S_3 @atom:As_3_d3 @atom:* @dihedral:S_3-As_3_d4 @atom:* @atom:S_3 @atom:As_3_d4 @atom:* @dihedral:S_3-In_3_d1 @atom:* @atom:S_3 @atom:In_3_d1 @atom:* @dihedral:S_3-In_3_d2 @atom:* @atom:S_3 @atom:In_3_d2 @atom:* @dihedral:S_3-Sn_3_d2 @atom:* @atom:S_3 @atom:Sn_3_d2 @atom:* @dihedral:S_3-Sn_3_d3 @atom:* @atom:S_3 @atom:Sn_3_d3 @atom:* @dihedral:S_3-Sb_3_d2 @atom:* @atom:S_3 @atom:Sb_3_d2 @atom:* @dihedral:S_3-Sb_3_d3 @atom:* @atom:S_3 @atom:Sb_3_d3 @atom:* @dihedral:S_3-Sb_3_d4 @atom:* @atom:S_3 @atom:Sb_3_d4 @atom:* @dihedral:S_3-C_3w @atom:* @atom:S_3 @atom:C_3* @atom:* @dihedral:S_3-N_3w @atom:* @atom:S_3 @atom:N_3* @atom:* @dihedral:Ga_3-B_3 @atom:* @atom:Ga_3 @atom:B_3 @atom:* @dihedral:Ga_3-Al_3_d1 @atom:* @atom:Ga_3 @atom:Al_3_d1 @atom:* @dihedral:Ga_3-Al_3_d2 @atom:* @atom:Ga_3 @atom:Al_3_d2 @atom:* @dihedral:Ga_3-Si_3 @atom:* @atom:Ga_3 @atom:Si_3 @atom:* @dihedral:Ga_3-P_3_d2 @atom:* @atom:Ga_3 @atom:P_3_d2 @atom:* @dihedral:Ga_3-P_3_d3 @atom:* @atom:Ga_3 @atom:P_3_d3 @atom:* @dihedral:Ga_3-P_3_d4 @atom:* @atom:Ga_3 @atom:P_3_d4 @atom:* @dihedral:Ga_3-S_3 @atom:* @atom:Ga_3 @atom:S_3 @atom:* @dihedral:Ga_3-Ga_3 @atom:* @atom:Ga_3 @atom:Ga_3 @atom:* @dihedral:Ga_3-Ge_3_d1 @atom:* @atom:Ga_3 @atom:Ge_3_d1 @atom:* @dihedral:Ga_3-Ge_3_d2 @atom:* @atom:Ga_3 @atom:Ge_3_d2 @atom:* @dihedral:Ga_3-Ge_3_d3 @atom:* @atom:Ga_3 @atom:Ge_3_d3 @atom:* @dihedral:Ga_3-As_3_d1 @atom:* @atom:Ga_3 @atom:As_3_d1 @atom:* @dihedral:Ga_3-As_3_d2 @atom:* @atom:Ga_3 @atom:As_3_d2 @atom:* @dihedral:Ga_3-As_3_d3 @atom:* @atom:Ga_3 @atom:As_3_d3 @atom:* @dihedral:Ga_3-As_3_d4 @atom:* @atom:Ga_3 @atom:As_3_d4 @atom:* @dihedral:Ga_3-Se_3_d1 @atom:* @atom:Ga_3 @atom:Se_3_d1 @atom:* @dihedral:Ga_3-Se_3_d2 @atom:* @atom:Ga_3 @atom:Se_3_d2 @atom:* @dihedral:Ga_3-Se_3_d3 @atom:* @atom:Ga_3 @atom:Se_3_d3 @atom:* @dihedral:Ga_3-Se_3_d5 @atom:* @atom:Ga_3 @atom:Se_3_d5 @atom:* @dihedral:Ga_3-In_3_d1 @atom:* @atom:Ga_3 @atom:In_3_d1 @atom:* @dihedral:Ga_3-In_3_d2 @atom:* @atom:Ga_3 @atom:In_3_d2 @atom:* @dihedral:Ga_3-Sn_3_d2 @atom:* @atom:Ga_3 @atom:Sn_3_d2 @atom:* @dihedral:Ga_3-Sn_3_d3 @atom:* @atom:Ga_3 @atom:Sn_3_d3 @atom:* @dihedral:Ga_3-Sb_3_d2 @atom:* @atom:Ga_3 @atom:Sb_3_d2 @atom:* @dihedral:Ga_3-Sb_3_d3 @atom:* @atom:Ga_3 @atom:Sb_3_d3 @atom:* @dihedral:Ga_3-Sb_3_d4 @atom:* @atom:Ga_3 @atom:Sb_3_d4 @atom:* @dihedral:Ga_3-Te_3_d1 @atom:* @atom:Ga_3 @atom:Te_3_d1 @atom:* @dihedral:Ga_3-Te_3_d2 @atom:* @atom:Ga_3 @atom:Te_3_d2 @atom:* @dihedral:Ga_3-Te_3_d3 @atom:* @atom:Ga_3 @atom:Te_3_d3 @atom:* @dihedral:Ga_3-Te_3_d5 @atom:* @atom:Ga_3 @atom:Te_3_d5 @atom:* @dihedral:Ga_3-C_3w @atom:* @atom:Ga_3 @atom:C_3* @atom:* @dihedral:Ga_3-N_3w @atom:* @atom:Ga_3 @atom:N_3* @atom:* @dihedral:Ga_3-O_3w @atom:* @atom:Ga_3 @atom:O_3* @atom:* @dihedral:Ge_3_d1-B_3 @atom:* @atom:Ge_3_d1 @atom:B_3 @atom:* @dihedral:Ge_3_d1-Al_3_d1 @atom:* @atom:Ge_3_d1 @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d1-Al_3_d2 @atom:* @atom:Ge_3_d1 @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d1-Si_3 @atom:* @atom:Ge_3_d1 @atom:Si_3 @atom:* @dihedral:Ge_3_d1-P_3_d2 @atom:* @atom:Ge_3_d1 @atom:P_3_d2 @atom:* @dihedral:Ge_3_d1-P_3_d3 @atom:* @atom:Ge_3_d1 @atom:P_3_d3 @atom:* @dihedral:Ge_3_d1-P_3_d4 @atom:* @atom:Ge_3_d1 @atom:P_3_d4 @atom:* @dihedral:Ge_3_d1-S_3 @atom:* @atom:Ge_3_d1 @atom:S_3 @atom:* @dihedral:Ge_3_d1-Ga_3 @atom:* @atom:Ge_3_d1 @atom:Ga_3 @atom:* @dihedral:Ge_3_d1-Ge_3_d1 @atom:* @atom:Ge_3_d1 @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d1-Ge_3_d2 @atom:* @atom:Ge_3_d1 @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d1-Ge_3_d3 @atom:* @atom:Ge_3_d1 @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d1-As_3_d1 @atom:* @atom:Ge_3_d1 @atom:As_3_d1 @atom:* @dihedral:Ge_3_d1-As_3_d2 @atom:* @atom:Ge_3_d1 @atom:As_3_d2 @atom:* @dihedral:Ge_3_d1-As_3_d3 @atom:* @atom:Ge_3_d1 @atom:As_3_d3 @atom:* @dihedral:Ge_3_d1-As_3_d4 @atom:* @atom:Ge_3_d1 @atom:As_3_d4 @atom:* @dihedral:Ge_3_d1-Se_3_d1 @atom:* @atom:Ge_3_d1 @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d1-Se_3_d2 @atom:* @atom:Ge_3_d1 @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d1-Se_3_d3 @atom:* @atom:Ge_3_d1 @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d1-Se_3_d5 @atom:* @atom:Ge_3_d1 @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d1-In_3_d1 @atom:* @atom:Ge_3_d1 @atom:In_3_d1 @atom:* @dihedral:Ge_3_d1-In_3_d2 @atom:* @atom:Ge_3_d1 @atom:In_3_d2 @atom:* @dihedral:Ge_3_d1-Sn_3_d2 @atom:* @atom:Ge_3_d1 @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d1-Sn_3_d3 @atom:* @atom:Ge_3_d1 @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d1-Sb_3_d2 @atom:* @atom:Ge_3_d1 @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d1-Sb_3_d3 @atom:* @atom:Ge_3_d1 @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d1-Sb_3_d4 @atom:* @atom:Ge_3_d1 @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d1-Te_3_d1 @atom:* @atom:Ge_3_d1 @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d1-Te_3_d2 @atom:* @atom:Ge_3_d1 @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d1-Te_3_d3 @atom:* @atom:Ge_3_d1 @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d1-Te_3_d5 @atom:* @atom:Ge_3_d1 @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d1-C_3w @atom:* @atom:Ge_3_d1 @atom:C_3* @atom:* @dihedral:Ge_3_d1-N_3w @atom:* @atom:Ge_3_d1 @atom:N_3* @atom:* @dihedral:Ge_3_d1-O_3w @atom:* @atom:Ge_3_d1 @atom:O_3* @atom:* @dihedral:Ge_3_d2-B_3 @atom:* @atom:Ge_3_d2 @atom:B_3 @atom:* @dihedral:Ge_3_d2-Al_3_d1 @atom:* @atom:Ge_3_d2 @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d2-Al_3_d2 @atom:* @atom:Ge_3_d2 @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d2-Si_3 @atom:* @atom:Ge_3_d2 @atom:Si_3 @atom:* @dihedral:Ge_3_d2-P_3_d2 @atom:* @atom:Ge_3_d2 @atom:P_3_d2 @atom:* @dihedral:Ge_3_d2-P_3_d3 @atom:* @atom:Ge_3_d2 @atom:P_3_d3 @atom:* @dihedral:Ge_3_d2-P_3_d4 @atom:* @atom:Ge_3_d2 @atom:P_3_d4 @atom:* @dihedral:Ge_3_d2-S_3 @atom:* @atom:Ge_3_d2 @atom:S_3 @atom:* @dihedral:Ge_3_d2-Ga_3 @atom:* @atom:Ge_3_d2 @atom:Ga_3 @atom:* @dihedral:Ge_3_d2-Ge_3_d1 @atom:* @atom:Ge_3_d2 @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d2-Ge_3_d2 @atom:* @atom:Ge_3_d2 @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d2-Ge_3_d3 @atom:* @atom:Ge_3_d2 @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d2-As_3_d1 @atom:* @atom:Ge_3_d2 @atom:As_3_d1 @atom:* @dihedral:Ge_3_d2-As_3_d2 @atom:* @atom:Ge_3_d2 @atom:As_3_d2 @atom:* @dihedral:Ge_3_d2-As_3_d3 @atom:* @atom:Ge_3_d2 @atom:As_3_d3 @atom:* @dihedral:Ge_3_d2-As_3_d4 @atom:* @atom:Ge_3_d2 @atom:As_3_d4 @atom:* @dihedral:Ge_3_d2-Se_3_d1 @atom:* @atom:Ge_3_d2 @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d2-Se_3_d2 @atom:* @atom:Ge_3_d2 @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d2-Se_3_d3 @atom:* @atom:Ge_3_d2 @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d2-Se_3_d5 @atom:* @atom:Ge_3_d2 @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d2-In_3_d1 @atom:* @atom:Ge_3_d2 @atom:In_3_d1 @atom:* @dihedral:Ge_3_d2-In_3_d2 @atom:* @atom:Ge_3_d2 @atom:In_3_d2 @atom:* @dihedral:Ge_3_d2-Sn_3_d2 @atom:* @atom:Ge_3_d2 @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d2-Sn_3_d3 @atom:* @atom:Ge_3_d2 @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d2-Sb_3_d2 @atom:* @atom:Ge_3_d2 @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d2-Sb_3_d3 @atom:* @atom:Ge_3_d2 @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d2-Sb_3_d4 @atom:* @atom:Ge_3_d2 @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d2-Te_3_d1 @atom:* @atom:Ge_3_d2 @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d2-Te_3_d2 @atom:* @atom:Ge_3_d2 @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d2-Te_3_d3 @atom:* @atom:Ge_3_d2 @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d2-Te_3_d5 @atom:* @atom:Ge_3_d2 @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d2-C_3w @atom:* @atom:Ge_3_d2 @atom:C_3* @atom:* @dihedral:Ge_3_d2-N_3w @atom:* @atom:Ge_3_d2 @atom:N_3* @atom:* @dihedral:Ge_3_d2-O_3w @atom:* @atom:Ge_3_d2 @atom:O_3* @atom:* @dihedral:Ge_3_d3-B_3 @atom:* @atom:Ge_3_d3 @atom:B_3 @atom:* @dihedral:Ge_3_d3-Al_3_d1 @atom:* @atom:Ge_3_d3 @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d3-Al_3_d2 @atom:* @atom:Ge_3_d3 @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d3-Si_3 @atom:* @atom:Ge_3_d3 @atom:Si_3 @atom:* @dihedral:Ge_3_d3-P_3_d2 @atom:* @atom:Ge_3_d3 @atom:P_3_d2 @atom:* @dihedral:Ge_3_d3-P_3_d3 @atom:* @atom:Ge_3_d3 @atom:P_3_d3 @atom:* @dihedral:Ge_3_d3-P_3_d4 @atom:* @atom:Ge_3_d3 @atom:P_3_d4 @atom:* @dihedral:Ge_3_d3-S_3 @atom:* @atom:Ge_3_d3 @atom:S_3 @atom:* @dihedral:Ge_3_d3-Ga_3 @atom:* @atom:Ge_3_d3 @atom:Ga_3 @atom:* @dihedral:Ge_3_d3-Ge_3_d1 @atom:* @atom:Ge_3_d3 @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d3-Ge_3_d2 @atom:* @atom:Ge_3_d3 @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d3-Ge_3_d3 @atom:* @atom:Ge_3_d3 @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d3-As_3_d1 @atom:* @atom:Ge_3_d3 @atom:As_3_d1 @atom:* @dihedral:Ge_3_d3-As_3_d2 @atom:* @atom:Ge_3_d3 @atom:As_3_d2 @atom:* @dihedral:Ge_3_d3-As_3_d3 @atom:* @atom:Ge_3_d3 @atom:As_3_d3 @atom:* @dihedral:Ge_3_d3-As_3_d4 @atom:* @atom:Ge_3_d3 @atom:As_3_d4 @atom:* @dihedral:Ge_3_d3-Se_3_d1 @atom:* @atom:Ge_3_d3 @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d3-Se_3_d2 @atom:* @atom:Ge_3_d3 @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d3-Se_3_d3 @atom:* @atom:Ge_3_d3 @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d3-Se_3_d5 @atom:* @atom:Ge_3_d3 @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d3-In_3_d1 @atom:* @atom:Ge_3_d3 @atom:In_3_d1 @atom:* @dihedral:Ge_3_d3-In_3_d2 @atom:* @atom:Ge_3_d3 @atom:In_3_d2 @atom:* @dihedral:Ge_3_d3-Sn_3_d2 @atom:* @atom:Ge_3_d3 @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d3-Sn_3_d3 @atom:* @atom:Ge_3_d3 @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d3-Sb_3_d2 @atom:* @atom:Ge_3_d3 @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d3-Sb_3_d3 @atom:* @atom:Ge_3_d3 @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d3-Sb_3_d4 @atom:* @atom:Ge_3_d3 @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d3-Te_3_d1 @atom:* @atom:Ge_3_d3 @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d3-Te_3_d2 @atom:* @atom:Ge_3_d3 @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d3-Te_3_d3 @atom:* @atom:Ge_3_d3 @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d3-Te_3_d5 @atom:* @atom:Ge_3_d3 @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d3-C_3w @atom:* @atom:Ge_3_d3 @atom:C_3* @atom:* @dihedral:Ge_3_d3-N_3w @atom:* @atom:Ge_3_d3 @atom:N_3* @atom:* @dihedral:Ge_3_d3-O_3w @atom:* @atom:Ge_3_d3 @atom:O_3* @atom:* @dihedral:As_3_d1-B_3 @atom:* @atom:As_3_d1 @atom:B_3 @atom:* @dihedral:As_3_d1-Al_3_d1 @atom:* @atom:As_3_d1 @atom:Al_3_d1 @atom:* @dihedral:As_3_d1-Al_3_d2 @atom:* @atom:As_3_d1 @atom:Al_3_d2 @atom:* @dihedral:As_3_d1-Si_3 @atom:* @atom:As_3_d1 @atom:Si_3 @atom:* @dihedral:As_3_d1-P_3_d2 @atom:* @atom:As_3_d1 @atom:P_3_d2 @atom:* @dihedral:As_3_d1-P_3_d3 @atom:* @atom:As_3_d1 @atom:P_3_d3 @atom:* @dihedral:As_3_d1-P_3_d4 @atom:* @atom:As_3_d1 @atom:P_3_d4 @atom:* @dihedral:As_3_d1-S_3 @atom:* @atom:As_3_d1 @atom:S_3 @atom:* @dihedral:As_3_d1-Ga_3 @atom:* @atom:As_3_d1 @atom:Ga_3 @atom:* @dihedral:As_3_d1-Ge_3_d1 @atom:* @atom:As_3_d1 @atom:Ge_3_d1 @atom:* @dihedral:As_3_d1-Ge_3_d2 @atom:* @atom:As_3_d1 @atom:Ge_3_d2 @atom:* @dihedral:As_3_d1-Ge_3_d3 @atom:* @atom:As_3_d1 @atom:Ge_3_d3 @atom:* @dihedral:As_3_d1-As_3_d1 @atom:* @atom:As_3_d1 @atom:As_3_d1 @atom:* @dihedral:As_3_d1-As_3_d2 @atom:* @atom:As_3_d1 @atom:As_3_d2 @atom:* @dihedral:As_3_d1-As_3_d3 @atom:* @atom:As_3_d1 @atom:As_3_d3 @atom:* @dihedral:As_3_d1-As_3_d4 @atom:* @atom:As_3_d1 @atom:As_3_d4 @atom:* @dihedral:As_3_d1-Se_3_d1 @atom:* @atom:As_3_d1 @atom:Se_3_d1 @atom:* @dihedral:As_3_d1-Se_3_d2 @atom:* @atom:As_3_d1 @atom:Se_3_d2 @atom:* @dihedral:As_3_d1-Se_3_d3 @atom:* @atom:As_3_d1 @atom:Se_3_d3 @atom:* @dihedral:As_3_d1-Se_3_d5 @atom:* @atom:As_3_d1 @atom:Se_3_d5 @atom:* @dihedral:As_3_d1-In_3_d1 @atom:* @atom:As_3_d1 @atom:In_3_d1 @atom:* @dihedral:As_3_d1-In_3_d2 @atom:* @atom:As_3_d1 @atom:In_3_d2 @atom:* @dihedral:As_3_d1-Sn_3_d2 @atom:* @atom:As_3_d1 @atom:Sn_3_d2 @atom:* @dihedral:As_3_d1-Sn_3_d3 @atom:* @atom:As_3_d1 @atom:Sn_3_d3 @atom:* @dihedral:As_3_d1-Sb_3_d2 @atom:* @atom:As_3_d1 @atom:Sb_3_d2 @atom:* @dihedral:As_3_d1-Sb_3_d3 @atom:* @atom:As_3_d1 @atom:Sb_3_d3 @atom:* @dihedral:As_3_d1-Sb_3_d4 @atom:* @atom:As_3_d1 @atom:Sb_3_d4 @atom:* @dihedral:As_3_d1-Te_3_d1 @atom:* @atom:As_3_d1 @atom:Te_3_d1 @atom:* @dihedral:As_3_d1-Te_3_d2 @atom:* @atom:As_3_d1 @atom:Te_3_d2 @atom:* @dihedral:As_3_d1-Te_3_d3 @atom:* @atom:As_3_d1 @atom:Te_3_d3 @atom:* @dihedral:As_3_d1-Te_3_d5 @atom:* @atom:As_3_d1 @atom:Te_3_d5 @atom:* @dihedral:As_3_d1-C_3w @atom:* @atom:As_3_d1 @atom:C_3* @atom:* @dihedral:As_3_d1-N_3w @atom:* @atom:As_3_d1 @atom:N_3* @atom:* @dihedral:As_3_d1-O_3w @atom:* @atom:As_3_d1 @atom:O_3* @atom:* @dihedral:As_3_d2-B_3 @atom:* @atom:As_3_d2 @atom:B_3 @atom:* @dihedral:As_3_d2-Al_3_d1 @atom:* @atom:As_3_d2 @atom:Al_3_d1 @atom:* @dihedral:As_3_d2-Al_3_d2 @atom:* @atom:As_3_d2 @atom:Al_3_d2 @atom:* @dihedral:As_3_d2-Si_3 @atom:* @atom:As_3_d2 @atom:Si_3 @atom:* @dihedral:As_3_d2-P_3_d2 @atom:* @atom:As_3_d2 @atom:P_3_d2 @atom:* @dihedral:As_3_d2-P_3_d3 @atom:* @atom:As_3_d2 @atom:P_3_d3 @atom:* @dihedral:As_3_d2-P_3_d4 @atom:* @atom:As_3_d2 @atom:P_3_d4 @atom:* @dihedral:As_3_d2-S_3 @atom:* @atom:As_3_d2 @atom:S_3 @atom:* @dihedral:As_3_d2-Ga_3 @atom:* @atom:As_3_d2 @atom:Ga_3 @atom:* @dihedral:As_3_d2-Ge_3_d1 @atom:* @atom:As_3_d2 @atom:Ge_3_d1 @atom:* @dihedral:As_3_d2-Ge_3_d2 @atom:* @atom:As_3_d2 @atom:Ge_3_d2 @atom:* @dihedral:As_3_d2-Ge_3_d3 @atom:* @atom:As_3_d2 @atom:Ge_3_d3 @atom:* @dihedral:As_3_d2-As_3_d1 @atom:* @atom:As_3_d2 @atom:As_3_d1 @atom:* @dihedral:As_3_d2-As_3_d2 @atom:* @atom:As_3_d2 @atom:As_3_d2 @atom:* @dihedral:As_3_d2-As_3_d3 @atom:* @atom:As_3_d2 @atom:As_3_d3 @atom:* @dihedral:As_3_d2-As_3_d4 @atom:* @atom:As_3_d2 @atom:As_3_d4 @atom:* @dihedral:As_3_d2-Se_3_d1 @atom:* @atom:As_3_d2 @atom:Se_3_d1 @atom:* @dihedral:As_3_d2-Se_3_d2 @atom:* @atom:As_3_d2 @atom:Se_3_d2 @atom:* @dihedral:As_3_d2-Se_3_d3 @atom:* @atom:As_3_d2 @atom:Se_3_d3 @atom:* @dihedral:As_3_d2-Se_3_d5 @atom:* @atom:As_3_d2 @atom:Se_3_d5 @atom:* @dihedral:As_3_d2-In_3_d1 @atom:* @atom:As_3_d2 @atom:In_3_d1 @atom:* @dihedral:As_3_d2-In_3_d2 @atom:* @atom:As_3_d2 @atom:In_3_d2 @atom:* @dihedral:As_3_d2-Sn_3_d2 @atom:* @atom:As_3_d2 @atom:Sn_3_d2 @atom:* @dihedral:As_3_d2-Sn_3_d3 @atom:* @atom:As_3_d2 @atom:Sn_3_d3 @atom:* @dihedral:As_3_d2-Sb_3_d2 @atom:* @atom:As_3_d2 @atom:Sb_3_d2 @atom:* @dihedral:As_3_d2-Sb_3_d3 @atom:* @atom:As_3_d2 @atom:Sb_3_d3 @atom:* @dihedral:As_3_d2-Sb_3_d4 @atom:* @atom:As_3_d2 @atom:Sb_3_d4 @atom:* @dihedral:As_3_d2-Te_3_d1 @atom:* @atom:As_3_d2 @atom:Te_3_d1 @atom:* @dihedral:As_3_d2-Te_3_d2 @atom:* @atom:As_3_d2 @atom:Te_3_d2 @atom:* @dihedral:As_3_d2-Te_3_d3 @atom:* @atom:As_3_d2 @atom:Te_3_d3 @atom:* @dihedral:As_3_d2-Te_3_d5 @atom:* @atom:As_3_d2 @atom:Te_3_d5 @atom:* @dihedral:As_3_d2-C_3w @atom:* @atom:As_3_d2 @atom:C_3* @atom:* @dihedral:As_3_d2-N_3w @atom:* @atom:As_3_d2 @atom:N_3* @atom:* @dihedral:As_3_d2-O_3w @atom:* @atom:As_3_d2 @atom:O_3* @atom:* @dihedral:As_3_d3-B_3 @atom:* @atom:As_3_d3 @atom:B_3 @atom:* @dihedral:As_3_d3-Al_3_d1 @atom:* @atom:As_3_d3 @atom:Al_3_d1 @atom:* @dihedral:As_3_d3-Al_3_d2 @atom:* @atom:As_3_d3 @atom:Al_3_d2 @atom:* @dihedral:As_3_d3-Si_3 @atom:* @atom:As_3_d3 @atom:Si_3 @atom:* @dihedral:As_3_d3-P_3_d2 @atom:* @atom:As_3_d3 @atom:P_3_d2 @atom:* @dihedral:As_3_d3-P_3_d3 @atom:* @atom:As_3_d3 @atom:P_3_d3 @atom:* @dihedral:As_3_d3-P_3_d4 @atom:* @atom:As_3_d3 @atom:P_3_d4 @atom:* @dihedral:As_3_d3-S_3 @atom:* @atom:As_3_d3 @atom:S_3 @atom:* @dihedral:As_3_d3-Ga_3 @atom:* @atom:As_3_d3 @atom:Ga_3 @atom:* @dihedral:As_3_d3-Ge_3_d1 @atom:* @atom:As_3_d3 @atom:Ge_3_d1 @atom:* @dihedral:As_3_d3-Ge_3_d2 @atom:* @atom:As_3_d3 @atom:Ge_3_d2 @atom:* @dihedral:As_3_d3-Ge_3_d3 @atom:* @atom:As_3_d3 @atom:Ge_3_d3 @atom:* @dihedral:As_3_d3-As_3_d1 @atom:* @atom:As_3_d3 @atom:As_3_d1 @atom:* @dihedral:As_3_d3-As_3_d2 @atom:* @atom:As_3_d3 @atom:As_3_d2 @atom:* @dihedral:As_3_d3-As_3_d3 @atom:* @atom:As_3_d3 @atom:As_3_d3 @atom:* @dihedral:As_3_d3-As_3_d4 @atom:* @atom:As_3_d3 @atom:As_3_d4 @atom:* @dihedral:As_3_d3-Se_3_d1 @atom:* @atom:As_3_d3 @atom:Se_3_d1 @atom:* @dihedral:As_3_d3-Se_3_d2 @atom:* @atom:As_3_d3 @atom:Se_3_d2 @atom:* @dihedral:As_3_d3-Se_3_d3 @atom:* @atom:As_3_d3 @atom:Se_3_d3 @atom:* @dihedral:As_3_d3-Se_3_d5 @atom:* @atom:As_3_d3 @atom:Se_3_d5 @atom:* @dihedral:As_3_d3-In_3_d1 @atom:* @atom:As_3_d3 @atom:In_3_d1 @atom:* @dihedral:As_3_d3-In_3_d2 @atom:* @atom:As_3_d3 @atom:In_3_d2 @atom:* @dihedral:As_3_d3-Sn_3_d2 @atom:* @atom:As_3_d3 @atom:Sn_3_d2 @atom:* @dihedral:As_3_d3-Sn_3_d3 @atom:* @atom:As_3_d3 @atom:Sn_3_d3 @atom:* @dihedral:As_3_d3-Sb_3_d2 @atom:* @atom:As_3_d3 @atom:Sb_3_d2 @atom:* @dihedral:As_3_d3-Sb_3_d3 @atom:* @atom:As_3_d3 @atom:Sb_3_d3 @atom:* @dihedral:As_3_d3-Sb_3_d4 @atom:* @atom:As_3_d3 @atom:Sb_3_d4 @atom:* @dihedral:As_3_d3-Te_3_d1 @atom:* @atom:As_3_d3 @atom:Te_3_d1 @atom:* @dihedral:As_3_d3-Te_3_d2 @atom:* @atom:As_3_d3 @atom:Te_3_d2 @atom:* @dihedral:As_3_d3-Te_3_d3 @atom:* @atom:As_3_d3 @atom:Te_3_d3 @atom:* @dihedral:As_3_d3-Te_3_d5 @atom:* @atom:As_3_d3 @atom:Te_3_d5 @atom:* @dihedral:As_3_d3-C_3w @atom:* @atom:As_3_d3 @atom:C_3* @atom:* @dihedral:As_3_d3-N_3w @atom:* @atom:As_3_d3 @atom:N_3* @atom:* @dihedral:As_3_d3-O_3w @atom:* @atom:As_3_d3 @atom:O_3* @atom:* @dihedral:As_3_d4-B_3 @atom:* @atom:As_3_d4 @atom:B_3 @atom:* @dihedral:As_3_d4-Al_3_d1 @atom:* @atom:As_3_d4 @atom:Al_3_d1 @atom:* @dihedral:As_3_d4-Al_3_d2 @atom:* @atom:As_3_d4 @atom:Al_3_d2 @atom:* @dihedral:As_3_d4-Si_3 @atom:* @atom:As_3_d4 @atom:Si_3 @atom:* @dihedral:As_3_d4-P_3_d2 @atom:* @atom:As_3_d4 @atom:P_3_d2 @atom:* @dihedral:As_3_d4-P_3_d3 @atom:* @atom:As_3_d4 @atom:P_3_d3 @atom:* @dihedral:As_3_d4-P_3_d4 @atom:* @atom:As_3_d4 @atom:P_3_d4 @atom:* @dihedral:As_3_d4-S_3 @atom:* @atom:As_3_d4 @atom:S_3 @atom:* @dihedral:As_3_d4-Ga_3 @atom:* @atom:As_3_d4 @atom:Ga_3 @atom:* @dihedral:As_3_d4-Ge_3_d1 @atom:* @atom:As_3_d4 @atom:Ge_3_d1 @atom:* @dihedral:As_3_d4-Ge_3_d2 @atom:* @atom:As_3_d4 @atom:Ge_3_d2 @atom:* @dihedral:As_3_d4-Ge_3_d3 @atom:* @atom:As_3_d4 @atom:Ge_3_d3 @atom:* @dihedral:As_3_d4-As_3_d1 @atom:* @atom:As_3_d4 @atom:As_3_d1 @atom:* @dihedral:As_3_d4-As_3_d2 @atom:* @atom:As_3_d4 @atom:As_3_d2 @atom:* @dihedral:As_3_d4-As_3_d3 @atom:* @atom:As_3_d4 @atom:As_3_d3 @atom:* @dihedral:As_3_d4-As_3_d4 @atom:* @atom:As_3_d4 @atom:As_3_d4 @atom:* @dihedral:As_3_d4-Se_3_d1 @atom:* @atom:As_3_d4 @atom:Se_3_d1 @atom:* @dihedral:As_3_d4-Se_3_d2 @atom:* @atom:As_3_d4 @atom:Se_3_d2 @atom:* @dihedral:As_3_d4-Se_3_d3 @atom:* @atom:As_3_d4 @atom:Se_3_d3 @atom:* @dihedral:As_3_d4-Se_3_d5 @atom:* @atom:As_3_d4 @atom:Se_3_d5 @atom:* @dihedral:As_3_d4-In_3_d1 @atom:* @atom:As_3_d4 @atom:In_3_d1 @atom:* @dihedral:As_3_d4-In_3_d2 @atom:* @atom:As_3_d4 @atom:In_3_d2 @atom:* @dihedral:As_3_d4-Sn_3_d2 @atom:* @atom:As_3_d4 @atom:Sn_3_d2 @atom:* @dihedral:As_3_d4-Sn_3_d3 @atom:* @atom:As_3_d4 @atom:Sn_3_d3 @atom:* @dihedral:As_3_d4-Sb_3_d2 @atom:* @atom:As_3_d4 @atom:Sb_3_d2 @atom:* @dihedral:As_3_d4-Sb_3_d3 @atom:* @atom:As_3_d4 @atom:Sb_3_d3 @atom:* @dihedral:As_3_d4-Sb_3_d4 @atom:* @atom:As_3_d4 @atom:Sb_3_d4 @atom:* @dihedral:As_3_d4-Te_3_d1 @atom:* @atom:As_3_d4 @atom:Te_3_d1 @atom:* @dihedral:As_3_d4-Te_3_d2 @atom:* @atom:As_3_d4 @atom:Te_3_d2 @atom:* @dihedral:As_3_d4-Te_3_d3 @atom:* @atom:As_3_d4 @atom:Te_3_d3 @atom:* @dihedral:As_3_d4-Te_3_d5 @atom:* @atom:As_3_d4 @atom:Te_3_d5 @atom:* @dihedral:As_3_d4-C_3w @atom:* @atom:As_3_d4 @atom:C_3* @atom:* @dihedral:As_3_d4-N_3w @atom:* @atom:As_3_d4 @atom:N_3* @atom:* @dihedral:As_3_d4-O_3w @atom:* @atom:As_3_d4 @atom:O_3* @atom:* @dihedral:Se_3_d1-B_3 @atom:* @atom:Se_3_d1 @atom:B_3 @atom:* @dihedral:Se_3_d1-Al_3_d1 @atom:* @atom:Se_3_d1 @atom:Al_3_d1 @atom:* @dihedral:Se_3_d1-Al_3_d2 @atom:* @atom:Se_3_d1 @atom:Al_3_d2 @atom:* @dihedral:Se_3_d1-Si_3 @atom:* @atom:Se_3_d1 @atom:Si_3 @atom:* @dihedral:Se_3_d1-P_3_d2 @atom:* @atom:Se_3_d1 @atom:P_3_d2 @atom:* @dihedral:Se_3_d1-P_3_d3 @atom:* @atom:Se_3_d1 @atom:P_3_d3 @atom:* @dihedral:Se_3_d1-P_3_d4 @atom:* @atom:Se_3_d1 @atom:P_3_d4 @atom:* @dihedral:Se_3_d1-Ga_3 @atom:* @atom:Se_3_d1 @atom:Ga_3 @atom:* @dihedral:Se_3_d1-Ge_3_d1 @atom:* @atom:Se_3_d1 @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d1-Ge_3_d2 @atom:* @atom:Se_3_d1 @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d1-Ge_3_d3 @atom:* @atom:Se_3_d1 @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d1-As_3_d1 @atom:* @atom:Se_3_d1 @atom:As_3_d1 @atom:* @dihedral:Se_3_d1-As_3_d2 @atom:* @atom:Se_3_d1 @atom:As_3_d2 @atom:* @dihedral:Se_3_d1-As_3_d3 @atom:* @atom:Se_3_d1 @atom:As_3_d3 @atom:* @dihedral:Se_3_d1-As_3_d4 @atom:* @atom:Se_3_d1 @atom:As_3_d4 @atom:* @dihedral:Se_3_d1-In_3_d1 @atom:* @atom:Se_3_d1 @atom:In_3_d1 @atom:* @dihedral:Se_3_d1-In_3_d2 @atom:* @atom:Se_3_d1 @atom:In_3_d2 @atom:* @dihedral:Se_3_d1-Sn_3_d2 @atom:* @atom:Se_3_d1 @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d1-Sn_3_d3 @atom:* @atom:Se_3_d1 @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d1-Sb_3_d2 @atom:* @atom:Se_3_d1 @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d1-Sb_3_d3 @atom:* @atom:Se_3_d1 @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d1-Sb_3_d4 @atom:* @atom:Se_3_d1 @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d1-C_3w @atom:* @atom:Se_3_d1 @atom:C_3* @atom:* @dihedral:Se_3_d1-N_3w @atom:* @atom:Se_3_d1 @atom:N_3* @atom:* @dihedral:Se_3_d2-B_3 @atom:* @atom:Se_3_d2 @atom:B_3 @atom:* @dihedral:Se_3_d2-Al_3_d1 @atom:* @atom:Se_3_d2 @atom:Al_3_d1 @atom:* @dihedral:Se_3_d2-Al_3_d2 @atom:* @atom:Se_3_d2 @atom:Al_3_d2 @atom:* @dihedral:Se_3_d2-Si_3 @atom:* @atom:Se_3_d2 @atom:Si_3 @atom:* @dihedral:Se_3_d2-P_3_d2 @atom:* @atom:Se_3_d2 @atom:P_3_d2 @atom:* @dihedral:Se_3_d2-P_3_d3 @atom:* @atom:Se_3_d2 @atom:P_3_d3 @atom:* @dihedral:Se_3_d2-P_3_d4 @atom:* @atom:Se_3_d2 @atom:P_3_d4 @atom:* @dihedral:Se_3_d2-Ga_3 @atom:* @atom:Se_3_d2 @atom:Ga_3 @atom:* @dihedral:Se_3_d2-Ge_3_d1 @atom:* @atom:Se_3_d2 @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d2-Ge_3_d2 @atom:* @atom:Se_3_d2 @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d2-Ge_3_d3 @atom:* @atom:Se_3_d2 @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d2-As_3_d1 @atom:* @atom:Se_3_d2 @atom:As_3_d1 @atom:* @dihedral:Se_3_d2-As_3_d2 @atom:* @atom:Se_3_d2 @atom:As_3_d2 @atom:* @dihedral:Se_3_d2-As_3_d3 @atom:* @atom:Se_3_d2 @atom:As_3_d3 @atom:* @dihedral:Se_3_d2-As_3_d4 @atom:* @atom:Se_3_d2 @atom:As_3_d4 @atom:* @dihedral:Se_3_d2-In_3_d1 @atom:* @atom:Se_3_d2 @atom:In_3_d1 @atom:* @dihedral:Se_3_d2-In_3_d2 @atom:* @atom:Se_3_d2 @atom:In_3_d2 @atom:* @dihedral:Se_3_d2-Sn_3_d2 @atom:* @atom:Se_3_d2 @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d2-Sn_3_d3 @atom:* @atom:Se_3_d2 @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d2-Sb_3_d2 @atom:* @atom:Se_3_d2 @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d2-Sb_3_d3 @atom:* @atom:Se_3_d2 @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d2-Sb_3_d4 @atom:* @atom:Se_3_d2 @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d2-C_3w @atom:* @atom:Se_3_d2 @atom:C_3* @atom:* @dihedral:Se_3_d2-N_3w @atom:* @atom:Se_3_d2 @atom:N_3* @atom:* @dihedral:Se_3_d3-B_3 @atom:* @atom:Se_3_d3 @atom:B_3 @atom:* @dihedral:Se_3_d3-Al_3_d1 @atom:* @atom:Se_3_d3 @atom:Al_3_d1 @atom:* @dihedral:Se_3_d3-Al_3_d2 @atom:* @atom:Se_3_d3 @atom:Al_3_d2 @atom:* @dihedral:Se_3_d3-Si_3 @atom:* @atom:Se_3_d3 @atom:Si_3 @atom:* @dihedral:Se_3_d3-P_3_d2 @atom:* @atom:Se_3_d3 @atom:P_3_d2 @atom:* @dihedral:Se_3_d3-P_3_d3 @atom:* @atom:Se_3_d3 @atom:P_3_d3 @atom:* @dihedral:Se_3_d3-P_3_d4 @atom:* @atom:Se_3_d3 @atom:P_3_d4 @atom:* @dihedral:Se_3_d3-Ga_3 @atom:* @atom:Se_3_d3 @atom:Ga_3 @atom:* @dihedral:Se_3_d3-Ge_3_d1 @atom:* @atom:Se_3_d3 @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d3-Ge_3_d2 @atom:* @atom:Se_3_d3 @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d3-Ge_3_d3 @atom:* @atom:Se_3_d3 @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d3-As_3_d1 @atom:* @atom:Se_3_d3 @atom:As_3_d1 @atom:* @dihedral:Se_3_d3-As_3_d2 @atom:* @atom:Se_3_d3 @atom:As_3_d2 @atom:* @dihedral:Se_3_d3-As_3_d3 @atom:* @atom:Se_3_d3 @atom:As_3_d3 @atom:* @dihedral:Se_3_d3-As_3_d4 @atom:* @atom:Se_3_d3 @atom:As_3_d4 @atom:* @dihedral:Se_3_d3-In_3_d1 @atom:* @atom:Se_3_d3 @atom:In_3_d1 @atom:* @dihedral:Se_3_d3-In_3_d2 @atom:* @atom:Se_3_d3 @atom:In_3_d2 @atom:* @dihedral:Se_3_d3-Sn_3_d2 @atom:* @atom:Se_3_d3 @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d3-Sn_3_d3 @atom:* @atom:Se_3_d3 @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d3-Sb_3_d2 @atom:* @atom:Se_3_d3 @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d3-Sb_3_d3 @atom:* @atom:Se_3_d3 @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d3-Sb_3_d4 @atom:* @atom:Se_3_d3 @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d3-C_3w @atom:* @atom:Se_3_d3 @atom:C_3* @atom:* @dihedral:Se_3_d3-N_3w @atom:* @atom:Se_3_d3 @atom:N_3* @atom:* @dihedral:Se_3_d5-B_3 @atom:* @atom:Se_3_d5 @atom:B_3 @atom:* @dihedral:Se_3_d5-Al_3_d1 @atom:* @atom:Se_3_d5 @atom:Al_3_d1 @atom:* @dihedral:Se_3_d5-Al_3_d2 @atom:* @atom:Se_3_d5 @atom:Al_3_d2 @atom:* @dihedral:Se_3_d5-Si_3 @atom:* @atom:Se_3_d5 @atom:Si_3 @atom:* @dihedral:Se_3_d5-P_3_d2 @atom:* @atom:Se_3_d5 @atom:P_3_d2 @atom:* @dihedral:Se_3_d5-P_3_d3 @atom:* @atom:Se_3_d5 @atom:P_3_d3 @atom:* @dihedral:Se_3_d5-P_3_d4 @atom:* @atom:Se_3_d5 @atom:P_3_d4 @atom:* @dihedral:Se_3_d5-Ga_3 @atom:* @atom:Se_3_d5 @atom:Ga_3 @atom:* @dihedral:Se_3_d5-Ge_3_d1 @atom:* @atom:Se_3_d5 @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d5-Ge_3_d2 @atom:* @atom:Se_3_d5 @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d5-Ge_3_d3 @atom:* @atom:Se_3_d5 @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d5-As_3_d1 @atom:* @atom:Se_3_d5 @atom:As_3_d1 @atom:* @dihedral:Se_3_d5-As_3_d2 @atom:* @atom:Se_3_d5 @atom:As_3_d2 @atom:* @dihedral:Se_3_d5-As_3_d3 @atom:* @atom:Se_3_d5 @atom:As_3_d3 @atom:* @dihedral:Se_3_d5-As_3_d4 @atom:* @atom:Se_3_d5 @atom:As_3_d4 @atom:* @dihedral:Se_3_d5-In_3_d1 @atom:* @atom:Se_3_d5 @atom:In_3_d1 @atom:* @dihedral:Se_3_d5-In_3_d2 @atom:* @atom:Se_3_d5 @atom:In_3_d2 @atom:* @dihedral:Se_3_d5-Sn_3_d2 @atom:* @atom:Se_3_d5 @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d5-Sn_3_d3 @atom:* @atom:Se_3_d5 @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d5-Sb_3_d2 @atom:* @atom:Se_3_d5 @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d5-Sb_3_d3 @atom:* @atom:Se_3_d5 @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d5-Sb_3_d4 @atom:* @atom:Se_3_d5 @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d5-C_3w @atom:* @atom:Se_3_d5 @atom:C_3* @atom:* @dihedral:Se_3_d5-N_3w @atom:* @atom:Se_3_d5 @atom:N_3* @atom:* @dihedral:In_3_d1-B_3 @atom:* @atom:In_3_d1 @atom:B_3 @atom:* @dihedral:In_3_d1-Al_3_d1 @atom:* @atom:In_3_d1 @atom:Al_3_d1 @atom:* @dihedral:In_3_d1-Al_3_d2 @atom:* @atom:In_3_d1 @atom:Al_3_d2 @atom:* @dihedral:In_3_d1-Si_3 @atom:* @atom:In_3_d1 @atom:Si_3 @atom:* @dihedral:In_3_d1-P_3_d2 @atom:* @atom:In_3_d1 @atom:P_3_d2 @atom:* @dihedral:In_3_d1-P_3_d3 @atom:* @atom:In_3_d1 @atom:P_3_d3 @atom:* @dihedral:In_3_d1-P_3_d4 @atom:* @atom:In_3_d1 @atom:P_3_d4 @atom:* @dihedral:In_3_d1-S_3 @atom:* @atom:In_3_d1 @atom:S_3 @atom:* @dihedral:In_3_d1-Ga_3 @atom:* @atom:In_3_d1 @atom:Ga_3 @atom:* @dihedral:In_3_d1-Ge_3_d1 @atom:* @atom:In_3_d1 @atom:Ge_3_d1 @atom:* @dihedral:In_3_d1-Ge_3_d2 @atom:* @atom:In_3_d1 @atom:Ge_3_d2 @atom:* @dihedral:In_3_d1-Ge_3_d3 @atom:* @atom:In_3_d1 @atom:Ge_3_d3 @atom:* @dihedral:In_3_d1-As_3_d1 @atom:* @atom:In_3_d1 @atom:As_3_d1 @atom:* @dihedral:In_3_d1-As_3_d2 @atom:* @atom:In_3_d1 @atom:As_3_d2 @atom:* @dihedral:In_3_d1-As_3_d3 @atom:* @atom:In_3_d1 @atom:As_3_d3 @atom:* @dihedral:In_3_d1-As_3_d4 @atom:* @atom:In_3_d1 @atom:As_3_d4 @atom:* @dihedral:In_3_d1-Se_3_d1 @atom:* @atom:In_3_d1 @atom:Se_3_d1 @atom:* @dihedral:In_3_d1-Se_3_d2 @atom:* @atom:In_3_d1 @atom:Se_3_d2 @atom:* @dihedral:In_3_d1-Se_3_d3 @atom:* @atom:In_3_d1 @atom:Se_3_d3 @atom:* @dihedral:In_3_d1-Se_3_d5 @atom:* @atom:In_3_d1 @atom:Se_3_d5 @atom:* @dihedral:In_3_d1-In_3_d1 @atom:* @atom:In_3_d1 @atom:In_3_d1 @atom:* @dihedral:In_3_d1-In_3_d2 @atom:* @atom:In_3_d1 @atom:In_3_d2 @atom:* @dihedral:In_3_d1-Sn_3_d2 @atom:* @atom:In_3_d1 @atom:Sn_3_d2 @atom:* @dihedral:In_3_d1-Sn_3_d3 @atom:* @atom:In_3_d1 @atom:Sn_3_d3 @atom:* @dihedral:In_3_d1-Sb_3_d2 @atom:* @atom:In_3_d1 @atom:Sb_3_d2 @atom:* @dihedral:In_3_d1-Sb_3_d3 @atom:* @atom:In_3_d1 @atom:Sb_3_d3 @atom:* @dihedral:In_3_d1-Sb_3_d4 @atom:* @atom:In_3_d1 @atom:Sb_3_d4 @atom:* @dihedral:In_3_d1-Te_3_d1 @atom:* @atom:In_3_d1 @atom:Te_3_d1 @atom:* @dihedral:In_3_d1-Te_3_d2 @atom:* @atom:In_3_d1 @atom:Te_3_d2 @atom:* @dihedral:In_3_d1-Te_3_d3 @atom:* @atom:In_3_d1 @atom:Te_3_d3 @atom:* @dihedral:In_3_d1-Te_3_d5 @atom:* @atom:In_3_d1 @atom:Te_3_d5 @atom:* @dihedral:In_3_d1-C_3w @atom:* @atom:In_3_d1 @atom:C_3* @atom:* @dihedral:In_3_d1-N_3w @atom:* @atom:In_3_d1 @atom:N_3* @atom:* @dihedral:In_3_d1-O_3w @atom:* @atom:In_3_d1 @atom:O_3* @atom:* @dihedral:In_3_d2-B_3 @atom:* @atom:In_3_d2 @atom:B_3 @atom:* @dihedral:In_3_d2-Al_3_d1 @atom:* @atom:In_3_d2 @atom:Al_3_d1 @atom:* @dihedral:In_3_d2-Al_3_d2 @atom:* @atom:In_3_d2 @atom:Al_3_d2 @atom:* @dihedral:In_3_d2-Si_3 @atom:* @atom:In_3_d2 @atom:Si_3 @atom:* @dihedral:In_3_d2-P_3_d2 @atom:* @atom:In_3_d2 @atom:P_3_d2 @atom:* @dihedral:In_3_d2-P_3_d3 @atom:* @atom:In_3_d2 @atom:P_3_d3 @atom:* @dihedral:In_3_d2-P_3_d4 @atom:* @atom:In_3_d2 @atom:P_3_d4 @atom:* @dihedral:In_3_d2-S_3 @atom:* @atom:In_3_d2 @atom:S_3 @atom:* @dihedral:In_3_d2-Ga_3 @atom:* @atom:In_3_d2 @atom:Ga_3 @atom:* @dihedral:In_3_d2-Ge_3_d1 @atom:* @atom:In_3_d2 @atom:Ge_3_d1 @atom:* @dihedral:In_3_d2-Ge_3_d2 @atom:* @atom:In_3_d2 @atom:Ge_3_d2 @atom:* @dihedral:In_3_d2-Ge_3_d3 @atom:* @atom:In_3_d2 @atom:Ge_3_d3 @atom:* @dihedral:In_3_d2-As_3_d1 @atom:* @atom:In_3_d2 @atom:As_3_d1 @atom:* @dihedral:In_3_d2-As_3_d2 @atom:* @atom:In_3_d2 @atom:As_3_d2 @atom:* @dihedral:In_3_d2-As_3_d3 @atom:* @atom:In_3_d2 @atom:As_3_d3 @atom:* @dihedral:In_3_d2-As_3_d4 @atom:* @atom:In_3_d2 @atom:As_3_d4 @atom:* @dihedral:In_3_d2-Se_3_d1 @atom:* @atom:In_3_d2 @atom:Se_3_d1 @atom:* @dihedral:In_3_d2-Se_3_d2 @atom:* @atom:In_3_d2 @atom:Se_3_d2 @atom:* @dihedral:In_3_d2-Se_3_d3 @atom:* @atom:In_3_d2 @atom:Se_3_d3 @atom:* @dihedral:In_3_d2-Se_3_d5 @atom:* @atom:In_3_d2 @atom:Se_3_d5 @atom:* @dihedral:In_3_d2-In_3_d1 @atom:* @atom:In_3_d2 @atom:In_3_d1 @atom:* @dihedral:In_3_d2-In_3_d2 @atom:* @atom:In_3_d2 @atom:In_3_d2 @atom:* @dihedral:In_3_d2-Sn_3_d2 @atom:* @atom:In_3_d2 @atom:Sn_3_d2 @atom:* @dihedral:In_3_d2-Sn_3_d3 @atom:* @atom:In_3_d2 @atom:Sn_3_d3 @atom:* @dihedral:In_3_d2-Sb_3_d2 @atom:* @atom:In_3_d2 @atom:Sb_3_d2 @atom:* @dihedral:In_3_d2-Sb_3_d3 @atom:* @atom:In_3_d2 @atom:Sb_3_d3 @atom:* @dihedral:In_3_d2-Sb_3_d4 @atom:* @atom:In_3_d2 @atom:Sb_3_d4 @atom:* @dihedral:In_3_d2-Te_3_d1 @atom:* @atom:In_3_d2 @atom:Te_3_d1 @atom:* @dihedral:In_3_d2-Te_3_d2 @atom:* @atom:In_3_d2 @atom:Te_3_d2 @atom:* @dihedral:In_3_d2-Te_3_d3 @atom:* @atom:In_3_d2 @atom:Te_3_d3 @atom:* @dihedral:In_3_d2-Te_3_d5 @atom:* @atom:In_3_d2 @atom:Te_3_d5 @atom:* @dihedral:In_3_d2-C_3w @atom:* @atom:In_3_d2 @atom:C_3* @atom:* @dihedral:In_3_d2-N_3w @atom:* @atom:In_3_d2 @atom:N_3* @atom:* @dihedral:In_3_d2-O_3w @atom:* @atom:In_3_d2 @atom:O_3* @atom:* @dihedral:Sn_3_d2-B_3 @atom:* @atom:Sn_3_d2 @atom:B_3 @atom:* @dihedral:Sn_3_d2-Al_3_d1 @atom:* @atom:Sn_3_d2 @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d2-Al_3_d2 @atom:* @atom:Sn_3_d2 @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d2-Si_3 @atom:* @atom:Sn_3_d2 @atom:Si_3 @atom:* @dihedral:Sn_3_d2-P_3_d2 @atom:* @atom:Sn_3_d2 @atom:P_3_d2 @atom:* @dihedral:Sn_3_d2-P_3_d3 @atom:* @atom:Sn_3_d2 @atom:P_3_d3 @atom:* @dihedral:Sn_3_d2-P_3_d4 @atom:* @atom:Sn_3_d2 @atom:P_3_d4 @atom:* @dihedral:Sn_3_d2-S_3 @atom:* @atom:Sn_3_d2 @atom:S_3 @atom:* @dihedral:Sn_3_d2-Ga_3 @atom:* @atom:Sn_3_d2 @atom:Ga_3 @atom:* @dihedral:Sn_3_d2-Ge_3_d1 @atom:* @atom:Sn_3_d2 @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d2-Ge_3_d2 @atom:* @atom:Sn_3_d2 @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d2-Ge_3_d3 @atom:* @atom:Sn_3_d2 @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d2-As_3_d1 @atom:* @atom:Sn_3_d2 @atom:As_3_d1 @atom:* @dihedral:Sn_3_d2-As_3_d2 @atom:* @atom:Sn_3_d2 @atom:As_3_d2 @atom:* @dihedral:Sn_3_d2-As_3_d3 @atom:* @atom:Sn_3_d2 @atom:As_3_d3 @atom:* @dihedral:Sn_3_d2-As_3_d4 @atom:* @atom:Sn_3_d2 @atom:As_3_d4 @atom:* @dihedral:Sn_3_d2-Se_3_d1 @atom:* @atom:Sn_3_d2 @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d2-Se_3_d2 @atom:* @atom:Sn_3_d2 @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d2-Se_3_d3 @atom:* @atom:Sn_3_d2 @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d2-Se_3_d5 @atom:* @atom:Sn_3_d2 @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d2-In_3_d1 @atom:* @atom:Sn_3_d2 @atom:In_3_d1 @atom:* @dihedral:Sn_3_d2-In_3_d2 @atom:* @atom:Sn_3_d2 @atom:In_3_d2 @atom:* @dihedral:Sn_3_d2-Sn_3_d2 @atom:* @atom:Sn_3_d2 @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d2-Sn_3_d3 @atom:* @atom:Sn_3_d2 @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d2-Sb_3_d2 @atom:* @atom:Sn_3_d2 @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d2-Sb_3_d3 @atom:* @atom:Sn_3_d2 @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d2-Sb_3_d4 @atom:* @atom:Sn_3_d2 @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d2-Te_3_d1 @atom:* @atom:Sn_3_d2 @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d2-Te_3_d2 @atom:* @atom:Sn_3_d2 @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d2-Te_3_d3 @atom:* @atom:Sn_3_d2 @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d2-Te_3_d5 @atom:* @atom:Sn_3_d2 @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d2-C_3w @atom:* @atom:Sn_3_d2 @atom:C_3* @atom:* @dihedral:Sn_3_d2-N_3w @atom:* @atom:Sn_3_d2 @atom:N_3* @atom:* @dihedral:Sn_3_d2-O_3w @atom:* @atom:Sn_3_d2 @atom:O_3* @atom:* @dihedral:Sn_3_d3-B_3 @atom:* @atom:Sn_3_d3 @atom:B_3 @atom:* @dihedral:Sn_3_d3-Al_3_d1 @atom:* @atom:Sn_3_d3 @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d3-Al_3_d2 @atom:* @atom:Sn_3_d3 @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d3-Si_3 @atom:* @atom:Sn_3_d3 @atom:Si_3 @atom:* @dihedral:Sn_3_d3-P_3_d2 @atom:* @atom:Sn_3_d3 @atom:P_3_d2 @atom:* @dihedral:Sn_3_d3-P_3_d3 @atom:* @atom:Sn_3_d3 @atom:P_3_d3 @atom:* @dihedral:Sn_3_d3-P_3_d4 @atom:* @atom:Sn_3_d3 @atom:P_3_d4 @atom:* @dihedral:Sn_3_d3-S_3 @atom:* @atom:Sn_3_d3 @atom:S_3 @atom:* @dihedral:Sn_3_d3-Ga_3 @atom:* @atom:Sn_3_d3 @atom:Ga_3 @atom:* @dihedral:Sn_3_d3-Ge_3_d1 @atom:* @atom:Sn_3_d3 @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d3-Ge_3_d2 @atom:* @atom:Sn_3_d3 @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d3-Ge_3_d3 @atom:* @atom:Sn_3_d3 @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d3-As_3_d1 @atom:* @atom:Sn_3_d3 @atom:As_3_d1 @atom:* @dihedral:Sn_3_d3-As_3_d2 @atom:* @atom:Sn_3_d3 @atom:As_3_d2 @atom:* @dihedral:Sn_3_d3-As_3_d3 @atom:* @atom:Sn_3_d3 @atom:As_3_d3 @atom:* @dihedral:Sn_3_d3-As_3_d4 @atom:* @atom:Sn_3_d3 @atom:As_3_d4 @atom:* @dihedral:Sn_3_d3-Se_3_d1 @atom:* @atom:Sn_3_d3 @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d3-Se_3_d2 @atom:* @atom:Sn_3_d3 @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d3-Se_3_d3 @atom:* @atom:Sn_3_d3 @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d3-Se_3_d5 @atom:* @atom:Sn_3_d3 @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d3-In_3_d1 @atom:* @atom:Sn_3_d3 @atom:In_3_d1 @atom:* @dihedral:Sn_3_d3-In_3_d2 @atom:* @atom:Sn_3_d3 @atom:In_3_d2 @atom:* @dihedral:Sn_3_d3-Sn_3_d2 @atom:* @atom:Sn_3_d3 @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d3-Sn_3_d3 @atom:* @atom:Sn_3_d3 @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d3-Sb_3_d2 @atom:* @atom:Sn_3_d3 @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d3-Sb_3_d3 @atom:* @atom:Sn_3_d3 @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d3-Sb_3_d4 @atom:* @atom:Sn_3_d3 @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d3-Te_3_d1 @atom:* @atom:Sn_3_d3 @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d3-Te_3_d2 @atom:* @atom:Sn_3_d3 @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d3-Te_3_d3 @atom:* @atom:Sn_3_d3 @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d3-Te_3_d5 @atom:* @atom:Sn_3_d3 @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d3-C_3w @atom:* @atom:Sn_3_d3 @atom:C_3* @atom:* @dihedral:Sn_3_d3-N_3w @atom:* @atom:Sn_3_d3 @atom:N_3* @atom:* @dihedral:Sn_3_d3-O_3w @atom:* @atom:Sn_3_d3 @atom:O_3* @atom:* @dihedral:Sb_3_d2-B_3 @atom:* @atom:Sb_3_d2 @atom:B_3 @atom:* @dihedral:Sb_3_d2-Al_3_d1 @atom:* @atom:Sb_3_d2 @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d2-Al_3_d2 @atom:* @atom:Sb_3_d2 @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d2-Si_3 @atom:* @atom:Sb_3_d2 @atom:Si_3 @atom:* @dihedral:Sb_3_d2-P_3_d2 @atom:* @atom:Sb_3_d2 @atom:P_3_d2 @atom:* @dihedral:Sb_3_d2-P_3_d3 @atom:* @atom:Sb_3_d2 @atom:P_3_d3 @atom:* @dihedral:Sb_3_d2-P_3_d4 @atom:* @atom:Sb_3_d2 @atom:P_3_d4 @atom:* @dihedral:Sb_3_d2-S_3 @atom:* @atom:Sb_3_d2 @atom:S_3 @atom:* @dihedral:Sb_3_d2-Ga_3 @atom:* @atom:Sb_3_d2 @atom:Ga_3 @atom:* @dihedral:Sb_3_d2-Ge_3_d1 @atom:* @atom:Sb_3_d2 @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d2-Ge_3_d2 @atom:* @atom:Sb_3_d2 @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d2-Ge_3_d3 @atom:* @atom:Sb_3_d2 @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d2-As_3_d1 @atom:* @atom:Sb_3_d2 @atom:As_3_d1 @atom:* @dihedral:Sb_3_d2-As_3_d2 @atom:* @atom:Sb_3_d2 @atom:As_3_d2 @atom:* @dihedral:Sb_3_d2-As_3_d3 @atom:* @atom:Sb_3_d2 @atom:As_3_d3 @atom:* @dihedral:Sb_3_d2-As_3_d4 @atom:* @atom:Sb_3_d2 @atom:As_3_d4 @atom:* @dihedral:Sb_3_d2-Se_3_d1 @atom:* @atom:Sb_3_d2 @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d2-Se_3_d2 @atom:* @atom:Sb_3_d2 @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d2-Se_3_d3 @atom:* @atom:Sb_3_d2 @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d2-Se_3_d5 @atom:* @atom:Sb_3_d2 @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d2-In_3_d1 @atom:* @atom:Sb_3_d2 @atom:In_3_d1 @atom:* @dihedral:Sb_3_d2-In_3_d2 @atom:* @atom:Sb_3_d2 @atom:In_3_d2 @atom:* @dihedral:Sb_3_d2-Sn_3_d2 @atom:* @atom:Sb_3_d2 @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d2-Sn_3_d3 @atom:* @atom:Sb_3_d2 @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d2-Sb_3_d2 @atom:* @atom:Sb_3_d2 @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d2-Sb_3_d3 @atom:* @atom:Sb_3_d2 @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d2-Sb_3_d4 @atom:* @atom:Sb_3_d2 @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d2-Te_3_d1 @atom:* @atom:Sb_3_d2 @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d2-Te_3_d2 @atom:* @atom:Sb_3_d2 @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d2-Te_3_d3 @atom:* @atom:Sb_3_d2 @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d2-Te_3_d5 @atom:* @atom:Sb_3_d2 @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d2-C_3w @atom:* @atom:Sb_3_d2 @atom:C_3* @atom:* @dihedral:Sb_3_d2-N_3w @atom:* @atom:Sb_3_d2 @atom:N_3* @atom:* @dihedral:Sb_3_d2-O_3w @atom:* @atom:Sb_3_d2 @atom:O_3* @atom:* @dihedral:Sb_3_d3-B_3 @atom:* @atom:Sb_3_d3 @atom:B_3 @atom:* @dihedral:Sb_3_d3-Al_3_d1 @atom:* @atom:Sb_3_d3 @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d3-Al_3_d2 @atom:* @atom:Sb_3_d3 @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d3-Si_3 @atom:* @atom:Sb_3_d3 @atom:Si_3 @atom:* @dihedral:Sb_3_d3-P_3_d2 @atom:* @atom:Sb_3_d3 @atom:P_3_d2 @atom:* @dihedral:Sb_3_d3-P_3_d3 @atom:* @atom:Sb_3_d3 @atom:P_3_d3 @atom:* @dihedral:Sb_3_d3-P_3_d4 @atom:* @atom:Sb_3_d3 @atom:P_3_d4 @atom:* @dihedral:Sb_3_d3-S_3 @atom:* @atom:Sb_3_d3 @atom:S_3 @atom:* @dihedral:Sb_3_d3-Ga_3 @atom:* @atom:Sb_3_d3 @atom:Ga_3 @atom:* @dihedral:Sb_3_d3-Ge_3_d1 @atom:* @atom:Sb_3_d3 @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d3-Ge_3_d2 @atom:* @atom:Sb_3_d3 @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d3-Ge_3_d3 @atom:* @atom:Sb_3_d3 @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d3-As_3_d1 @atom:* @atom:Sb_3_d3 @atom:As_3_d1 @atom:* @dihedral:Sb_3_d3-As_3_d2 @atom:* @atom:Sb_3_d3 @atom:As_3_d2 @atom:* @dihedral:Sb_3_d3-As_3_d3 @atom:* @atom:Sb_3_d3 @atom:As_3_d3 @atom:* @dihedral:Sb_3_d3-As_3_d4 @atom:* @atom:Sb_3_d3 @atom:As_3_d4 @atom:* @dihedral:Sb_3_d3-Se_3_d1 @atom:* @atom:Sb_3_d3 @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d3-Se_3_d2 @atom:* @atom:Sb_3_d3 @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d3-Se_3_d3 @atom:* @atom:Sb_3_d3 @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d3-Se_3_d5 @atom:* @atom:Sb_3_d3 @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d3-In_3_d1 @atom:* @atom:Sb_3_d3 @atom:In_3_d1 @atom:* @dihedral:Sb_3_d3-In_3_d2 @atom:* @atom:Sb_3_d3 @atom:In_3_d2 @atom:* @dihedral:Sb_3_d3-Sn_3_d2 @atom:* @atom:Sb_3_d3 @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d3-Sn_3_d3 @atom:* @atom:Sb_3_d3 @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d3-Sb_3_d2 @atom:* @atom:Sb_3_d3 @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d3-Sb_3_d3 @atom:* @atom:Sb_3_d3 @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d3-Sb_3_d4 @atom:* @atom:Sb_3_d3 @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d3-Te_3_d1 @atom:* @atom:Sb_3_d3 @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d3-Te_3_d2 @atom:* @atom:Sb_3_d3 @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d3-Te_3_d3 @atom:* @atom:Sb_3_d3 @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d3-Te_3_d5 @atom:* @atom:Sb_3_d3 @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d3-C_3w @atom:* @atom:Sb_3_d3 @atom:C_3* @atom:* @dihedral:Sb_3_d3-N_3w @atom:* @atom:Sb_3_d3 @atom:N_3* @atom:* @dihedral:Sb_3_d3-O_3w @atom:* @atom:Sb_3_d3 @atom:O_3* @atom:* @dihedral:Sb_3_d4-B_3 @atom:* @atom:Sb_3_d4 @atom:B_3 @atom:* @dihedral:Sb_3_d4-Al_3_d1 @atom:* @atom:Sb_3_d4 @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d4-Al_3_d2 @atom:* @atom:Sb_3_d4 @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d4-Si_3 @atom:* @atom:Sb_3_d4 @atom:Si_3 @atom:* @dihedral:Sb_3_d4-P_3_d2 @atom:* @atom:Sb_3_d4 @atom:P_3_d2 @atom:* @dihedral:Sb_3_d4-P_3_d3 @atom:* @atom:Sb_3_d4 @atom:P_3_d3 @atom:* @dihedral:Sb_3_d4-P_3_d4 @atom:* @atom:Sb_3_d4 @atom:P_3_d4 @atom:* @dihedral:Sb_3_d4-S_3 @atom:* @atom:Sb_3_d4 @atom:S_3 @atom:* @dihedral:Sb_3_d4-Ga_3 @atom:* @atom:Sb_3_d4 @atom:Ga_3 @atom:* @dihedral:Sb_3_d4-Ge_3_d1 @atom:* @atom:Sb_3_d4 @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d4-Ge_3_d2 @atom:* @atom:Sb_3_d4 @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d4-Ge_3_d3 @atom:* @atom:Sb_3_d4 @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d4-As_3_d1 @atom:* @atom:Sb_3_d4 @atom:As_3_d1 @atom:* @dihedral:Sb_3_d4-As_3_d2 @atom:* @atom:Sb_3_d4 @atom:As_3_d2 @atom:* @dihedral:Sb_3_d4-As_3_d3 @atom:* @atom:Sb_3_d4 @atom:As_3_d3 @atom:* @dihedral:Sb_3_d4-As_3_d4 @atom:* @atom:Sb_3_d4 @atom:As_3_d4 @atom:* @dihedral:Sb_3_d4-Se_3_d1 @atom:* @atom:Sb_3_d4 @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d4-Se_3_d2 @atom:* @atom:Sb_3_d4 @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d4-Se_3_d3 @atom:* @atom:Sb_3_d4 @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d4-Se_3_d5 @atom:* @atom:Sb_3_d4 @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d4-In_3_d1 @atom:* @atom:Sb_3_d4 @atom:In_3_d1 @atom:* @dihedral:Sb_3_d4-In_3_d2 @atom:* @atom:Sb_3_d4 @atom:In_3_d2 @atom:* @dihedral:Sb_3_d4-Sn_3_d2 @atom:* @atom:Sb_3_d4 @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d4-Sn_3_d3 @atom:* @atom:Sb_3_d4 @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d4-Sb_3_d2 @atom:* @atom:Sb_3_d4 @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d4-Sb_3_d3 @atom:* @atom:Sb_3_d4 @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d4-Sb_3_d4 @atom:* @atom:Sb_3_d4 @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d4-Te_3_d1 @atom:* @atom:Sb_3_d4 @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d4-Te_3_d2 @atom:* @atom:Sb_3_d4 @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d4-Te_3_d3 @atom:* @atom:Sb_3_d4 @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d4-Te_3_d5 @atom:* @atom:Sb_3_d4 @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d4-C_3w @atom:* @atom:Sb_3_d4 @atom:C_3* @atom:* @dihedral:Sb_3_d4-N_3w @atom:* @atom:Sb_3_d4 @atom:N_3* @atom:* @dihedral:Sb_3_d4-O_3w @atom:* @atom:Sb_3_d4 @atom:O_3* @atom:* @dihedral:Te_3_d1-B_3 @atom:* @atom:Te_3_d1 @atom:B_3 @atom:* @dihedral:Te_3_d1-Al_3_d1 @atom:* @atom:Te_3_d1 @atom:Al_3_d1 @atom:* @dihedral:Te_3_d1-Al_3_d2 @atom:* @atom:Te_3_d1 @atom:Al_3_d2 @atom:* @dihedral:Te_3_d1-Si_3 @atom:* @atom:Te_3_d1 @atom:Si_3 @atom:* @dihedral:Te_3_d1-P_3_d2 @atom:* @atom:Te_3_d1 @atom:P_3_d2 @atom:* @dihedral:Te_3_d1-P_3_d3 @atom:* @atom:Te_3_d1 @atom:P_3_d3 @atom:* @dihedral:Te_3_d1-P_3_d4 @atom:* @atom:Te_3_d1 @atom:P_3_d4 @atom:* @dihedral:Te_3_d1-Ga_3 @atom:* @atom:Te_3_d1 @atom:Ga_3 @atom:* @dihedral:Te_3_d1-Ge_3_d1 @atom:* @atom:Te_3_d1 @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d1-Ge_3_d2 @atom:* @atom:Te_3_d1 @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d1-Ge_3_d3 @atom:* @atom:Te_3_d1 @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d1-As_3_d1 @atom:* @atom:Te_3_d1 @atom:As_3_d1 @atom:* @dihedral:Te_3_d1-As_3_d2 @atom:* @atom:Te_3_d1 @atom:As_3_d2 @atom:* @dihedral:Te_3_d1-As_3_d3 @atom:* @atom:Te_3_d1 @atom:As_3_d3 @atom:* @dihedral:Te_3_d1-As_3_d4 @atom:* @atom:Te_3_d1 @atom:As_3_d4 @atom:* @dihedral:Te_3_d1-In_3_d1 @atom:* @atom:Te_3_d1 @atom:In_3_d1 @atom:* @dihedral:Te_3_d1-In_3_d2 @atom:* @atom:Te_3_d1 @atom:In_3_d2 @atom:* @dihedral:Te_3_d1-Sn_3_d2 @atom:* @atom:Te_3_d1 @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d1-Sn_3_d3 @atom:* @atom:Te_3_d1 @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d1-Sb_3_d2 @atom:* @atom:Te_3_d1 @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d1-Sb_3_d3 @atom:* @atom:Te_3_d1 @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d1-Sb_3_d4 @atom:* @atom:Te_3_d1 @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d1-C_3w @atom:* @atom:Te_3_d1 @atom:C_3* @atom:* @dihedral:Te_3_d1-N_3w @atom:* @atom:Te_3_d1 @atom:N_3* @atom:* @dihedral:Te_3_d2-B_3 @atom:* @atom:Te_3_d2 @atom:B_3 @atom:* @dihedral:Te_3_d2-Al_3_d1 @atom:* @atom:Te_3_d2 @atom:Al_3_d1 @atom:* @dihedral:Te_3_d2-Al_3_d2 @atom:* @atom:Te_3_d2 @atom:Al_3_d2 @atom:* @dihedral:Te_3_d2-Si_3 @atom:* @atom:Te_3_d2 @atom:Si_3 @atom:* @dihedral:Te_3_d2-P_3_d2 @atom:* @atom:Te_3_d2 @atom:P_3_d2 @atom:* @dihedral:Te_3_d2-P_3_d3 @atom:* @atom:Te_3_d2 @atom:P_3_d3 @atom:* @dihedral:Te_3_d2-P_3_d4 @atom:* @atom:Te_3_d2 @atom:P_3_d4 @atom:* @dihedral:Te_3_d2-Ga_3 @atom:* @atom:Te_3_d2 @atom:Ga_3 @atom:* @dihedral:Te_3_d2-Ge_3_d1 @atom:* @atom:Te_3_d2 @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d2-Ge_3_d2 @atom:* @atom:Te_3_d2 @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d2-Ge_3_d3 @atom:* @atom:Te_3_d2 @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d2-As_3_d1 @atom:* @atom:Te_3_d2 @atom:As_3_d1 @atom:* @dihedral:Te_3_d2-As_3_d2 @atom:* @atom:Te_3_d2 @atom:As_3_d2 @atom:* @dihedral:Te_3_d2-As_3_d3 @atom:* @atom:Te_3_d2 @atom:As_3_d3 @atom:* @dihedral:Te_3_d2-As_3_d4 @atom:* @atom:Te_3_d2 @atom:As_3_d4 @atom:* @dihedral:Te_3_d2-In_3_d1 @atom:* @atom:Te_3_d2 @atom:In_3_d1 @atom:* @dihedral:Te_3_d2-In_3_d2 @atom:* @atom:Te_3_d2 @atom:In_3_d2 @atom:* @dihedral:Te_3_d2-Sn_3_d2 @atom:* @atom:Te_3_d2 @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d2-Sn_3_d3 @atom:* @atom:Te_3_d2 @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d2-Sb_3_d2 @atom:* @atom:Te_3_d2 @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d2-Sb_3_d3 @atom:* @atom:Te_3_d2 @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d2-Sb_3_d4 @atom:* @atom:Te_3_d2 @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d2-C_3w @atom:* @atom:Te_3_d2 @atom:C_3* @atom:* @dihedral:Te_3_d2-N_3w @atom:* @atom:Te_3_d2 @atom:N_3* @atom:* @dihedral:Te_3_d3-B_3 @atom:* @atom:Te_3_d3 @atom:B_3 @atom:* @dihedral:Te_3_d3-Al_3_d1 @atom:* @atom:Te_3_d3 @atom:Al_3_d1 @atom:* @dihedral:Te_3_d3-Al_3_d2 @atom:* @atom:Te_3_d3 @atom:Al_3_d2 @atom:* @dihedral:Te_3_d3-Si_3 @atom:* @atom:Te_3_d3 @atom:Si_3 @atom:* @dihedral:Te_3_d3-P_3_d2 @atom:* @atom:Te_3_d3 @atom:P_3_d2 @atom:* @dihedral:Te_3_d3-P_3_d3 @atom:* @atom:Te_3_d3 @atom:P_3_d3 @atom:* @dihedral:Te_3_d3-P_3_d4 @atom:* @atom:Te_3_d3 @atom:P_3_d4 @atom:* @dihedral:Te_3_d3-Ga_3 @atom:* @atom:Te_3_d3 @atom:Ga_3 @atom:* @dihedral:Te_3_d3-Ge_3_d1 @atom:* @atom:Te_3_d3 @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d3-Ge_3_d2 @atom:* @atom:Te_3_d3 @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d3-Ge_3_d3 @atom:* @atom:Te_3_d3 @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d3-As_3_d1 @atom:* @atom:Te_3_d3 @atom:As_3_d1 @atom:* @dihedral:Te_3_d3-As_3_d2 @atom:* @atom:Te_3_d3 @atom:As_3_d2 @atom:* @dihedral:Te_3_d3-As_3_d3 @atom:* @atom:Te_3_d3 @atom:As_3_d3 @atom:* @dihedral:Te_3_d3-As_3_d4 @atom:* @atom:Te_3_d3 @atom:As_3_d4 @atom:* @dihedral:Te_3_d3-In_3_d1 @atom:* @atom:Te_3_d3 @atom:In_3_d1 @atom:* @dihedral:Te_3_d3-In_3_d2 @atom:* @atom:Te_3_d3 @atom:In_3_d2 @atom:* @dihedral:Te_3_d3-Sn_3_d2 @atom:* @atom:Te_3_d3 @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d3-Sn_3_d3 @atom:* @atom:Te_3_d3 @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d3-Sb_3_d2 @atom:* @atom:Te_3_d3 @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d3-Sb_3_d3 @atom:* @atom:Te_3_d3 @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d3-Sb_3_d4 @atom:* @atom:Te_3_d3 @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d3-C_3w @atom:* @atom:Te_3_d3 @atom:C_3* @atom:* @dihedral:Te_3_d3-N_3w @atom:* @atom:Te_3_d3 @atom:N_3* @atom:* @dihedral:Te_3_d5-B_3 @atom:* @atom:Te_3_d5 @atom:B_3 @atom:* @dihedral:Te_3_d5-Al_3_d1 @atom:* @atom:Te_3_d5 @atom:Al_3_d1 @atom:* @dihedral:Te_3_d5-Al_3_d2 @atom:* @atom:Te_3_d5 @atom:Al_3_d2 @atom:* @dihedral:Te_3_d5-Si_3 @atom:* @atom:Te_3_d5 @atom:Si_3 @atom:* @dihedral:Te_3_d5-P_3_d2 @atom:* @atom:Te_3_d5 @atom:P_3_d2 @atom:* @dihedral:Te_3_d5-P_3_d3 @atom:* @atom:Te_3_d5 @atom:P_3_d3 @atom:* @dihedral:Te_3_d5-P_3_d4 @atom:* @atom:Te_3_d5 @atom:P_3_d4 @atom:* @dihedral:Te_3_d5-Ga_3 @atom:* @atom:Te_3_d5 @atom:Ga_3 @atom:* @dihedral:Te_3_d5-Ge_3_d1 @atom:* @atom:Te_3_d5 @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d5-Ge_3_d2 @atom:* @atom:Te_3_d5 @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d5-Ge_3_d3 @atom:* @atom:Te_3_d5 @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d5-As_3_d1 @atom:* @atom:Te_3_d5 @atom:As_3_d1 @atom:* @dihedral:Te_3_d5-As_3_d2 @atom:* @atom:Te_3_d5 @atom:As_3_d2 @atom:* @dihedral:Te_3_d5-As_3_d3 @atom:* @atom:Te_3_d5 @atom:As_3_d3 @atom:* @dihedral:Te_3_d5-As_3_d4 @atom:* @atom:Te_3_d5 @atom:As_3_d4 @atom:* @dihedral:Te_3_d5-In_3_d1 @atom:* @atom:Te_3_d5 @atom:In_3_d1 @atom:* @dihedral:Te_3_d5-In_3_d2 @atom:* @atom:Te_3_d5 @atom:In_3_d2 @atom:* @dihedral:Te_3_d5-Sn_3_d2 @atom:* @atom:Te_3_d5 @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d5-Sn_3_d3 @atom:* @atom:Te_3_d5 @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d5-Sb_3_d2 @atom:* @atom:Te_3_d5 @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d5-Sb_3_d3 @atom:* @atom:Te_3_d5 @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d5-Sb_3_d4 @atom:* @atom:Te_3_d5 @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d5-C_3w @atom:* @atom:Te_3_d5 @atom:C_3* @atom:* @dihedral:Te_3_d5-N_3w @atom:* @atom:Te_3_d5 @atom:N_3* @atom:* @dihedral:C_3w-B_3 @atom:* @atom:C_3* @atom:B_3 @atom:* @dihedral:C_3w-Al_3_d1 @atom:* @atom:C_3* @atom:Al_3_d1 @atom:* @dihedral:C_3w-Al_3_d2 @atom:* @atom:C_3* @atom:Al_3_d2 @atom:* @dihedral:C_3w-Si_3 @atom:* @atom:C_3* @atom:Si_3 @atom:* @dihedral:C_3w-P_3_d2 @atom:* @atom:C_3* @atom:P_3_d2 @atom:* @dihedral:C_3w-P_3_d3 @atom:* @atom:C_3* @atom:P_3_d3 @atom:* @dihedral:C_3w-P_3_d4 @atom:* @atom:C_3* @atom:P_3_d4 @atom:* @dihedral:C_3w-S_3 @atom:* @atom:C_3* @atom:S_3 @atom:* @dihedral:C_3w-Ga_3 @atom:* @atom:C_3* @atom:Ga_3 @atom:* @dihedral:C_3w-Ge_3_d1 @atom:* @atom:C_3* @atom:Ge_3_d1 @atom:* @dihedral:C_3w-Ge_3_d2 @atom:* @atom:C_3* @atom:Ge_3_d2 @atom:* @dihedral:C_3w-Ge_3_d3 @atom:* @atom:C_3* @atom:Ge_3_d3 @atom:* @dihedral:C_3w-As_3_d1 @atom:* @atom:C_3* @atom:As_3_d1 @atom:* @dihedral:C_3w-As_3_d2 @atom:* @atom:C_3* @atom:As_3_d2 @atom:* @dihedral:C_3w-As_3_d3 @atom:* @atom:C_3* @atom:As_3_d3 @atom:* @dihedral:C_3w-As_3_d4 @atom:* @atom:C_3* @atom:As_3_d4 @atom:* @dihedral:C_3w-Se_3_d1 @atom:* @atom:C_3* @atom:Se_3_d1 @atom:* @dihedral:C_3w-Se_3_d2 @atom:* @atom:C_3* @atom:Se_3_d2 @atom:* @dihedral:C_3w-Se_3_d3 @atom:* @atom:C_3* @atom:Se_3_d3 @atom:* @dihedral:C_3w-Se_3_d5 @atom:* @atom:C_3* @atom:Se_3_d5 @atom:* @dihedral:C_3w-In_3_d1 @atom:* @atom:C_3* @atom:In_3_d1 @atom:* @dihedral:C_3w-In_3_d2 @atom:* @atom:C_3* @atom:In_3_d2 @atom:* @dihedral:C_3w-Sn_3_d2 @atom:* @atom:C_3* @atom:Sn_3_d2 @atom:* @dihedral:C_3w-Sn_3_d3 @atom:* @atom:C_3* @atom:Sn_3_d3 @atom:* @dihedral:C_3w-Sb_3_d2 @atom:* @atom:C_3* @atom:Sb_3_d2 @atom:* @dihedral:C_3w-Sb_3_d3 @atom:* @atom:C_3* @atom:Sb_3_d3 @atom:* @dihedral:C_3w-Sb_3_d4 @atom:* @atom:C_3* @atom:Sb_3_d4 @atom:* @dihedral:C_3w-Te_3_d1 @atom:* @atom:C_3* @atom:Te_3_d1 @atom:* @dihedral:C_3w-Te_3_d2 @atom:* @atom:C_3* @atom:Te_3_d2 @atom:* @dihedral:C_3w-Te_3_d3 @atom:* @atom:C_3* @atom:Te_3_d3 @atom:* @dihedral:C_3w-Te_3_d5 @atom:* @atom:C_3* @atom:Te_3_d5 @atom:* @dihedral:C_3w-C_3w @atom:* @atom:C_3* @atom:C_3* @atom:* @dihedral:C_3w-N_3w @atom:* @atom:C_3* @atom:N_3* @atom:* @dihedral:C_3w-O_3w @atom:* @atom:C_3* @atom:O_3* @atom:* @dihedral:N_3w-B_3 @atom:* @atom:N_3* @atom:B_3 @atom:* @dihedral:N_3w-Al_3_d1 @atom:* @atom:N_3* @atom:Al_3_d1 @atom:* @dihedral:N_3w-Al_3_d2 @atom:* @atom:N_3* @atom:Al_3_d2 @atom:* @dihedral:N_3w-Si_3 @atom:* @atom:N_3* @atom:Si_3 @atom:* @dihedral:N_3w-P_3_d2 @atom:* @atom:N_3* @atom:P_3_d2 @atom:* @dihedral:N_3w-P_3_d3 @atom:* @atom:N_3* @atom:P_3_d3 @atom:* @dihedral:N_3w-P_3_d4 @atom:* @atom:N_3* @atom:P_3_d4 @atom:* @dihedral:N_3w-S_3 @atom:* @atom:N_3* @atom:S_3 @atom:* @dihedral:N_3w-Ga_3 @atom:* @atom:N_3* @atom:Ga_3 @atom:* @dihedral:N_3w-Ge_3_d1 @atom:* @atom:N_3* @atom:Ge_3_d1 @atom:* @dihedral:N_3w-Ge_3_d2 @atom:* @atom:N_3* @atom:Ge_3_d2 @atom:* @dihedral:N_3w-Ge_3_d3 @atom:* @atom:N_3* @atom:Ge_3_d3 @atom:* @dihedral:N_3w-As_3_d1 @atom:* @atom:N_3* @atom:As_3_d1 @atom:* @dihedral:N_3w-As_3_d2 @atom:* @atom:N_3* @atom:As_3_d2 @atom:* @dihedral:N_3w-As_3_d3 @atom:* @atom:N_3* @atom:As_3_d3 @atom:* @dihedral:N_3w-As_3_d4 @atom:* @atom:N_3* @atom:As_3_d4 @atom:* @dihedral:N_3w-Se_3_d1 @atom:* @atom:N_3* @atom:Se_3_d1 @atom:* @dihedral:N_3w-Se_3_d2 @atom:* @atom:N_3* @atom:Se_3_d2 @atom:* @dihedral:N_3w-Se_3_d3 @atom:* @atom:N_3* @atom:Se_3_d3 @atom:* @dihedral:N_3w-Se_3_d5 @atom:* @atom:N_3* @atom:Se_3_d5 @atom:* @dihedral:N_3w-In_3_d1 @atom:* @atom:N_3* @atom:In_3_d1 @atom:* @dihedral:N_3w-In_3_d2 @atom:* @atom:N_3* @atom:In_3_d2 @atom:* @dihedral:N_3w-Sn_3_d2 @atom:* @atom:N_3* @atom:Sn_3_d2 @atom:* @dihedral:N_3w-Sn_3_d3 @atom:* @atom:N_3* @atom:Sn_3_d3 @atom:* @dihedral:N_3w-Sb_3_d2 @atom:* @atom:N_3* @atom:Sb_3_d2 @atom:* @dihedral:N_3w-Sb_3_d3 @atom:* @atom:N_3* @atom:Sb_3_d3 @atom:* @dihedral:N_3w-Sb_3_d4 @atom:* @atom:N_3* @atom:Sb_3_d4 @atom:* @dihedral:N_3w-Te_3_d1 @atom:* @atom:N_3* @atom:Te_3_d1 @atom:* @dihedral:N_3w-Te_3_d2 @atom:* @atom:N_3* @atom:Te_3_d2 @atom:* @dihedral:N_3w-Te_3_d3 @atom:* @atom:N_3* @atom:Te_3_d3 @atom:* @dihedral:N_3w-Te_3_d5 @atom:* @atom:N_3* @atom:Te_3_d5 @atom:* @dihedral:N_3w-C_3w @atom:* @atom:N_3* @atom:C_3* @atom:* @dihedral:N_3w-N_3w @atom:* @atom:N_3* @atom:N_3* @atom:* @dihedral:N_3w-O_3w @atom:* @atom:N_3* @atom:O_3* @atom:* @dihedral:O_3w-B_3 @atom:* @atom:O_3* @atom:B_3 @atom:* @dihedral:O_3w-Al_3_d1 @atom:* @atom:O_3* @atom:Al_3_d1 @atom:* @dihedral:O_3w-Al_3_d2 @atom:* @atom:O_3* @atom:Al_3_d2 @atom:* @dihedral:O_3w-Si_3 @atom:* @atom:O_3* @atom:Si_3 @atom:* @dihedral:O_3w-P_3_d2 @atom:* @atom:O_3* @atom:P_3_d2 @atom:* @dihedral:O_3w-P_3_d3 @atom:* @atom:O_3* @atom:P_3_d3 @atom:* @dihedral:O_3w-P_3_d4 @atom:* @atom:O_3* @atom:P_3_d4 @atom:* @dihedral:O_3w-Ga_3 @atom:* @atom:O_3* @atom:Ga_3 @atom:* @dihedral:O_3w-Ge_3_d1 @atom:* @atom:O_3* @atom:Ge_3_d1 @atom:* @dihedral:O_3w-Ge_3_d2 @atom:* @atom:O_3* @atom:Ge_3_d2 @atom:* @dihedral:O_3w-Ge_3_d3 @atom:* @atom:O_3* @atom:Ge_3_d3 @atom:* @dihedral:O_3w-As_3_d1 @atom:* @atom:O_3* @atom:As_3_d1 @atom:* @dihedral:O_3w-As_3_d2 @atom:* @atom:O_3* @atom:As_3_d2 @atom:* @dihedral:O_3w-As_3_d3 @atom:* @atom:O_3* @atom:As_3_d3 @atom:* @dihedral:O_3w-As_3_d4 @atom:* @atom:O_3* @atom:As_3_d4 @atom:* @dihedral:O_3w-In_3_d1 @atom:* @atom:O_3* @atom:In_3_d1 @atom:* @dihedral:O_3w-In_3_d2 @atom:* @atom:O_3* @atom:In_3_d2 @atom:* @dihedral:O_3w-Sn_3_d2 @atom:* @atom:O_3* @atom:Sn_3_d2 @atom:* @dihedral:O_3w-Sn_3_d3 @atom:* @atom:O_3* @atom:Sn_3_d3 @atom:* @dihedral:O_3w-Sb_3_d2 @atom:* @atom:O_3* @atom:Sb_3_d2 @atom:* @dihedral:O_3w-Sb_3_d3 @atom:* @atom:O_3* @atom:Sb_3_d3 @atom:* @dihedral:O_3w-Sb_3_d4 @atom:* @atom:O_3* @atom:Sb_3_d4 @atom:* @dihedral:O_3w-C_3w @atom:* @atom:O_3* @atom:C_3* @atom:* @dihedral:O_3w-N_3w @atom:* @atom:O_3* @atom:N_3* @atom:* @dihedral:N_R_d1w-B_3 @atom:* @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:N_R_d1w-Al_3_d1 @atom:* @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:N_R_d1w-Al_3_d2 @atom:* @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:N_R_d1w-Si_3 @atom:* @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:N_R_d1w-P_3_d2 @atom:* @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:N_R_d1w-P_3_d3 @atom:* @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:N_R_d1w-P_3_d4 @atom:* @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:N_R_d1w-Ga_3 @atom:* @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:N_R_d1w-Ge_3_d1 @atom:* @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:N_R_d1w-Ge_3_d2 @atom:* @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:N_R_d1w-Ge_3_d3 @atom:* @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:N_R_d1w-As_3_d1 @atom:* @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:N_R_d1w-As_3_d2 @atom:* @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:N_R_d1w-As_3_d3 @atom:* @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:N_R_d1w-As_3_d4 @atom:* @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:N_R_d1w-Se_3_d1 @atom:* @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:N_R_d1w-Se_3_d2 @atom:* @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:N_R_d1w-Se_3_d3 @atom:* @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:N_R_d1w-Se_3_d5 @atom:* @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:N_R_d1w-In_3_d1 @atom:* @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:N_R_d1w-In_3_d2 @atom:* @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:N_R_d1w-Sn_3_d2 @atom:* @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:N_R_d1w-Sn_3_d3 @atom:* @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:N_R_d1w-Sb_3_d2 @atom:* @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:N_R_d1w-Sb_3_d3 @atom:* @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:N_R_d1w-Sb_3_d4 @atom:* @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:N_R_d1w-Te_3_d1 @atom:* @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:N_R_d1w-Te_3_d2 @atom:* @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:N_R_d1w-Te_3_d3 @atom:* @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:N_R_d1w-Te_3_d5 @atom:* @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:N_R_d1w-C_3w @atom:* @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:N_R_d1w-N_3w @atom:* @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:O_Rw-B_3 @atom:* @atom:O_R* @atom:B_3 @atom:* @dihedral:O_Rw-Al_3_d1 @atom:* @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:O_Rw-Al_3_d2 @atom:* @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:O_Rw-Si_3 @atom:* @atom:O_R* @atom:Si_3 @atom:* @dihedral:O_Rw-P_3_d2 @atom:* @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:O_Rw-P_3_d3 @atom:* @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:O_Rw-P_3_d4 @atom:* @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:O_Rw-Ga_3 @atom:* @atom:O_R* @atom:Ga_3 @atom:* @dihedral:O_Rw-Ge_3_d1 @atom:* @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:O_Rw-Ge_3_d2 @atom:* @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:O_Rw-Ge_3_d3 @atom:* @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:O_Rw-As_3_d1 @atom:* @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:O_Rw-As_3_d2 @atom:* @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:O_Rw-As_3_d3 @atom:* @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:O_Rw-As_3_d4 @atom:* @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:O_Rw-Se_3_d1 @atom:* @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:O_Rw-Se_3_d2 @atom:* @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:O_Rw-Se_3_d3 @atom:* @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:O_Rw-Se_3_d5 @atom:* @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:O_Rw-In_3_d1 @atom:* @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:O_Rw-In_3_d2 @atom:* @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:O_Rw-Sn_3_d2 @atom:* @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:O_Rw-Sn_3_d3 @atom:* @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:O_Rw-Sb_3_d2 @atom:* @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:O_Rw-Sb_3_d3 @atom:* @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:O_Rw-Sb_3_d4 @atom:* @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:O_Rw-Te_3_d1 @atom:* @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:O_Rw-Te_3_d2 @atom:* @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:O_Rw-Te_3_d3 @atom:* @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:O_Rw-Te_3_d5 @atom:* @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:O_Rw-C_3w @atom:* @atom:O_R* @atom:C_3* @atom:* @dihedral:O_Rw-N_3w @atom:* @atom:O_R* @atom:N_3* @atom:* @dihedral:C_2w-B_3 @atom:* @atom:C_2* @atom:B_3 @atom:* @dihedral:C_2w-Al_3_d1 @atom:* @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:C_2w-Al_3_d2 @atom:* @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:C_2w-Si_3 @atom:* @atom:C_2* @atom:Si_3 @atom:* @dihedral:C_2w-P_3_d2 @atom:* @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:C_2w-P_3_d3 @atom:* @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:C_2w-P_3_d4 @atom:* @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:C_2w-Ga_3 @atom:* @atom:C_2* @atom:Ga_3 @atom:* @dihedral:C_2w-Ge_3_d1 @atom:* @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:C_2w-Ge_3_d2 @atom:* @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:C_2w-Ge_3_d3 @atom:* @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:C_2w-As_3_d1 @atom:* @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:C_2w-As_3_d2 @atom:* @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:C_2w-As_3_d3 @atom:* @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:C_2w-As_3_d4 @atom:* @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:C_2w-Se_3_d1 @atom:* @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:C_2w-Se_3_d2 @atom:* @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:C_2w-Se_3_d3 @atom:* @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:C_2w-Se_3_d5 @atom:* @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:C_2w-In_3_d1 @atom:* @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:C_2w-In_3_d2 @atom:* @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:C_2w-Sn_3_d2 @atom:* @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:C_2w-Sn_3_d3 @atom:* @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:C_2w-Sb_3_d2 @atom:* @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:C_2w-Sb_3_d3 @atom:* @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:C_2w-Sb_3_d4 @atom:* @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:C_2w-Te_3_d1 @atom:* @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:C_2w-Te_3_d2 @atom:* @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:C_2w-Te_3_d3 @atom:* @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:C_2w-Te_3_d5 @atom:* @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:C_2w-C_3w @atom:* @atom:C_2* @atom:C_3* @atom:* @dihedral:C_2w-N_3w @atom:* @atom:C_2* @atom:N_3* @atom:* @dihedral:C_Rw-B_3 @atom:* @atom:C_R* @atom:B_3 @atom:* @dihedral:C_Rw-Al_3_d1 @atom:* @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:C_Rw-Al_3_d2 @atom:* @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:C_Rw-Si_3 @atom:* @atom:C_R* @atom:Si_3 @atom:* @dihedral:C_Rw-P_3_d2 @atom:* @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:C_Rw-P_3_d3 @atom:* @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:C_Rw-P_3_d4 @atom:* @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:C_Rw-Ga_3 @atom:* @atom:C_R* @atom:Ga_3 @atom:* @dihedral:C_Rw-Ge_3_d1 @atom:* @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:C_Rw-Ge_3_d2 @atom:* @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:C_Rw-Ge_3_d3 @atom:* @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:C_Rw-As_3_d1 @atom:* @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:C_Rw-As_3_d2 @atom:* @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:C_Rw-As_3_d3 @atom:* @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:C_Rw-As_3_d4 @atom:* @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:C_Rw-Se_3_d1 @atom:* @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:C_Rw-Se_3_d2 @atom:* @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:C_Rw-Se_3_d3 @atom:* @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:C_Rw-Se_3_d5 @atom:* @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:C_Rw-In_3_d1 @atom:* @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:C_Rw-In_3_d2 @atom:* @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:C_Rw-Sn_3_d2 @atom:* @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:C_Rw-Sn_3_d3 @atom:* @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:C_Rw-Sb_3_d2 @atom:* @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:C_Rw-Sb_3_d3 @atom:* @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:C_Rw-Sb_3_d4 @atom:* @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:C_Rw-Te_3_d1 @atom:* @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:C_Rw-Te_3_d2 @atom:* @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:C_Rw-Te_3_d3 @atom:* @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:C_Rw-Te_3_d5 @atom:* @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:C_Rw-C_3w @atom:* @atom:C_R* @atom:C_3* @atom:* @dihedral:C_Rw-N_3w @atom:* @atom:C_R* @atom:N_3* @atom:* @dihedral:B_2w_d1-B_3 @atom:* @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:B_2w_d1-Al_3_d1 @atom:* @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:B_2w_d1-Al_3_d2 @atom:* @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:B_2w_d1-Si_3 @atom:* @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:B_2w_d1-P_3_d2 @atom:* @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:B_2w_d1-P_3_d3 @atom:* @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:B_2w_d1-P_3_d4 @atom:* @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:B_2w_d1-Ga_3 @atom:* @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:B_2w_d1-Ge_3_d1 @atom:* @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:B_2w_d1-Ge_3_d2 @atom:* @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:B_2w_d1-Ge_3_d3 @atom:* @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:B_2w_d1-As_3_d1 @atom:* @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:B_2w_d1-As_3_d2 @atom:* @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:B_2w_d1-As_3_d3 @atom:* @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:B_2w_d1-As_3_d4 @atom:* @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:B_2w_d1-Se_3_d1 @atom:* @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:B_2w_d1-Se_3_d2 @atom:* @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:B_2w_d1-Se_3_d3 @atom:* @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:B_2w_d1-Se_3_d5 @atom:* @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:B_2w_d1-In_3_d1 @atom:* @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:B_2w_d1-In_3_d2 @atom:* @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:B_2w_d1-Sn_3_d2 @atom:* @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:B_2w_d1-Sn_3_d3 @atom:* @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:B_2w_d1-Sb_3_d2 @atom:* @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:B_2w_d1-Sb_3_d3 @atom:* @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:B_2w_d1-Sb_3_d4 @atom:* @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:B_2w_d1-Te_3_d1 @atom:* @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:B_2w_d1-Te_3_d2 @atom:* @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:B_2w_d1-Te_3_d3 @atom:* @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:B_2w_d1-Te_3_d5 @atom:* @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:B_2w_d1-C_3w @atom:* @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:B_2w_d1-N_3w @atom:* @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:B_2w_d2-B_3 @atom:* @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:B_2w_d2-Al_3_d1 @atom:* @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:B_2w_d2-Al_3_d2 @atom:* @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:B_2w_d2-Si_3 @atom:* @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:B_2w_d2-P_3_d2 @atom:* @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:B_2w_d2-P_3_d3 @atom:* @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:B_2w_d2-P_3_d4 @atom:* @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:B_2w_d2-Ga_3 @atom:* @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:B_2w_d2-Ge_3_d1 @atom:* @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:B_2w_d2-Ge_3_d2 @atom:* @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:B_2w_d2-Ge_3_d3 @atom:* @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:B_2w_d2-As_3_d1 @atom:* @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:B_2w_d2-As_3_d2 @atom:* @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:B_2w_d2-As_3_d3 @atom:* @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:B_2w_d2-As_3_d4 @atom:* @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:B_2w_d2-Se_3_d1 @atom:* @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:B_2w_d2-Se_3_d2 @atom:* @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:B_2w_d2-Se_3_d3 @atom:* @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:B_2w_d2-Se_3_d5 @atom:* @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:B_2w_d2-In_3_d1 @atom:* @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:B_2w_d2-In_3_d2 @atom:* @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:B_2w_d2-Sn_3_d2 @atom:* @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:B_2w_d2-Sn_3_d3 @atom:* @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:B_2w_d2-Sb_3_d2 @atom:* @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:B_2w_d2-Sb_3_d3 @atom:* @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:B_2w_d2-Sb_3_d4 @atom:* @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:B_2w_d2-Te_3_d1 @atom:* @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:B_2w_d2-Te_3_d2 @atom:* @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:B_2w_d2-Te_3_d3 @atom:* @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:B_2w_d2-Te_3_d5 @atom:* @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:B_2w_d2-C_3w @atom:* @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:B_2w_d2-N_3w @atom:* @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:N_Rw_d2w-B_3 @atom:* @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:N_Rw_d2w-Al_3_d1 @atom:* @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:N_Rw_d2w-Al_3_d2 @atom:* @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:N_Rw_d2w-Si_3 @atom:* @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:N_Rw_d2w-P_3_d2 @atom:* @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:N_Rw_d2w-P_3_d3 @atom:* @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:N_Rw_d2w-P_3_d4 @atom:* @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:N_Rw_d2w-Ga_3 @atom:* @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:N_Rw_d2w-Ge_3_d1 @atom:* @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:N_Rw_d2w-Ge_3_d2 @atom:* @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:N_Rw_d2w-Ge_3_d3 @atom:* @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:N_Rw_d2w-As_3_d1 @atom:* @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:N_Rw_d2w-As_3_d2 @atom:* @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:N_Rw_d2w-As_3_d3 @atom:* @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:N_Rw_d2w-As_3_d4 @atom:* @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:N_Rw_d2w-Se_3_d1 @atom:* @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:N_Rw_d2w-Se_3_d2 @atom:* @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:N_Rw_d2w-Se_3_d3 @atom:* @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:N_Rw_d2w-Se_3_d5 @atom:* @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:N_Rw_d2w-In_3_d1 @atom:* @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:N_Rw_d2w-In_3_d2 @atom:* @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:N_Rw_d2w-Sn_3_d2 @atom:* @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:N_Rw_d2w-Sn_3_d3 @atom:* @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:N_Rw_d2w-Sb_3_d2 @atom:* @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:N_Rw_d2w-Sb_3_d3 @atom:* @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:N_Rw_d2w-Sb_3_d4 @atom:* @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:N_Rw_d2w-Te_3_d1 @atom:* @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:N_Rw_d2w-Te_3_d2 @atom:* @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:N_Rw_d2w-Te_3_d3 @atom:* @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:N_Rw_d2w-Te_3_d5 @atom:* @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:N_Rw_d2w-C_3w @atom:* @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:N_Rw_d2w-N_3w @atom:* @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:N_2w_d1w-B_3 @atom:* @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:N_2w_d1w-Al_3_d1 @atom:* @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:N_2w_d1w-Al_3_d2 @atom:* @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:N_2w_d1w-Si_3 @atom:* @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:N_2w_d1w-P_3_d2 @atom:* @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:N_2w_d1w-P_3_d3 @atom:* @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:N_2w_d1w-P_3_d4 @atom:* @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:N_2w_d1w-Ga_3 @atom:* @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:N_2w_d1w-Ge_3_d1 @atom:* @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:N_2w_d1w-Ge_3_d2 @atom:* @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:N_2w_d1w-Ge_3_d3 @atom:* @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:N_2w_d1w-As_3_d1 @atom:* @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:N_2w_d1w-As_3_d2 @atom:* @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:N_2w_d1w-As_3_d3 @atom:* @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:N_2w_d1w-As_3_d4 @atom:* @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:N_2w_d1w-Se_3_d1 @atom:* @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:N_2w_d1w-Se_3_d2 @atom:* @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:N_2w_d1w-Se_3_d3 @atom:* @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:N_2w_d1w-Se_3_d5 @atom:* @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:N_2w_d1w-In_3_d1 @atom:* @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:N_2w_d1w-In_3_d2 @atom:* @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:N_2w_d1w-Sn_3_d2 @atom:* @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:N_2w_d1w-Sn_3_d3 @atom:* @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:N_2w_d1w-Sb_3_d2 @atom:* @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:N_2w_d1w-Sb_3_d3 @atom:* @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:N_2w_d1w-Sb_3_d4 @atom:* @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:N_2w_d1w-Te_3_d1 @atom:* @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:N_2w_d1w-Te_3_d2 @atom:* @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:N_2w_d1w-Te_3_d3 @atom:* @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:N_2w_d1w-Te_3_d5 @atom:* @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:N_2w_d1w-C_3w @atom:* @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:N_2w_d1w-N_3w @atom:* @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:N_2w_d2w-B_3 @atom:* @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:N_2w_d2w-Al_3_d1 @atom:* @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:N_2w_d2w-Al_3_d2 @atom:* @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:N_2w_d2w-Si_3 @atom:* @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:N_2w_d2w-P_3_d2 @atom:* @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:N_2w_d2w-P_3_d3 @atom:* @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:N_2w_d2w-P_3_d4 @atom:* @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:N_2w_d2w-Ga_3 @atom:* @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:N_2w_d2w-Ge_3_d1 @atom:* @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:N_2w_d2w-Ge_3_d2 @atom:* @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:N_2w_d2w-Ge_3_d3 @atom:* @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:N_2w_d2w-As_3_d1 @atom:* @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:N_2w_d2w-As_3_d2 @atom:* @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:N_2w_d2w-As_3_d3 @atom:* @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:N_2w_d2w-As_3_d4 @atom:* @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:N_2w_d2w-Se_3_d1 @atom:* @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:N_2w_d2w-Se_3_d2 @atom:* @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:N_2w_d2w-Se_3_d3 @atom:* @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:N_2w_d2w-Se_3_d5 @atom:* @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:N_2w_d2w-In_3_d1 @atom:* @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:N_2w_d2w-In_3_d2 @atom:* @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:N_2w_d2w-Sn_3_d2 @atom:* @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:N_2w_d2w-Sn_3_d3 @atom:* @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:N_2w_d2w-Sb_3_d2 @atom:* @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:N_2w_d2w-Sb_3_d3 @atom:* @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:N_2w_d2w-Sb_3_d4 @atom:* @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:N_2w_d2w-Te_3_d1 @atom:* @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:N_2w_d2w-Te_3_d2 @atom:* @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:N_2w_d2w-Te_3_d3 @atom:* @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:N_2w_d2w-Te_3_d5 @atom:* @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:N_2w_d2w-C_3w @atom:* @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:N_2w_d2w-N_3w @atom:* @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:O_2w-B_3 @atom:* @atom:O_2* @atom:B_3 @atom:* @dihedral:O_2w-Al_3_d1 @atom:* @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:O_2w-Al_3_d2 @atom:* @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:O_2w-Si_3 @atom:* @atom:O_2* @atom:Si_3 @atom:* @dihedral:O_2w-P_3_d2 @atom:* @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:O_2w-P_3_d3 @atom:* @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:O_2w-P_3_d4 @atom:* @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:O_2w-Ga_3 @atom:* @atom:O_2* @atom:Ga_3 @atom:* @dihedral:O_2w-Ge_3_d1 @atom:* @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:O_2w-Ge_3_d2 @atom:* @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:O_2w-Ge_3_d3 @atom:* @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:O_2w-As_3_d1 @atom:* @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:O_2w-As_3_d2 @atom:* @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:O_2w-As_3_d3 @atom:* @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:O_2w-As_3_d4 @atom:* @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:O_2w-Se_3_d1 @atom:* @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:O_2w-Se_3_d2 @atom:* @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:O_2w-Se_3_d3 @atom:* @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:O_2w-Se_3_d5 @atom:* @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:O_2w-In_3_d1 @atom:* @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:O_2w-In_3_d2 @atom:* @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:O_2w-Sn_3_d2 @atom:* @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:O_2w-Sn_3_d3 @atom:* @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:O_2w-Sb_3_d2 @atom:* @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:O_2w-Sb_3_d3 @atom:* @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:O_2w-Sb_3_d4 @atom:* @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:O_2w-Te_3_d1 @atom:* @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:O_2w-Te_3_d2 @atom:* @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:O_2w-Te_3_d3 @atom:* @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:O_2w-Te_3_d5 @atom:* @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:O_2w-C_3w @atom:* @atom:O_2* @atom:C_3* @atom:* @dihedral:O_2w-N_3w @atom:* @atom:O_2* @atom:N_3* @atom:* @dihedral:C_2-C_2 @atom:* @atom:C_2 @atom:C_2 @atom:* @dihedral:C_2-O_2 @atom:* @atom:C_2 @atom:O_2 @atom:* @dihedral:C_2-O_2_ha @atom:* @atom:C_2 @atom:O_2_ha @atom:* @dihedral:C_2-B_2_d1 @atom:* @atom:C_2 @atom:B_2_d1 @atom:* @dihedral:C_2-B_2_d2 @atom:* @atom:C_2 @atom:B_2_d2 @atom:* @dihedral:C_2-N_2_d1w @atom:* @atom:C_2 @atom:N_2_d1* @atom:* @dihedral:C_2-N_2_d2w @atom:* @atom:C_2 @atom:N_2_d2* @atom:* @dihedral:C_2_b1-C_2 @atom:* @atom:C_2_b1 @atom:C_2 @atom:* @dihedral:C_2_b1-O_2 @atom:* @atom:C_2_b1 @atom:O_2 @atom:* @dihedral:C_2_b1-O_2_ha @atom:* @atom:C_2_b1 @atom:O_2_ha @atom:* @dihedral:C_2_b1-B_2_d1 @atom:* @atom:C_2_b1 @atom:B_2_d1 @atom:* @dihedral:C_2_b1-B_2_d2 @atom:* @atom:C_2_b1 @atom:B_2_d2 @atom:* @dihedral:C_2_b1-N_2_d1w @atom:* @atom:C_2_b1 @atom:N_2_d1* @atom:* @dihedral:C_2_b1-N_2_d2w @atom:* @atom:C_2_b1 @atom:N_2_d2* @atom:* @dihedral:C_2_b2-C_2_b2 @atom:* @atom:C_2_b2 @atom:C_2_b2 @atom:* @dihedral:C_2_b2-B_2_b2_d1 @atom:* @atom:C_2_b2 @atom:B_2_b2_d1 @atom:* @dihedral:C_2_b2-B_2_b2_d2 @atom:* @atom:C_2_b2 @atom:B_2_b2_d2 @atom:* @dihedral:C_2_b2-N_2_b2_d1w @atom:* @atom:C_2_b2 @atom:N_2_b2_d1* @atom:* @dihedral:C_2_b2-N_2_b2_d2w @atom:* @atom:C_2_b2 @atom:N_2_b2_d2* @atom:* @dihedral:C_2_b2-O_2_b2w @atom:* @atom:C_2_b2 @atom:O_2_b2* @atom:* @dihedral:O_2-C_2 @atom:* @atom:O_2 @atom:C_2 @atom:* @dihedral:O_2-O_2 @atom:* @atom:O_2 @atom:O_2 @atom:* @dihedral:O_2-O_2_ha @atom:* @atom:O_2 @atom:O_2_ha @atom:* @dihedral:O_2-B_2_d1 @atom:* @atom:O_2 @atom:B_2_d1 @atom:* @dihedral:O_2-B_2_d2 @atom:* @atom:O_2 @atom:B_2_d2 @atom:* @dihedral:O_2-N_2_d1w @atom:* @atom:O_2 @atom:N_2_d1* @atom:* @dihedral:O_2-N_2_d2w @atom:* @atom:O_2 @atom:N_2_d2* @atom:* @dihedral:O_2_ha-C_2 @atom:* @atom:O_2_ha @atom:C_2 @atom:* @dihedral:O_2_ha-O_2 @atom:* @atom:O_2_ha @atom:O_2 @atom:* @dihedral:O_2_ha-O_2_ha @atom:* @atom:O_2_ha @atom:O_2_ha @atom:* @dihedral:O_2_ha-B_2_d1 @atom:* @atom:O_2_ha @atom:B_2_d1 @atom:* @dihedral:O_2_ha-B_2_d2 @atom:* @atom:O_2_ha @atom:B_2_d2 @atom:* @dihedral:O_2_ha-N_2_d1w @atom:* @atom:O_2_ha @atom:N_2_d1* @atom:* @dihedral:O_2_ha-N_2_d2w @atom:* @atom:O_2_ha @atom:N_2_d2* @atom:* @dihedral:B_2_d1-C_2 @atom:* @atom:B_2_d1 @atom:C_2 @atom:* @dihedral:B_2_d1-O_2 @atom:* @atom:B_2_d1 @atom:O_2 @atom:* @dihedral:B_2_d1-O_2_ha @atom:* @atom:B_2_d1 @atom:O_2_ha @atom:* @dihedral:B_2_d1-B_2_d1 @atom:* @atom:B_2_d1 @atom:B_2_d1 @atom:* @dihedral:B_2_d1-B_2_d2 @atom:* @atom:B_2_d1 @atom:B_2_d2 @atom:* @dihedral:B_2_d1-N_2_d1w @atom:* @atom:B_2_d1 @atom:N_2_d1* @atom:* @dihedral:B_2_d1-N_2_d2w @atom:* @atom:B_2_d1 @atom:N_2_d2* @atom:* @dihedral:B_2_d2-C_2 @atom:* @atom:B_2_d2 @atom:C_2 @atom:* @dihedral:B_2_d2-O_2 @atom:* @atom:B_2_d2 @atom:O_2 @atom:* @dihedral:B_2_d2-O_2_ha @atom:* @atom:B_2_d2 @atom:O_2_ha @atom:* @dihedral:B_2_d2-B_2_d1 @atom:* @atom:B_2_d2 @atom:B_2_d1 @atom:* @dihedral:B_2_d2-B_2_d2 @atom:* @atom:B_2_d2 @atom:B_2_d2 @atom:* @dihedral:B_2_d2-N_2_d1w @atom:* @atom:B_2_d2 @atom:N_2_d1* @atom:* @dihedral:B_2_d2-N_2_d2w @atom:* @atom:B_2_d2 @atom:N_2_d2* @atom:* @dihedral:B_2_b1_d1-C_2 @atom:* @atom:B_2_b1_d1 @atom:C_2 @atom:* @dihedral:B_2_b1_d1-O_2 @atom:* @atom:B_2_b1_d1 @atom:O_2 @atom:* @dihedral:B_2_b1_d1-O_2_ha @atom:* @atom:B_2_b1_d1 @atom:O_2_ha @atom:* @dihedral:B_2_b1_d1-B_2_d1 @atom:* @atom:B_2_b1_d1 @atom:B_2_d1 @atom:* @dihedral:B_2_b1_d1-B_2_d2 @atom:* @atom:B_2_b1_d1 @atom:B_2_d2 @atom:* @dihedral:B_2_b1_d1-N_2_d1w @atom:* @atom:B_2_b1_d1 @atom:N_2_d1* @atom:* @dihedral:B_2_b1_d1-N_2_d2w @atom:* @atom:B_2_b1_d1 @atom:N_2_d2* @atom:* @dihedral:B_2_b1_d2-C_2 @atom:* @atom:B_2_b1_d2 @atom:C_2 @atom:* @dihedral:B_2_b1_d2-O_2 @atom:* @atom:B_2_b1_d2 @atom:O_2 @atom:* @dihedral:B_2_b1_d2-O_2_ha @atom:* @atom:B_2_b1_d2 @atom:O_2_ha @atom:* @dihedral:B_2_b1_d2-B_2_d1 @atom:* @atom:B_2_b1_d2 @atom:B_2_d1 @atom:* @dihedral:B_2_b1_d2-B_2_d2 @atom:* @atom:B_2_b1_d2 @atom:B_2_d2 @atom:* @dihedral:B_2_b1_d2-N_2_d1w @atom:* @atom:B_2_b1_d2 @atom:N_2_d1* @atom:* @dihedral:B_2_b1_d2-N_2_d2w @atom:* @atom:B_2_b1_d2 @atom:N_2_d2* @atom:* @dihedral:B_2_b2_d1-C_2_b2 @atom:* @atom:B_2_b2_d1 @atom:C_2_b2 @atom:* @dihedral:B_2_b2_d1-B_2_b2_d1 @atom:* @atom:B_2_b2_d1 @atom:B_2_b2_d1 @atom:* @dihedral:B_2_b2_d1-B_2_b2_d2 @atom:* @atom:B_2_b2_d1 @atom:B_2_b2_d2 @atom:* @dihedral:B_2_b2_d1-N_2_b2_d1w @atom:* @atom:B_2_b2_d1 @atom:N_2_b2_d1* @atom:* @dihedral:B_2_b2_d1-N_2_b2_d2w @atom:* @atom:B_2_b2_d1 @atom:N_2_b2_d2* @atom:* @dihedral:B_2_b2_d1-O_2_b2w @atom:* @atom:B_2_b2_d1 @atom:O_2_b2* @atom:* @dihedral:B_2_b2_d2-C_2_b2 @atom:* @atom:B_2_b2_d2 @atom:C_2_b2 @atom:* @dihedral:B_2_b2_d2-B_2_b2_d1 @atom:* @atom:B_2_b2_d2 @atom:B_2_b2_d1 @atom:* @dihedral:B_2_b2_d2-B_2_b2_d2 @atom:* @atom:B_2_b2_d2 @atom:B_2_b2_d2 @atom:* @dihedral:B_2_b2_d2-N_2_b2_d1w @atom:* @atom:B_2_b2_d2 @atom:N_2_b2_d1* @atom:* @dihedral:B_2_b2_d2-N_2_b2_d2w @atom:* @atom:B_2_b2_d2 @atom:N_2_b2_d2* @atom:* @dihedral:B_2_b2_d2-O_2_b2w @atom:* @atom:B_2_b2_d2 @atom:O_2_b2* @atom:* @dihedral:N_2_d1w-C_2 @atom:* @atom:N_2_d1* @atom:C_2 @atom:* @dihedral:N_2_d1w-O_2 @atom:* @atom:N_2_d1* @atom:O_2 @atom:* @dihedral:N_2_d1w-O_2_ha @atom:* @atom:N_2_d1* @atom:O_2_ha @atom:* @dihedral:N_2_d1w-B_2_d1 @atom:* @atom:N_2_d1* @atom:B_2_d1 @atom:* @dihedral:N_2_d1w-B_2_d2 @atom:* @atom:N_2_d1* @atom:B_2_d2 @atom:* @dihedral:N_2_d1w-N_2_d1w @atom:* @atom:N_2_d1* @atom:N_2_d1* @atom:* @dihedral:N_2_d1w-N_2_d2w @atom:* @atom:N_2_d1* @atom:N_2_d2* @atom:* @dihedral:N_2_b1_d1w-C_2 @atom:* @atom:N_2_b1_d1* @atom:C_2 @atom:* @dihedral:N_2_b1_d1w-O_2 @atom:* @atom:N_2_b1_d1* @atom:O_2 @atom:* @dihedral:N_2_b1_d1w-O_2_ha @atom:* @atom:N_2_b1_d1* @atom:O_2_ha @atom:* @dihedral:N_2_b1_d1w-B_2_d1 @atom:* @atom:N_2_b1_d1* @atom:B_2_d1 @atom:* @dihedral:N_2_b1_d1w-B_2_d2 @atom:* @atom:N_2_b1_d1* @atom:B_2_d2 @atom:* @dihedral:N_2_b1_d1w-N_2_d1w @atom:* @atom:N_2_b1_d1* @atom:N_2_d1* @atom:* @dihedral:N_2_b1_d1w-N_2_d2w @atom:* @atom:N_2_b1_d1* @atom:N_2_d2* @atom:* @dihedral:N_2_b2_d1w-C_2_b2 @atom:* @atom:N_2_b2_d1* @atom:C_2_b2 @atom:* @dihedral:N_2_b2_d1w-B_2_b2_d1 @atom:* @atom:N_2_b2_d1* @atom:B_2_b2_d1 @atom:* @dihedral:N_2_b2_d1w-B_2_b2_d2 @atom:* @atom:N_2_b2_d1* @atom:B_2_b2_d2 @atom:* @dihedral:N_2_b2_d1w-N_2_b2_d1w @atom:* @atom:N_2_b2_d1* @atom:N_2_b2_d1* @atom:* @dihedral:N_2_b2_d1w-N_2_b2_d2w @atom:* @atom:N_2_b2_d1* @atom:N_2_b2_d2* @atom:* @dihedral:N_2_b2_d1w-O_2_b2w @atom:* @atom:N_2_b2_d1* @atom:O_2_b2* @atom:* @dihedral:N_2_d2w-C_2 @atom:* @atom:N_2_d2* @atom:C_2 @atom:* @dihedral:N_2_d2w-O_2 @atom:* @atom:N_2_d2* @atom:O_2 @atom:* @dihedral:N_2_d2w-O_2_ha @atom:* @atom:N_2_d2* @atom:O_2_ha @atom:* @dihedral:N_2_d2w-B_2_d1 @atom:* @atom:N_2_d2* @atom:B_2_d1 @atom:* @dihedral:N_2_d2w-B_2_d2 @atom:* @atom:N_2_d2* @atom:B_2_d2 @atom:* @dihedral:N_2_d2w-N_2_d1w @atom:* @atom:N_2_d2* @atom:N_2_d1* @atom:* @dihedral:N_2_d2w-N_2_d2w @atom:* @atom:N_2_d2* @atom:N_2_d2* @atom:* @dihedral:N_2_b1_d2w-C_2 @atom:* @atom:N_2_b1_d2* @atom:C_2 @atom:* @dihedral:N_2_b1_d2w-O_2 @atom:* @atom:N_2_b1_d2* @atom:O_2 @atom:* @dihedral:N_2_b1_d2w-O_2_ha @atom:* @atom:N_2_b1_d2* @atom:O_2_ha @atom:* @dihedral:N_2_b1_d2w-B_2_d1 @atom:* @atom:N_2_b1_d2* @atom:B_2_d1 @atom:* @dihedral:N_2_b1_d2w-B_2_d2 @atom:* @atom:N_2_b1_d2* @atom:B_2_d2 @atom:* @dihedral:N_2_b1_d2w-N_2_d1w @atom:* @atom:N_2_b1_d2* @atom:N_2_d1* @atom:* @dihedral:N_2_b1_d2w-N_2_d2w @atom:* @atom:N_2_b1_d2* @atom:N_2_d2* @atom:* @dihedral:N_2_b2_d2w-C_2_b2 @atom:* @atom:N_2_b2_d2* @atom:C_2_b2 @atom:* @dihedral:N_2_b2_d2w-B_2_b2_d1 @atom:* @atom:N_2_b2_d2* @atom:B_2_b2_d1 @atom:* @dihedral:N_2_b2_d2w-B_2_b2_d2 @atom:* @atom:N_2_b2_d2* @atom:B_2_b2_d2 @atom:* @dihedral:N_2_b2_d2w-N_2_b2_d1w @atom:* @atom:N_2_b2_d2* @atom:N_2_b2_d1* @atom:* @dihedral:N_2_b2_d2w-N_2_b2_d2w @atom:* @atom:N_2_b2_d2* @atom:N_2_b2_d2* @atom:* @dihedral:N_2_b2_d2w-O_2_b2w @atom:* @atom:N_2_b2_d2* @atom:O_2_b2* @atom:* @dihedral:O_2_b1w-C_2 @atom:* @atom:O_2_b1* @atom:C_2 @atom:* @dihedral:O_2_b1w-O_2 @atom:* @atom:O_2_b1* @atom:O_2 @atom:* @dihedral:O_2_b1w-O_2_ha @atom:* @atom:O_2_b1* @atom:O_2_ha @atom:* @dihedral:O_2_b1w-B_2_d1 @atom:* @atom:O_2_b1* @atom:B_2_d1 @atom:* @dihedral:O_2_b1w-B_2_d2 @atom:* @atom:O_2_b1* @atom:B_2_d2 @atom:* @dihedral:O_2_b1w-N_2_d1w @atom:* @atom:O_2_b1* @atom:N_2_d1* @atom:* @dihedral:O_2_b1w-N_2_d2w @atom:* @atom:O_2_b1* @atom:N_2_d2* @atom:* @dihedral:O_2_b2w-C_2_b2 @atom:* @atom:O_2_b2* @atom:C_2_b2 @atom:* @dihedral:O_2_b2w-B_2_b2_d1 @atom:* @atom:O_2_b2* @atom:B_2_b2_d1 @atom:* @dihedral:O_2_b2w-B_2_b2_d2 @atom:* @atom:O_2_b2* @atom:B_2_b2_d2 @atom:* @dihedral:O_2_b2w-N_2_b2_d1w @atom:* @atom:O_2_b2* @atom:N_2_b2_d1* @atom:* @dihedral:O_2_b2w-N_2_b2_d2w @atom:* @atom:O_2_b2* @atom:N_2_b2_d2* @atom:* @dihedral:O_2_b2w-O_2_b2w @atom:* @atom:O_2_b2* @atom:O_2_b2* @atom:* @dihedral:C_Rw-C_Rw @atom:* @atom:C_R* @atom:C_R* @atom:* @dihedral:C_Rw-N_R_d1w @atom:* @atom:C_R* @atom:N_R_d1* @atom:* @dihedral:C_Rw-N_R_d2w @atom:* @atom:C_R* @atom:N_R_d2* @atom:* @dihedral:C_Rw-O_Rw @atom:* @atom:C_R* @atom:O_R* @atom:* @dihedral:C_Rw_b1-C_Rw @atom:* @atom:C_R*_b1 @atom:C_R* @atom:* @dihedral:C_Rw_b1-N_R_d1w @atom:* @atom:C_R*_b1 @atom:N_R_d1* @atom:* @dihedral:C_Rw_b1-N_R_d2w @atom:* @atom:C_R*_b1 @atom:N_R_d2* @atom:* @dihedral:C_Rw_b1-O_Rw @atom:* @atom:C_R*_b1 @atom:O_R* @atom:* @dihedral:N_R_d1w-C_Rw @atom:* @atom:N_R_d1* @atom:C_R* @atom:* @dihedral:N_R_d1w-N_R_d1w @atom:* @atom:N_R_d1* @atom:N_R_d1* @atom:* @dihedral:N_R_d1w-N_R_d2w @atom:* @atom:N_R_d1* @atom:N_R_d2* @atom:* @dihedral:N_R_d1w-O_Rw @atom:* @atom:N_R_d1* @atom:O_R* @atom:* @dihedral:N_R_d2w-C_Rw @atom:* @atom:N_R_d2* @atom:C_R* @atom:* @dihedral:N_R_d2w-N_R_d1w @atom:* @atom:N_R_d2* @atom:N_R_d1* @atom:* @dihedral:N_R_d2w-N_R_d2w @atom:* @atom:N_R_d2* @atom:N_R_d2* @atom:* @dihedral:N_R_d2w-O_Rw @atom:* @atom:N_R_d2* @atom:O_R* @atom:* @dihedral:N_R_b1_d2w-C_Rw @atom:* @atom:N_R_b1_d2* @atom:C_R* @atom:* @dihedral:N_R_b1_d2w-N_R_d1w @atom:* @atom:N_R_b1_d2* @atom:N_R_d1* @atom:* @dihedral:N_R_b1_d2w-N_R_d2w @atom:* @atom:N_R_b1_d2* @atom:N_R_d2* @atom:* @dihedral:N_R_b1_d2w-O_Rw @atom:* @atom:N_R_b1_d2* @atom:O_R* @atom:* @dihedral:O_Rw-C_Rw @atom:* @atom:O_R* @atom:C_R* @atom:* @dihedral:O_Rw-N_R_d1w @atom:* @atom:O_R* @atom:N_R_d1* @atom:* @dihedral:O_Rw-N_R_d2w @atom:* @atom:O_R* @atom:N_R_d2* @atom:* @dihedral:O_Rw-O_Rw @atom:* @atom:O_R* @atom:O_R* @atom:* @dihedral:C_2_b1-C_2_b1 @atom:* @atom:C_2_b1 @atom:C_2_b1 @atom:* @dihedral:C_2_b1-B_2_b1_d1 @atom:* @atom:C_2_b1 @atom:B_2_b1_d1 @atom:* @dihedral:C_2_b1-B_2_b1_d2 @atom:* @atom:C_2_b1 @atom:B_2_b1_d2 @atom:* @dihedral:C_2_b1-N_2_b1_d1w @atom:* @atom:C_2_b1 @atom:N_2_b1_d1* @atom:* @dihedral:C_2_b1-N_2_b1_d2w @atom:* @atom:C_2_b1 @atom:N_2_b1_d2* @atom:* @dihedral:C_2_b1-O_2_b1w @atom:* @atom:C_2_b1 @atom:O_2_b1* @atom:* @dihedral:B_2_b1_d1-C_2_b1 @atom:* @atom:B_2_b1_d1 @atom:C_2_b1 @atom:* @dihedral:B_2_b1_d1-B_2_b1_d1 @atom:* @atom:B_2_b1_d1 @atom:B_2_b1_d1 @atom:* @dihedral:B_2_b1_d1-B_2_b1_d2 @atom:* @atom:B_2_b1_d1 @atom:B_2_b1_d2 @atom:* @dihedral:B_2_b1_d1-N_2_b1_d1w @atom:* @atom:B_2_b1_d1 @atom:N_2_b1_d1* @atom:* @dihedral:B_2_b1_d1-N_2_b1_d2w @atom:* @atom:B_2_b1_d1 @atom:N_2_b1_d2* @atom:* @dihedral:B_2_b1_d1-O_2_b1w @atom:* @atom:B_2_b1_d1 @atom:O_2_b1* @atom:* @dihedral:B_2_b1_d2-C_2_b1 @atom:* @atom:B_2_b1_d2 @atom:C_2_b1 @atom:* @dihedral:B_2_b1_d2-B_2_b1_d1 @atom:* @atom:B_2_b1_d2 @atom:B_2_b1_d1 @atom:* @dihedral:B_2_b1_d2-B_2_b1_d2 @atom:* @atom:B_2_b1_d2 @atom:B_2_b1_d2 @atom:* @dihedral:B_2_b1_d2-N_2_b1_d1w @atom:* @atom:B_2_b1_d2 @atom:N_2_b1_d1* @atom:* @dihedral:B_2_b1_d2-N_2_b1_d2w @atom:* @atom:B_2_b1_d2 @atom:N_2_b1_d2* @atom:* @dihedral:B_2_b1_d2-O_2_b1w @atom:* @atom:B_2_b1_d2 @atom:O_2_b1* @atom:* @dihedral:C_Rw_b1-C_2_b1 @atom:* @atom:C_R*_b1 @atom:C_2_b1 @atom:* @dihedral:C_Rw_b1-B_2_b1_d1 @atom:* @atom:C_R*_b1 @atom:B_2_b1_d1 @atom:* @dihedral:C_Rw_b1-B_2_b1_d2 @atom:* @atom:C_R*_b1 @atom:B_2_b1_d2 @atom:* @dihedral:C_Rw_b1-N_2_b1_d1w @atom:* @atom:C_R*_b1 @atom:N_2_b1_d1* @atom:* @dihedral:C_Rw_b1-N_2_b1_d2w @atom:* @atom:C_R*_b1 @atom:N_2_b1_d2* @atom:* @dihedral:C_Rw_b1-O_2_b1w @atom:* @atom:C_R*_b1 @atom:O_2_b1* @atom:* @dihedral:N_R_b1_d2w-C_2_b1 @atom:* @atom:N_R_b1_d2* @atom:C_2_b1 @atom:* @dihedral:N_R_b1_d2w-B_2_b1_d1 @atom:* @atom:N_R_b1_d2* @atom:B_2_b1_d1 @atom:* @dihedral:N_R_b1_d2w-B_2_b1_d2 @atom:* @atom:N_R_b1_d2* @atom:B_2_b1_d2 @atom:* @dihedral:N_R_b1_d2w-N_2_b1_d1w @atom:* @atom:N_R_b1_d2* @atom:N_2_b1_d1* @atom:* @dihedral:N_R_b1_d2w-N_2_b1_d2w @atom:* @atom:N_R_b1_d2* @atom:N_2_b1_d2* @atom:* @dihedral:N_R_b1_d2w-O_2_b1w @atom:* @atom:N_R_b1_d2* @atom:O_2_b1* @atom:* @dihedral:N_2_b1_d1w-C_2_b1 @atom:* @atom:N_2_b1_d1* @atom:C_2_b1 @atom:* @dihedral:N_2_b1_d1w-B_2_b1_d1 @atom:* @atom:N_2_b1_d1* @atom:B_2_b1_d1 @atom:* @dihedral:N_2_b1_d1w-B_2_b1_d2 @atom:* @atom:N_2_b1_d1* @atom:B_2_b1_d2 @atom:* @dihedral:N_2_b1_d1w-N_2_b1_d1w @atom:* @atom:N_2_b1_d1* @atom:N_2_b1_d1* @atom:* @dihedral:N_2_b1_d1w-N_2_b1_d2w @atom:* @atom:N_2_b1_d1* @atom:N_2_b1_d2* @atom:* @dihedral:N_2_b1_d1w-O_2_b1w @atom:* @atom:N_2_b1_d1* @atom:O_2_b1* @atom:* @dihedral:N_2_b1_d2w-C_2_b1 @atom:* @atom:N_2_b1_d2* @atom:C_2_b1 @atom:* @dihedral:N_2_b1_d2w-B_2_b1_d1 @atom:* @atom:N_2_b1_d2* @atom:B_2_b1_d1 @atom:* @dihedral:N_2_b1_d2w-B_2_b1_d2 @atom:* @atom:N_2_b1_d2* @atom:B_2_b1_d2 @atom:* @dihedral:N_2_b1_d2w-N_2_b1_d1w @atom:* @atom:N_2_b1_d2* @atom:N_2_b1_d1* @atom:* @dihedral:N_2_b1_d2w-N_2_b1_d2w @atom:* @atom:N_2_b1_d2* @atom:N_2_b1_d2* @atom:* @dihedral:N_2_b1_d2w-O_2_b1w @atom:* @atom:N_2_b1_d2* @atom:O_2_b1* @atom:* @dihedral:O_2_b1w-C_2_b1 @atom:* @atom:O_2_b1* @atom:C_2_b1 @atom:* @dihedral:O_2_b1w-B_2_b1_d1 @atom:* @atom:O_2_b1* @atom:B_2_b1_d1 @atom:* @dihedral:O_2_b1w-B_2_b1_d2 @atom:* @atom:O_2_b1* @atom:B_2_b1_d2 @atom:* @dihedral:O_2_b1w-N_2_b1_d1w @atom:* @atom:O_2_b1* @atom:N_2_b1_d1* @atom:* @dihedral:O_2_b1w-N_2_b1_d2w @atom:* @atom:O_2_b1* @atom:N_2_b1_d2* @atom:* @dihedral:O_2_b1w-O_2_b1w @atom:* @atom:O_2_b1* @atom:O_2_b1* @atom:* @dihedral:C_2_b2-C_2 @atom:* @atom:C_2_b2 @atom:C_2 @atom:* @dihedral:C_2_b2-C_2_b1 @atom:* @atom:C_2_b2 @atom:C_2_b1 @atom:* @dihedral:C_2_b2-O_2 @atom:* @atom:C_2_b2 @atom:O_2 @atom:* @dihedral:C_2_b2-O_2_ha @atom:* @atom:C_2_b2 @atom:O_2_ha @atom:* @dihedral:C_2_b2-B_2_d1 @atom:* @atom:C_2_b2 @atom:B_2_d1 @atom:* @dihedral:C_2_b2-B_2_d2 @atom:* @atom:C_2_b2 @atom:B_2_d2 @atom:* @dihedral:C_2_b2-B_2_b1_d1 @atom:* @atom:C_2_b2 @atom:B_2_b1_d1 @atom:* @dihedral:C_2_b2-B_2_b1_d2 @atom:* @atom:C_2_b2 @atom:B_2_b1_d2 @atom:* @dihedral:C_2_b2-N_2_d1w @atom:* @atom:C_2_b2 @atom:N_2_d1* @atom:* @dihedral:C_2_b2-N_2_b1_d1w @atom:* @atom:C_2_b2 @atom:N_2_b1_d1* @atom:* @dihedral:C_2_b2-N_2_d2w @atom:* @atom:C_2_b2 @atom:N_2_d2* @atom:* @dihedral:C_2_b2-N_2_b1_d2w @atom:* @atom:C_2_b2 @atom:N_2_b1_d2* @atom:* @dihedral:C_2_b2-O_2_b1w @atom:* @atom:C_2_b2 @atom:O_2_b1* @atom:* @dihedral:B_2_b2_d1-C_2 @atom:* @atom:B_2_b2_d1 @atom:C_2 @atom:* @dihedral:B_2_b2_d1-C_2_b1 @atom:* @atom:B_2_b2_d1 @atom:C_2_b1 @atom:* @dihedral:B_2_b2_d1-O_2 @atom:* @atom:B_2_b2_d1 @atom:O_2 @atom:* @dihedral:B_2_b2_d1-O_2_ha @atom:* @atom:B_2_b2_d1 @atom:O_2_ha @atom:* @dihedral:B_2_b2_d1-B_2_d1 @atom:* @atom:B_2_b2_d1 @atom:B_2_d1 @atom:* @dihedral:B_2_b2_d1-B_2_d2 @atom:* @atom:B_2_b2_d1 @atom:B_2_d2 @atom:* @dihedral:B_2_b2_d1-B_2_b1_d1 @atom:* @atom:B_2_b2_d1 @atom:B_2_b1_d1 @atom:* @dihedral:B_2_b2_d1-B_2_b1_d2 @atom:* @atom:B_2_b2_d1 @atom:B_2_b1_d2 @atom:* @dihedral:B_2_b2_d1-N_2_d1w @atom:* @atom:B_2_b2_d1 @atom:N_2_d1* @atom:* @dihedral:B_2_b2_d1-N_2_b1_d1w @atom:* @atom:B_2_b2_d1 @atom:N_2_b1_d1* @atom:* @dihedral:B_2_b2_d1-N_2_d2w @atom:* @atom:B_2_b2_d1 @atom:N_2_d2* @atom:* @dihedral:B_2_b2_d1-N_2_b1_d2w @atom:* @atom:B_2_b2_d1 @atom:N_2_b1_d2* @atom:* @dihedral:B_2_b2_d1-O_2_b1w @atom:* @atom:B_2_b2_d1 @atom:O_2_b1* @atom:* @dihedral:B_2_b2_d2-C_2 @atom:* @atom:B_2_b2_d2 @atom:C_2 @atom:* @dihedral:B_2_b2_d2-C_2_b1 @atom:* @atom:B_2_b2_d2 @atom:C_2_b1 @atom:* @dihedral:B_2_b2_d2-O_2 @atom:* @atom:B_2_b2_d2 @atom:O_2 @atom:* @dihedral:B_2_b2_d2-O_2_ha @atom:* @atom:B_2_b2_d2 @atom:O_2_ha @atom:* @dihedral:B_2_b2_d2-B_2_d1 @atom:* @atom:B_2_b2_d2 @atom:B_2_d1 @atom:* @dihedral:B_2_b2_d2-B_2_d2 @atom:* @atom:B_2_b2_d2 @atom:B_2_d2 @atom:* @dihedral:B_2_b2_d2-B_2_b1_d1 @atom:* @atom:B_2_b2_d2 @atom:B_2_b1_d1 @atom:* @dihedral:B_2_b2_d2-B_2_b1_d2 @atom:* @atom:B_2_b2_d2 @atom:B_2_b1_d2 @atom:* @dihedral:B_2_b2_d2-N_2_d1w @atom:* @atom:B_2_b2_d2 @atom:N_2_d1* @atom:* @dihedral:B_2_b2_d2-N_2_b1_d1w @atom:* @atom:B_2_b2_d2 @atom:N_2_b1_d1* @atom:* @dihedral:B_2_b2_d2-N_2_d2w @atom:* @atom:B_2_b2_d2 @atom:N_2_d2* @atom:* @dihedral:B_2_b2_d2-N_2_b1_d2w @atom:* @atom:B_2_b2_d2 @atom:N_2_b1_d2* @atom:* @dihedral:B_2_b2_d2-O_2_b1w @atom:* @atom:B_2_b2_d2 @atom:O_2_b1* @atom:* @dihedral:N_2_b2_d1w-C_2 @atom:* @atom:N_2_b2_d1* @atom:C_2 @atom:* @dihedral:N_2_b2_d1w-C_2_b1 @atom:* @atom:N_2_b2_d1* @atom:C_2_b1 @atom:* @dihedral:N_2_b2_d1w-O_2 @atom:* @atom:N_2_b2_d1* @atom:O_2 @atom:* @dihedral:N_2_b2_d1w-O_2_ha @atom:* @atom:N_2_b2_d1* @atom:O_2_ha @atom:* @dihedral:N_2_b2_d1w-B_2_d1 @atom:* @atom:N_2_b2_d1* @atom:B_2_d1 @atom:* @dihedral:N_2_b2_d1w-B_2_d2 @atom:* @atom:N_2_b2_d1* @atom:B_2_d2 @atom:* @dihedral:N_2_b2_d1w-B_2_b1_d1 @atom:* @atom:N_2_b2_d1* @atom:B_2_b1_d1 @atom:* @dihedral:N_2_b2_d1w-B_2_b1_d2 @atom:* @atom:N_2_b2_d1* @atom:B_2_b1_d2 @atom:* @dihedral:N_2_b2_d1w-N_2_d1w @atom:* @atom:N_2_b2_d1* @atom:N_2_d1* @atom:* @dihedral:N_2_b2_d1w-N_2_b1_d1w @atom:* @atom:N_2_b2_d1* @atom:N_2_b1_d1* @atom:* @dihedral:N_2_b2_d1w-N_2_d2w @atom:* @atom:N_2_b2_d1* @atom:N_2_d2* @atom:* @dihedral:N_2_b2_d1w-N_2_b1_d2w @atom:* @atom:N_2_b2_d1* @atom:N_2_b1_d2* @atom:* @dihedral:N_2_b2_d1w-O_2_b1w @atom:* @atom:N_2_b2_d1* @atom:O_2_b1* @atom:* @dihedral:N_2_b2_d2w-C_2 @atom:* @atom:N_2_b2_d2* @atom:C_2 @atom:* @dihedral:N_2_b2_d2w-C_2_b1 @atom:* @atom:N_2_b2_d2* @atom:C_2_b1 @atom:* @dihedral:N_2_b2_d2w-O_2 @atom:* @atom:N_2_b2_d2* @atom:O_2 @atom:* @dihedral:N_2_b2_d2w-O_2_ha @atom:* @atom:N_2_b2_d2* @atom:O_2_ha @atom:* @dihedral:N_2_b2_d2w-B_2_d1 @atom:* @atom:N_2_b2_d2* @atom:B_2_d1 @atom:* @dihedral:N_2_b2_d2w-B_2_d2 @atom:* @atom:N_2_b2_d2* @atom:B_2_d2 @atom:* @dihedral:N_2_b2_d2w-B_2_b1_d1 @atom:* @atom:N_2_b2_d2* @atom:B_2_b1_d1 @atom:* @dihedral:N_2_b2_d2w-B_2_b1_d2 @atom:* @atom:N_2_b2_d2* @atom:B_2_b1_d2 @atom:* @dihedral:N_2_b2_d2w-N_2_d1w @atom:* @atom:N_2_b2_d2* @atom:N_2_d1* @atom:* @dihedral:N_2_b2_d2w-N_2_b1_d1w @atom:* @atom:N_2_b2_d2* @atom:N_2_b1_d1* @atom:* @dihedral:N_2_b2_d2w-N_2_d2w @atom:* @atom:N_2_b2_d2* @atom:N_2_d2* @atom:* @dihedral:N_2_b2_d2w-N_2_b1_d2w @atom:* @atom:N_2_b2_d2* @atom:N_2_b1_d2* @atom:* @dihedral:N_2_b2_d2w-O_2_b1w @atom:* @atom:N_2_b2_d2* @atom:O_2_b1* @atom:* @dihedral:O_2_b2w-C_2 @atom:* @atom:O_2_b2* @atom:C_2 @atom:* @dihedral:O_2_b2w-C_2_b1 @atom:* @atom:O_2_b2* @atom:C_2_b1 @atom:* @dihedral:O_2_b2w-O_2 @atom:* @atom:O_2_b2* @atom:O_2 @atom:* @dihedral:O_2_b2w-O_2_ha @atom:* @atom:O_2_b2* @atom:O_2_ha @atom:* @dihedral:O_2_b2w-B_2_d1 @atom:* @atom:O_2_b2* @atom:B_2_d1 @atom:* @dihedral:O_2_b2w-B_2_d2 @atom:* @atom:O_2_b2* @atom:B_2_d2 @atom:* @dihedral:O_2_b2w-B_2_b1_d1 @atom:* @atom:O_2_b2* @atom:B_2_b1_d1 @atom:* @dihedral:O_2_b2w-B_2_b1_d2 @atom:* @atom:O_2_b2* @atom:B_2_b1_d2 @atom:* @dihedral:O_2_b2w-N_2_d1w @atom:* @atom:O_2_b2* @atom:N_2_d1* @atom:* @dihedral:O_2_b2w-N_2_b1_d1w @atom:* @atom:O_2_b2* @atom:N_2_b1_d1* @atom:* @dihedral:O_2_b2w-N_2_d2w @atom:* @atom:O_2_b2* @atom:N_2_d2* @atom:* @dihedral:O_2_b2w-N_2_b1_d2w @atom:* @atom:O_2_b2* @atom:N_2_b1_d2* @atom:* @dihedral:O_2_b2w-O_2_b1w @atom:* @atom:O_2_b2* @atom:O_2_b1* @atom:* @dihedral:C_Rw-C_2 @atom:* @atom:C_R* @atom:C_2 @atom:* @dihedral:C_Rw-C_2_b1 @atom:* @atom:C_R* @atom:C_2_b1 @atom:* @dihedral:C_Rw-C_2_b2 @atom:* @atom:C_R* @atom:C_2_b2 @atom:* @dihedral:C_Rw-O_2 @atom:* @atom:C_R* @atom:O_2 @atom:* @dihedral:C_Rw-O_2_ha @atom:* @atom:C_R* @atom:O_2_ha @atom:* @dihedral:C_Rw-B_2_d1 @atom:* @atom:C_R* @atom:B_2_d1 @atom:* @dihedral:C_Rw-B_2_d2 @atom:* @atom:C_R* @atom:B_2_d2 @atom:* @dihedral:C_Rw-B_2_b1_d1 @atom:* @atom:C_R* @atom:B_2_b1_d1 @atom:* @dihedral:C_Rw-B_2_b1_d2 @atom:* @atom:C_R* @atom:B_2_b1_d2 @atom:* @dihedral:C_Rw-B_2_b2_d1 @atom:* @atom:C_R* @atom:B_2_b2_d1 @atom:* @dihedral:C_Rw-B_2_b2_d2 @atom:* @atom:C_R* @atom:B_2_b2_d2 @atom:* @dihedral:C_Rw-N_2_d1w @atom:* @atom:C_R* @atom:N_2_d1* @atom:* @dihedral:C_Rw-N_2_b1_d1w @atom:* @atom:C_R* @atom:N_2_b1_d1* @atom:* @dihedral:C_Rw-N_2_b2_d1w @atom:* @atom:C_R* @atom:N_2_b2_d1* @atom:* @dihedral:C_Rw-N_2_d2w @atom:* @atom:C_R* @atom:N_2_d2* @atom:* @dihedral:C_Rw-N_2_b1_d2w @atom:* @atom:C_R* @atom:N_2_b1_d2* @atom:* @dihedral:C_Rw-N_2_b2_d2w @atom:* @atom:C_R* @atom:N_2_b2_d2* @atom:* @dihedral:C_Rw-O_2_b1w @atom:* @atom:C_R* @atom:O_2_b1* @atom:* @dihedral:C_Rw-O_2_b2w @atom:* @atom:C_R* @atom:O_2_b2* @atom:* @dihedral:N_R_d1w-C_2 @atom:* @atom:N_R_d1* @atom:C_2 @atom:* @dihedral:N_R_d1w-C_2_b1 @atom:* @atom:N_R_d1* @atom:C_2_b1 @atom:* @dihedral:N_R_d1w-C_2_b2 @atom:* @atom:N_R_d1* @atom:C_2_b2 @atom:* @dihedral:N_R_d1w-O_2 @atom:* @atom:N_R_d1* @atom:O_2 @atom:* @dihedral:N_R_d1w-O_2_ha @atom:* @atom:N_R_d1* @atom:O_2_ha @atom:* @dihedral:N_R_d1w-B_2_d1 @atom:* @atom:N_R_d1* @atom:B_2_d1 @atom:* @dihedral:N_R_d1w-B_2_d2 @atom:* @atom:N_R_d1* @atom:B_2_d2 @atom:* @dihedral:N_R_d1w-B_2_b1_d1 @atom:* @atom:N_R_d1* @atom:B_2_b1_d1 @atom:* @dihedral:N_R_d1w-B_2_b1_d2 @atom:* @atom:N_R_d1* @atom:B_2_b1_d2 @atom:* @dihedral:N_R_d1w-B_2_b2_d1 @atom:* @atom:N_R_d1* @atom:B_2_b2_d1 @atom:* @dihedral:N_R_d1w-B_2_b2_d2 @atom:* @atom:N_R_d1* @atom:B_2_b2_d2 @atom:* @dihedral:N_R_d1w-N_2_d1w @atom:* @atom:N_R_d1* @atom:N_2_d1* @atom:* @dihedral:N_R_d1w-N_2_b1_d1w @atom:* @atom:N_R_d1* @atom:N_2_b1_d1* @atom:* @dihedral:N_R_d1w-N_2_b2_d1w @atom:* @atom:N_R_d1* @atom:N_2_b2_d1* @atom:* @dihedral:N_R_d1w-N_2_d2w @atom:* @atom:N_R_d1* @atom:N_2_d2* @atom:* @dihedral:N_R_d1w-N_2_b1_d2w @atom:* @atom:N_R_d1* @atom:N_2_b1_d2* @atom:* @dihedral:N_R_d1w-N_2_b2_d2w @atom:* @atom:N_R_d1* @atom:N_2_b2_d2* @atom:* @dihedral:N_R_d1w-O_2_b1w @atom:* @atom:N_R_d1* @atom:O_2_b1* @atom:* @dihedral:N_R_d1w-O_2_b2w @atom:* @atom:N_R_d1* @atom:O_2_b2* @atom:* @dihedral:N_R_d2w-C_2 @atom:* @atom:N_R_d2* @atom:C_2 @atom:* @dihedral:N_R_d2w-C_2_b1 @atom:* @atom:N_R_d2* @atom:C_2_b1 @atom:* @dihedral:N_R_d2w-C_2_b2 @atom:* @atom:N_R_d2* @atom:C_2_b2 @atom:* @dihedral:N_R_d2w-O_2 @atom:* @atom:N_R_d2* @atom:O_2 @atom:* @dihedral:N_R_d2w-O_2_ha @atom:* @atom:N_R_d2* @atom:O_2_ha @atom:* @dihedral:N_R_d2w-B_2_d1 @atom:* @atom:N_R_d2* @atom:B_2_d1 @atom:* @dihedral:N_R_d2w-B_2_d2 @atom:* @atom:N_R_d2* @atom:B_2_d2 @atom:* @dihedral:N_R_d2w-B_2_b1_d1 @atom:* @atom:N_R_d2* @atom:B_2_b1_d1 @atom:* @dihedral:N_R_d2w-B_2_b1_d2 @atom:* @atom:N_R_d2* @atom:B_2_b1_d2 @atom:* @dihedral:N_R_d2w-B_2_b2_d1 @atom:* @atom:N_R_d2* @atom:B_2_b2_d1 @atom:* @dihedral:N_R_d2w-B_2_b2_d2 @atom:* @atom:N_R_d2* @atom:B_2_b2_d2 @atom:* @dihedral:N_R_d2w-N_2_d1w @atom:* @atom:N_R_d2* @atom:N_2_d1* @atom:* @dihedral:N_R_d2w-N_2_b1_d1w @atom:* @atom:N_R_d2* @atom:N_2_b1_d1* @atom:* @dihedral:N_R_d2w-N_2_b2_d1w @atom:* @atom:N_R_d2* @atom:N_2_b2_d1* @atom:* @dihedral:N_R_d2w-N_2_d2w @atom:* @atom:N_R_d2* @atom:N_2_d2* @atom:* @dihedral:N_R_d2w-N_2_b1_d2w @atom:* @atom:N_R_d2* @atom:N_2_b1_d2* @atom:* @dihedral:N_R_d2w-N_2_b2_d2w @atom:* @atom:N_R_d2* @atom:N_2_b2_d2* @atom:* @dihedral:N_R_d2w-O_2_b1w @atom:* @atom:N_R_d2* @atom:O_2_b1* @atom:* @dihedral:N_R_d2w-O_2_b2w @atom:* @atom:N_R_d2* @atom:O_2_b2* @atom:* @dihedral:O_Rw-C_2 @atom:* @atom:O_R* @atom:C_2 @atom:* @dihedral:O_Rw-C_2_b1 @atom:* @atom:O_R* @atom:C_2_b1 @atom:* @dihedral:O_Rw-C_2_b2 @atom:* @atom:O_R* @atom:C_2_b2 @atom:* @dihedral:O_Rw-O_2 @atom:* @atom:O_R* @atom:O_2 @atom:* @dihedral:O_Rw-O_2_ha @atom:* @atom:O_R* @atom:O_2_ha @atom:* @dihedral:O_Rw-B_2_d1 @atom:* @atom:O_R* @atom:B_2_d1 @atom:* @dihedral:O_Rw-B_2_d2 @atom:* @atom:O_R* @atom:B_2_d2 @atom:* @dihedral:O_Rw-B_2_b1_d1 @atom:* @atom:O_R* @atom:B_2_b1_d1 @atom:* @dihedral:O_Rw-B_2_b1_d2 @atom:* @atom:O_R* @atom:B_2_b1_d2 @atom:* @dihedral:O_Rw-B_2_b2_d1 @atom:* @atom:O_R* @atom:B_2_b2_d1 @atom:* @dihedral:O_Rw-B_2_b2_d2 @atom:* @atom:O_R* @atom:B_2_b2_d2 @atom:* @dihedral:O_Rw-N_2_d1w @atom:* @atom:O_R* @atom:N_2_d1* @atom:* @dihedral:O_Rw-N_2_b1_d1w @atom:* @atom:O_R* @atom:N_2_b1_d1* @atom:* @dihedral:O_Rw-N_2_b2_d1w @atom:* @atom:O_R* @atom:N_2_b2_d1* @atom:* @dihedral:O_Rw-N_2_d2w @atom:* @atom:O_R* @atom:N_2_d2* @atom:* @dihedral:O_Rw-N_2_b1_d2w @atom:* @atom:O_R* @atom:N_2_b1_d2* @atom:* @dihedral:O_Rw-N_2_b2_d2w @atom:* @atom:O_R* @atom:N_2_b2_d2* @atom:* @dihedral:O_Rw-O_2_b1w @atom:* @atom:O_R* @atom:O_2_b1* @atom:* @dihedral:O_Rw-O_2_b2w @atom:* @atom:O_R* @atom:O_2_b2* @atom:* @dihedral:C_Rw_b1-C_Rw_b1 @atom:* @atom:C_R*_b1 @atom:C_R*_b1 @atom:* @dihedral:C_Rw_b1-N_R_b1_d2w @atom:* @atom:C_R*_b1 @atom:N_R_b1_d2* @atom:* @dihedral:N_R_b1_d2w-C_Rw_b1 @atom:* @atom:N_R_b1_d2* @atom:C_R*_b1 @atom:* @dihedral:N_R_b1_d2w-N_R_b1_d2w @atom:* @atom:N_R_b1_d2* @atom:N_R_b1_d2* @atom:* @dihedral:C_1w-wildcard @atom:* @atom:C_1* @atom:* @atom:* @dihedral:N_1w-wildcard @atom:* @atom:N_1* @atom:* @atom:* @dihedral:O_1w-wildcard @atom:* @atom:O_1* @atom:* @atom:* @dihedral:S_3-S_3 @atom:* @atom:S_3 @atom:S_3 @atom:* @dihedral:S_3-Se_3_d1 @atom:* @atom:S_3 @atom:Se_3_d1 @atom:* @dihedral:S_3-Se_3_d2 @atom:* @atom:S_3 @atom:Se_3_d2 @atom:* @dihedral:S_3-Se_3_d3 @atom:* @atom:S_3 @atom:Se_3_d3 @atom:* @dihedral:S_3-Se_3_d5 @atom:* @atom:S_3 @atom:Se_3_d5 @atom:* @dihedral:S_3-Te_3_d1 @atom:* @atom:S_3 @atom:Te_3_d1 @atom:* @dihedral:S_3-Te_3_d2 @atom:* @atom:S_3 @atom:Te_3_d2 @atom:* @dihedral:S_3-Te_3_d3 @atom:* @atom:S_3 @atom:Te_3_d3 @atom:* @dihedral:S_3-Te_3_d5 @atom:* @atom:S_3 @atom:Te_3_d5 @atom:* @dihedral:S_3-O_3w @atom:* @atom:S_3 @atom:O_3* @atom:* @dihedral:Se_3_d1-S_3 @atom:* @atom:Se_3_d1 @atom:S_3 @atom:* @dihedral:Se_3_d1-Se_3_d1 @atom:* @atom:Se_3_d1 @atom:Se_3_d1 @atom:* @dihedral:Se_3_d1-Se_3_d2 @atom:* @atom:Se_3_d1 @atom:Se_3_d2 @atom:* @dihedral:Se_3_d1-Se_3_d3 @atom:* @atom:Se_3_d1 @atom:Se_3_d3 @atom:* @dihedral:Se_3_d1-Se_3_d5 @atom:* @atom:Se_3_d1 @atom:Se_3_d5 @atom:* @dihedral:Se_3_d1-Te_3_d1 @atom:* @atom:Se_3_d1 @atom:Te_3_d1 @atom:* @dihedral:Se_3_d1-Te_3_d2 @atom:* @atom:Se_3_d1 @atom:Te_3_d2 @atom:* @dihedral:Se_3_d1-Te_3_d3 @atom:* @atom:Se_3_d1 @atom:Te_3_d3 @atom:* @dihedral:Se_3_d1-Te_3_d5 @atom:* @atom:Se_3_d1 @atom:Te_3_d5 @atom:* @dihedral:Se_3_d1-O_3w @atom:* @atom:Se_3_d1 @atom:O_3* @atom:* @dihedral:Se_3_d2-S_3 @atom:* @atom:Se_3_d2 @atom:S_3 @atom:* @dihedral:Se_3_d2-Se_3_d1 @atom:* @atom:Se_3_d2 @atom:Se_3_d1 @atom:* @dihedral:Se_3_d2-Se_3_d2 @atom:* @atom:Se_3_d2 @atom:Se_3_d2 @atom:* @dihedral:Se_3_d2-Se_3_d3 @atom:* @atom:Se_3_d2 @atom:Se_3_d3 @atom:* @dihedral:Se_3_d2-Se_3_d5 @atom:* @atom:Se_3_d2 @atom:Se_3_d5 @atom:* @dihedral:Se_3_d2-Te_3_d1 @atom:* @atom:Se_3_d2 @atom:Te_3_d1 @atom:* @dihedral:Se_3_d2-Te_3_d2 @atom:* @atom:Se_3_d2 @atom:Te_3_d2 @atom:* @dihedral:Se_3_d2-Te_3_d3 @atom:* @atom:Se_3_d2 @atom:Te_3_d3 @atom:* @dihedral:Se_3_d2-Te_3_d5 @atom:* @atom:Se_3_d2 @atom:Te_3_d5 @atom:* @dihedral:Se_3_d2-O_3w @atom:* @atom:Se_3_d2 @atom:O_3* @atom:* @dihedral:Se_3_d3-S_3 @atom:* @atom:Se_3_d3 @atom:S_3 @atom:* @dihedral:Se_3_d3-Se_3_d1 @atom:* @atom:Se_3_d3 @atom:Se_3_d1 @atom:* @dihedral:Se_3_d3-Se_3_d2 @atom:* @atom:Se_3_d3 @atom:Se_3_d2 @atom:* @dihedral:Se_3_d3-Se_3_d3 @atom:* @atom:Se_3_d3 @atom:Se_3_d3 @atom:* @dihedral:Se_3_d3-Se_3_d5 @atom:* @atom:Se_3_d3 @atom:Se_3_d5 @atom:* @dihedral:Se_3_d3-Te_3_d1 @atom:* @atom:Se_3_d3 @atom:Te_3_d1 @atom:* @dihedral:Se_3_d3-Te_3_d2 @atom:* @atom:Se_3_d3 @atom:Te_3_d2 @atom:* @dihedral:Se_3_d3-Te_3_d3 @atom:* @atom:Se_3_d3 @atom:Te_3_d3 @atom:* @dihedral:Se_3_d3-Te_3_d5 @atom:* @atom:Se_3_d3 @atom:Te_3_d5 @atom:* @dihedral:Se_3_d3-O_3w @atom:* @atom:Se_3_d3 @atom:O_3* @atom:* @dihedral:Se_3_d5-S_3 @atom:* @atom:Se_3_d5 @atom:S_3 @atom:* @dihedral:Se_3_d5-Se_3_d1 @atom:* @atom:Se_3_d5 @atom:Se_3_d1 @atom:* @dihedral:Se_3_d5-Se_3_d2 @atom:* @atom:Se_3_d5 @atom:Se_3_d2 @atom:* @dihedral:Se_3_d5-Se_3_d3 @atom:* @atom:Se_3_d5 @atom:Se_3_d3 @atom:* @dihedral:Se_3_d5-Se_3_d5 @atom:* @atom:Se_3_d5 @atom:Se_3_d5 @atom:* @dihedral:Se_3_d5-Te_3_d1 @atom:* @atom:Se_3_d5 @atom:Te_3_d1 @atom:* @dihedral:Se_3_d5-Te_3_d2 @atom:* @atom:Se_3_d5 @atom:Te_3_d2 @atom:* @dihedral:Se_3_d5-Te_3_d3 @atom:* @atom:Se_3_d5 @atom:Te_3_d3 @atom:* @dihedral:Se_3_d5-Te_3_d5 @atom:* @atom:Se_3_d5 @atom:Te_3_d5 @atom:* @dihedral:Se_3_d5-O_3w @atom:* @atom:Se_3_d5 @atom:O_3* @atom:* @dihedral:Te_3_d1-S_3 @atom:* @atom:Te_3_d1 @atom:S_3 @atom:* @dihedral:Te_3_d1-Se_3_d1 @atom:* @atom:Te_3_d1 @atom:Se_3_d1 @atom:* @dihedral:Te_3_d1-Se_3_d2 @atom:* @atom:Te_3_d1 @atom:Se_3_d2 @atom:* @dihedral:Te_3_d1-Se_3_d3 @atom:* @atom:Te_3_d1 @atom:Se_3_d3 @atom:* @dihedral:Te_3_d1-Se_3_d5 @atom:* @atom:Te_3_d1 @atom:Se_3_d5 @atom:* @dihedral:Te_3_d1-Te_3_d1 @atom:* @atom:Te_3_d1 @atom:Te_3_d1 @atom:* @dihedral:Te_3_d1-Te_3_d2 @atom:* @atom:Te_3_d1 @atom:Te_3_d2 @atom:* @dihedral:Te_3_d1-Te_3_d3 @atom:* @atom:Te_3_d1 @atom:Te_3_d3 @atom:* @dihedral:Te_3_d1-Te_3_d5 @atom:* @atom:Te_3_d1 @atom:Te_3_d5 @atom:* @dihedral:Te_3_d1-O_3w @atom:* @atom:Te_3_d1 @atom:O_3* @atom:* @dihedral:Te_3_d2-S_3 @atom:* @atom:Te_3_d2 @atom:S_3 @atom:* @dihedral:Te_3_d2-Se_3_d1 @atom:* @atom:Te_3_d2 @atom:Se_3_d1 @atom:* @dihedral:Te_3_d2-Se_3_d2 @atom:* @atom:Te_3_d2 @atom:Se_3_d2 @atom:* @dihedral:Te_3_d2-Se_3_d3 @atom:* @atom:Te_3_d2 @atom:Se_3_d3 @atom:* @dihedral:Te_3_d2-Se_3_d5 @atom:* @atom:Te_3_d2 @atom:Se_3_d5 @atom:* @dihedral:Te_3_d2-Te_3_d1 @atom:* @atom:Te_3_d2 @atom:Te_3_d1 @atom:* @dihedral:Te_3_d2-Te_3_d2 @atom:* @atom:Te_3_d2 @atom:Te_3_d2 @atom:* @dihedral:Te_3_d2-Te_3_d3 @atom:* @atom:Te_3_d2 @atom:Te_3_d3 @atom:* @dihedral:Te_3_d2-Te_3_d5 @atom:* @atom:Te_3_d2 @atom:Te_3_d5 @atom:* @dihedral:Te_3_d2-O_3w @atom:* @atom:Te_3_d2 @atom:O_3* @atom:* @dihedral:Te_3_d3-S_3 @atom:* @atom:Te_3_d3 @atom:S_3 @atom:* @dihedral:Te_3_d3-Se_3_d1 @atom:* @atom:Te_3_d3 @atom:Se_3_d1 @atom:* @dihedral:Te_3_d3-Se_3_d2 @atom:* @atom:Te_3_d3 @atom:Se_3_d2 @atom:* @dihedral:Te_3_d3-Se_3_d3 @atom:* @atom:Te_3_d3 @atom:Se_3_d3 @atom:* @dihedral:Te_3_d3-Se_3_d5 @atom:* @atom:Te_3_d3 @atom:Se_3_d5 @atom:* @dihedral:Te_3_d3-Te_3_d1 @atom:* @atom:Te_3_d3 @atom:Te_3_d1 @atom:* @dihedral:Te_3_d3-Te_3_d2 @atom:* @atom:Te_3_d3 @atom:Te_3_d2 @atom:* @dihedral:Te_3_d3-Te_3_d3 @atom:* @atom:Te_3_d3 @atom:Te_3_d3 @atom:* @dihedral:Te_3_d3-Te_3_d5 @atom:* @atom:Te_3_d3 @atom:Te_3_d5 @atom:* @dihedral:Te_3_d3-O_3w @atom:* @atom:Te_3_d3 @atom:O_3* @atom:* @dihedral:Te_3_d5-S_3 @atom:* @atom:Te_3_d5 @atom:S_3 @atom:* @dihedral:Te_3_d5-Se_3_d1 @atom:* @atom:Te_3_d5 @atom:Se_3_d1 @atom:* @dihedral:Te_3_d5-Se_3_d2 @atom:* @atom:Te_3_d5 @atom:Se_3_d2 @atom:* @dihedral:Te_3_d5-Se_3_d3 @atom:* @atom:Te_3_d5 @atom:Se_3_d3 @atom:* @dihedral:Te_3_d5-Se_3_d5 @atom:* @atom:Te_3_d5 @atom:Se_3_d5 @atom:* @dihedral:Te_3_d5-Te_3_d1 @atom:* @atom:Te_3_d5 @atom:Te_3_d1 @atom:* @dihedral:Te_3_d5-Te_3_d2 @atom:* @atom:Te_3_d5 @atom:Te_3_d2 @atom:* @dihedral:Te_3_d5-Te_3_d3 @atom:* @atom:Te_3_d5 @atom:Te_3_d3 @atom:* @dihedral:Te_3_d5-Te_3_d5 @atom:* @atom:Te_3_d5 @atom:Te_3_d5 @atom:* @dihedral:Te_3_d5-O_3w @atom:* @atom:Te_3_d5 @atom:O_3* @atom:* @dihedral:O_3w-S_3 @atom:* @atom:O_3* @atom:S_3 @atom:* @dihedral:O_3w-Se_3_d1 @atom:* @atom:O_3* @atom:Se_3_d1 @atom:* @dihedral:O_3w-Se_3_d2 @atom:* @atom:O_3* @atom:Se_3_d2 @atom:* @dihedral:O_3w-Se_3_d3 @atom:* @atom:O_3* @atom:Se_3_d3 @atom:* @dihedral:O_3w-Se_3_d5 @atom:* @atom:O_3* @atom:Se_3_d5 @atom:* @dihedral:O_3w-Te_3_d1 @atom:* @atom:O_3* @atom:Te_3_d1 @atom:* @dihedral:O_3w-Te_3_d2 @atom:* @atom:O_3* @atom:Te_3_d2 @atom:* @dihedral:O_3w-Te_3_d3 @atom:* @atom:O_3* @atom:Te_3_d3 @atom:* @dihedral:O_3w-Te_3_d5 @atom:* @atom:O_3* @atom:Te_3_d5 @atom:* @dihedral:O_3w-O_3w @atom:* @atom:O_3* @atom:O_3* @atom:* @dihedral:S_3-N_R_d1w @atom:* @atom:S_3 @atom:N_R_d1* @atom:* @dihedral:S_3-O_Rw @atom:* @atom:S_3 @atom:O_R* @atom:* @dihedral:S_3-C_2w @atom:* @atom:S_3 @atom:C_2* @atom:* @dihedral:S_3-C_Rw @atom:* @atom:S_3 @atom:C_R* @atom:* @dihedral:S_3-B_2w_d1 @atom:* @atom:S_3 @atom:B_2*_d1 @atom:* @dihedral:S_3-B_2w_d2 @atom:* @atom:S_3 @atom:B_2*_d2 @atom:* @dihedral:S_3-N_Rw_d2w @atom:* @atom:S_3 @atom:N_R*_d2* @atom:* @dihedral:S_3-N_2w_d1w @atom:* @atom:S_3 @atom:N_2*_d1* @atom:* @dihedral:S_3-N_2w_d2w @atom:* @atom:S_3 @atom:N_2*_d2* @atom:* @dihedral:S_3-O_2w @atom:* @atom:S_3 @atom:O_2* @atom:* @dihedral:Se_3_d1-N_R_d1w @atom:* @atom:Se_3_d1 @atom:N_R_d1* @atom:* @dihedral:Se_3_d1-O_Rw @atom:* @atom:Se_3_d1 @atom:O_R* @atom:* @dihedral:Se_3_d1-C_2w @atom:* @atom:Se_3_d1 @atom:C_2* @atom:* @dihedral:Se_3_d1-C_Rw @atom:* @atom:Se_3_d1 @atom:C_R* @atom:* @dihedral:Se_3_d1-B_2w_d1 @atom:* @atom:Se_3_d1 @atom:B_2*_d1 @atom:* @dihedral:Se_3_d1-B_2w_d2 @atom:* @atom:Se_3_d1 @atom:B_2*_d2 @atom:* @dihedral:Se_3_d1-N_Rw_d2w @atom:* @atom:Se_3_d1 @atom:N_R*_d2* @atom:* @dihedral:Se_3_d1-N_2w_d1w @atom:* @atom:Se_3_d1 @atom:N_2*_d1* @atom:* @dihedral:Se_3_d1-N_2w_d2w @atom:* @atom:Se_3_d1 @atom:N_2*_d2* @atom:* @dihedral:Se_3_d1-O_2w @atom:* @atom:Se_3_d1 @atom:O_2* @atom:* @dihedral:Se_3_d2-N_R_d1w @atom:* @atom:Se_3_d2 @atom:N_R_d1* @atom:* @dihedral:Se_3_d2-O_Rw @atom:* @atom:Se_3_d2 @atom:O_R* @atom:* @dihedral:Se_3_d2-C_2w @atom:* @atom:Se_3_d2 @atom:C_2* @atom:* @dihedral:Se_3_d2-C_Rw @atom:* @atom:Se_3_d2 @atom:C_R* @atom:* @dihedral:Se_3_d2-B_2w_d1 @atom:* @atom:Se_3_d2 @atom:B_2*_d1 @atom:* @dihedral:Se_3_d2-B_2w_d2 @atom:* @atom:Se_3_d2 @atom:B_2*_d2 @atom:* @dihedral:Se_3_d2-N_Rw_d2w @atom:* @atom:Se_3_d2 @atom:N_R*_d2* @atom:* @dihedral:Se_3_d2-N_2w_d1w @atom:* @atom:Se_3_d2 @atom:N_2*_d1* @atom:* @dihedral:Se_3_d2-N_2w_d2w @atom:* @atom:Se_3_d2 @atom:N_2*_d2* @atom:* @dihedral:Se_3_d2-O_2w @atom:* @atom:Se_3_d2 @atom:O_2* @atom:* @dihedral:Se_3_d3-N_R_d1w @atom:* @atom:Se_3_d3 @atom:N_R_d1* @atom:* @dihedral:Se_3_d3-O_Rw @atom:* @atom:Se_3_d3 @atom:O_R* @atom:* @dihedral:Se_3_d3-C_2w @atom:* @atom:Se_3_d3 @atom:C_2* @atom:* @dihedral:Se_3_d3-C_Rw @atom:* @atom:Se_3_d3 @atom:C_R* @atom:* @dihedral:Se_3_d3-B_2w_d1 @atom:* @atom:Se_3_d3 @atom:B_2*_d1 @atom:* @dihedral:Se_3_d3-B_2w_d2 @atom:* @atom:Se_3_d3 @atom:B_2*_d2 @atom:* @dihedral:Se_3_d3-N_Rw_d2w @atom:* @atom:Se_3_d3 @atom:N_R*_d2* @atom:* @dihedral:Se_3_d3-N_2w_d1w @atom:* @atom:Se_3_d3 @atom:N_2*_d1* @atom:* @dihedral:Se_3_d3-N_2w_d2w @atom:* @atom:Se_3_d3 @atom:N_2*_d2* @atom:* @dihedral:Se_3_d3-O_2w @atom:* @atom:Se_3_d3 @atom:O_2* @atom:* @dihedral:Se_3_d5-N_R_d1w @atom:* @atom:Se_3_d5 @atom:N_R_d1* @atom:* @dihedral:Se_3_d5-O_Rw @atom:* @atom:Se_3_d5 @atom:O_R* @atom:* @dihedral:Se_3_d5-C_2w @atom:* @atom:Se_3_d5 @atom:C_2* @atom:* @dihedral:Se_3_d5-C_Rw @atom:* @atom:Se_3_d5 @atom:C_R* @atom:* @dihedral:Se_3_d5-B_2w_d1 @atom:* @atom:Se_3_d5 @atom:B_2*_d1 @atom:* @dihedral:Se_3_d5-B_2w_d2 @atom:* @atom:Se_3_d5 @atom:B_2*_d2 @atom:* @dihedral:Se_3_d5-N_Rw_d2w @atom:* @atom:Se_3_d5 @atom:N_R*_d2* @atom:* @dihedral:Se_3_d5-N_2w_d1w @atom:* @atom:Se_3_d5 @atom:N_2*_d1* @atom:* @dihedral:Se_3_d5-N_2w_d2w @atom:* @atom:Se_3_d5 @atom:N_2*_d2* @atom:* @dihedral:Se_3_d5-O_2w @atom:* @atom:Se_3_d5 @atom:O_2* @atom:* @dihedral:Te_3_d1-N_R_d1w @atom:* @atom:Te_3_d1 @atom:N_R_d1* @atom:* @dihedral:Te_3_d1-O_Rw @atom:* @atom:Te_3_d1 @atom:O_R* @atom:* @dihedral:Te_3_d1-C_2w @atom:* @atom:Te_3_d1 @atom:C_2* @atom:* @dihedral:Te_3_d1-C_Rw @atom:* @atom:Te_3_d1 @atom:C_R* @atom:* @dihedral:Te_3_d1-B_2w_d1 @atom:* @atom:Te_3_d1 @atom:B_2*_d1 @atom:* @dihedral:Te_3_d1-B_2w_d2 @atom:* @atom:Te_3_d1 @atom:B_2*_d2 @atom:* @dihedral:Te_3_d1-N_Rw_d2w @atom:* @atom:Te_3_d1 @atom:N_R*_d2* @atom:* @dihedral:Te_3_d1-N_2w_d1w @atom:* @atom:Te_3_d1 @atom:N_2*_d1* @atom:* @dihedral:Te_3_d1-N_2w_d2w @atom:* @atom:Te_3_d1 @atom:N_2*_d2* @atom:* @dihedral:Te_3_d1-O_2w @atom:* @atom:Te_3_d1 @atom:O_2* @atom:* @dihedral:Te_3_d2-N_R_d1w @atom:* @atom:Te_3_d2 @atom:N_R_d1* @atom:* @dihedral:Te_3_d2-O_Rw @atom:* @atom:Te_3_d2 @atom:O_R* @atom:* @dihedral:Te_3_d2-C_2w @atom:* @atom:Te_3_d2 @atom:C_2* @atom:* @dihedral:Te_3_d2-C_Rw @atom:* @atom:Te_3_d2 @atom:C_R* @atom:* @dihedral:Te_3_d2-B_2w_d1 @atom:* @atom:Te_3_d2 @atom:B_2*_d1 @atom:* @dihedral:Te_3_d2-B_2w_d2 @atom:* @atom:Te_3_d2 @atom:B_2*_d2 @atom:* @dihedral:Te_3_d2-N_Rw_d2w @atom:* @atom:Te_3_d2 @atom:N_R*_d2* @atom:* @dihedral:Te_3_d2-N_2w_d1w @atom:* @atom:Te_3_d2 @atom:N_2*_d1* @atom:* @dihedral:Te_3_d2-N_2w_d2w @atom:* @atom:Te_3_d2 @atom:N_2*_d2* @atom:* @dihedral:Te_3_d2-O_2w @atom:* @atom:Te_3_d2 @atom:O_2* @atom:* @dihedral:Te_3_d3-N_R_d1w @atom:* @atom:Te_3_d3 @atom:N_R_d1* @atom:* @dihedral:Te_3_d3-O_Rw @atom:* @atom:Te_3_d3 @atom:O_R* @atom:* @dihedral:Te_3_d3-C_2w @atom:* @atom:Te_3_d3 @atom:C_2* @atom:* @dihedral:Te_3_d3-C_Rw @atom:* @atom:Te_3_d3 @atom:C_R* @atom:* @dihedral:Te_3_d3-B_2w_d1 @atom:* @atom:Te_3_d3 @atom:B_2*_d1 @atom:* @dihedral:Te_3_d3-B_2w_d2 @atom:* @atom:Te_3_d3 @atom:B_2*_d2 @atom:* @dihedral:Te_3_d3-N_Rw_d2w @atom:* @atom:Te_3_d3 @atom:N_R*_d2* @atom:* @dihedral:Te_3_d3-N_2w_d1w @atom:* @atom:Te_3_d3 @atom:N_2*_d1* @atom:* @dihedral:Te_3_d3-N_2w_d2w @atom:* @atom:Te_3_d3 @atom:N_2*_d2* @atom:* @dihedral:Te_3_d3-O_2w @atom:* @atom:Te_3_d3 @atom:O_2* @atom:* @dihedral:Te_3_d5-N_R_d1w @atom:* @atom:Te_3_d5 @atom:N_R_d1* @atom:* @dihedral:Te_3_d5-O_Rw @atom:* @atom:Te_3_d5 @atom:O_R* @atom:* @dihedral:Te_3_d5-C_2w @atom:* @atom:Te_3_d5 @atom:C_2* @atom:* @dihedral:Te_3_d5-C_Rw @atom:* @atom:Te_3_d5 @atom:C_R* @atom:* @dihedral:Te_3_d5-B_2w_d1 @atom:* @atom:Te_3_d5 @atom:B_2*_d1 @atom:* @dihedral:Te_3_d5-B_2w_d2 @atom:* @atom:Te_3_d5 @atom:B_2*_d2 @atom:* @dihedral:Te_3_d5-N_Rw_d2w @atom:* @atom:Te_3_d5 @atom:N_R*_d2* @atom:* @dihedral:Te_3_d5-N_2w_d1w @atom:* @atom:Te_3_d5 @atom:N_2*_d1* @atom:* @dihedral:Te_3_d5-N_2w_d2w @atom:* @atom:Te_3_d5 @atom:N_2*_d2* @atom:* @dihedral:Te_3_d5-O_2w @atom:* @atom:Te_3_d5 @atom:O_2* @atom:* @dihedral:O_3w-N_R_d1w @atom:* @atom:O_3* @atom:N_R_d1* @atom:* @dihedral:O_3w-O_Rw @atom:* @atom:O_3* @atom:O_R* @atom:* @dihedral:O_3w-C_2w @atom:* @atom:O_3* @atom:C_2* @atom:* @dihedral:O_3w-C_Rw @atom:* @atom:O_3* @atom:C_R* @atom:* @dihedral:O_3w-B_2w_d1 @atom:* @atom:O_3* @atom:B_2*_d1 @atom:* @dihedral:O_3w-B_2w_d2 @atom:* @atom:O_3* @atom:B_2*_d2 @atom:* @dihedral:O_3w-N_Rw_d2w @atom:* @atom:O_3* @atom:N_R*_d2* @atom:* @dihedral:O_3w-N_2w_d1w @atom:* @atom:O_3* @atom:N_2*_d1* @atom:* @dihedral:O_3w-N_2w_d2w @atom:* @atom:O_3* @atom:N_2*_d2* @atom:* @dihedral:O_3w-O_2w @atom:* @atom:O_3* @atom:O_2* @atom:* @dihedral:B_3-N_R_d1w-B_3 @atom:B_3 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Cl-N_R_d1w-B_3 @atom:Cl @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Br-N_R_d1w-B_3 @atom:Br @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:I-N_R_d1w-B_3 @atom:I @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Al_3_d1-N_R_d1w-B_3 @atom:Al_3_d1 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Al_3_d2-N_R_d1w-B_3 @atom:Al_3_d2 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Si_3-N_R_d1w-B_3 @atom:Si_3 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:P_3_d2-N_R_d1w-B_3 @atom:P_3_d2 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:P_3_d3-N_R_d1w-B_3 @atom:P_3_d3 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:P_3_d4-N_R_d1w-B_3 @atom:P_3_d4 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:S_3-N_R_d1w-B_3 @atom:S_3 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Ga_3-N_R_d1w-B_3 @atom:Ga_3 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Ge_3_d1-N_R_d1w-B_3 @atom:Ge_3_d1 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Ge_3_d2-N_R_d1w-B_3 @atom:Ge_3_d2 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Ge_3_d3-N_R_d1w-B_3 @atom:Ge_3_d3 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:As_3_d1-N_R_d1w-B_3 @atom:As_3_d1 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:As_3_d2-N_R_d1w-B_3 @atom:As_3_d2 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:As_3_d3-N_R_d1w-B_3 @atom:As_3_d3 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:As_3_d4-N_R_d1w-B_3 @atom:As_3_d4 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Se_3_d1-N_R_d1w-B_3 @atom:Se_3_d1 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Se_3_d2-N_R_d1w-B_3 @atom:Se_3_d2 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Se_3_d3-N_R_d1w-B_3 @atom:Se_3_d3 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Se_3_d5-N_R_d1w-B_3 @atom:Se_3_d5 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:In_3_d1-N_R_d1w-B_3 @atom:In_3_d1 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:In_3_d2-N_R_d1w-B_3 @atom:In_3_d2 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Sn_3_d2-N_R_d1w-B_3 @atom:Sn_3_d2 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Sn_3_d3-N_R_d1w-B_3 @atom:Sn_3_d3 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Sb_3_d2-N_R_d1w-B_3 @atom:Sb_3_d2 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Sb_3_d3-N_R_d1w-B_3 @atom:Sb_3_d3 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Sb_3_d4-N_R_d1w-B_3 @atom:Sb_3_d4 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Te_3_d1-N_R_d1w-B_3 @atom:Te_3_d1 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Te_3_d2-N_R_d1w-B_3 @atom:Te_3_d2 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Te_3_d3-N_R_d1w-B_3 @atom:Te_3_d3 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Te_3_d5-N_R_d1w-B_3 @atom:Te_3_d5 @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Na-N_R_d1w-B_3 @atom:Na @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Ca-N_R_d1w-B_3 @atom:Ca @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Fe-N_R_d1w-B_3 @atom:Fe @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Zn-N_R_d1w-B_3 @atom:Zn @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Hw-N_R_d1w-B_3 @atom:H* @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:C_3w-N_R_d1w-B_3 @atom:C_3* @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:C_1w-N_R_d1w-B_3 @atom:C_1* @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:N_3w-N_R_d1w-B_3 @atom:N_3* @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:N_1w-N_R_d1w-B_3 @atom:N_1* @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:O_3w-N_R_d1w-B_3 @atom:O_3* @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:O_1w-N_R_d1w-B_3 @atom:O_1* @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:Fw-N_R_d1w-B_3 @atom:F* @atom:N_R_d1* @atom:B_3 @atom:* @dihedral:B_3-N_R_d1w-Al_3_d1 @atom:B_3 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Cl-N_R_d1w-Al_3_d1 @atom:Cl @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Br-N_R_d1w-Al_3_d1 @atom:Br @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:I-N_R_d1w-Al_3_d1 @atom:I @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d1-N_R_d1w-Al_3_d1 @atom:Al_3_d1 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d2-N_R_d1w-Al_3_d1 @atom:Al_3_d2 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Si_3-N_R_d1w-Al_3_d1 @atom:Si_3 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:P_3_d2-N_R_d1w-Al_3_d1 @atom:P_3_d2 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:P_3_d3-N_R_d1w-Al_3_d1 @atom:P_3_d3 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:P_3_d4-N_R_d1w-Al_3_d1 @atom:P_3_d4 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:S_3-N_R_d1w-Al_3_d1 @atom:S_3 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Ga_3-N_R_d1w-Al_3_d1 @atom:Ga_3 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Al_3_d1 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Al_3_d1 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Al_3_d1 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:As_3_d1-N_R_d1w-Al_3_d1 @atom:As_3_d1 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:As_3_d2-N_R_d1w-Al_3_d1 @atom:As_3_d2 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:As_3_d3-N_R_d1w-Al_3_d1 @atom:As_3_d3 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:As_3_d4-N_R_d1w-Al_3_d1 @atom:As_3_d4 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d1-N_R_d1w-Al_3_d1 @atom:Se_3_d1 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d2-N_R_d1w-Al_3_d1 @atom:Se_3_d2 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d3-N_R_d1w-Al_3_d1 @atom:Se_3_d3 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d5-N_R_d1w-Al_3_d1 @atom:Se_3_d5 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:In_3_d1-N_R_d1w-Al_3_d1 @atom:In_3_d1 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:In_3_d2-N_R_d1w-Al_3_d1 @atom:In_3_d2 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Al_3_d1 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Al_3_d1 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Al_3_d1 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Al_3_d1 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Al_3_d1 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d1-N_R_d1w-Al_3_d1 @atom:Te_3_d1 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d2-N_R_d1w-Al_3_d1 @atom:Te_3_d2 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d3-N_R_d1w-Al_3_d1 @atom:Te_3_d3 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d5-N_R_d1w-Al_3_d1 @atom:Te_3_d5 @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Na-N_R_d1w-Al_3_d1 @atom:Na @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Ca-N_R_d1w-Al_3_d1 @atom:Ca @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Fe-N_R_d1w-Al_3_d1 @atom:Fe @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Zn-N_R_d1w-Al_3_d1 @atom:Zn @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Hw-N_R_d1w-Al_3_d1 @atom:H* @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:C_3w-N_R_d1w-Al_3_d1 @atom:C_3* @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:C_1w-N_R_d1w-Al_3_d1 @atom:C_1* @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:N_3w-N_R_d1w-Al_3_d1 @atom:N_3* @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:N_1w-N_R_d1w-Al_3_d1 @atom:N_1* @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:O_3w-N_R_d1w-Al_3_d1 @atom:O_3* @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:O_1w-N_R_d1w-Al_3_d1 @atom:O_1* @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:Fw-N_R_d1w-Al_3_d1 @atom:F* @atom:N_R_d1* @atom:Al_3_d1 @atom:* @dihedral:B_3-N_R_d1w-Al_3_d2 @atom:B_3 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Cl-N_R_d1w-Al_3_d2 @atom:Cl @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Br-N_R_d1w-Al_3_d2 @atom:Br @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:I-N_R_d1w-Al_3_d2 @atom:I @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d1-N_R_d1w-Al_3_d2 @atom:Al_3_d1 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d2-N_R_d1w-Al_3_d2 @atom:Al_3_d2 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Si_3-N_R_d1w-Al_3_d2 @atom:Si_3 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:P_3_d2-N_R_d1w-Al_3_d2 @atom:P_3_d2 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:P_3_d3-N_R_d1w-Al_3_d2 @atom:P_3_d3 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:P_3_d4-N_R_d1w-Al_3_d2 @atom:P_3_d4 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:S_3-N_R_d1w-Al_3_d2 @atom:S_3 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Ga_3-N_R_d1w-Al_3_d2 @atom:Ga_3 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Al_3_d2 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Al_3_d2 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Al_3_d2 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:As_3_d1-N_R_d1w-Al_3_d2 @atom:As_3_d1 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:As_3_d2-N_R_d1w-Al_3_d2 @atom:As_3_d2 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:As_3_d3-N_R_d1w-Al_3_d2 @atom:As_3_d3 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:As_3_d4-N_R_d1w-Al_3_d2 @atom:As_3_d4 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d1-N_R_d1w-Al_3_d2 @atom:Se_3_d1 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d2-N_R_d1w-Al_3_d2 @atom:Se_3_d2 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d3-N_R_d1w-Al_3_d2 @atom:Se_3_d3 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d5-N_R_d1w-Al_3_d2 @atom:Se_3_d5 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:In_3_d1-N_R_d1w-Al_3_d2 @atom:In_3_d1 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:In_3_d2-N_R_d1w-Al_3_d2 @atom:In_3_d2 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Al_3_d2 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Al_3_d2 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Al_3_d2 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Al_3_d2 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Al_3_d2 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d1-N_R_d1w-Al_3_d2 @atom:Te_3_d1 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d2-N_R_d1w-Al_3_d2 @atom:Te_3_d2 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d3-N_R_d1w-Al_3_d2 @atom:Te_3_d3 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d5-N_R_d1w-Al_3_d2 @atom:Te_3_d5 @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Na-N_R_d1w-Al_3_d2 @atom:Na @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Ca-N_R_d1w-Al_3_d2 @atom:Ca @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Fe-N_R_d1w-Al_3_d2 @atom:Fe @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Zn-N_R_d1w-Al_3_d2 @atom:Zn @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Hw-N_R_d1w-Al_3_d2 @atom:H* @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:C_3w-N_R_d1w-Al_3_d2 @atom:C_3* @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:C_1w-N_R_d1w-Al_3_d2 @atom:C_1* @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:N_3w-N_R_d1w-Al_3_d2 @atom:N_3* @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:N_1w-N_R_d1w-Al_3_d2 @atom:N_1* @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:O_3w-N_R_d1w-Al_3_d2 @atom:O_3* @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:O_1w-N_R_d1w-Al_3_d2 @atom:O_1* @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:Fw-N_R_d1w-Al_3_d2 @atom:F* @atom:N_R_d1* @atom:Al_3_d2 @atom:* @dihedral:B_3-N_R_d1w-Si_3 @atom:B_3 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Cl-N_R_d1w-Si_3 @atom:Cl @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Br-N_R_d1w-Si_3 @atom:Br @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:I-N_R_d1w-Si_3 @atom:I @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Al_3_d1-N_R_d1w-Si_3 @atom:Al_3_d1 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Al_3_d2-N_R_d1w-Si_3 @atom:Al_3_d2 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Si_3-N_R_d1w-Si_3 @atom:Si_3 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:P_3_d2-N_R_d1w-Si_3 @atom:P_3_d2 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:P_3_d3-N_R_d1w-Si_3 @atom:P_3_d3 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:P_3_d4-N_R_d1w-Si_3 @atom:P_3_d4 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:S_3-N_R_d1w-Si_3 @atom:S_3 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Ga_3-N_R_d1w-Si_3 @atom:Ga_3 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Si_3 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Si_3 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Si_3 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:As_3_d1-N_R_d1w-Si_3 @atom:As_3_d1 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:As_3_d2-N_R_d1w-Si_3 @atom:As_3_d2 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:As_3_d3-N_R_d1w-Si_3 @atom:As_3_d3 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:As_3_d4-N_R_d1w-Si_3 @atom:As_3_d4 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Se_3_d1-N_R_d1w-Si_3 @atom:Se_3_d1 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Se_3_d2-N_R_d1w-Si_3 @atom:Se_3_d2 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Se_3_d3-N_R_d1w-Si_3 @atom:Se_3_d3 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Se_3_d5-N_R_d1w-Si_3 @atom:Se_3_d5 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:In_3_d1-N_R_d1w-Si_3 @atom:In_3_d1 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:In_3_d2-N_R_d1w-Si_3 @atom:In_3_d2 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Si_3 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Si_3 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Si_3 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Si_3 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Si_3 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Te_3_d1-N_R_d1w-Si_3 @atom:Te_3_d1 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Te_3_d2-N_R_d1w-Si_3 @atom:Te_3_d2 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Te_3_d3-N_R_d1w-Si_3 @atom:Te_3_d3 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Te_3_d5-N_R_d1w-Si_3 @atom:Te_3_d5 @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Na-N_R_d1w-Si_3 @atom:Na @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Ca-N_R_d1w-Si_3 @atom:Ca @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Fe-N_R_d1w-Si_3 @atom:Fe @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Zn-N_R_d1w-Si_3 @atom:Zn @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Hw-N_R_d1w-Si_3 @atom:H* @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:C_3w-N_R_d1w-Si_3 @atom:C_3* @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:C_1w-N_R_d1w-Si_3 @atom:C_1* @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:N_3w-N_R_d1w-Si_3 @atom:N_3* @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:N_1w-N_R_d1w-Si_3 @atom:N_1* @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:O_3w-N_R_d1w-Si_3 @atom:O_3* @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:O_1w-N_R_d1w-Si_3 @atom:O_1* @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:Fw-N_R_d1w-Si_3 @atom:F* @atom:N_R_d1* @atom:Si_3 @atom:* @dihedral:B_3-N_R_d1w-P_3_d2 @atom:B_3 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Cl-N_R_d1w-P_3_d2 @atom:Cl @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Br-N_R_d1w-P_3_d2 @atom:Br @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:I-N_R_d1w-P_3_d2 @atom:I @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Al_3_d1-N_R_d1w-P_3_d2 @atom:Al_3_d1 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Al_3_d2-N_R_d1w-P_3_d2 @atom:Al_3_d2 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Si_3-N_R_d1w-P_3_d2 @atom:Si_3 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:P_3_d2-N_R_d1w-P_3_d2 @atom:P_3_d2 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:P_3_d3-N_R_d1w-P_3_d2 @atom:P_3_d3 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:P_3_d4-N_R_d1w-P_3_d2 @atom:P_3_d4 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:S_3-N_R_d1w-P_3_d2 @atom:S_3 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Ga_3-N_R_d1w-P_3_d2 @atom:Ga_3 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d1-N_R_d1w-P_3_d2 @atom:Ge_3_d1 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d2-N_R_d1w-P_3_d2 @atom:Ge_3_d2 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d3-N_R_d1w-P_3_d2 @atom:Ge_3_d3 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:As_3_d1-N_R_d1w-P_3_d2 @atom:As_3_d1 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:As_3_d2-N_R_d1w-P_3_d2 @atom:As_3_d2 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:As_3_d3-N_R_d1w-P_3_d2 @atom:As_3_d3 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:As_3_d4-N_R_d1w-P_3_d2 @atom:As_3_d4 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Se_3_d1-N_R_d1w-P_3_d2 @atom:Se_3_d1 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Se_3_d2-N_R_d1w-P_3_d2 @atom:Se_3_d2 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Se_3_d3-N_R_d1w-P_3_d2 @atom:Se_3_d3 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Se_3_d5-N_R_d1w-P_3_d2 @atom:Se_3_d5 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:In_3_d1-N_R_d1w-P_3_d2 @atom:In_3_d1 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:In_3_d2-N_R_d1w-P_3_d2 @atom:In_3_d2 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d2-N_R_d1w-P_3_d2 @atom:Sn_3_d2 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d3-N_R_d1w-P_3_d2 @atom:Sn_3_d3 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d2-N_R_d1w-P_3_d2 @atom:Sb_3_d2 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d3-N_R_d1w-P_3_d2 @atom:Sb_3_d3 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d4-N_R_d1w-P_3_d2 @atom:Sb_3_d4 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Te_3_d1-N_R_d1w-P_3_d2 @atom:Te_3_d1 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Te_3_d2-N_R_d1w-P_3_d2 @atom:Te_3_d2 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Te_3_d3-N_R_d1w-P_3_d2 @atom:Te_3_d3 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Te_3_d5-N_R_d1w-P_3_d2 @atom:Te_3_d5 @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Na-N_R_d1w-P_3_d2 @atom:Na @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Ca-N_R_d1w-P_3_d2 @atom:Ca @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Fe-N_R_d1w-P_3_d2 @atom:Fe @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Zn-N_R_d1w-P_3_d2 @atom:Zn @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Hw-N_R_d1w-P_3_d2 @atom:H* @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:C_3w-N_R_d1w-P_3_d2 @atom:C_3* @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:C_1w-N_R_d1w-P_3_d2 @atom:C_1* @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:N_3w-N_R_d1w-P_3_d2 @atom:N_3* @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:N_1w-N_R_d1w-P_3_d2 @atom:N_1* @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:O_3w-N_R_d1w-P_3_d2 @atom:O_3* @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:O_1w-N_R_d1w-P_3_d2 @atom:O_1* @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:Fw-N_R_d1w-P_3_d2 @atom:F* @atom:N_R_d1* @atom:P_3_d2 @atom:* @dihedral:B_3-N_R_d1w-P_3_d3 @atom:B_3 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Cl-N_R_d1w-P_3_d3 @atom:Cl @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Br-N_R_d1w-P_3_d3 @atom:Br @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:I-N_R_d1w-P_3_d3 @atom:I @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Al_3_d1-N_R_d1w-P_3_d3 @atom:Al_3_d1 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Al_3_d2-N_R_d1w-P_3_d3 @atom:Al_3_d2 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Si_3-N_R_d1w-P_3_d3 @atom:Si_3 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:P_3_d2-N_R_d1w-P_3_d3 @atom:P_3_d2 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:P_3_d3-N_R_d1w-P_3_d3 @atom:P_3_d3 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:P_3_d4-N_R_d1w-P_3_d3 @atom:P_3_d4 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:S_3-N_R_d1w-P_3_d3 @atom:S_3 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Ga_3-N_R_d1w-P_3_d3 @atom:Ga_3 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d1-N_R_d1w-P_3_d3 @atom:Ge_3_d1 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d2-N_R_d1w-P_3_d3 @atom:Ge_3_d2 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d3-N_R_d1w-P_3_d3 @atom:Ge_3_d3 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:As_3_d1-N_R_d1w-P_3_d3 @atom:As_3_d1 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:As_3_d2-N_R_d1w-P_3_d3 @atom:As_3_d2 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:As_3_d3-N_R_d1w-P_3_d3 @atom:As_3_d3 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:As_3_d4-N_R_d1w-P_3_d3 @atom:As_3_d4 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Se_3_d1-N_R_d1w-P_3_d3 @atom:Se_3_d1 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Se_3_d2-N_R_d1w-P_3_d3 @atom:Se_3_d2 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Se_3_d3-N_R_d1w-P_3_d3 @atom:Se_3_d3 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Se_3_d5-N_R_d1w-P_3_d3 @atom:Se_3_d5 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:In_3_d1-N_R_d1w-P_3_d3 @atom:In_3_d1 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:In_3_d2-N_R_d1w-P_3_d3 @atom:In_3_d2 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d2-N_R_d1w-P_3_d3 @atom:Sn_3_d2 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d3-N_R_d1w-P_3_d3 @atom:Sn_3_d3 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d2-N_R_d1w-P_3_d3 @atom:Sb_3_d2 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d3-N_R_d1w-P_3_d3 @atom:Sb_3_d3 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d4-N_R_d1w-P_3_d3 @atom:Sb_3_d4 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Te_3_d1-N_R_d1w-P_3_d3 @atom:Te_3_d1 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Te_3_d2-N_R_d1w-P_3_d3 @atom:Te_3_d2 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Te_3_d3-N_R_d1w-P_3_d3 @atom:Te_3_d3 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Te_3_d5-N_R_d1w-P_3_d3 @atom:Te_3_d5 @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Na-N_R_d1w-P_3_d3 @atom:Na @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Ca-N_R_d1w-P_3_d3 @atom:Ca @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Fe-N_R_d1w-P_3_d3 @atom:Fe @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Zn-N_R_d1w-P_3_d3 @atom:Zn @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Hw-N_R_d1w-P_3_d3 @atom:H* @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:C_3w-N_R_d1w-P_3_d3 @atom:C_3* @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:C_1w-N_R_d1w-P_3_d3 @atom:C_1* @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:N_3w-N_R_d1w-P_3_d3 @atom:N_3* @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:N_1w-N_R_d1w-P_3_d3 @atom:N_1* @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:O_3w-N_R_d1w-P_3_d3 @atom:O_3* @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:O_1w-N_R_d1w-P_3_d3 @atom:O_1* @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:Fw-N_R_d1w-P_3_d3 @atom:F* @atom:N_R_d1* @atom:P_3_d3 @atom:* @dihedral:B_3-N_R_d1w-P_3_d4 @atom:B_3 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Cl-N_R_d1w-P_3_d4 @atom:Cl @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Br-N_R_d1w-P_3_d4 @atom:Br @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:I-N_R_d1w-P_3_d4 @atom:I @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Al_3_d1-N_R_d1w-P_3_d4 @atom:Al_3_d1 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Al_3_d2-N_R_d1w-P_3_d4 @atom:Al_3_d2 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Si_3-N_R_d1w-P_3_d4 @atom:Si_3 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:P_3_d2-N_R_d1w-P_3_d4 @atom:P_3_d2 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:P_3_d3-N_R_d1w-P_3_d4 @atom:P_3_d3 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:P_3_d4-N_R_d1w-P_3_d4 @atom:P_3_d4 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:S_3-N_R_d1w-P_3_d4 @atom:S_3 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Ga_3-N_R_d1w-P_3_d4 @atom:Ga_3 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d1-N_R_d1w-P_3_d4 @atom:Ge_3_d1 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d2-N_R_d1w-P_3_d4 @atom:Ge_3_d2 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d3-N_R_d1w-P_3_d4 @atom:Ge_3_d3 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:As_3_d1-N_R_d1w-P_3_d4 @atom:As_3_d1 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:As_3_d2-N_R_d1w-P_3_d4 @atom:As_3_d2 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:As_3_d3-N_R_d1w-P_3_d4 @atom:As_3_d3 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:As_3_d4-N_R_d1w-P_3_d4 @atom:As_3_d4 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Se_3_d1-N_R_d1w-P_3_d4 @atom:Se_3_d1 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Se_3_d2-N_R_d1w-P_3_d4 @atom:Se_3_d2 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Se_3_d3-N_R_d1w-P_3_d4 @atom:Se_3_d3 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Se_3_d5-N_R_d1w-P_3_d4 @atom:Se_3_d5 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:In_3_d1-N_R_d1w-P_3_d4 @atom:In_3_d1 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:In_3_d2-N_R_d1w-P_3_d4 @atom:In_3_d2 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d2-N_R_d1w-P_3_d4 @atom:Sn_3_d2 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d3-N_R_d1w-P_3_d4 @atom:Sn_3_d3 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d2-N_R_d1w-P_3_d4 @atom:Sb_3_d2 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d3-N_R_d1w-P_3_d4 @atom:Sb_3_d3 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d4-N_R_d1w-P_3_d4 @atom:Sb_3_d4 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Te_3_d1-N_R_d1w-P_3_d4 @atom:Te_3_d1 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Te_3_d2-N_R_d1w-P_3_d4 @atom:Te_3_d2 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Te_3_d3-N_R_d1w-P_3_d4 @atom:Te_3_d3 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Te_3_d5-N_R_d1w-P_3_d4 @atom:Te_3_d5 @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Na-N_R_d1w-P_3_d4 @atom:Na @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Ca-N_R_d1w-P_3_d4 @atom:Ca @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Fe-N_R_d1w-P_3_d4 @atom:Fe @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Zn-N_R_d1w-P_3_d4 @atom:Zn @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Hw-N_R_d1w-P_3_d4 @atom:H* @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:C_3w-N_R_d1w-P_3_d4 @atom:C_3* @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:C_1w-N_R_d1w-P_3_d4 @atom:C_1* @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:N_3w-N_R_d1w-P_3_d4 @atom:N_3* @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:N_1w-N_R_d1w-P_3_d4 @atom:N_1* @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:O_3w-N_R_d1w-P_3_d4 @atom:O_3* @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:O_1w-N_R_d1w-P_3_d4 @atom:O_1* @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:Fw-N_R_d1w-P_3_d4 @atom:F* @atom:N_R_d1* @atom:P_3_d4 @atom:* @dihedral:B_3-N_R_d1w-S_3 @atom:B_3 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Cl-N_R_d1w-S_3 @atom:Cl @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Br-N_R_d1w-S_3 @atom:Br @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:I-N_R_d1w-S_3 @atom:I @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Al_3_d1-N_R_d1w-S_3 @atom:Al_3_d1 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Al_3_d2-N_R_d1w-S_3 @atom:Al_3_d2 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Si_3-N_R_d1w-S_3 @atom:Si_3 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:P_3_d2-N_R_d1w-S_3 @atom:P_3_d2 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:P_3_d3-N_R_d1w-S_3 @atom:P_3_d3 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:P_3_d4-N_R_d1w-S_3 @atom:P_3_d4 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:S_3-N_R_d1w-S_3 @atom:S_3 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Ga_3-N_R_d1w-S_3 @atom:Ga_3 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Ge_3_d1-N_R_d1w-S_3 @atom:Ge_3_d1 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Ge_3_d2-N_R_d1w-S_3 @atom:Ge_3_d2 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Ge_3_d3-N_R_d1w-S_3 @atom:Ge_3_d3 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:As_3_d1-N_R_d1w-S_3 @atom:As_3_d1 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:As_3_d2-N_R_d1w-S_3 @atom:As_3_d2 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:As_3_d3-N_R_d1w-S_3 @atom:As_3_d3 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:As_3_d4-N_R_d1w-S_3 @atom:As_3_d4 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Se_3_d1-N_R_d1w-S_3 @atom:Se_3_d1 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Se_3_d2-N_R_d1w-S_3 @atom:Se_3_d2 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Se_3_d3-N_R_d1w-S_3 @atom:Se_3_d3 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Se_3_d5-N_R_d1w-S_3 @atom:Se_3_d5 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:In_3_d1-N_R_d1w-S_3 @atom:In_3_d1 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:In_3_d2-N_R_d1w-S_3 @atom:In_3_d2 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Sn_3_d2-N_R_d1w-S_3 @atom:Sn_3_d2 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Sn_3_d3-N_R_d1w-S_3 @atom:Sn_3_d3 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Sb_3_d2-N_R_d1w-S_3 @atom:Sb_3_d2 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Sb_3_d3-N_R_d1w-S_3 @atom:Sb_3_d3 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Sb_3_d4-N_R_d1w-S_3 @atom:Sb_3_d4 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Te_3_d1-N_R_d1w-S_3 @atom:Te_3_d1 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Te_3_d2-N_R_d1w-S_3 @atom:Te_3_d2 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Te_3_d3-N_R_d1w-S_3 @atom:Te_3_d3 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Te_3_d5-N_R_d1w-S_3 @atom:Te_3_d5 @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Na-N_R_d1w-S_3 @atom:Na @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Ca-N_R_d1w-S_3 @atom:Ca @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Fe-N_R_d1w-S_3 @atom:Fe @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Zn-N_R_d1w-S_3 @atom:Zn @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Hw-N_R_d1w-S_3 @atom:H* @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:C_3w-N_R_d1w-S_3 @atom:C_3* @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:C_1w-N_R_d1w-S_3 @atom:C_1* @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:N_3w-N_R_d1w-S_3 @atom:N_3* @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:N_1w-N_R_d1w-S_3 @atom:N_1* @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:O_3w-N_R_d1w-S_3 @atom:O_3* @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:O_1w-N_R_d1w-S_3 @atom:O_1* @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:Fw-N_R_d1w-S_3 @atom:F* @atom:N_R_d1* @atom:S_3 @atom:* @dihedral:B_3-N_R_d1w-Ga_3 @atom:B_3 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Cl-N_R_d1w-Ga_3 @atom:Cl @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Br-N_R_d1w-Ga_3 @atom:Br @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:I-N_R_d1w-Ga_3 @atom:I @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Al_3_d1-N_R_d1w-Ga_3 @atom:Al_3_d1 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Al_3_d2-N_R_d1w-Ga_3 @atom:Al_3_d2 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Si_3-N_R_d1w-Ga_3 @atom:Si_3 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:P_3_d2-N_R_d1w-Ga_3 @atom:P_3_d2 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:P_3_d3-N_R_d1w-Ga_3 @atom:P_3_d3 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:P_3_d4-N_R_d1w-Ga_3 @atom:P_3_d4 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:S_3-N_R_d1w-Ga_3 @atom:S_3 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Ga_3-N_R_d1w-Ga_3 @atom:Ga_3 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Ga_3 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Ga_3 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Ga_3 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:As_3_d1-N_R_d1w-Ga_3 @atom:As_3_d1 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:As_3_d2-N_R_d1w-Ga_3 @atom:As_3_d2 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:As_3_d3-N_R_d1w-Ga_3 @atom:As_3_d3 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:As_3_d4-N_R_d1w-Ga_3 @atom:As_3_d4 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Se_3_d1-N_R_d1w-Ga_3 @atom:Se_3_d1 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Se_3_d2-N_R_d1w-Ga_3 @atom:Se_3_d2 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Se_3_d3-N_R_d1w-Ga_3 @atom:Se_3_d3 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Se_3_d5-N_R_d1w-Ga_3 @atom:Se_3_d5 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:In_3_d1-N_R_d1w-Ga_3 @atom:In_3_d1 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:In_3_d2-N_R_d1w-Ga_3 @atom:In_3_d2 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Ga_3 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Ga_3 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Ga_3 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Ga_3 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Ga_3 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Te_3_d1-N_R_d1w-Ga_3 @atom:Te_3_d1 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Te_3_d2-N_R_d1w-Ga_3 @atom:Te_3_d2 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Te_3_d3-N_R_d1w-Ga_3 @atom:Te_3_d3 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Te_3_d5-N_R_d1w-Ga_3 @atom:Te_3_d5 @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Na-N_R_d1w-Ga_3 @atom:Na @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Ca-N_R_d1w-Ga_3 @atom:Ca @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Fe-N_R_d1w-Ga_3 @atom:Fe @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Zn-N_R_d1w-Ga_3 @atom:Zn @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Hw-N_R_d1w-Ga_3 @atom:H* @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:C_3w-N_R_d1w-Ga_3 @atom:C_3* @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:C_1w-N_R_d1w-Ga_3 @atom:C_1* @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:N_3w-N_R_d1w-Ga_3 @atom:N_3* @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:N_1w-N_R_d1w-Ga_3 @atom:N_1* @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:O_3w-N_R_d1w-Ga_3 @atom:O_3* @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:O_1w-N_R_d1w-Ga_3 @atom:O_1* @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:Fw-N_R_d1w-Ga_3 @atom:F* @atom:N_R_d1* @atom:Ga_3 @atom:* @dihedral:B_3-N_R_d1w-Ge_3_d1 @atom:B_3 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Cl-N_R_d1w-Ge_3_d1 @atom:Cl @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Br-N_R_d1w-Ge_3_d1 @atom:Br @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:I-N_R_d1w-Ge_3_d1 @atom:I @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d1-N_R_d1w-Ge_3_d1 @atom:Al_3_d1 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d2-N_R_d1w-Ge_3_d1 @atom:Al_3_d2 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Si_3-N_R_d1w-Ge_3_d1 @atom:Si_3 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d2-N_R_d1w-Ge_3_d1 @atom:P_3_d2 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d3-N_R_d1w-Ge_3_d1 @atom:P_3_d3 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d4-N_R_d1w-Ge_3_d1 @atom:P_3_d4 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:S_3-N_R_d1w-Ge_3_d1 @atom:S_3 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Ga_3-N_R_d1w-Ge_3_d1 @atom:Ga_3 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Ge_3_d1 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Ge_3_d1 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Ge_3_d1 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d1-N_R_d1w-Ge_3_d1 @atom:As_3_d1 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d2-N_R_d1w-Ge_3_d1 @atom:As_3_d2 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d3-N_R_d1w-Ge_3_d1 @atom:As_3_d3 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d4-N_R_d1w-Ge_3_d1 @atom:As_3_d4 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d1-N_R_d1w-Ge_3_d1 @atom:Se_3_d1 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d2-N_R_d1w-Ge_3_d1 @atom:Se_3_d2 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d3-N_R_d1w-Ge_3_d1 @atom:Se_3_d3 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d5-N_R_d1w-Ge_3_d1 @atom:Se_3_d5 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d1-N_R_d1w-Ge_3_d1 @atom:In_3_d1 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d2-N_R_d1w-Ge_3_d1 @atom:In_3_d2 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Ge_3_d1 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Ge_3_d1 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Ge_3_d1 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Ge_3_d1 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Ge_3_d1 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d1-N_R_d1w-Ge_3_d1 @atom:Te_3_d1 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d2-N_R_d1w-Ge_3_d1 @atom:Te_3_d2 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d3-N_R_d1w-Ge_3_d1 @atom:Te_3_d3 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d5-N_R_d1w-Ge_3_d1 @atom:Te_3_d5 @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Na-N_R_d1w-Ge_3_d1 @atom:Na @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Ca-N_R_d1w-Ge_3_d1 @atom:Ca @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Fe-N_R_d1w-Ge_3_d1 @atom:Fe @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Zn-N_R_d1w-Ge_3_d1 @atom:Zn @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Hw-N_R_d1w-Ge_3_d1 @atom:H* @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:C_3w-N_R_d1w-Ge_3_d1 @atom:C_3* @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:C_1w-N_R_d1w-Ge_3_d1 @atom:C_1* @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:N_3w-N_R_d1w-Ge_3_d1 @atom:N_3* @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:N_1w-N_R_d1w-Ge_3_d1 @atom:N_1* @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:O_3w-N_R_d1w-Ge_3_d1 @atom:O_3* @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:O_1w-N_R_d1w-Ge_3_d1 @atom:O_1* @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:Fw-N_R_d1w-Ge_3_d1 @atom:F* @atom:N_R_d1* @atom:Ge_3_d1 @atom:* @dihedral:B_3-N_R_d1w-Ge_3_d2 @atom:B_3 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Cl-N_R_d1w-Ge_3_d2 @atom:Cl @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Br-N_R_d1w-Ge_3_d2 @atom:Br @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:I-N_R_d1w-Ge_3_d2 @atom:I @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d1-N_R_d1w-Ge_3_d2 @atom:Al_3_d1 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d2-N_R_d1w-Ge_3_d2 @atom:Al_3_d2 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Si_3-N_R_d1w-Ge_3_d2 @atom:Si_3 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d2-N_R_d1w-Ge_3_d2 @atom:P_3_d2 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d3-N_R_d1w-Ge_3_d2 @atom:P_3_d3 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d4-N_R_d1w-Ge_3_d2 @atom:P_3_d4 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:S_3-N_R_d1w-Ge_3_d2 @atom:S_3 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Ga_3-N_R_d1w-Ge_3_d2 @atom:Ga_3 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Ge_3_d2 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Ge_3_d2 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Ge_3_d2 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d1-N_R_d1w-Ge_3_d2 @atom:As_3_d1 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d2-N_R_d1w-Ge_3_d2 @atom:As_3_d2 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d3-N_R_d1w-Ge_3_d2 @atom:As_3_d3 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d4-N_R_d1w-Ge_3_d2 @atom:As_3_d4 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d1-N_R_d1w-Ge_3_d2 @atom:Se_3_d1 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d2-N_R_d1w-Ge_3_d2 @atom:Se_3_d2 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d3-N_R_d1w-Ge_3_d2 @atom:Se_3_d3 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d5-N_R_d1w-Ge_3_d2 @atom:Se_3_d5 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d1-N_R_d1w-Ge_3_d2 @atom:In_3_d1 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d2-N_R_d1w-Ge_3_d2 @atom:In_3_d2 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Ge_3_d2 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Ge_3_d2 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Ge_3_d2 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Ge_3_d2 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Ge_3_d2 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d1-N_R_d1w-Ge_3_d2 @atom:Te_3_d1 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d2-N_R_d1w-Ge_3_d2 @atom:Te_3_d2 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d3-N_R_d1w-Ge_3_d2 @atom:Te_3_d3 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d5-N_R_d1w-Ge_3_d2 @atom:Te_3_d5 @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Na-N_R_d1w-Ge_3_d2 @atom:Na @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Ca-N_R_d1w-Ge_3_d2 @atom:Ca @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Fe-N_R_d1w-Ge_3_d2 @atom:Fe @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Zn-N_R_d1w-Ge_3_d2 @atom:Zn @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Hw-N_R_d1w-Ge_3_d2 @atom:H* @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:C_3w-N_R_d1w-Ge_3_d2 @atom:C_3* @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:C_1w-N_R_d1w-Ge_3_d2 @atom:C_1* @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:N_3w-N_R_d1w-Ge_3_d2 @atom:N_3* @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:N_1w-N_R_d1w-Ge_3_d2 @atom:N_1* @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:O_3w-N_R_d1w-Ge_3_d2 @atom:O_3* @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:O_1w-N_R_d1w-Ge_3_d2 @atom:O_1* @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:Fw-N_R_d1w-Ge_3_d2 @atom:F* @atom:N_R_d1* @atom:Ge_3_d2 @atom:* @dihedral:B_3-N_R_d1w-Ge_3_d3 @atom:B_3 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Cl-N_R_d1w-Ge_3_d3 @atom:Cl @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Br-N_R_d1w-Ge_3_d3 @atom:Br @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:I-N_R_d1w-Ge_3_d3 @atom:I @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d1-N_R_d1w-Ge_3_d3 @atom:Al_3_d1 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d2-N_R_d1w-Ge_3_d3 @atom:Al_3_d2 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Si_3-N_R_d1w-Ge_3_d3 @atom:Si_3 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d2-N_R_d1w-Ge_3_d3 @atom:P_3_d2 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d3-N_R_d1w-Ge_3_d3 @atom:P_3_d3 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d4-N_R_d1w-Ge_3_d3 @atom:P_3_d4 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:S_3-N_R_d1w-Ge_3_d3 @atom:S_3 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Ga_3-N_R_d1w-Ge_3_d3 @atom:Ga_3 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Ge_3_d3 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Ge_3_d3 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Ge_3_d3 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d1-N_R_d1w-Ge_3_d3 @atom:As_3_d1 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d2-N_R_d1w-Ge_3_d3 @atom:As_3_d2 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d3-N_R_d1w-Ge_3_d3 @atom:As_3_d3 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d4-N_R_d1w-Ge_3_d3 @atom:As_3_d4 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d1-N_R_d1w-Ge_3_d3 @atom:Se_3_d1 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d2-N_R_d1w-Ge_3_d3 @atom:Se_3_d2 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d3-N_R_d1w-Ge_3_d3 @atom:Se_3_d3 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d5-N_R_d1w-Ge_3_d3 @atom:Se_3_d5 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d1-N_R_d1w-Ge_3_d3 @atom:In_3_d1 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d2-N_R_d1w-Ge_3_d3 @atom:In_3_d2 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Ge_3_d3 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Ge_3_d3 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Ge_3_d3 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Ge_3_d3 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Ge_3_d3 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d1-N_R_d1w-Ge_3_d3 @atom:Te_3_d1 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d2-N_R_d1w-Ge_3_d3 @atom:Te_3_d2 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d3-N_R_d1w-Ge_3_d3 @atom:Te_3_d3 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d5-N_R_d1w-Ge_3_d3 @atom:Te_3_d5 @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Na-N_R_d1w-Ge_3_d3 @atom:Na @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Ca-N_R_d1w-Ge_3_d3 @atom:Ca @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Fe-N_R_d1w-Ge_3_d3 @atom:Fe @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Zn-N_R_d1w-Ge_3_d3 @atom:Zn @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Hw-N_R_d1w-Ge_3_d3 @atom:H* @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:C_3w-N_R_d1w-Ge_3_d3 @atom:C_3* @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:C_1w-N_R_d1w-Ge_3_d3 @atom:C_1* @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:N_3w-N_R_d1w-Ge_3_d3 @atom:N_3* @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:N_1w-N_R_d1w-Ge_3_d3 @atom:N_1* @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:O_3w-N_R_d1w-Ge_3_d3 @atom:O_3* @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:O_1w-N_R_d1w-Ge_3_d3 @atom:O_1* @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:Fw-N_R_d1w-Ge_3_d3 @atom:F* @atom:N_R_d1* @atom:Ge_3_d3 @atom:* @dihedral:B_3-N_R_d1w-As_3_d1 @atom:B_3 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Cl-N_R_d1w-As_3_d1 @atom:Cl @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Br-N_R_d1w-As_3_d1 @atom:Br @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:I-N_R_d1w-As_3_d1 @atom:I @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Al_3_d1-N_R_d1w-As_3_d1 @atom:Al_3_d1 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Al_3_d2-N_R_d1w-As_3_d1 @atom:Al_3_d2 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Si_3-N_R_d1w-As_3_d1 @atom:Si_3 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:P_3_d2-N_R_d1w-As_3_d1 @atom:P_3_d2 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:P_3_d3-N_R_d1w-As_3_d1 @atom:P_3_d3 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:P_3_d4-N_R_d1w-As_3_d1 @atom:P_3_d4 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:S_3-N_R_d1w-As_3_d1 @atom:S_3 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Ga_3-N_R_d1w-As_3_d1 @atom:Ga_3 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d1-N_R_d1w-As_3_d1 @atom:Ge_3_d1 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d2-N_R_d1w-As_3_d1 @atom:Ge_3_d2 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d3-N_R_d1w-As_3_d1 @atom:Ge_3_d3 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:As_3_d1-N_R_d1w-As_3_d1 @atom:As_3_d1 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:As_3_d2-N_R_d1w-As_3_d1 @atom:As_3_d2 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:As_3_d3-N_R_d1w-As_3_d1 @atom:As_3_d3 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:As_3_d4-N_R_d1w-As_3_d1 @atom:As_3_d4 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Se_3_d1-N_R_d1w-As_3_d1 @atom:Se_3_d1 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Se_3_d2-N_R_d1w-As_3_d1 @atom:Se_3_d2 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Se_3_d3-N_R_d1w-As_3_d1 @atom:Se_3_d3 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Se_3_d5-N_R_d1w-As_3_d1 @atom:Se_3_d5 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:In_3_d1-N_R_d1w-As_3_d1 @atom:In_3_d1 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:In_3_d2-N_R_d1w-As_3_d1 @atom:In_3_d2 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d2-N_R_d1w-As_3_d1 @atom:Sn_3_d2 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d3-N_R_d1w-As_3_d1 @atom:Sn_3_d3 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d2-N_R_d1w-As_3_d1 @atom:Sb_3_d2 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d3-N_R_d1w-As_3_d1 @atom:Sb_3_d3 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d4-N_R_d1w-As_3_d1 @atom:Sb_3_d4 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Te_3_d1-N_R_d1w-As_3_d1 @atom:Te_3_d1 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Te_3_d2-N_R_d1w-As_3_d1 @atom:Te_3_d2 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Te_3_d3-N_R_d1w-As_3_d1 @atom:Te_3_d3 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Te_3_d5-N_R_d1w-As_3_d1 @atom:Te_3_d5 @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Na-N_R_d1w-As_3_d1 @atom:Na @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Ca-N_R_d1w-As_3_d1 @atom:Ca @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Fe-N_R_d1w-As_3_d1 @atom:Fe @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Zn-N_R_d1w-As_3_d1 @atom:Zn @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Hw-N_R_d1w-As_3_d1 @atom:H* @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:C_3w-N_R_d1w-As_3_d1 @atom:C_3* @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:C_1w-N_R_d1w-As_3_d1 @atom:C_1* @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:N_3w-N_R_d1w-As_3_d1 @atom:N_3* @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:N_1w-N_R_d1w-As_3_d1 @atom:N_1* @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:O_3w-N_R_d1w-As_3_d1 @atom:O_3* @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:O_1w-N_R_d1w-As_3_d1 @atom:O_1* @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:Fw-N_R_d1w-As_3_d1 @atom:F* @atom:N_R_d1* @atom:As_3_d1 @atom:* @dihedral:B_3-N_R_d1w-As_3_d2 @atom:B_3 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Cl-N_R_d1w-As_3_d2 @atom:Cl @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Br-N_R_d1w-As_3_d2 @atom:Br @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:I-N_R_d1w-As_3_d2 @atom:I @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Al_3_d1-N_R_d1w-As_3_d2 @atom:Al_3_d1 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Al_3_d2-N_R_d1w-As_3_d2 @atom:Al_3_d2 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Si_3-N_R_d1w-As_3_d2 @atom:Si_3 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:P_3_d2-N_R_d1w-As_3_d2 @atom:P_3_d2 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:P_3_d3-N_R_d1w-As_3_d2 @atom:P_3_d3 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:P_3_d4-N_R_d1w-As_3_d2 @atom:P_3_d4 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:S_3-N_R_d1w-As_3_d2 @atom:S_3 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Ga_3-N_R_d1w-As_3_d2 @atom:Ga_3 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d1-N_R_d1w-As_3_d2 @atom:Ge_3_d1 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d2-N_R_d1w-As_3_d2 @atom:Ge_3_d2 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d3-N_R_d1w-As_3_d2 @atom:Ge_3_d3 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:As_3_d1-N_R_d1w-As_3_d2 @atom:As_3_d1 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:As_3_d2-N_R_d1w-As_3_d2 @atom:As_3_d2 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:As_3_d3-N_R_d1w-As_3_d2 @atom:As_3_d3 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:As_3_d4-N_R_d1w-As_3_d2 @atom:As_3_d4 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Se_3_d1-N_R_d1w-As_3_d2 @atom:Se_3_d1 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Se_3_d2-N_R_d1w-As_3_d2 @atom:Se_3_d2 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Se_3_d3-N_R_d1w-As_3_d2 @atom:Se_3_d3 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Se_3_d5-N_R_d1w-As_3_d2 @atom:Se_3_d5 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:In_3_d1-N_R_d1w-As_3_d2 @atom:In_3_d1 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:In_3_d2-N_R_d1w-As_3_d2 @atom:In_3_d2 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d2-N_R_d1w-As_3_d2 @atom:Sn_3_d2 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d3-N_R_d1w-As_3_d2 @atom:Sn_3_d3 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d2-N_R_d1w-As_3_d2 @atom:Sb_3_d2 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d3-N_R_d1w-As_3_d2 @atom:Sb_3_d3 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d4-N_R_d1w-As_3_d2 @atom:Sb_3_d4 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Te_3_d1-N_R_d1w-As_3_d2 @atom:Te_3_d1 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Te_3_d2-N_R_d1w-As_3_d2 @atom:Te_3_d2 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Te_3_d3-N_R_d1w-As_3_d2 @atom:Te_3_d3 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Te_3_d5-N_R_d1w-As_3_d2 @atom:Te_3_d5 @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Na-N_R_d1w-As_3_d2 @atom:Na @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Ca-N_R_d1w-As_3_d2 @atom:Ca @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Fe-N_R_d1w-As_3_d2 @atom:Fe @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Zn-N_R_d1w-As_3_d2 @atom:Zn @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Hw-N_R_d1w-As_3_d2 @atom:H* @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:C_3w-N_R_d1w-As_3_d2 @atom:C_3* @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:C_1w-N_R_d1w-As_3_d2 @atom:C_1* @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:N_3w-N_R_d1w-As_3_d2 @atom:N_3* @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:N_1w-N_R_d1w-As_3_d2 @atom:N_1* @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:O_3w-N_R_d1w-As_3_d2 @atom:O_3* @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:O_1w-N_R_d1w-As_3_d2 @atom:O_1* @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:Fw-N_R_d1w-As_3_d2 @atom:F* @atom:N_R_d1* @atom:As_3_d2 @atom:* @dihedral:B_3-N_R_d1w-As_3_d3 @atom:B_3 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Cl-N_R_d1w-As_3_d3 @atom:Cl @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Br-N_R_d1w-As_3_d3 @atom:Br @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:I-N_R_d1w-As_3_d3 @atom:I @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Al_3_d1-N_R_d1w-As_3_d3 @atom:Al_3_d1 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Al_3_d2-N_R_d1w-As_3_d3 @atom:Al_3_d2 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Si_3-N_R_d1w-As_3_d3 @atom:Si_3 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:P_3_d2-N_R_d1w-As_3_d3 @atom:P_3_d2 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:P_3_d3-N_R_d1w-As_3_d3 @atom:P_3_d3 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:P_3_d4-N_R_d1w-As_3_d3 @atom:P_3_d4 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:S_3-N_R_d1w-As_3_d3 @atom:S_3 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Ga_3-N_R_d1w-As_3_d3 @atom:Ga_3 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d1-N_R_d1w-As_3_d3 @atom:Ge_3_d1 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d2-N_R_d1w-As_3_d3 @atom:Ge_3_d2 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d3-N_R_d1w-As_3_d3 @atom:Ge_3_d3 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:As_3_d1-N_R_d1w-As_3_d3 @atom:As_3_d1 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:As_3_d2-N_R_d1w-As_3_d3 @atom:As_3_d2 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:As_3_d3-N_R_d1w-As_3_d3 @atom:As_3_d3 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:As_3_d4-N_R_d1w-As_3_d3 @atom:As_3_d4 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Se_3_d1-N_R_d1w-As_3_d3 @atom:Se_3_d1 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Se_3_d2-N_R_d1w-As_3_d3 @atom:Se_3_d2 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Se_3_d3-N_R_d1w-As_3_d3 @atom:Se_3_d3 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Se_3_d5-N_R_d1w-As_3_d3 @atom:Se_3_d5 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:In_3_d1-N_R_d1w-As_3_d3 @atom:In_3_d1 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:In_3_d2-N_R_d1w-As_3_d3 @atom:In_3_d2 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d2-N_R_d1w-As_3_d3 @atom:Sn_3_d2 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d3-N_R_d1w-As_3_d3 @atom:Sn_3_d3 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d2-N_R_d1w-As_3_d3 @atom:Sb_3_d2 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d3-N_R_d1w-As_3_d3 @atom:Sb_3_d3 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d4-N_R_d1w-As_3_d3 @atom:Sb_3_d4 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Te_3_d1-N_R_d1w-As_3_d3 @atom:Te_3_d1 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Te_3_d2-N_R_d1w-As_3_d3 @atom:Te_3_d2 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Te_3_d3-N_R_d1w-As_3_d3 @atom:Te_3_d3 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Te_3_d5-N_R_d1w-As_3_d3 @atom:Te_3_d5 @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Na-N_R_d1w-As_3_d3 @atom:Na @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Ca-N_R_d1w-As_3_d3 @atom:Ca @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Fe-N_R_d1w-As_3_d3 @atom:Fe @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Zn-N_R_d1w-As_3_d3 @atom:Zn @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Hw-N_R_d1w-As_3_d3 @atom:H* @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:C_3w-N_R_d1w-As_3_d3 @atom:C_3* @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:C_1w-N_R_d1w-As_3_d3 @atom:C_1* @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:N_3w-N_R_d1w-As_3_d3 @atom:N_3* @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:N_1w-N_R_d1w-As_3_d3 @atom:N_1* @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:O_3w-N_R_d1w-As_3_d3 @atom:O_3* @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:O_1w-N_R_d1w-As_3_d3 @atom:O_1* @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:Fw-N_R_d1w-As_3_d3 @atom:F* @atom:N_R_d1* @atom:As_3_d3 @atom:* @dihedral:B_3-N_R_d1w-As_3_d4 @atom:B_3 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Cl-N_R_d1w-As_3_d4 @atom:Cl @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Br-N_R_d1w-As_3_d4 @atom:Br @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:I-N_R_d1w-As_3_d4 @atom:I @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Al_3_d1-N_R_d1w-As_3_d4 @atom:Al_3_d1 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Al_3_d2-N_R_d1w-As_3_d4 @atom:Al_3_d2 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Si_3-N_R_d1w-As_3_d4 @atom:Si_3 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:P_3_d2-N_R_d1w-As_3_d4 @atom:P_3_d2 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:P_3_d3-N_R_d1w-As_3_d4 @atom:P_3_d3 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:P_3_d4-N_R_d1w-As_3_d4 @atom:P_3_d4 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:S_3-N_R_d1w-As_3_d4 @atom:S_3 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Ga_3-N_R_d1w-As_3_d4 @atom:Ga_3 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d1-N_R_d1w-As_3_d4 @atom:Ge_3_d1 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d2-N_R_d1w-As_3_d4 @atom:Ge_3_d2 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d3-N_R_d1w-As_3_d4 @atom:Ge_3_d3 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:As_3_d1-N_R_d1w-As_3_d4 @atom:As_3_d1 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:As_3_d2-N_R_d1w-As_3_d4 @atom:As_3_d2 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:As_3_d3-N_R_d1w-As_3_d4 @atom:As_3_d3 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:As_3_d4-N_R_d1w-As_3_d4 @atom:As_3_d4 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Se_3_d1-N_R_d1w-As_3_d4 @atom:Se_3_d1 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Se_3_d2-N_R_d1w-As_3_d4 @atom:Se_3_d2 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Se_3_d3-N_R_d1w-As_3_d4 @atom:Se_3_d3 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Se_3_d5-N_R_d1w-As_3_d4 @atom:Se_3_d5 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:In_3_d1-N_R_d1w-As_3_d4 @atom:In_3_d1 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:In_3_d2-N_R_d1w-As_3_d4 @atom:In_3_d2 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d2-N_R_d1w-As_3_d4 @atom:Sn_3_d2 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d3-N_R_d1w-As_3_d4 @atom:Sn_3_d3 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d2-N_R_d1w-As_3_d4 @atom:Sb_3_d2 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d3-N_R_d1w-As_3_d4 @atom:Sb_3_d3 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d4-N_R_d1w-As_3_d4 @atom:Sb_3_d4 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Te_3_d1-N_R_d1w-As_3_d4 @atom:Te_3_d1 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Te_3_d2-N_R_d1w-As_3_d4 @atom:Te_3_d2 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Te_3_d3-N_R_d1w-As_3_d4 @atom:Te_3_d3 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Te_3_d5-N_R_d1w-As_3_d4 @atom:Te_3_d5 @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Na-N_R_d1w-As_3_d4 @atom:Na @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Ca-N_R_d1w-As_3_d4 @atom:Ca @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Fe-N_R_d1w-As_3_d4 @atom:Fe @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Zn-N_R_d1w-As_3_d4 @atom:Zn @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Hw-N_R_d1w-As_3_d4 @atom:H* @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:C_3w-N_R_d1w-As_3_d4 @atom:C_3* @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:C_1w-N_R_d1w-As_3_d4 @atom:C_1* @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:N_3w-N_R_d1w-As_3_d4 @atom:N_3* @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:N_1w-N_R_d1w-As_3_d4 @atom:N_1* @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:O_3w-N_R_d1w-As_3_d4 @atom:O_3* @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:O_1w-N_R_d1w-As_3_d4 @atom:O_1* @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:Fw-N_R_d1w-As_3_d4 @atom:F* @atom:N_R_d1* @atom:As_3_d4 @atom:* @dihedral:B_3-N_R_d1w-Se_3_d1 @atom:B_3 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Cl-N_R_d1w-Se_3_d1 @atom:Cl @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Br-N_R_d1w-Se_3_d1 @atom:Br @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:I-N_R_d1w-Se_3_d1 @atom:I @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d1-N_R_d1w-Se_3_d1 @atom:Al_3_d1 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d2-N_R_d1w-Se_3_d1 @atom:Al_3_d2 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Si_3-N_R_d1w-Se_3_d1 @atom:Si_3 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:P_3_d2-N_R_d1w-Se_3_d1 @atom:P_3_d2 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:P_3_d3-N_R_d1w-Se_3_d1 @atom:P_3_d3 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:P_3_d4-N_R_d1w-Se_3_d1 @atom:P_3_d4 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:S_3-N_R_d1w-Se_3_d1 @atom:S_3 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Ga_3-N_R_d1w-Se_3_d1 @atom:Ga_3 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Se_3_d1 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Se_3_d1 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Se_3_d1 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:As_3_d1-N_R_d1w-Se_3_d1 @atom:As_3_d1 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:As_3_d2-N_R_d1w-Se_3_d1 @atom:As_3_d2 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:As_3_d3-N_R_d1w-Se_3_d1 @atom:As_3_d3 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:As_3_d4-N_R_d1w-Se_3_d1 @atom:As_3_d4 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d1-N_R_d1w-Se_3_d1 @atom:Se_3_d1 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d2-N_R_d1w-Se_3_d1 @atom:Se_3_d2 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d3-N_R_d1w-Se_3_d1 @atom:Se_3_d3 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d5-N_R_d1w-Se_3_d1 @atom:Se_3_d5 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:In_3_d1-N_R_d1w-Se_3_d1 @atom:In_3_d1 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:In_3_d2-N_R_d1w-Se_3_d1 @atom:In_3_d2 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Se_3_d1 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Se_3_d1 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Se_3_d1 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Se_3_d1 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Se_3_d1 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d1-N_R_d1w-Se_3_d1 @atom:Te_3_d1 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d2-N_R_d1w-Se_3_d1 @atom:Te_3_d2 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d3-N_R_d1w-Se_3_d1 @atom:Te_3_d3 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d5-N_R_d1w-Se_3_d1 @atom:Te_3_d5 @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Na-N_R_d1w-Se_3_d1 @atom:Na @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Ca-N_R_d1w-Se_3_d1 @atom:Ca @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Fe-N_R_d1w-Se_3_d1 @atom:Fe @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Zn-N_R_d1w-Se_3_d1 @atom:Zn @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Hw-N_R_d1w-Se_3_d1 @atom:H* @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:C_3w-N_R_d1w-Se_3_d1 @atom:C_3* @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:C_1w-N_R_d1w-Se_3_d1 @atom:C_1* @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:N_3w-N_R_d1w-Se_3_d1 @atom:N_3* @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:N_1w-N_R_d1w-Se_3_d1 @atom:N_1* @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:O_3w-N_R_d1w-Se_3_d1 @atom:O_3* @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:O_1w-N_R_d1w-Se_3_d1 @atom:O_1* @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:Fw-N_R_d1w-Se_3_d1 @atom:F* @atom:N_R_d1* @atom:Se_3_d1 @atom:* @dihedral:B_3-N_R_d1w-Se_3_d2 @atom:B_3 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Cl-N_R_d1w-Se_3_d2 @atom:Cl @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Br-N_R_d1w-Se_3_d2 @atom:Br @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:I-N_R_d1w-Se_3_d2 @atom:I @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d1-N_R_d1w-Se_3_d2 @atom:Al_3_d1 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d2-N_R_d1w-Se_3_d2 @atom:Al_3_d2 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Si_3-N_R_d1w-Se_3_d2 @atom:Si_3 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:P_3_d2-N_R_d1w-Se_3_d2 @atom:P_3_d2 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:P_3_d3-N_R_d1w-Se_3_d2 @atom:P_3_d3 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:P_3_d4-N_R_d1w-Se_3_d2 @atom:P_3_d4 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:S_3-N_R_d1w-Se_3_d2 @atom:S_3 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Ga_3-N_R_d1w-Se_3_d2 @atom:Ga_3 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Se_3_d2 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Se_3_d2 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Se_3_d2 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:As_3_d1-N_R_d1w-Se_3_d2 @atom:As_3_d1 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:As_3_d2-N_R_d1w-Se_3_d2 @atom:As_3_d2 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:As_3_d3-N_R_d1w-Se_3_d2 @atom:As_3_d3 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:As_3_d4-N_R_d1w-Se_3_d2 @atom:As_3_d4 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d1-N_R_d1w-Se_3_d2 @atom:Se_3_d1 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d2-N_R_d1w-Se_3_d2 @atom:Se_3_d2 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d3-N_R_d1w-Se_3_d2 @atom:Se_3_d3 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d5-N_R_d1w-Se_3_d2 @atom:Se_3_d5 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:In_3_d1-N_R_d1w-Se_3_d2 @atom:In_3_d1 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:In_3_d2-N_R_d1w-Se_3_d2 @atom:In_3_d2 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Se_3_d2 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Se_3_d2 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Se_3_d2 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Se_3_d2 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Se_3_d2 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d1-N_R_d1w-Se_3_d2 @atom:Te_3_d1 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d2-N_R_d1w-Se_3_d2 @atom:Te_3_d2 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d3-N_R_d1w-Se_3_d2 @atom:Te_3_d3 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d5-N_R_d1w-Se_3_d2 @atom:Te_3_d5 @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Na-N_R_d1w-Se_3_d2 @atom:Na @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Ca-N_R_d1w-Se_3_d2 @atom:Ca @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Fe-N_R_d1w-Se_3_d2 @atom:Fe @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Zn-N_R_d1w-Se_3_d2 @atom:Zn @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Hw-N_R_d1w-Se_3_d2 @atom:H* @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:C_3w-N_R_d1w-Se_3_d2 @atom:C_3* @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:C_1w-N_R_d1w-Se_3_d2 @atom:C_1* @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:N_3w-N_R_d1w-Se_3_d2 @atom:N_3* @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:N_1w-N_R_d1w-Se_3_d2 @atom:N_1* @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:O_3w-N_R_d1w-Se_3_d2 @atom:O_3* @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:O_1w-N_R_d1w-Se_3_d2 @atom:O_1* @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:Fw-N_R_d1w-Se_3_d2 @atom:F* @atom:N_R_d1* @atom:Se_3_d2 @atom:* @dihedral:B_3-N_R_d1w-Se_3_d3 @atom:B_3 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Cl-N_R_d1w-Se_3_d3 @atom:Cl @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Br-N_R_d1w-Se_3_d3 @atom:Br @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:I-N_R_d1w-Se_3_d3 @atom:I @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d1-N_R_d1w-Se_3_d3 @atom:Al_3_d1 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d2-N_R_d1w-Se_3_d3 @atom:Al_3_d2 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Si_3-N_R_d1w-Se_3_d3 @atom:Si_3 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:P_3_d2-N_R_d1w-Se_3_d3 @atom:P_3_d2 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:P_3_d3-N_R_d1w-Se_3_d3 @atom:P_3_d3 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:P_3_d4-N_R_d1w-Se_3_d3 @atom:P_3_d4 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:S_3-N_R_d1w-Se_3_d3 @atom:S_3 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Ga_3-N_R_d1w-Se_3_d3 @atom:Ga_3 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Se_3_d3 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Se_3_d3 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Se_3_d3 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:As_3_d1-N_R_d1w-Se_3_d3 @atom:As_3_d1 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:As_3_d2-N_R_d1w-Se_3_d3 @atom:As_3_d2 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:As_3_d3-N_R_d1w-Se_3_d3 @atom:As_3_d3 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:As_3_d4-N_R_d1w-Se_3_d3 @atom:As_3_d4 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d1-N_R_d1w-Se_3_d3 @atom:Se_3_d1 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d2-N_R_d1w-Se_3_d3 @atom:Se_3_d2 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d3-N_R_d1w-Se_3_d3 @atom:Se_3_d3 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d5-N_R_d1w-Se_3_d3 @atom:Se_3_d5 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:In_3_d1-N_R_d1w-Se_3_d3 @atom:In_3_d1 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:In_3_d2-N_R_d1w-Se_3_d3 @atom:In_3_d2 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Se_3_d3 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Se_3_d3 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Se_3_d3 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Se_3_d3 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Se_3_d3 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d1-N_R_d1w-Se_3_d3 @atom:Te_3_d1 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d2-N_R_d1w-Se_3_d3 @atom:Te_3_d2 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d3-N_R_d1w-Se_3_d3 @atom:Te_3_d3 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d5-N_R_d1w-Se_3_d3 @atom:Te_3_d5 @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Na-N_R_d1w-Se_3_d3 @atom:Na @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Ca-N_R_d1w-Se_3_d3 @atom:Ca @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Fe-N_R_d1w-Se_3_d3 @atom:Fe @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Zn-N_R_d1w-Se_3_d3 @atom:Zn @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Hw-N_R_d1w-Se_3_d3 @atom:H* @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:C_3w-N_R_d1w-Se_3_d3 @atom:C_3* @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:C_1w-N_R_d1w-Se_3_d3 @atom:C_1* @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:N_3w-N_R_d1w-Se_3_d3 @atom:N_3* @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:N_1w-N_R_d1w-Se_3_d3 @atom:N_1* @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:O_3w-N_R_d1w-Se_3_d3 @atom:O_3* @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:O_1w-N_R_d1w-Se_3_d3 @atom:O_1* @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:Fw-N_R_d1w-Se_3_d3 @atom:F* @atom:N_R_d1* @atom:Se_3_d3 @atom:* @dihedral:B_3-N_R_d1w-Se_3_d5 @atom:B_3 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Cl-N_R_d1w-Se_3_d5 @atom:Cl @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Br-N_R_d1w-Se_3_d5 @atom:Br @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:I-N_R_d1w-Se_3_d5 @atom:I @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d1-N_R_d1w-Se_3_d5 @atom:Al_3_d1 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d2-N_R_d1w-Se_3_d5 @atom:Al_3_d2 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Si_3-N_R_d1w-Se_3_d5 @atom:Si_3 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:P_3_d2-N_R_d1w-Se_3_d5 @atom:P_3_d2 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:P_3_d3-N_R_d1w-Se_3_d5 @atom:P_3_d3 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:P_3_d4-N_R_d1w-Se_3_d5 @atom:P_3_d4 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:S_3-N_R_d1w-Se_3_d5 @atom:S_3 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Ga_3-N_R_d1w-Se_3_d5 @atom:Ga_3 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Se_3_d5 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Se_3_d5 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Se_3_d5 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:As_3_d1-N_R_d1w-Se_3_d5 @atom:As_3_d1 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:As_3_d2-N_R_d1w-Se_3_d5 @atom:As_3_d2 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:As_3_d3-N_R_d1w-Se_3_d5 @atom:As_3_d3 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:As_3_d4-N_R_d1w-Se_3_d5 @atom:As_3_d4 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d1-N_R_d1w-Se_3_d5 @atom:Se_3_d1 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d2-N_R_d1w-Se_3_d5 @atom:Se_3_d2 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d3-N_R_d1w-Se_3_d5 @atom:Se_3_d3 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d5-N_R_d1w-Se_3_d5 @atom:Se_3_d5 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:In_3_d1-N_R_d1w-Se_3_d5 @atom:In_3_d1 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:In_3_d2-N_R_d1w-Se_3_d5 @atom:In_3_d2 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Se_3_d5 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Se_3_d5 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Se_3_d5 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Se_3_d5 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Se_3_d5 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d1-N_R_d1w-Se_3_d5 @atom:Te_3_d1 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d2-N_R_d1w-Se_3_d5 @atom:Te_3_d2 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d3-N_R_d1w-Se_3_d5 @atom:Te_3_d3 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d5-N_R_d1w-Se_3_d5 @atom:Te_3_d5 @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Na-N_R_d1w-Se_3_d5 @atom:Na @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Ca-N_R_d1w-Se_3_d5 @atom:Ca @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Fe-N_R_d1w-Se_3_d5 @atom:Fe @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Zn-N_R_d1w-Se_3_d5 @atom:Zn @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Hw-N_R_d1w-Se_3_d5 @atom:H* @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:C_3w-N_R_d1w-Se_3_d5 @atom:C_3* @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:C_1w-N_R_d1w-Se_3_d5 @atom:C_1* @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:N_3w-N_R_d1w-Se_3_d5 @atom:N_3* @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:N_1w-N_R_d1w-Se_3_d5 @atom:N_1* @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:O_3w-N_R_d1w-Se_3_d5 @atom:O_3* @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:O_1w-N_R_d1w-Se_3_d5 @atom:O_1* @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:Fw-N_R_d1w-Se_3_d5 @atom:F* @atom:N_R_d1* @atom:Se_3_d5 @atom:* @dihedral:B_3-N_R_d1w-In_3_d1 @atom:B_3 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Cl-N_R_d1w-In_3_d1 @atom:Cl @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Br-N_R_d1w-In_3_d1 @atom:Br @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:I-N_R_d1w-In_3_d1 @atom:I @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Al_3_d1-N_R_d1w-In_3_d1 @atom:Al_3_d1 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Al_3_d2-N_R_d1w-In_3_d1 @atom:Al_3_d2 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Si_3-N_R_d1w-In_3_d1 @atom:Si_3 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:P_3_d2-N_R_d1w-In_3_d1 @atom:P_3_d2 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:P_3_d3-N_R_d1w-In_3_d1 @atom:P_3_d3 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:P_3_d4-N_R_d1w-In_3_d1 @atom:P_3_d4 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:S_3-N_R_d1w-In_3_d1 @atom:S_3 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Ga_3-N_R_d1w-In_3_d1 @atom:Ga_3 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d1-N_R_d1w-In_3_d1 @atom:Ge_3_d1 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d2-N_R_d1w-In_3_d1 @atom:Ge_3_d2 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d3-N_R_d1w-In_3_d1 @atom:Ge_3_d3 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:As_3_d1-N_R_d1w-In_3_d1 @atom:As_3_d1 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:As_3_d2-N_R_d1w-In_3_d1 @atom:As_3_d2 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:As_3_d3-N_R_d1w-In_3_d1 @atom:As_3_d3 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:As_3_d4-N_R_d1w-In_3_d1 @atom:As_3_d4 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Se_3_d1-N_R_d1w-In_3_d1 @atom:Se_3_d1 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Se_3_d2-N_R_d1w-In_3_d1 @atom:Se_3_d2 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Se_3_d3-N_R_d1w-In_3_d1 @atom:Se_3_d3 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Se_3_d5-N_R_d1w-In_3_d1 @atom:Se_3_d5 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:In_3_d1-N_R_d1w-In_3_d1 @atom:In_3_d1 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:In_3_d2-N_R_d1w-In_3_d1 @atom:In_3_d2 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d2-N_R_d1w-In_3_d1 @atom:Sn_3_d2 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d3-N_R_d1w-In_3_d1 @atom:Sn_3_d3 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d2-N_R_d1w-In_3_d1 @atom:Sb_3_d2 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d3-N_R_d1w-In_3_d1 @atom:Sb_3_d3 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d4-N_R_d1w-In_3_d1 @atom:Sb_3_d4 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Te_3_d1-N_R_d1w-In_3_d1 @atom:Te_3_d1 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Te_3_d2-N_R_d1w-In_3_d1 @atom:Te_3_d2 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Te_3_d3-N_R_d1w-In_3_d1 @atom:Te_3_d3 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Te_3_d5-N_R_d1w-In_3_d1 @atom:Te_3_d5 @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Na-N_R_d1w-In_3_d1 @atom:Na @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Ca-N_R_d1w-In_3_d1 @atom:Ca @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Fe-N_R_d1w-In_3_d1 @atom:Fe @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Zn-N_R_d1w-In_3_d1 @atom:Zn @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Hw-N_R_d1w-In_3_d1 @atom:H* @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:C_3w-N_R_d1w-In_3_d1 @atom:C_3* @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:C_1w-N_R_d1w-In_3_d1 @atom:C_1* @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:N_3w-N_R_d1w-In_3_d1 @atom:N_3* @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:N_1w-N_R_d1w-In_3_d1 @atom:N_1* @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:O_3w-N_R_d1w-In_3_d1 @atom:O_3* @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:O_1w-N_R_d1w-In_3_d1 @atom:O_1* @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:Fw-N_R_d1w-In_3_d1 @atom:F* @atom:N_R_d1* @atom:In_3_d1 @atom:* @dihedral:B_3-N_R_d1w-In_3_d2 @atom:B_3 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Cl-N_R_d1w-In_3_d2 @atom:Cl @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Br-N_R_d1w-In_3_d2 @atom:Br @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:I-N_R_d1w-In_3_d2 @atom:I @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Al_3_d1-N_R_d1w-In_3_d2 @atom:Al_3_d1 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Al_3_d2-N_R_d1w-In_3_d2 @atom:Al_3_d2 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Si_3-N_R_d1w-In_3_d2 @atom:Si_3 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:P_3_d2-N_R_d1w-In_3_d2 @atom:P_3_d2 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:P_3_d3-N_R_d1w-In_3_d2 @atom:P_3_d3 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:P_3_d4-N_R_d1w-In_3_d2 @atom:P_3_d4 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:S_3-N_R_d1w-In_3_d2 @atom:S_3 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Ga_3-N_R_d1w-In_3_d2 @atom:Ga_3 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d1-N_R_d1w-In_3_d2 @atom:Ge_3_d1 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d2-N_R_d1w-In_3_d2 @atom:Ge_3_d2 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d3-N_R_d1w-In_3_d2 @atom:Ge_3_d3 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:As_3_d1-N_R_d1w-In_3_d2 @atom:As_3_d1 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:As_3_d2-N_R_d1w-In_3_d2 @atom:As_3_d2 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:As_3_d3-N_R_d1w-In_3_d2 @atom:As_3_d3 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:As_3_d4-N_R_d1w-In_3_d2 @atom:As_3_d4 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Se_3_d1-N_R_d1w-In_3_d2 @atom:Se_3_d1 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Se_3_d2-N_R_d1w-In_3_d2 @atom:Se_3_d2 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Se_3_d3-N_R_d1w-In_3_d2 @atom:Se_3_d3 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Se_3_d5-N_R_d1w-In_3_d2 @atom:Se_3_d5 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:In_3_d1-N_R_d1w-In_3_d2 @atom:In_3_d1 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:In_3_d2-N_R_d1w-In_3_d2 @atom:In_3_d2 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d2-N_R_d1w-In_3_d2 @atom:Sn_3_d2 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d3-N_R_d1w-In_3_d2 @atom:Sn_3_d3 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d2-N_R_d1w-In_3_d2 @atom:Sb_3_d2 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d3-N_R_d1w-In_3_d2 @atom:Sb_3_d3 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d4-N_R_d1w-In_3_d2 @atom:Sb_3_d4 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Te_3_d1-N_R_d1w-In_3_d2 @atom:Te_3_d1 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Te_3_d2-N_R_d1w-In_3_d2 @atom:Te_3_d2 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Te_3_d3-N_R_d1w-In_3_d2 @atom:Te_3_d3 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Te_3_d5-N_R_d1w-In_3_d2 @atom:Te_3_d5 @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Na-N_R_d1w-In_3_d2 @atom:Na @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Ca-N_R_d1w-In_3_d2 @atom:Ca @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Fe-N_R_d1w-In_3_d2 @atom:Fe @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Zn-N_R_d1w-In_3_d2 @atom:Zn @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Hw-N_R_d1w-In_3_d2 @atom:H* @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:C_3w-N_R_d1w-In_3_d2 @atom:C_3* @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:C_1w-N_R_d1w-In_3_d2 @atom:C_1* @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:N_3w-N_R_d1w-In_3_d2 @atom:N_3* @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:N_1w-N_R_d1w-In_3_d2 @atom:N_1* @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:O_3w-N_R_d1w-In_3_d2 @atom:O_3* @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:O_1w-N_R_d1w-In_3_d2 @atom:O_1* @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:Fw-N_R_d1w-In_3_d2 @atom:F* @atom:N_R_d1* @atom:In_3_d2 @atom:* @dihedral:B_3-N_R_d1w-Sn_3_d2 @atom:B_3 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Cl-N_R_d1w-Sn_3_d2 @atom:Cl @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Br-N_R_d1w-Sn_3_d2 @atom:Br @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:I-N_R_d1w-Sn_3_d2 @atom:I @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d1-N_R_d1w-Sn_3_d2 @atom:Al_3_d1 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d2-N_R_d1w-Sn_3_d2 @atom:Al_3_d2 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Si_3-N_R_d1w-Sn_3_d2 @atom:Si_3 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d2-N_R_d1w-Sn_3_d2 @atom:P_3_d2 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d3-N_R_d1w-Sn_3_d2 @atom:P_3_d3 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d4-N_R_d1w-Sn_3_d2 @atom:P_3_d4 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:S_3-N_R_d1w-Sn_3_d2 @atom:S_3 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Ga_3-N_R_d1w-Sn_3_d2 @atom:Ga_3 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Sn_3_d2 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Sn_3_d2 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Sn_3_d2 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d1-N_R_d1w-Sn_3_d2 @atom:As_3_d1 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d2-N_R_d1w-Sn_3_d2 @atom:As_3_d2 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d3-N_R_d1w-Sn_3_d2 @atom:As_3_d3 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d4-N_R_d1w-Sn_3_d2 @atom:As_3_d4 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d1-N_R_d1w-Sn_3_d2 @atom:Se_3_d1 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d2-N_R_d1w-Sn_3_d2 @atom:Se_3_d2 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d3-N_R_d1w-Sn_3_d2 @atom:Se_3_d3 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d5-N_R_d1w-Sn_3_d2 @atom:Se_3_d5 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d1-N_R_d1w-Sn_3_d2 @atom:In_3_d1 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d2-N_R_d1w-Sn_3_d2 @atom:In_3_d2 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Sn_3_d2 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Sn_3_d2 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Sn_3_d2 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Sn_3_d2 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Sn_3_d2 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d1-N_R_d1w-Sn_3_d2 @atom:Te_3_d1 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d2-N_R_d1w-Sn_3_d2 @atom:Te_3_d2 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d3-N_R_d1w-Sn_3_d2 @atom:Te_3_d3 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d5-N_R_d1w-Sn_3_d2 @atom:Te_3_d5 @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Na-N_R_d1w-Sn_3_d2 @atom:Na @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Ca-N_R_d1w-Sn_3_d2 @atom:Ca @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Fe-N_R_d1w-Sn_3_d2 @atom:Fe @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Zn-N_R_d1w-Sn_3_d2 @atom:Zn @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Hw-N_R_d1w-Sn_3_d2 @atom:H* @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:C_3w-N_R_d1w-Sn_3_d2 @atom:C_3* @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:C_1w-N_R_d1w-Sn_3_d2 @atom:C_1* @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:N_3w-N_R_d1w-Sn_3_d2 @atom:N_3* @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:N_1w-N_R_d1w-Sn_3_d2 @atom:N_1* @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:O_3w-N_R_d1w-Sn_3_d2 @atom:O_3* @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:O_1w-N_R_d1w-Sn_3_d2 @atom:O_1* @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:Fw-N_R_d1w-Sn_3_d2 @atom:F* @atom:N_R_d1* @atom:Sn_3_d2 @atom:* @dihedral:B_3-N_R_d1w-Sn_3_d3 @atom:B_3 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Cl-N_R_d1w-Sn_3_d3 @atom:Cl @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Br-N_R_d1w-Sn_3_d3 @atom:Br @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:I-N_R_d1w-Sn_3_d3 @atom:I @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d1-N_R_d1w-Sn_3_d3 @atom:Al_3_d1 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d2-N_R_d1w-Sn_3_d3 @atom:Al_3_d2 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Si_3-N_R_d1w-Sn_3_d3 @atom:Si_3 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d2-N_R_d1w-Sn_3_d3 @atom:P_3_d2 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d3-N_R_d1w-Sn_3_d3 @atom:P_3_d3 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d4-N_R_d1w-Sn_3_d3 @atom:P_3_d4 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:S_3-N_R_d1w-Sn_3_d3 @atom:S_3 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Ga_3-N_R_d1w-Sn_3_d3 @atom:Ga_3 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Sn_3_d3 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Sn_3_d3 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Sn_3_d3 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d1-N_R_d1w-Sn_3_d3 @atom:As_3_d1 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d2-N_R_d1w-Sn_3_d3 @atom:As_3_d2 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d3-N_R_d1w-Sn_3_d3 @atom:As_3_d3 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d4-N_R_d1w-Sn_3_d3 @atom:As_3_d4 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d1-N_R_d1w-Sn_3_d3 @atom:Se_3_d1 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d2-N_R_d1w-Sn_3_d3 @atom:Se_3_d2 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d3-N_R_d1w-Sn_3_d3 @atom:Se_3_d3 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d5-N_R_d1w-Sn_3_d3 @atom:Se_3_d5 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d1-N_R_d1w-Sn_3_d3 @atom:In_3_d1 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d2-N_R_d1w-Sn_3_d3 @atom:In_3_d2 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Sn_3_d3 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Sn_3_d3 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Sn_3_d3 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Sn_3_d3 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Sn_3_d3 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d1-N_R_d1w-Sn_3_d3 @atom:Te_3_d1 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d2-N_R_d1w-Sn_3_d3 @atom:Te_3_d2 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d3-N_R_d1w-Sn_3_d3 @atom:Te_3_d3 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d5-N_R_d1w-Sn_3_d3 @atom:Te_3_d5 @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Na-N_R_d1w-Sn_3_d3 @atom:Na @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Ca-N_R_d1w-Sn_3_d3 @atom:Ca @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Fe-N_R_d1w-Sn_3_d3 @atom:Fe @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Zn-N_R_d1w-Sn_3_d3 @atom:Zn @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Hw-N_R_d1w-Sn_3_d3 @atom:H* @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:C_3w-N_R_d1w-Sn_3_d3 @atom:C_3* @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:C_1w-N_R_d1w-Sn_3_d3 @atom:C_1* @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:N_3w-N_R_d1w-Sn_3_d3 @atom:N_3* @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:N_1w-N_R_d1w-Sn_3_d3 @atom:N_1* @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:O_3w-N_R_d1w-Sn_3_d3 @atom:O_3* @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:O_1w-N_R_d1w-Sn_3_d3 @atom:O_1* @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:Fw-N_R_d1w-Sn_3_d3 @atom:F* @atom:N_R_d1* @atom:Sn_3_d3 @atom:* @dihedral:B_3-N_R_d1w-Sb_3_d2 @atom:B_3 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Cl-N_R_d1w-Sb_3_d2 @atom:Cl @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Br-N_R_d1w-Sb_3_d2 @atom:Br @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:I-N_R_d1w-Sb_3_d2 @atom:I @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d1-N_R_d1w-Sb_3_d2 @atom:Al_3_d1 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d2-N_R_d1w-Sb_3_d2 @atom:Al_3_d2 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Si_3-N_R_d1w-Sb_3_d2 @atom:Si_3 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d2-N_R_d1w-Sb_3_d2 @atom:P_3_d2 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d3-N_R_d1w-Sb_3_d2 @atom:P_3_d3 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d4-N_R_d1w-Sb_3_d2 @atom:P_3_d4 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:S_3-N_R_d1w-Sb_3_d2 @atom:S_3 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Ga_3-N_R_d1w-Sb_3_d2 @atom:Ga_3 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Sb_3_d2 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Sb_3_d2 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Sb_3_d2 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d1-N_R_d1w-Sb_3_d2 @atom:As_3_d1 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d2-N_R_d1w-Sb_3_d2 @atom:As_3_d2 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d3-N_R_d1w-Sb_3_d2 @atom:As_3_d3 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d4-N_R_d1w-Sb_3_d2 @atom:As_3_d4 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d1-N_R_d1w-Sb_3_d2 @atom:Se_3_d1 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d2-N_R_d1w-Sb_3_d2 @atom:Se_3_d2 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d3-N_R_d1w-Sb_3_d2 @atom:Se_3_d3 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d5-N_R_d1w-Sb_3_d2 @atom:Se_3_d5 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d1-N_R_d1w-Sb_3_d2 @atom:In_3_d1 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d2-N_R_d1w-Sb_3_d2 @atom:In_3_d2 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Sb_3_d2 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Sb_3_d2 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Sb_3_d2 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Sb_3_d2 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Sb_3_d2 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d1-N_R_d1w-Sb_3_d2 @atom:Te_3_d1 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d2-N_R_d1w-Sb_3_d2 @atom:Te_3_d2 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d3-N_R_d1w-Sb_3_d2 @atom:Te_3_d3 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d5-N_R_d1w-Sb_3_d2 @atom:Te_3_d5 @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Na-N_R_d1w-Sb_3_d2 @atom:Na @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Ca-N_R_d1w-Sb_3_d2 @atom:Ca @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Fe-N_R_d1w-Sb_3_d2 @atom:Fe @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Zn-N_R_d1w-Sb_3_d2 @atom:Zn @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Hw-N_R_d1w-Sb_3_d2 @atom:H* @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:C_3w-N_R_d1w-Sb_3_d2 @atom:C_3* @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:C_1w-N_R_d1w-Sb_3_d2 @atom:C_1* @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:N_3w-N_R_d1w-Sb_3_d2 @atom:N_3* @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:N_1w-N_R_d1w-Sb_3_d2 @atom:N_1* @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:O_3w-N_R_d1w-Sb_3_d2 @atom:O_3* @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:O_1w-N_R_d1w-Sb_3_d2 @atom:O_1* @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:Fw-N_R_d1w-Sb_3_d2 @atom:F* @atom:N_R_d1* @atom:Sb_3_d2 @atom:* @dihedral:B_3-N_R_d1w-Sb_3_d3 @atom:B_3 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Cl-N_R_d1w-Sb_3_d3 @atom:Cl @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Br-N_R_d1w-Sb_3_d3 @atom:Br @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:I-N_R_d1w-Sb_3_d3 @atom:I @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d1-N_R_d1w-Sb_3_d3 @atom:Al_3_d1 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d2-N_R_d1w-Sb_3_d3 @atom:Al_3_d2 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Si_3-N_R_d1w-Sb_3_d3 @atom:Si_3 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d2-N_R_d1w-Sb_3_d3 @atom:P_3_d2 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d3-N_R_d1w-Sb_3_d3 @atom:P_3_d3 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d4-N_R_d1w-Sb_3_d3 @atom:P_3_d4 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:S_3-N_R_d1w-Sb_3_d3 @atom:S_3 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Ga_3-N_R_d1w-Sb_3_d3 @atom:Ga_3 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Sb_3_d3 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Sb_3_d3 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Sb_3_d3 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d1-N_R_d1w-Sb_3_d3 @atom:As_3_d1 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d2-N_R_d1w-Sb_3_d3 @atom:As_3_d2 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d3-N_R_d1w-Sb_3_d3 @atom:As_3_d3 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d4-N_R_d1w-Sb_3_d3 @atom:As_3_d4 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d1-N_R_d1w-Sb_3_d3 @atom:Se_3_d1 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d2-N_R_d1w-Sb_3_d3 @atom:Se_3_d2 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d3-N_R_d1w-Sb_3_d3 @atom:Se_3_d3 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d5-N_R_d1w-Sb_3_d3 @atom:Se_3_d5 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d1-N_R_d1w-Sb_3_d3 @atom:In_3_d1 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d2-N_R_d1w-Sb_3_d3 @atom:In_3_d2 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Sb_3_d3 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Sb_3_d3 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Sb_3_d3 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Sb_3_d3 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Sb_3_d3 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d1-N_R_d1w-Sb_3_d3 @atom:Te_3_d1 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d2-N_R_d1w-Sb_3_d3 @atom:Te_3_d2 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d3-N_R_d1w-Sb_3_d3 @atom:Te_3_d3 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d5-N_R_d1w-Sb_3_d3 @atom:Te_3_d5 @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Na-N_R_d1w-Sb_3_d3 @atom:Na @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Ca-N_R_d1w-Sb_3_d3 @atom:Ca @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Fe-N_R_d1w-Sb_3_d3 @atom:Fe @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Zn-N_R_d1w-Sb_3_d3 @atom:Zn @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Hw-N_R_d1w-Sb_3_d3 @atom:H* @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:C_3w-N_R_d1w-Sb_3_d3 @atom:C_3* @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:C_1w-N_R_d1w-Sb_3_d3 @atom:C_1* @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:N_3w-N_R_d1w-Sb_3_d3 @atom:N_3* @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:N_1w-N_R_d1w-Sb_3_d3 @atom:N_1* @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:O_3w-N_R_d1w-Sb_3_d3 @atom:O_3* @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:O_1w-N_R_d1w-Sb_3_d3 @atom:O_1* @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:Fw-N_R_d1w-Sb_3_d3 @atom:F* @atom:N_R_d1* @atom:Sb_3_d3 @atom:* @dihedral:B_3-N_R_d1w-Sb_3_d4 @atom:B_3 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Cl-N_R_d1w-Sb_3_d4 @atom:Cl @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Br-N_R_d1w-Sb_3_d4 @atom:Br @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:I-N_R_d1w-Sb_3_d4 @atom:I @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d1-N_R_d1w-Sb_3_d4 @atom:Al_3_d1 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d2-N_R_d1w-Sb_3_d4 @atom:Al_3_d2 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Si_3-N_R_d1w-Sb_3_d4 @atom:Si_3 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d2-N_R_d1w-Sb_3_d4 @atom:P_3_d2 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d3-N_R_d1w-Sb_3_d4 @atom:P_3_d3 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d4-N_R_d1w-Sb_3_d4 @atom:P_3_d4 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:S_3-N_R_d1w-Sb_3_d4 @atom:S_3 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Ga_3-N_R_d1w-Sb_3_d4 @atom:Ga_3 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Sb_3_d4 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Sb_3_d4 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Sb_3_d4 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d1-N_R_d1w-Sb_3_d4 @atom:As_3_d1 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d2-N_R_d1w-Sb_3_d4 @atom:As_3_d2 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d3-N_R_d1w-Sb_3_d4 @atom:As_3_d3 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d4-N_R_d1w-Sb_3_d4 @atom:As_3_d4 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d1-N_R_d1w-Sb_3_d4 @atom:Se_3_d1 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d2-N_R_d1w-Sb_3_d4 @atom:Se_3_d2 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d3-N_R_d1w-Sb_3_d4 @atom:Se_3_d3 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d5-N_R_d1w-Sb_3_d4 @atom:Se_3_d5 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d1-N_R_d1w-Sb_3_d4 @atom:In_3_d1 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d2-N_R_d1w-Sb_3_d4 @atom:In_3_d2 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Sb_3_d4 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Sb_3_d4 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Sb_3_d4 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Sb_3_d4 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Sb_3_d4 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d1-N_R_d1w-Sb_3_d4 @atom:Te_3_d1 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d2-N_R_d1w-Sb_3_d4 @atom:Te_3_d2 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d3-N_R_d1w-Sb_3_d4 @atom:Te_3_d3 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d5-N_R_d1w-Sb_3_d4 @atom:Te_3_d5 @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Na-N_R_d1w-Sb_3_d4 @atom:Na @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Ca-N_R_d1w-Sb_3_d4 @atom:Ca @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Fe-N_R_d1w-Sb_3_d4 @atom:Fe @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Zn-N_R_d1w-Sb_3_d4 @atom:Zn @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Hw-N_R_d1w-Sb_3_d4 @atom:H* @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:C_3w-N_R_d1w-Sb_3_d4 @atom:C_3* @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:C_1w-N_R_d1w-Sb_3_d4 @atom:C_1* @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:N_3w-N_R_d1w-Sb_3_d4 @atom:N_3* @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:N_1w-N_R_d1w-Sb_3_d4 @atom:N_1* @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:O_3w-N_R_d1w-Sb_3_d4 @atom:O_3* @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:O_1w-N_R_d1w-Sb_3_d4 @atom:O_1* @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:Fw-N_R_d1w-Sb_3_d4 @atom:F* @atom:N_R_d1* @atom:Sb_3_d4 @atom:* @dihedral:B_3-N_R_d1w-Te_3_d1 @atom:B_3 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Cl-N_R_d1w-Te_3_d1 @atom:Cl @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Br-N_R_d1w-Te_3_d1 @atom:Br @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:I-N_R_d1w-Te_3_d1 @atom:I @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d1-N_R_d1w-Te_3_d1 @atom:Al_3_d1 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d2-N_R_d1w-Te_3_d1 @atom:Al_3_d2 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Si_3-N_R_d1w-Te_3_d1 @atom:Si_3 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:P_3_d2-N_R_d1w-Te_3_d1 @atom:P_3_d2 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:P_3_d3-N_R_d1w-Te_3_d1 @atom:P_3_d3 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:P_3_d4-N_R_d1w-Te_3_d1 @atom:P_3_d4 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:S_3-N_R_d1w-Te_3_d1 @atom:S_3 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Ga_3-N_R_d1w-Te_3_d1 @atom:Ga_3 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Te_3_d1 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Te_3_d1 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Te_3_d1 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:As_3_d1-N_R_d1w-Te_3_d1 @atom:As_3_d1 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:As_3_d2-N_R_d1w-Te_3_d1 @atom:As_3_d2 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:As_3_d3-N_R_d1w-Te_3_d1 @atom:As_3_d3 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:As_3_d4-N_R_d1w-Te_3_d1 @atom:As_3_d4 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d1-N_R_d1w-Te_3_d1 @atom:Se_3_d1 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d2-N_R_d1w-Te_3_d1 @atom:Se_3_d2 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d3-N_R_d1w-Te_3_d1 @atom:Se_3_d3 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d5-N_R_d1w-Te_3_d1 @atom:Se_3_d5 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:In_3_d1-N_R_d1w-Te_3_d1 @atom:In_3_d1 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:In_3_d2-N_R_d1w-Te_3_d1 @atom:In_3_d2 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Te_3_d1 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Te_3_d1 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Te_3_d1 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Te_3_d1 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Te_3_d1 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d1-N_R_d1w-Te_3_d1 @atom:Te_3_d1 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d2-N_R_d1w-Te_3_d1 @atom:Te_3_d2 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d3-N_R_d1w-Te_3_d1 @atom:Te_3_d3 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d5-N_R_d1w-Te_3_d1 @atom:Te_3_d5 @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Na-N_R_d1w-Te_3_d1 @atom:Na @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Ca-N_R_d1w-Te_3_d1 @atom:Ca @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Fe-N_R_d1w-Te_3_d1 @atom:Fe @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Zn-N_R_d1w-Te_3_d1 @atom:Zn @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Hw-N_R_d1w-Te_3_d1 @atom:H* @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:C_3w-N_R_d1w-Te_3_d1 @atom:C_3* @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:C_1w-N_R_d1w-Te_3_d1 @atom:C_1* @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:N_3w-N_R_d1w-Te_3_d1 @atom:N_3* @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:N_1w-N_R_d1w-Te_3_d1 @atom:N_1* @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:O_3w-N_R_d1w-Te_3_d1 @atom:O_3* @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:O_1w-N_R_d1w-Te_3_d1 @atom:O_1* @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:Fw-N_R_d1w-Te_3_d1 @atom:F* @atom:N_R_d1* @atom:Te_3_d1 @atom:* @dihedral:B_3-N_R_d1w-Te_3_d2 @atom:B_3 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Cl-N_R_d1w-Te_3_d2 @atom:Cl @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Br-N_R_d1w-Te_3_d2 @atom:Br @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:I-N_R_d1w-Te_3_d2 @atom:I @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d1-N_R_d1w-Te_3_d2 @atom:Al_3_d1 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d2-N_R_d1w-Te_3_d2 @atom:Al_3_d2 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Si_3-N_R_d1w-Te_3_d2 @atom:Si_3 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:P_3_d2-N_R_d1w-Te_3_d2 @atom:P_3_d2 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:P_3_d3-N_R_d1w-Te_3_d2 @atom:P_3_d3 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:P_3_d4-N_R_d1w-Te_3_d2 @atom:P_3_d4 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:S_3-N_R_d1w-Te_3_d2 @atom:S_3 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Ga_3-N_R_d1w-Te_3_d2 @atom:Ga_3 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Te_3_d2 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Te_3_d2 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Te_3_d2 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:As_3_d1-N_R_d1w-Te_3_d2 @atom:As_3_d1 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:As_3_d2-N_R_d1w-Te_3_d2 @atom:As_3_d2 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:As_3_d3-N_R_d1w-Te_3_d2 @atom:As_3_d3 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:As_3_d4-N_R_d1w-Te_3_d2 @atom:As_3_d4 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d1-N_R_d1w-Te_3_d2 @atom:Se_3_d1 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d2-N_R_d1w-Te_3_d2 @atom:Se_3_d2 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d3-N_R_d1w-Te_3_d2 @atom:Se_3_d3 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d5-N_R_d1w-Te_3_d2 @atom:Se_3_d5 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:In_3_d1-N_R_d1w-Te_3_d2 @atom:In_3_d1 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:In_3_d2-N_R_d1w-Te_3_d2 @atom:In_3_d2 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Te_3_d2 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Te_3_d2 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Te_3_d2 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Te_3_d2 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Te_3_d2 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d1-N_R_d1w-Te_3_d2 @atom:Te_3_d1 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d2-N_R_d1w-Te_3_d2 @atom:Te_3_d2 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d3-N_R_d1w-Te_3_d2 @atom:Te_3_d3 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d5-N_R_d1w-Te_3_d2 @atom:Te_3_d5 @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Na-N_R_d1w-Te_3_d2 @atom:Na @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Ca-N_R_d1w-Te_3_d2 @atom:Ca @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Fe-N_R_d1w-Te_3_d2 @atom:Fe @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Zn-N_R_d1w-Te_3_d2 @atom:Zn @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Hw-N_R_d1w-Te_3_d2 @atom:H* @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:C_3w-N_R_d1w-Te_3_d2 @atom:C_3* @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:C_1w-N_R_d1w-Te_3_d2 @atom:C_1* @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:N_3w-N_R_d1w-Te_3_d2 @atom:N_3* @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:N_1w-N_R_d1w-Te_3_d2 @atom:N_1* @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:O_3w-N_R_d1w-Te_3_d2 @atom:O_3* @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:O_1w-N_R_d1w-Te_3_d2 @atom:O_1* @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:Fw-N_R_d1w-Te_3_d2 @atom:F* @atom:N_R_d1* @atom:Te_3_d2 @atom:* @dihedral:B_3-N_R_d1w-Te_3_d3 @atom:B_3 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Cl-N_R_d1w-Te_3_d3 @atom:Cl @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Br-N_R_d1w-Te_3_d3 @atom:Br @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:I-N_R_d1w-Te_3_d3 @atom:I @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d1-N_R_d1w-Te_3_d3 @atom:Al_3_d1 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d2-N_R_d1w-Te_3_d3 @atom:Al_3_d2 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Si_3-N_R_d1w-Te_3_d3 @atom:Si_3 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:P_3_d2-N_R_d1w-Te_3_d3 @atom:P_3_d2 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:P_3_d3-N_R_d1w-Te_3_d3 @atom:P_3_d3 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:P_3_d4-N_R_d1w-Te_3_d3 @atom:P_3_d4 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:S_3-N_R_d1w-Te_3_d3 @atom:S_3 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Ga_3-N_R_d1w-Te_3_d3 @atom:Ga_3 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Te_3_d3 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Te_3_d3 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Te_3_d3 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:As_3_d1-N_R_d1w-Te_3_d3 @atom:As_3_d1 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:As_3_d2-N_R_d1w-Te_3_d3 @atom:As_3_d2 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:As_3_d3-N_R_d1w-Te_3_d3 @atom:As_3_d3 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:As_3_d4-N_R_d1w-Te_3_d3 @atom:As_3_d4 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d1-N_R_d1w-Te_3_d3 @atom:Se_3_d1 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d2-N_R_d1w-Te_3_d3 @atom:Se_3_d2 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d3-N_R_d1w-Te_3_d3 @atom:Se_3_d3 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d5-N_R_d1w-Te_3_d3 @atom:Se_3_d5 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:In_3_d1-N_R_d1w-Te_3_d3 @atom:In_3_d1 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:In_3_d2-N_R_d1w-Te_3_d3 @atom:In_3_d2 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Te_3_d3 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Te_3_d3 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Te_3_d3 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Te_3_d3 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Te_3_d3 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d1-N_R_d1w-Te_3_d3 @atom:Te_3_d1 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d2-N_R_d1w-Te_3_d3 @atom:Te_3_d2 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d3-N_R_d1w-Te_3_d3 @atom:Te_3_d3 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d5-N_R_d1w-Te_3_d3 @atom:Te_3_d5 @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Na-N_R_d1w-Te_3_d3 @atom:Na @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Ca-N_R_d1w-Te_3_d3 @atom:Ca @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Fe-N_R_d1w-Te_3_d3 @atom:Fe @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Zn-N_R_d1w-Te_3_d3 @atom:Zn @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Hw-N_R_d1w-Te_3_d3 @atom:H* @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:C_3w-N_R_d1w-Te_3_d3 @atom:C_3* @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:C_1w-N_R_d1w-Te_3_d3 @atom:C_1* @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:N_3w-N_R_d1w-Te_3_d3 @atom:N_3* @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:N_1w-N_R_d1w-Te_3_d3 @atom:N_1* @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:O_3w-N_R_d1w-Te_3_d3 @atom:O_3* @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:O_1w-N_R_d1w-Te_3_d3 @atom:O_1* @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:Fw-N_R_d1w-Te_3_d3 @atom:F* @atom:N_R_d1* @atom:Te_3_d3 @atom:* @dihedral:B_3-N_R_d1w-Te_3_d5 @atom:B_3 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Cl-N_R_d1w-Te_3_d5 @atom:Cl @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Br-N_R_d1w-Te_3_d5 @atom:Br @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:I-N_R_d1w-Te_3_d5 @atom:I @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d1-N_R_d1w-Te_3_d5 @atom:Al_3_d1 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d2-N_R_d1w-Te_3_d5 @atom:Al_3_d2 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Si_3-N_R_d1w-Te_3_d5 @atom:Si_3 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:P_3_d2-N_R_d1w-Te_3_d5 @atom:P_3_d2 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:P_3_d3-N_R_d1w-Te_3_d5 @atom:P_3_d3 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:P_3_d4-N_R_d1w-Te_3_d5 @atom:P_3_d4 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:S_3-N_R_d1w-Te_3_d5 @atom:S_3 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Ga_3-N_R_d1w-Te_3_d5 @atom:Ga_3 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d1-N_R_d1w-Te_3_d5 @atom:Ge_3_d1 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d2-N_R_d1w-Te_3_d5 @atom:Ge_3_d2 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d3-N_R_d1w-Te_3_d5 @atom:Ge_3_d3 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:As_3_d1-N_R_d1w-Te_3_d5 @atom:As_3_d1 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:As_3_d2-N_R_d1w-Te_3_d5 @atom:As_3_d2 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:As_3_d3-N_R_d1w-Te_3_d5 @atom:As_3_d3 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:As_3_d4-N_R_d1w-Te_3_d5 @atom:As_3_d4 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d1-N_R_d1w-Te_3_d5 @atom:Se_3_d1 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d2-N_R_d1w-Te_3_d5 @atom:Se_3_d2 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d3-N_R_d1w-Te_3_d5 @atom:Se_3_d3 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d5-N_R_d1w-Te_3_d5 @atom:Se_3_d5 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:In_3_d1-N_R_d1w-Te_3_d5 @atom:In_3_d1 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:In_3_d2-N_R_d1w-Te_3_d5 @atom:In_3_d2 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d2-N_R_d1w-Te_3_d5 @atom:Sn_3_d2 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d3-N_R_d1w-Te_3_d5 @atom:Sn_3_d3 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d2-N_R_d1w-Te_3_d5 @atom:Sb_3_d2 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d3-N_R_d1w-Te_3_d5 @atom:Sb_3_d3 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d4-N_R_d1w-Te_3_d5 @atom:Sb_3_d4 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d1-N_R_d1w-Te_3_d5 @atom:Te_3_d1 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d2-N_R_d1w-Te_3_d5 @atom:Te_3_d2 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d3-N_R_d1w-Te_3_d5 @atom:Te_3_d3 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d5-N_R_d1w-Te_3_d5 @atom:Te_3_d5 @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Na-N_R_d1w-Te_3_d5 @atom:Na @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Ca-N_R_d1w-Te_3_d5 @atom:Ca @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Fe-N_R_d1w-Te_3_d5 @atom:Fe @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Zn-N_R_d1w-Te_3_d5 @atom:Zn @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Hw-N_R_d1w-Te_3_d5 @atom:H* @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:C_3w-N_R_d1w-Te_3_d5 @atom:C_3* @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:C_1w-N_R_d1w-Te_3_d5 @atom:C_1* @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:N_3w-N_R_d1w-Te_3_d5 @atom:N_3* @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:N_1w-N_R_d1w-Te_3_d5 @atom:N_1* @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:O_3w-N_R_d1w-Te_3_d5 @atom:O_3* @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:O_1w-N_R_d1w-Te_3_d5 @atom:O_1* @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:Fw-N_R_d1w-Te_3_d5 @atom:F* @atom:N_R_d1* @atom:Te_3_d5 @atom:* @dihedral:B_3-N_R_d1w-C_3w @atom:B_3 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Cl-N_R_d1w-C_3w @atom:Cl @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Br-N_R_d1w-C_3w @atom:Br @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:I-N_R_d1w-C_3w @atom:I @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Al_3_d1-N_R_d1w-C_3w @atom:Al_3_d1 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Al_3_d2-N_R_d1w-C_3w @atom:Al_3_d2 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Si_3-N_R_d1w-C_3w @atom:Si_3 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:P_3_d2-N_R_d1w-C_3w @atom:P_3_d2 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:P_3_d3-N_R_d1w-C_3w @atom:P_3_d3 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:P_3_d4-N_R_d1w-C_3w @atom:P_3_d4 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:S_3-N_R_d1w-C_3w @atom:S_3 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Ga_3-N_R_d1w-C_3w @atom:Ga_3 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Ge_3_d1-N_R_d1w-C_3w @atom:Ge_3_d1 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Ge_3_d2-N_R_d1w-C_3w @atom:Ge_3_d2 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Ge_3_d3-N_R_d1w-C_3w @atom:Ge_3_d3 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:As_3_d1-N_R_d1w-C_3w @atom:As_3_d1 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:As_3_d2-N_R_d1w-C_3w @atom:As_3_d2 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:As_3_d3-N_R_d1w-C_3w @atom:As_3_d3 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:As_3_d4-N_R_d1w-C_3w @atom:As_3_d4 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Se_3_d1-N_R_d1w-C_3w @atom:Se_3_d1 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Se_3_d2-N_R_d1w-C_3w @atom:Se_3_d2 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Se_3_d3-N_R_d1w-C_3w @atom:Se_3_d3 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Se_3_d5-N_R_d1w-C_3w @atom:Se_3_d5 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:In_3_d1-N_R_d1w-C_3w @atom:In_3_d1 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:In_3_d2-N_R_d1w-C_3w @atom:In_3_d2 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Sn_3_d2-N_R_d1w-C_3w @atom:Sn_3_d2 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Sn_3_d3-N_R_d1w-C_3w @atom:Sn_3_d3 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Sb_3_d2-N_R_d1w-C_3w @atom:Sb_3_d2 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Sb_3_d3-N_R_d1w-C_3w @atom:Sb_3_d3 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Sb_3_d4-N_R_d1w-C_3w @atom:Sb_3_d4 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Te_3_d1-N_R_d1w-C_3w @atom:Te_3_d1 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Te_3_d2-N_R_d1w-C_3w @atom:Te_3_d2 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Te_3_d3-N_R_d1w-C_3w @atom:Te_3_d3 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Te_3_d5-N_R_d1w-C_3w @atom:Te_3_d5 @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Na-N_R_d1w-C_3w @atom:Na @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Ca-N_R_d1w-C_3w @atom:Ca @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Fe-N_R_d1w-C_3w @atom:Fe @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Zn-N_R_d1w-C_3w @atom:Zn @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Hw-N_R_d1w-C_3w @atom:H* @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:C_3w-N_R_d1w-C_3w @atom:C_3* @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:C_1w-N_R_d1w-C_3w @atom:C_1* @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:N_3w-N_R_d1w-C_3w @atom:N_3* @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:N_1w-N_R_d1w-C_3w @atom:N_1* @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:O_3w-N_R_d1w-C_3w @atom:O_3* @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:O_1w-N_R_d1w-C_3w @atom:O_1* @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:Fw-N_R_d1w-C_3w @atom:F* @atom:N_R_d1* @atom:C_3* @atom:* @dihedral:B_3-N_R_d1w-N_3w @atom:B_3 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Cl-N_R_d1w-N_3w @atom:Cl @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Br-N_R_d1w-N_3w @atom:Br @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:I-N_R_d1w-N_3w @atom:I @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Al_3_d1-N_R_d1w-N_3w @atom:Al_3_d1 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Al_3_d2-N_R_d1w-N_3w @atom:Al_3_d2 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Si_3-N_R_d1w-N_3w @atom:Si_3 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:P_3_d2-N_R_d1w-N_3w @atom:P_3_d2 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:P_3_d3-N_R_d1w-N_3w @atom:P_3_d3 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:P_3_d4-N_R_d1w-N_3w @atom:P_3_d4 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:S_3-N_R_d1w-N_3w @atom:S_3 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Ga_3-N_R_d1w-N_3w @atom:Ga_3 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Ge_3_d1-N_R_d1w-N_3w @atom:Ge_3_d1 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Ge_3_d2-N_R_d1w-N_3w @atom:Ge_3_d2 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Ge_3_d3-N_R_d1w-N_3w @atom:Ge_3_d3 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:As_3_d1-N_R_d1w-N_3w @atom:As_3_d1 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:As_3_d2-N_R_d1w-N_3w @atom:As_3_d2 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:As_3_d3-N_R_d1w-N_3w @atom:As_3_d3 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:As_3_d4-N_R_d1w-N_3w @atom:As_3_d4 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Se_3_d1-N_R_d1w-N_3w @atom:Se_3_d1 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Se_3_d2-N_R_d1w-N_3w @atom:Se_3_d2 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Se_3_d3-N_R_d1w-N_3w @atom:Se_3_d3 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Se_3_d5-N_R_d1w-N_3w @atom:Se_3_d5 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:In_3_d1-N_R_d1w-N_3w @atom:In_3_d1 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:In_3_d2-N_R_d1w-N_3w @atom:In_3_d2 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Sn_3_d2-N_R_d1w-N_3w @atom:Sn_3_d2 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Sn_3_d3-N_R_d1w-N_3w @atom:Sn_3_d3 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Sb_3_d2-N_R_d1w-N_3w @atom:Sb_3_d2 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Sb_3_d3-N_R_d1w-N_3w @atom:Sb_3_d3 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Sb_3_d4-N_R_d1w-N_3w @atom:Sb_3_d4 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Te_3_d1-N_R_d1w-N_3w @atom:Te_3_d1 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Te_3_d2-N_R_d1w-N_3w @atom:Te_3_d2 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Te_3_d3-N_R_d1w-N_3w @atom:Te_3_d3 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Te_3_d5-N_R_d1w-N_3w @atom:Te_3_d5 @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Na-N_R_d1w-N_3w @atom:Na @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Ca-N_R_d1w-N_3w @atom:Ca @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Fe-N_R_d1w-N_3w @atom:Fe @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Zn-N_R_d1w-N_3w @atom:Zn @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Hw-N_R_d1w-N_3w @atom:H* @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:C_3w-N_R_d1w-N_3w @atom:C_3* @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:C_1w-N_R_d1w-N_3w @atom:C_1* @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:N_3w-N_R_d1w-N_3w @atom:N_3* @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:N_1w-N_R_d1w-N_3w @atom:N_1* @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:O_3w-N_R_d1w-N_3w @atom:O_3* @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:O_1w-N_R_d1w-N_3w @atom:O_1* @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:Fw-N_R_d1w-N_3w @atom:F* @atom:N_R_d1* @atom:N_3* @atom:* @dihedral:B_3-N_R_d1w-O_3w @atom:B_3 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Cl-N_R_d1w-O_3w @atom:Cl @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Br-N_R_d1w-O_3w @atom:Br @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:I-N_R_d1w-O_3w @atom:I @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Al_3_d1-N_R_d1w-O_3w @atom:Al_3_d1 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Al_3_d2-N_R_d1w-O_3w @atom:Al_3_d2 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Si_3-N_R_d1w-O_3w @atom:Si_3 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:P_3_d2-N_R_d1w-O_3w @atom:P_3_d2 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:P_3_d3-N_R_d1w-O_3w @atom:P_3_d3 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:P_3_d4-N_R_d1w-O_3w @atom:P_3_d4 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:S_3-N_R_d1w-O_3w @atom:S_3 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Ga_3-N_R_d1w-O_3w @atom:Ga_3 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Ge_3_d1-N_R_d1w-O_3w @atom:Ge_3_d1 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Ge_3_d2-N_R_d1w-O_3w @atom:Ge_3_d2 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Ge_3_d3-N_R_d1w-O_3w @atom:Ge_3_d3 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:As_3_d1-N_R_d1w-O_3w @atom:As_3_d1 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:As_3_d2-N_R_d1w-O_3w @atom:As_3_d2 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:As_3_d3-N_R_d1w-O_3w @atom:As_3_d3 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:As_3_d4-N_R_d1w-O_3w @atom:As_3_d4 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Se_3_d1-N_R_d1w-O_3w @atom:Se_3_d1 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Se_3_d2-N_R_d1w-O_3w @atom:Se_3_d2 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Se_3_d3-N_R_d1w-O_3w @atom:Se_3_d3 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Se_3_d5-N_R_d1w-O_3w @atom:Se_3_d5 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:In_3_d1-N_R_d1w-O_3w @atom:In_3_d1 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:In_3_d2-N_R_d1w-O_3w @atom:In_3_d2 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Sn_3_d2-N_R_d1w-O_3w @atom:Sn_3_d2 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Sn_3_d3-N_R_d1w-O_3w @atom:Sn_3_d3 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Sb_3_d2-N_R_d1w-O_3w @atom:Sb_3_d2 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Sb_3_d3-N_R_d1w-O_3w @atom:Sb_3_d3 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Sb_3_d4-N_R_d1w-O_3w @atom:Sb_3_d4 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Te_3_d1-N_R_d1w-O_3w @atom:Te_3_d1 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Te_3_d2-N_R_d1w-O_3w @atom:Te_3_d2 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Te_3_d3-N_R_d1w-O_3w @atom:Te_3_d3 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Te_3_d5-N_R_d1w-O_3w @atom:Te_3_d5 @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Na-N_R_d1w-O_3w @atom:Na @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Ca-N_R_d1w-O_3w @atom:Ca @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Fe-N_R_d1w-O_3w @atom:Fe @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Zn-N_R_d1w-O_3w @atom:Zn @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Hw-N_R_d1w-O_3w @atom:H* @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:C_3w-N_R_d1w-O_3w @atom:C_3* @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:C_1w-N_R_d1w-O_3w @atom:C_1* @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:N_3w-N_R_d1w-O_3w @atom:N_3* @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:N_1w-N_R_d1w-O_3w @atom:N_1* @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:O_3w-N_R_d1w-O_3w @atom:O_3* @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:O_1w-N_R_d1w-O_3w @atom:O_1* @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:Fw-N_R_d1w-O_3w @atom:F* @atom:N_R_d1* @atom:O_3* @atom:* @dihedral:B_3-O_Rw-B_3 @atom:B_3 @atom:O_R* @atom:B_3 @atom:* @dihedral:Cl-O_Rw-B_3 @atom:Cl @atom:O_R* @atom:B_3 @atom:* @dihedral:Br-O_Rw-B_3 @atom:Br @atom:O_R* @atom:B_3 @atom:* @dihedral:I-O_Rw-B_3 @atom:I @atom:O_R* @atom:B_3 @atom:* @dihedral:Al_3_d1-O_Rw-B_3 @atom:Al_3_d1 @atom:O_R* @atom:B_3 @atom:* @dihedral:Al_3_d2-O_Rw-B_3 @atom:Al_3_d2 @atom:O_R* @atom:B_3 @atom:* @dihedral:Si_3-O_Rw-B_3 @atom:Si_3 @atom:O_R* @atom:B_3 @atom:* @dihedral:P_3_d2-O_Rw-B_3 @atom:P_3_d2 @atom:O_R* @atom:B_3 @atom:* @dihedral:P_3_d3-O_Rw-B_3 @atom:P_3_d3 @atom:O_R* @atom:B_3 @atom:* @dihedral:P_3_d4-O_Rw-B_3 @atom:P_3_d4 @atom:O_R* @atom:B_3 @atom:* @dihedral:S_3-O_Rw-B_3 @atom:S_3 @atom:O_R* @atom:B_3 @atom:* @dihedral:Ga_3-O_Rw-B_3 @atom:Ga_3 @atom:O_R* @atom:B_3 @atom:* @dihedral:Ge_3_d1-O_Rw-B_3 @atom:Ge_3_d1 @atom:O_R* @atom:B_3 @atom:* @dihedral:Ge_3_d2-O_Rw-B_3 @atom:Ge_3_d2 @atom:O_R* @atom:B_3 @atom:* @dihedral:Ge_3_d3-O_Rw-B_3 @atom:Ge_3_d3 @atom:O_R* @atom:B_3 @atom:* @dihedral:As_3_d1-O_Rw-B_3 @atom:As_3_d1 @atom:O_R* @atom:B_3 @atom:* @dihedral:As_3_d2-O_Rw-B_3 @atom:As_3_d2 @atom:O_R* @atom:B_3 @atom:* @dihedral:As_3_d3-O_Rw-B_3 @atom:As_3_d3 @atom:O_R* @atom:B_3 @atom:* @dihedral:As_3_d4-O_Rw-B_3 @atom:As_3_d4 @atom:O_R* @atom:B_3 @atom:* @dihedral:Se_3_d1-O_Rw-B_3 @atom:Se_3_d1 @atom:O_R* @atom:B_3 @atom:* @dihedral:Se_3_d2-O_Rw-B_3 @atom:Se_3_d2 @atom:O_R* @atom:B_3 @atom:* @dihedral:Se_3_d3-O_Rw-B_3 @atom:Se_3_d3 @atom:O_R* @atom:B_3 @atom:* @dihedral:Se_3_d5-O_Rw-B_3 @atom:Se_3_d5 @atom:O_R* @atom:B_3 @atom:* @dihedral:In_3_d1-O_Rw-B_3 @atom:In_3_d1 @atom:O_R* @atom:B_3 @atom:* @dihedral:In_3_d2-O_Rw-B_3 @atom:In_3_d2 @atom:O_R* @atom:B_3 @atom:* @dihedral:Sn_3_d2-O_Rw-B_3 @atom:Sn_3_d2 @atom:O_R* @atom:B_3 @atom:* @dihedral:Sn_3_d3-O_Rw-B_3 @atom:Sn_3_d3 @atom:O_R* @atom:B_3 @atom:* @dihedral:Sb_3_d2-O_Rw-B_3 @atom:Sb_3_d2 @atom:O_R* @atom:B_3 @atom:* @dihedral:Sb_3_d3-O_Rw-B_3 @atom:Sb_3_d3 @atom:O_R* @atom:B_3 @atom:* @dihedral:Sb_3_d4-O_Rw-B_3 @atom:Sb_3_d4 @atom:O_R* @atom:B_3 @atom:* @dihedral:Te_3_d1-O_Rw-B_3 @atom:Te_3_d1 @atom:O_R* @atom:B_3 @atom:* @dihedral:Te_3_d2-O_Rw-B_3 @atom:Te_3_d2 @atom:O_R* @atom:B_3 @atom:* @dihedral:Te_3_d3-O_Rw-B_3 @atom:Te_3_d3 @atom:O_R* @atom:B_3 @atom:* @dihedral:Te_3_d5-O_Rw-B_3 @atom:Te_3_d5 @atom:O_R* @atom:B_3 @atom:* @dihedral:Na-O_Rw-B_3 @atom:Na @atom:O_R* @atom:B_3 @atom:* @dihedral:Ca-O_Rw-B_3 @atom:Ca @atom:O_R* @atom:B_3 @atom:* @dihedral:Fe-O_Rw-B_3 @atom:Fe @atom:O_R* @atom:B_3 @atom:* @dihedral:Zn-O_Rw-B_3 @atom:Zn @atom:O_R* @atom:B_3 @atom:* @dihedral:Hw-O_Rw-B_3 @atom:H* @atom:O_R* @atom:B_3 @atom:* @dihedral:C_3w-O_Rw-B_3 @atom:C_3* @atom:O_R* @atom:B_3 @atom:* @dihedral:C_1w-O_Rw-B_3 @atom:C_1* @atom:O_R* @atom:B_3 @atom:* @dihedral:N_3w-O_Rw-B_3 @atom:N_3* @atom:O_R* @atom:B_3 @atom:* @dihedral:N_1w-O_Rw-B_3 @atom:N_1* @atom:O_R* @atom:B_3 @atom:* @dihedral:O_3w-O_Rw-B_3 @atom:O_3* @atom:O_R* @atom:B_3 @atom:* @dihedral:O_1w-O_Rw-B_3 @atom:O_1* @atom:O_R* @atom:B_3 @atom:* @dihedral:Fw-O_Rw-B_3 @atom:F* @atom:O_R* @atom:B_3 @atom:* @dihedral:B_3-O_Rw-Al_3_d1 @atom:B_3 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Cl-O_Rw-Al_3_d1 @atom:Cl @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Br-O_Rw-Al_3_d1 @atom:Br @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:I-O_Rw-Al_3_d1 @atom:I @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d1-O_Rw-Al_3_d1 @atom:Al_3_d1 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d2-O_Rw-Al_3_d1 @atom:Al_3_d2 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Si_3-O_Rw-Al_3_d1 @atom:Si_3 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:P_3_d2-O_Rw-Al_3_d1 @atom:P_3_d2 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:P_3_d3-O_Rw-Al_3_d1 @atom:P_3_d3 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:P_3_d4-O_Rw-Al_3_d1 @atom:P_3_d4 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:S_3-O_Rw-Al_3_d1 @atom:S_3 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Ga_3-O_Rw-Al_3_d1 @atom:Ga_3 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d1-O_Rw-Al_3_d1 @atom:Ge_3_d1 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d2-O_Rw-Al_3_d1 @atom:Ge_3_d2 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d3-O_Rw-Al_3_d1 @atom:Ge_3_d3 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:As_3_d1-O_Rw-Al_3_d1 @atom:As_3_d1 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:As_3_d2-O_Rw-Al_3_d1 @atom:As_3_d2 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:As_3_d3-O_Rw-Al_3_d1 @atom:As_3_d3 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:As_3_d4-O_Rw-Al_3_d1 @atom:As_3_d4 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d1-O_Rw-Al_3_d1 @atom:Se_3_d1 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d2-O_Rw-Al_3_d1 @atom:Se_3_d2 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d3-O_Rw-Al_3_d1 @atom:Se_3_d3 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d5-O_Rw-Al_3_d1 @atom:Se_3_d5 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:In_3_d1-O_Rw-Al_3_d1 @atom:In_3_d1 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:In_3_d2-O_Rw-Al_3_d1 @atom:In_3_d2 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d2-O_Rw-Al_3_d1 @atom:Sn_3_d2 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d3-O_Rw-Al_3_d1 @atom:Sn_3_d3 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d2-O_Rw-Al_3_d1 @atom:Sb_3_d2 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d3-O_Rw-Al_3_d1 @atom:Sb_3_d3 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d4-O_Rw-Al_3_d1 @atom:Sb_3_d4 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d1-O_Rw-Al_3_d1 @atom:Te_3_d1 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d2-O_Rw-Al_3_d1 @atom:Te_3_d2 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d3-O_Rw-Al_3_d1 @atom:Te_3_d3 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d5-O_Rw-Al_3_d1 @atom:Te_3_d5 @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Na-O_Rw-Al_3_d1 @atom:Na @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Ca-O_Rw-Al_3_d1 @atom:Ca @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Fe-O_Rw-Al_3_d1 @atom:Fe @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Zn-O_Rw-Al_3_d1 @atom:Zn @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Hw-O_Rw-Al_3_d1 @atom:H* @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:C_3w-O_Rw-Al_3_d1 @atom:C_3* @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:C_1w-O_Rw-Al_3_d1 @atom:C_1* @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:N_3w-O_Rw-Al_3_d1 @atom:N_3* @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:N_1w-O_Rw-Al_3_d1 @atom:N_1* @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:O_3w-O_Rw-Al_3_d1 @atom:O_3* @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:O_1w-O_Rw-Al_3_d1 @atom:O_1* @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:Fw-O_Rw-Al_3_d1 @atom:F* @atom:O_R* @atom:Al_3_d1 @atom:* @dihedral:B_3-O_Rw-Al_3_d2 @atom:B_3 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Cl-O_Rw-Al_3_d2 @atom:Cl @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Br-O_Rw-Al_3_d2 @atom:Br @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:I-O_Rw-Al_3_d2 @atom:I @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d1-O_Rw-Al_3_d2 @atom:Al_3_d1 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d2-O_Rw-Al_3_d2 @atom:Al_3_d2 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Si_3-O_Rw-Al_3_d2 @atom:Si_3 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:P_3_d2-O_Rw-Al_3_d2 @atom:P_3_d2 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:P_3_d3-O_Rw-Al_3_d2 @atom:P_3_d3 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:P_3_d4-O_Rw-Al_3_d2 @atom:P_3_d4 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:S_3-O_Rw-Al_3_d2 @atom:S_3 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Ga_3-O_Rw-Al_3_d2 @atom:Ga_3 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d1-O_Rw-Al_3_d2 @atom:Ge_3_d1 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d2-O_Rw-Al_3_d2 @atom:Ge_3_d2 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d3-O_Rw-Al_3_d2 @atom:Ge_3_d3 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:As_3_d1-O_Rw-Al_3_d2 @atom:As_3_d1 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:As_3_d2-O_Rw-Al_3_d2 @atom:As_3_d2 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:As_3_d3-O_Rw-Al_3_d2 @atom:As_3_d3 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:As_3_d4-O_Rw-Al_3_d2 @atom:As_3_d4 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d1-O_Rw-Al_3_d2 @atom:Se_3_d1 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d2-O_Rw-Al_3_d2 @atom:Se_3_d2 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d3-O_Rw-Al_3_d2 @atom:Se_3_d3 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d5-O_Rw-Al_3_d2 @atom:Se_3_d5 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:In_3_d1-O_Rw-Al_3_d2 @atom:In_3_d1 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:In_3_d2-O_Rw-Al_3_d2 @atom:In_3_d2 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d2-O_Rw-Al_3_d2 @atom:Sn_3_d2 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d3-O_Rw-Al_3_d2 @atom:Sn_3_d3 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d2-O_Rw-Al_3_d2 @atom:Sb_3_d2 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d3-O_Rw-Al_3_d2 @atom:Sb_3_d3 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d4-O_Rw-Al_3_d2 @atom:Sb_3_d4 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d1-O_Rw-Al_3_d2 @atom:Te_3_d1 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d2-O_Rw-Al_3_d2 @atom:Te_3_d2 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d3-O_Rw-Al_3_d2 @atom:Te_3_d3 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d5-O_Rw-Al_3_d2 @atom:Te_3_d5 @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Na-O_Rw-Al_3_d2 @atom:Na @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Ca-O_Rw-Al_3_d2 @atom:Ca @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Fe-O_Rw-Al_3_d2 @atom:Fe @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Zn-O_Rw-Al_3_d2 @atom:Zn @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Hw-O_Rw-Al_3_d2 @atom:H* @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:C_3w-O_Rw-Al_3_d2 @atom:C_3* @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:C_1w-O_Rw-Al_3_d2 @atom:C_1* @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:N_3w-O_Rw-Al_3_d2 @atom:N_3* @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:N_1w-O_Rw-Al_3_d2 @atom:N_1* @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:O_3w-O_Rw-Al_3_d2 @atom:O_3* @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:O_1w-O_Rw-Al_3_d2 @atom:O_1* @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:Fw-O_Rw-Al_3_d2 @atom:F* @atom:O_R* @atom:Al_3_d2 @atom:* @dihedral:B_3-O_Rw-Si_3 @atom:B_3 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Cl-O_Rw-Si_3 @atom:Cl @atom:O_R* @atom:Si_3 @atom:* @dihedral:Br-O_Rw-Si_3 @atom:Br @atom:O_R* @atom:Si_3 @atom:* @dihedral:I-O_Rw-Si_3 @atom:I @atom:O_R* @atom:Si_3 @atom:* @dihedral:Al_3_d1-O_Rw-Si_3 @atom:Al_3_d1 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Al_3_d2-O_Rw-Si_3 @atom:Al_3_d2 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Si_3-O_Rw-Si_3 @atom:Si_3 @atom:O_R* @atom:Si_3 @atom:* @dihedral:P_3_d2-O_Rw-Si_3 @atom:P_3_d2 @atom:O_R* @atom:Si_3 @atom:* @dihedral:P_3_d3-O_Rw-Si_3 @atom:P_3_d3 @atom:O_R* @atom:Si_3 @atom:* @dihedral:P_3_d4-O_Rw-Si_3 @atom:P_3_d4 @atom:O_R* @atom:Si_3 @atom:* @dihedral:S_3-O_Rw-Si_3 @atom:S_3 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Ga_3-O_Rw-Si_3 @atom:Ga_3 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Ge_3_d1-O_Rw-Si_3 @atom:Ge_3_d1 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Ge_3_d2-O_Rw-Si_3 @atom:Ge_3_d2 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Ge_3_d3-O_Rw-Si_3 @atom:Ge_3_d3 @atom:O_R* @atom:Si_3 @atom:* @dihedral:As_3_d1-O_Rw-Si_3 @atom:As_3_d1 @atom:O_R* @atom:Si_3 @atom:* @dihedral:As_3_d2-O_Rw-Si_3 @atom:As_3_d2 @atom:O_R* @atom:Si_3 @atom:* @dihedral:As_3_d3-O_Rw-Si_3 @atom:As_3_d3 @atom:O_R* @atom:Si_3 @atom:* @dihedral:As_3_d4-O_Rw-Si_3 @atom:As_3_d4 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Se_3_d1-O_Rw-Si_3 @atom:Se_3_d1 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Se_3_d2-O_Rw-Si_3 @atom:Se_3_d2 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Se_3_d3-O_Rw-Si_3 @atom:Se_3_d3 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Se_3_d5-O_Rw-Si_3 @atom:Se_3_d5 @atom:O_R* @atom:Si_3 @atom:* @dihedral:In_3_d1-O_Rw-Si_3 @atom:In_3_d1 @atom:O_R* @atom:Si_3 @atom:* @dihedral:In_3_d2-O_Rw-Si_3 @atom:In_3_d2 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Sn_3_d2-O_Rw-Si_3 @atom:Sn_3_d2 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Sn_3_d3-O_Rw-Si_3 @atom:Sn_3_d3 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Sb_3_d2-O_Rw-Si_3 @atom:Sb_3_d2 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Sb_3_d3-O_Rw-Si_3 @atom:Sb_3_d3 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Sb_3_d4-O_Rw-Si_3 @atom:Sb_3_d4 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Te_3_d1-O_Rw-Si_3 @atom:Te_3_d1 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Te_3_d2-O_Rw-Si_3 @atom:Te_3_d2 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Te_3_d3-O_Rw-Si_3 @atom:Te_3_d3 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Te_3_d5-O_Rw-Si_3 @atom:Te_3_d5 @atom:O_R* @atom:Si_3 @atom:* @dihedral:Na-O_Rw-Si_3 @atom:Na @atom:O_R* @atom:Si_3 @atom:* @dihedral:Ca-O_Rw-Si_3 @atom:Ca @atom:O_R* @atom:Si_3 @atom:* @dihedral:Fe-O_Rw-Si_3 @atom:Fe @atom:O_R* @atom:Si_3 @atom:* @dihedral:Zn-O_Rw-Si_3 @atom:Zn @atom:O_R* @atom:Si_3 @atom:* @dihedral:Hw-O_Rw-Si_3 @atom:H* @atom:O_R* @atom:Si_3 @atom:* @dihedral:C_3w-O_Rw-Si_3 @atom:C_3* @atom:O_R* @atom:Si_3 @atom:* @dihedral:C_1w-O_Rw-Si_3 @atom:C_1* @atom:O_R* @atom:Si_3 @atom:* @dihedral:N_3w-O_Rw-Si_3 @atom:N_3* @atom:O_R* @atom:Si_3 @atom:* @dihedral:N_1w-O_Rw-Si_3 @atom:N_1* @atom:O_R* @atom:Si_3 @atom:* @dihedral:O_3w-O_Rw-Si_3 @atom:O_3* @atom:O_R* @atom:Si_3 @atom:* @dihedral:O_1w-O_Rw-Si_3 @atom:O_1* @atom:O_R* @atom:Si_3 @atom:* @dihedral:Fw-O_Rw-Si_3 @atom:F* @atom:O_R* @atom:Si_3 @atom:* @dihedral:B_3-O_Rw-P_3_d2 @atom:B_3 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Cl-O_Rw-P_3_d2 @atom:Cl @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Br-O_Rw-P_3_d2 @atom:Br @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:I-O_Rw-P_3_d2 @atom:I @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Al_3_d1-O_Rw-P_3_d2 @atom:Al_3_d1 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Al_3_d2-O_Rw-P_3_d2 @atom:Al_3_d2 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Si_3-O_Rw-P_3_d2 @atom:Si_3 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:P_3_d2-O_Rw-P_3_d2 @atom:P_3_d2 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:P_3_d3-O_Rw-P_3_d2 @atom:P_3_d3 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:P_3_d4-O_Rw-P_3_d2 @atom:P_3_d4 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:S_3-O_Rw-P_3_d2 @atom:S_3 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Ga_3-O_Rw-P_3_d2 @atom:Ga_3 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d1-O_Rw-P_3_d2 @atom:Ge_3_d1 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d2-O_Rw-P_3_d2 @atom:Ge_3_d2 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d3-O_Rw-P_3_d2 @atom:Ge_3_d3 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:As_3_d1-O_Rw-P_3_d2 @atom:As_3_d1 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:As_3_d2-O_Rw-P_3_d2 @atom:As_3_d2 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:As_3_d3-O_Rw-P_3_d2 @atom:As_3_d3 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:As_3_d4-O_Rw-P_3_d2 @atom:As_3_d4 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Se_3_d1-O_Rw-P_3_d2 @atom:Se_3_d1 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Se_3_d2-O_Rw-P_3_d2 @atom:Se_3_d2 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Se_3_d3-O_Rw-P_3_d2 @atom:Se_3_d3 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Se_3_d5-O_Rw-P_3_d2 @atom:Se_3_d5 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:In_3_d1-O_Rw-P_3_d2 @atom:In_3_d1 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:In_3_d2-O_Rw-P_3_d2 @atom:In_3_d2 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d2-O_Rw-P_3_d2 @atom:Sn_3_d2 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d3-O_Rw-P_3_d2 @atom:Sn_3_d3 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d2-O_Rw-P_3_d2 @atom:Sb_3_d2 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d3-O_Rw-P_3_d2 @atom:Sb_3_d3 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d4-O_Rw-P_3_d2 @atom:Sb_3_d4 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Te_3_d1-O_Rw-P_3_d2 @atom:Te_3_d1 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Te_3_d2-O_Rw-P_3_d2 @atom:Te_3_d2 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Te_3_d3-O_Rw-P_3_d2 @atom:Te_3_d3 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Te_3_d5-O_Rw-P_3_d2 @atom:Te_3_d5 @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Na-O_Rw-P_3_d2 @atom:Na @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Ca-O_Rw-P_3_d2 @atom:Ca @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Fe-O_Rw-P_3_d2 @atom:Fe @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Zn-O_Rw-P_3_d2 @atom:Zn @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Hw-O_Rw-P_3_d2 @atom:H* @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:C_3w-O_Rw-P_3_d2 @atom:C_3* @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:C_1w-O_Rw-P_3_d2 @atom:C_1* @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:N_3w-O_Rw-P_3_d2 @atom:N_3* @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:N_1w-O_Rw-P_3_d2 @atom:N_1* @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:O_3w-O_Rw-P_3_d2 @atom:O_3* @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:O_1w-O_Rw-P_3_d2 @atom:O_1* @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:Fw-O_Rw-P_3_d2 @atom:F* @atom:O_R* @atom:P_3_d2 @atom:* @dihedral:B_3-O_Rw-P_3_d3 @atom:B_3 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Cl-O_Rw-P_3_d3 @atom:Cl @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Br-O_Rw-P_3_d3 @atom:Br @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:I-O_Rw-P_3_d3 @atom:I @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Al_3_d1-O_Rw-P_3_d3 @atom:Al_3_d1 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Al_3_d2-O_Rw-P_3_d3 @atom:Al_3_d2 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Si_3-O_Rw-P_3_d3 @atom:Si_3 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:P_3_d2-O_Rw-P_3_d3 @atom:P_3_d2 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:P_3_d3-O_Rw-P_3_d3 @atom:P_3_d3 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:P_3_d4-O_Rw-P_3_d3 @atom:P_3_d4 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:S_3-O_Rw-P_3_d3 @atom:S_3 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Ga_3-O_Rw-P_3_d3 @atom:Ga_3 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d1-O_Rw-P_3_d3 @atom:Ge_3_d1 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d2-O_Rw-P_3_d3 @atom:Ge_3_d2 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d3-O_Rw-P_3_d3 @atom:Ge_3_d3 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:As_3_d1-O_Rw-P_3_d3 @atom:As_3_d1 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:As_3_d2-O_Rw-P_3_d3 @atom:As_3_d2 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:As_3_d3-O_Rw-P_3_d3 @atom:As_3_d3 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:As_3_d4-O_Rw-P_3_d3 @atom:As_3_d4 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Se_3_d1-O_Rw-P_3_d3 @atom:Se_3_d1 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Se_3_d2-O_Rw-P_3_d3 @atom:Se_3_d2 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Se_3_d3-O_Rw-P_3_d3 @atom:Se_3_d3 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Se_3_d5-O_Rw-P_3_d3 @atom:Se_3_d5 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:In_3_d1-O_Rw-P_3_d3 @atom:In_3_d1 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:In_3_d2-O_Rw-P_3_d3 @atom:In_3_d2 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d2-O_Rw-P_3_d3 @atom:Sn_3_d2 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d3-O_Rw-P_3_d3 @atom:Sn_3_d3 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d2-O_Rw-P_3_d3 @atom:Sb_3_d2 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d3-O_Rw-P_3_d3 @atom:Sb_3_d3 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d4-O_Rw-P_3_d3 @atom:Sb_3_d4 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Te_3_d1-O_Rw-P_3_d3 @atom:Te_3_d1 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Te_3_d2-O_Rw-P_3_d3 @atom:Te_3_d2 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Te_3_d3-O_Rw-P_3_d3 @atom:Te_3_d3 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Te_3_d5-O_Rw-P_3_d3 @atom:Te_3_d5 @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Na-O_Rw-P_3_d3 @atom:Na @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Ca-O_Rw-P_3_d3 @atom:Ca @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Fe-O_Rw-P_3_d3 @atom:Fe @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Zn-O_Rw-P_3_d3 @atom:Zn @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Hw-O_Rw-P_3_d3 @atom:H* @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:C_3w-O_Rw-P_3_d3 @atom:C_3* @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:C_1w-O_Rw-P_3_d3 @atom:C_1* @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:N_3w-O_Rw-P_3_d3 @atom:N_3* @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:N_1w-O_Rw-P_3_d3 @atom:N_1* @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:O_3w-O_Rw-P_3_d3 @atom:O_3* @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:O_1w-O_Rw-P_3_d3 @atom:O_1* @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:Fw-O_Rw-P_3_d3 @atom:F* @atom:O_R* @atom:P_3_d3 @atom:* @dihedral:B_3-O_Rw-P_3_d4 @atom:B_3 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Cl-O_Rw-P_3_d4 @atom:Cl @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Br-O_Rw-P_3_d4 @atom:Br @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:I-O_Rw-P_3_d4 @atom:I @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Al_3_d1-O_Rw-P_3_d4 @atom:Al_3_d1 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Al_3_d2-O_Rw-P_3_d4 @atom:Al_3_d2 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Si_3-O_Rw-P_3_d4 @atom:Si_3 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:P_3_d2-O_Rw-P_3_d4 @atom:P_3_d2 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:P_3_d3-O_Rw-P_3_d4 @atom:P_3_d3 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:P_3_d4-O_Rw-P_3_d4 @atom:P_3_d4 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:S_3-O_Rw-P_3_d4 @atom:S_3 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Ga_3-O_Rw-P_3_d4 @atom:Ga_3 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d1-O_Rw-P_3_d4 @atom:Ge_3_d1 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d2-O_Rw-P_3_d4 @atom:Ge_3_d2 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d3-O_Rw-P_3_d4 @atom:Ge_3_d3 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:As_3_d1-O_Rw-P_3_d4 @atom:As_3_d1 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:As_3_d2-O_Rw-P_3_d4 @atom:As_3_d2 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:As_3_d3-O_Rw-P_3_d4 @atom:As_3_d3 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:As_3_d4-O_Rw-P_3_d4 @atom:As_3_d4 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Se_3_d1-O_Rw-P_3_d4 @atom:Se_3_d1 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Se_3_d2-O_Rw-P_3_d4 @atom:Se_3_d2 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Se_3_d3-O_Rw-P_3_d4 @atom:Se_3_d3 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Se_3_d5-O_Rw-P_3_d4 @atom:Se_3_d5 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:In_3_d1-O_Rw-P_3_d4 @atom:In_3_d1 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:In_3_d2-O_Rw-P_3_d4 @atom:In_3_d2 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d2-O_Rw-P_3_d4 @atom:Sn_3_d2 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d3-O_Rw-P_3_d4 @atom:Sn_3_d3 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d2-O_Rw-P_3_d4 @atom:Sb_3_d2 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d3-O_Rw-P_3_d4 @atom:Sb_3_d3 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d4-O_Rw-P_3_d4 @atom:Sb_3_d4 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Te_3_d1-O_Rw-P_3_d4 @atom:Te_3_d1 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Te_3_d2-O_Rw-P_3_d4 @atom:Te_3_d2 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Te_3_d3-O_Rw-P_3_d4 @atom:Te_3_d3 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Te_3_d5-O_Rw-P_3_d4 @atom:Te_3_d5 @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Na-O_Rw-P_3_d4 @atom:Na @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Ca-O_Rw-P_3_d4 @atom:Ca @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Fe-O_Rw-P_3_d4 @atom:Fe @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Zn-O_Rw-P_3_d4 @atom:Zn @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Hw-O_Rw-P_3_d4 @atom:H* @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:C_3w-O_Rw-P_3_d4 @atom:C_3* @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:C_1w-O_Rw-P_3_d4 @atom:C_1* @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:N_3w-O_Rw-P_3_d4 @atom:N_3* @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:N_1w-O_Rw-P_3_d4 @atom:N_1* @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:O_3w-O_Rw-P_3_d4 @atom:O_3* @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:O_1w-O_Rw-P_3_d4 @atom:O_1* @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:Fw-O_Rw-P_3_d4 @atom:F* @atom:O_R* @atom:P_3_d4 @atom:* @dihedral:B_3-O_Rw-S_3 @atom:B_3 @atom:O_R* @atom:S_3 @atom:* @dihedral:Cl-O_Rw-S_3 @atom:Cl @atom:O_R* @atom:S_3 @atom:* @dihedral:Br-O_Rw-S_3 @atom:Br @atom:O_R* @atom:S_3 @atom:* @dihedral:I-O_Rw-S_3 @atom:I @atom:O_R* @atom:S_3 @atom:* @dihedral:Al_3_d1-O_Rw-S_3 @atom:Al_3_d1 @atom:O_R* @atom:S_3 @atom:* @dihedral:Al_3_d2-O_Rw-S_3 @atom:Al_3_d2 @atom:O_R* @atom:S_3 @atom:* @dihedral:Si_3-O_Rw-S_3 @atom:Si_3 @atom:O_R* @atom:S_3 @atom:* @dihedral:P_3_d2-O_Rw-S_3 @atom:P_3_d2 @atom:O_R* @atom:S_3 @atom:* @dihedral:P_3_d3-O_Rw-S_3 @atom:P_3_d3 @atom:O_R* @atom:S_3 @atom:* @dihedral:P_3_d4-O_Rw-S_3 @atom:P_3_d4 @atom:O_R* @atom:S_3 @atom:* @dihedral:S_3-O_Rw-S_3 @atom:S_3 @atom:O_R* @atom:S_3 @atom:* @dihedral:Ga_3-O_Rw-S_3 @atom:Ga_3 @atom:O_R* @atom:S_3 @atom:* @dihedral:Ge_3_d1-O_Rw-S_3 @atom:Ge_3_d1 @atom:O_R* @atom:S_3 @atom:* @dihedral:Ge_3_d2-O_Rw-S_3 @atom:Ge_3_d2 @atom:O_R* @atom:S_3 @atom:* @dihedral:Ge_3_d3-O_Rw-S_3 @atom:Ge_3_d3 @atom:O_R* @atom:S_3 @atom:* @dihedral:As_3_d1-O_Rw-S_3 @atom:As_3_d1 @atom:O_R* @atom:S_3 @atom:* @dihedral:As_3_d2-O_Rw-S_3 @atom:As_3_d2 @atom:O_R* @atom:S_3 @atom:* @dihedral:As_3_d3-O_Rw-S_3 @atom:As_3_d3 @atom:O_R* @atom:S_3 @atom:* @dihedral:As_3_d4-O_Rw-S_3 @atom:As_3_d4 @atom:O_R* @atom:S_3 @atom:* @dihedral:Se_3_d1-O_Rw-S_3 @atom:Se_3_d1 @atom:O_R* @atom:S_3 @atom:* @dihedral:Se_3_d2-O_Rw-S_3 @atom:Se_3_d2 @atom:O_R* @atom:S_3 @atom:* @dihedral:Se_3_d3-O_Rw-S_3 @atom:Se_3_d3 @atom:O_R* @atom:S_3 @atom:* @dihedral:Se_3_d5-O_Rw-S_3 @atom:Se_3_d5 @atom:O_R* @atom:S_3 @atom:* @dihedral:In_3_d1-O_Rw-S_3 @atom:In_3_d1 @atom:O_R* @atom:S_3 @atom:* @dihedral:In_3_d2-O_Rw-S_3 @atom:In_3_d2 @atom:O_R* @atom:S_3 @atom:* @dihedral:Sn_3_d2-O_Rw-S_3 @atom:Sn_3_d2 @atom:O_R* @atom:S_3 @atom:* @dihedral:Sn_3_d3-O_Rw-S_3 @atom:Sn_3_d3 @atom:O_R* @atom:S_3 @atom:* @dihedral:Sb_3_d2-O_Rw-S_3 @atom:Sb_3_d2 @atom:O_R* @atom:S_3 @atom:* @dihedral:Sb_3_d3-O_Rw-S_3 @atom:Sb_3_d3 @atom:O_R* @atom:S_3 @atom:* @dihedral:Sb_3_d4-O_Rw-S_3 @atom:Sb_3_d4 @atom:O_R* @atom:S_3 @atom:* @dihedral:Te_3_d1-O_Rw-S_3 @atom:Te_3_d1 @atom:O_R* @atom:S_3 @atom:* @dihedral:Te_3_d2-O_Rw-S_3 @atom:Te_3_d2 @atom:O_R* @atom:S_3 @atom:* @dihedral:Te_3_d3-O_Rw-S_3 @atom:Te_3_d3 @atom:O_R* @atom:S_3 @atom:* @dihedral:Te_3_d5-O_Rw-S_3 @atom:Te_3_d5 @atom:O_R* @atom:S_3 @atom:* @dihedral:Na-O_Rw-S_3 @atom:Na @atom:O_R* @atom:S_3 @atom:* @dihedral:Ca-O_Rw-S_3 @atom:Ca @atom:O_R* @atom:S_3 @atom:* @dihedral:Fe-O_Rw-S_3 @atom:Fe @atom:O_R* @atom:S_3 @atom:* @dihedral:Zn-O_Rw-S_3 @atom:Zn @atom:O_R* @atom:S_3 @atom:* @dihedral:Hw-O_Rw-S_3 @atom:H* @atom:O_R* @atom:S_3 @atom:* @dihedral:C_3w-O_Rw-S_3 @atom:C_3* @atom:O_R* @atom:S_3 @atom:* @dihedral:C_1w-O_Rw-S_3 @atom:C_1* @atom:O_R* @atom:S_3 @atom:* @dihedral:N_3w-O_Rw-S_3 @atom:N_3* @atom:O_R* @atom:S_3 @atom:* @dihedral:N_1w-O_Rw-S_3 @atom:N_1* @atom:O_R* @atom:S_3 @atom:* @dihedral:O_3w-O_Rw-S_3 @atom:O_3* @atom:O_R* @atom:S_3 @atom:* @dihedral:O_1w-O_Rw-S_3 @atom:O_1* @atom:O_R* @atom:S_3 @atom:* @dihedral:Fw-O_Rw-S_3 @atom:F* @atom:O_R* @atom:S_3 @atom:* @dihedral:B_3-O_Rw-Ga_3 @atom:B_3 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Cl-O_Rw-Ga_3 @atom:Cl @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Br-O_Rw-Ga_3 @atom:Br @atom:O_R* @atom:Ga_3 @atom:* @dihedral:I-O_Rw-Ga_3 @atom:I @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Al_3_d1-O_Rw-Ga_3 @atom:Al_3_d1 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Al_3_d2-O_Rw-Ga_3 @atom:Al_3_d2 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Si_3-O_Rw-Ga_3 @atom:Si_3 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:P_3_d2-O_Rw-Ga_3 @atom:P_3_d2 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:P_3_d3-O_Rw-Ga_3 @atom:P_3_d3 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:P_3_d4-O_Rw-Ga_3 @atom:P_3_d4 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:S_3-O_Rw-Ga_3 @atom:S_3 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Ga_3-O_Rw-Ga_3 @atom:Ga_3 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Ge_3_d1-O_Rw-Ga_3 @atom:Ge_3_d1 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Ge_3_d2-O_Rw-Ga_3 @atom:Ge_3_d2 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Ge_3_d3-O_Rw-Ga_3 @atom:Ge_3_d3 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:As_3_d1-O_Rw-Ga_3 @atom:As_3_d1 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:As_3_d2-O_Rw-Ga_3 @atom:As_3_d2 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:As_3_d3-O_Rw-Ga_3 @atom:As_3_d3 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:As_3_d4-O_Rw-Ga_3 @atom:As_3_d4 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Se_3_d1-O_Rw-Ga_3 @atom:Se_3_d1 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Se_3_d2-O_Rw-Ga_3 @atom:Se_3_d2 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Se_3_d3-O_Rw-Ga_3 @atom:Se_3_d3 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Se_3_d5-O_Rw-Ga_3 @atom:Se_3_d5 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:In_3_d1-O_Rw-Ga_3 @atom:In_3_d1 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:In_3_d2-O_Rw-Ga_3 @atom:In_3_d2 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Sn_3_d2-O_Rw-Ga_3 @atom:Sn_3_d2 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Sn_3_d3-O_Rw-Ga_3 @atom:Sn_3_d3 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Sb_3_d2-O_Rw-Ga_3 @atom:Sb_3_d2 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Sb_3_d3-O_Rw-Ga_3 @atom:Sb_3_d3 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Sb_3_d4-O_Rw-Ga_3 @atom:Sb_3_d4 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Te_3_d1-O_Rw-Ga_3 @atom:Te_3_d1 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Te_3_d2-O_Rw-Ga_3 @atom:Te_3_d2 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Te_3_d3-O_Rw-Ga_3 @atom:Te_3_d3 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Te_3_d5-O_Rw-Ga_3 @atom:Te_3_d5 @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Na-O_Rw-Ga_3 @atom:Na @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Ca-O_Rw-Ga_3 @atom:Ca @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Fe-O_Rw-Ga_3 @atom:Fe @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Zn-O_Rw-Ga_3 @atom:Zn @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Hw-O_Rw-Ga_3 @atom:H* @atom:O_R* @atom:Ga_3 @atom:* @dihedral:C_3w-O_Rw-Ga_3 @atom:C_3* @atom:O_R* @atom:Ga_3 @atom:* @dihedral:C_1w-O_Rw-Ga_3 @atom:C_1* @atom:O_R* @atom:Ga_3 @atom:* @dihedral:N_3w-O_Rw-Ga_3 @atom:N_3* @atom:O_R* @atom:Ga_3 @atom:* @dihedral:N_1w-O_Rw-Ga_3 @atom:N_1* @atom:O_R* @atom:Ga_3 @atom:* @dihedral:O_3w-O_Rw-Ga_3 @atom:O_3* @atom:O_R* @atom:Ga_3 @atom:* @dihedral:O_1w-O_Rw-Ga_3 @atom:O_1* @atom:O_R* @atom:Ga_3 @atom:* @dihedral:Fw-O_Rw-Ga_3 @atom:F* @atom:O_R* @atom:Ga_3 @atom:* @dihedral:B_3-O_Rw-Ge_3_d1 @atom:B_3 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Cl-O_Rw-Ge_3_d1 @atom:Cl @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Br-O_Rw-Ge_3_d1 @atom:Br @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:I-O_Rw-Ge_3_d1 @atom:I @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d1-O_Rw-Ge_3_d1 @atom:Al_3_d1 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d2-O_Rw-Ge_3_d1 @atom:Al_3_d2 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Si_3-O_Rw-Ge_3_d1 @atom:Si_3 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d2-O_Rw-Ge_3_d1 @atom:P_3_d2 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d3-O_Rw-Ge_3_d1 @atom:P_3_d3 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d4-O_Rw-Ge_3_d1 @atom:P_3_d4 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:S_3-O_Rw-Ge_3_d1 @atom:S_3 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Ga_3-O_Rw-Ge_3_d1 @atom:Ga_3 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d1-O_Rw-Ge_3_d1 @atom:Ge_3_d1 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d2-O_Rw-Ge_3_d1 @atom:Ge_3_d2 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d3-O_Rw-Ge_3_d1 @atom:Ge_3_d3 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d1-O_Rw-Ge_3_d1 @atom:As_3_d1 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d2-O_Rw-Ge_3_d1 @atom:As_3_d2 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d3-O_Rw-Ge_3_d1 @atom:As_3_d3 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d4-O_Rw-Ge_3_d1 @atom:As_3_d4 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d1-O_Rw-Ge_3_d1 @atom:Se_3_d1 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d2-O_Rw-Ge_3_d1 @atom:Se_3_d2 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d3-O_Rw-Ge_3_d1 @atom:Se_3_d3 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d5-O_Rw-Ge_3_d1 @atom:Se_3_d5 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d1-O_Rw-Ge_3_d1 @atom:In_3_d1 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d2-O_Rw-Ge_3_d1 @atom:In_3_d2 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d2-O_Rw-Ge_3_d1 @atom:Sn_3_d2 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d3-O_Rw-Ge_3_d1 @atom:Sn_3_d3 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d2-O_Rw-Ge_3_d1 @atom:Sb_3_d2 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d3-O_Rw-Ge_3_d1 @atom:Sb_3_d3 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d4-O_Rw-Ge_3_d1 @atom:Sb_3_d4 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d1-O_Rw-Ge_3_d1 @atom:Te_3_d1 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d2-O_Rw-Ge_3_d1 @atom:Te_3_d2 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d3-O_Rw-Ge_3_d1 @atom:Te_3_d3 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d5-O_Rw-Ge_3_d1 @atom:Te_3_d5 @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Na-O_Rw-Ge_3_d1 @atom:Na @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Ca-O_Rw-Ge_3_d1 @atom:Ca @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Fe-O_Rw-Ge_3_d1 @atom:Fe @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Zn-O_Rw-Ge_3_d1 @atom:Zn @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Hw-O_Rw-Ge_3_d1 @atom:H* @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:C_3w-O_Rw-Ge_3_d1 @atom:C_3* @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:C_1w-O_Rw-Ge_3_d1 @atom:C_1* @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:N_3w-O_Rw-Ge_3_d1 @atom:N_3* @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:N_1w-O_Rw-Ge_3_d1 @atom:N_1* @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:O_3w-O_Rw-Ge_3_d1 @atom:O_3* @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:O_1w-O_Rw-Ge_3_d1 @atom:O_1* @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:Fw-O_Rw-Ge_3_d1 @atom:F* @atom:O_R* @atom:Ge_3_d1 @atom:* @dihedral:B_3-O_Rw-Ge_3_d2 @atom:B_3 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Cl-O_Rw-Ge_3_d2 @atom:Cl @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Br-O_Rw-Ge_3_d2 @atom:Br @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:I-O_Rw-Ge_3_d2 @atom:I @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d1-O_Rw-Ge_3_d2 @atom:Al_3_d1 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d2-O_Rw-Ge_3_d2 @atom:Al_3_d2 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Si_3-O_Rw-Ge_3_d2 @atom:Si_3 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d2-O_Rw-Ge_3_d2 @atom:P_3_d2 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d3-O_Rw-Ge_3_d2 @atom:P_3_d3 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d4-O_Rw-Ge_3_d2 @atom:P_3_d4 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:S_3-O_Rw-Ge_3_d2 @atom:S_3 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Ga_3-O_Rw-Ge_3_d2 @atom:Ga_3 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d1-O_Rw-Ge_3_d2 @atom:Ge_3_d1 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d2-O_Rw-Ge_3_d2 @atom:Ge_3_d2 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d3-O_Rw-Ge_3_d2 @atom:Ge_3_d3 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d1-O_Rw-Ge_3_d2 @atom:As_3_d1 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d2-O_Rw-Ge_3_d2 @atom:As_3_d2 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d3-O_Rw-Ge_3_d2 @atom:As_3_d3 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d4-O_Rw-Ge_3_d2 @atom:As_3_d4 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d1-O_Rw-Ge_3_d2 @atom:Se_3_d1 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d2-O_Rw-Ge_3_d2 @atom:Se_3_d2 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d3-O_Rw-Ge_3_d2 @atom:Se_3_d3 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d5-O_Rw-Ge_3_d2 @atom:Se_3_d5 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d1-O_Rw-Ge_3_d2 @atom:In_3_d1 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d2-O_Rw-Ge_3_d2 @atom:In_3_d2 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d2-O_Rw-Ge_3_d2 @atom:Sn_3_d2 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d3-O_Rw-Ge_3_d2 @atom:Sn_3_d3 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d2-O_Rw-Ge_3_d2 @atom:Sb_3_d2 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d3-O_Rw-Ge_3_d2 @atom:Sb_3_d3 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d4-O_Rw-Ge_3_d2 @atom:Sb_3_d4 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d1-O_Rw-Ge_3_d2 @atom:Te_3_d1 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d2-O_Rw-Ge_3_d2 @atom:Te_3_d2 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d3-O_Rw-Ge_3_d2 @atom:Te_3_d3 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d5-O_Rw-Ge_3_d2 @atom:Te_3_d5 @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Na-O_Rw-Ge_3_d2 @atom:Na @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Ca-O_Rw-Ge_3_d2 @atom:Ca @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Fe-O_Rw-Ge_3_d2 @atom:Fe @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Zn-O_Rw-Ge_3_d2 @atom:Zn @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Hw-O_Rw-Ge_3_d2 @atom:H* @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:C_3w-O_Rw-Ge_3_d2 @atom:C_3* @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:C_1w-O_Rw-Ge_3_d2 @atom:C_1* @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:N_3w-O_Rw-Ge_3_d2 @atom:N_3* @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:N_1w-O_Rw-Ge_3_d2 @atom:N_1* @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:O_3w-O_Rw-Ge_3_d2 @atom:O_3* @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:O_1w-O_Rw-Ge_3_d2 @atom:O_1* @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:Fw-O_Rw-Ge_3_d2 @atom:F* @atom:O_R* @atom:Ge_3_d2 @atom:* @dihedral:B_3-O_Rw-Ge_3_d3 @atom:B_3 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Cl-O_Rw-Ge_3_d3 @atom:Cl @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Br-O_Rw-Ge_3_d3 @atom:Br @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:I-O_Rw-Ge_3_d3 @atom:I @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d1-O_Rw-Ge_3_d3 @atom:Al_3_d1 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d2-O_Rw-Ge_3_d3 @atom:Al_3_d2 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Si_3-O_Rw-Ge_3_d3 @atom:Si_3 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d2-O_Rw-Ge_3_d3 @atom:P_3_d2 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d3-O_Rw-Ge_3_d3 @atom:P_3_d3 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d4-O_Rw-Ge_3_d3 @atom:P_3_d4 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:S_3-O_Rw-Ge_3_d3 @atom:S_3 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Ga_3-O_Rw-Ge_3_d3 @atom:Ga_3 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d1-O_Rw-Ge_3_d3 @atom:Ge_3_d1 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d2-O_Rw-Ge_3_d3 @atom:Ge_3_d2 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d3-O_Rw-Ge_3_d3 @atom:Ge_3_d3 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d1-O_Rw-Ge_3_d3 @atom:As_3_d1 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d2-O_Rw-Ge_3_d3 @atom:As_3_d2 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d3-O_Rw-Ge_3_d3 @atom:As_3_d3 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d4-O_Rw-Ge_3_d3 @atom:As_3_d4 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d1-O_Rw-Ge_3_d3 @atom:Se_3_d1 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d2-O_Rw-Ge_3_d3 @atom:Se_3_d2 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d3-O_Rw-Ge_3_d3 @atom:Se_3_d3 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d5-O_Rw-Ge_3_d3 @atom:Se_3_d5 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d1-O_Rw-Ge_3_d3 @atom:In_3_d1 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d2-O_Rw-Ge_3_d3 @atom:In_3_d2 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d2-O_Rw-Ge_3_d3 @atom:Sn_3_d2 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d3-O_Rw-Ge_3_d3 @atom:Sn_3_d3 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d2-O_Rw-Ge_3_d3 @atom:Sb_3_d2 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d3-O_Rw-Ge_3_d3 @atom:Sb_3_d3 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d4-O_Rw-Ge_3_d3 @atom:Sb_3_d4 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d1-O_Rw-Ge_3_d3 @atom:Te_3_d1 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d2-O_Rw-Ge_3_d3 @atom:Te_3_d2 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d3-O_Rw-Ge_3_d3 @atom:Te_3_d3 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d5-O_Rw-Ge_3_d3 @atom:Te_3_d5 @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Na-O_Rw-Ge_3_d3 @atom:Na @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Ca-O_Rw-Ge_3_d3 @atom:Ca @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Fe-O_Rw-Ge_3_d3 @atom:Fe @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Zn-O_Rw-Ge_3_d3 @atom:Zn @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Hw-O_Rw-Ge_3_d3 @atom:H* @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:C_3w-O_Rw-Ge_3_d3 @atom:C_3* @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:C_1w-O_Rw-Ge_3_d3 @atom:C_1* @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:N_3w-O_Rw-Ge_3_d3 @atom:N_3* @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:N_1w-O_Rw-Ge_3_d3 @atom:N_1* @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:O_3w-O_Rw-Ge_3_d3 @atom:O_3* @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:O_1w-O_Rw-Ge_3_d3 @atom:O_1* @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:Fw-O_Rw-Ge_3_d3 @atom:F* @atom:O_R* @atom:Ge_3_d3 @atom:* @dihedral:B_3-O_Rw-As_3_d1 @atom:B_3 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Cl-O_Rw-As_3_d1 @atom:Cl @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Br-O_Rw-As_3_d1 @atom:Br @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:I-O_Rw-As_3_d1 @atom:I @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Al_3_d1-O_Rw-As_3_d1 @atom:Al_3_d1 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Al_3_d2-O_Rw-As_3_d1 @atom:Al_3_d2 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Si_3-O_Rw-As_3_d1 @atom:Si_3 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:P_3_d2-O_Rw-As_3_d1 @atom:P_3_d2 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:P_3_d3-O_Rw-As_3_d1 @atom:P_3_d3 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:P_3_d4-O_Rw-As_3_d1 @atom:P_3_d4 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:S_3-O_Rw-As_3_d1 @atom:S_3 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Ga_3-O_Rw-As_3_d1 @atom:Ga_3 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d1-O_Rw-As_3_d1 @atom:Ge_3_d1 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d2-O_Rw-As_3_d1 @atom:Ge_3_d2 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d3-O_Rw-As_3_d1 @atom:Ge_3_d3 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:As_3_d1-O_Rw-As_3_d1 @atom:As_3_d1 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:As_3_d2-O_Rw-As_3_d1 @atom:As_3_d2 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:As_3_d3-O_Rw-As_3_d1 @atom:As_3_d3 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:As_3_d4-O_Rw-As_3_d1 @atom:As_3_d4 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Se_3_d1-O_Rw-As_3_d1 @atom:Se_3_d1 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Se_3_d2-O_Rw-As_3_d1 @atom:Se_3_d2 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Se_3_d3-O_Rw-As_3_d1 @atom:Se_3_d3 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Se_3_d5-O_Rw-As_3_d1 @atom:Se_3_d5 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:In_3_d1-O_Rw-As_3_d1 @atom:In_3_d1 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:In_3_d2-O_Rw-As_3_d1 @atom:In_3_d2 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d2-O_Rw-As_3_d1 @atom:Sn_3_d2 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d3-O_Rw-As_3_d1 @atom:Sn_3_d3 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d2-O_Rw-As_3_d1 @atom:Sb_3_d2 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d3-O_Rw-As_3_d1 @atom:Sb_3_d3 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d4-O_Rw-As_3_d1 @atom:Sb_3_d4 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Te_3_d1-O_Rw-As_3_d1 @atom:Te_3_d1 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Te_3_d2-O_Rw-As_3_d1 @atom:Te_3_d2 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Te_3_d3-O_Rw-As_3_d1 @atom:Te_3_d3 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Te_3_d5-O_Rw-As_3_d1 @atom:Te_3_d5 @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Na-O_Rw-As_3_d1 @atom:Na @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Ca-O_Rw-As_3_d1 @atom:Ca @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Fe-O_Rw-As_3_d1 @atom:Fe @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Zn-O_Rw-As_3_d1 @atom:Zn @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Hw-O_Rw-As_3_d1 @atom:H* @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:C_3w-O_Rw-As_3_d1 @atom:C_3* @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:C_1w-O_Rw-As_3_d1 @atom:C_1* @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:N_3w-O_Rw-As_3_d1 @atom:N_3* @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:N_1w-O_Rw-As_3_d1 @atom:N_1* @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:O_3w-O_Rw-As_3_d1 @atom:O_3* @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:O_1w-O_Rw-As_3_d1 @atom:O_1* @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:Fw-O_Rw-As_3_d1 @atom:F* @atom:O_R* @atom:As_3_d1 @atom:* @dihedral:B_3-O_Rw-As_3_d2 @atom:B_3 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Cl-O_Rw-As_3_d2 @atom:Cl @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Br-O_Rw-As_3_d2 @atom:Br @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:I-O_Rw-As_3_d2 @atom:I @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Al_3_d1-O_Rw-As_3_d2 @atom:Al_3_d1 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Al_3_d2-O_Rw-As_3_d2 @atom:Al_3_d2 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Si_3-O_Rw-As_3_d2 @atom:Si_3 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:P_3_d2-O_Rw-As_3_d2 @atom:P_3_d2 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:P_3_d3-O_Rw-As_3_d2 @atom:P_3_d3 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:P_3_d4-O_Rw-As_3_d2 @atom:P_3_d4 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:S_3-O_Rw-As_3_d2 @atom:S_3 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Ga_3-O_Rw-As_3_d2 @atom:Ga_3 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d1-O_Rw-As_3_d2 @atom:Ge_3_d1 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d2-O_Rw-As_3_d2 @atom:Ge_3_d2 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d3-O_Rw-As_3_d2 @atom:Ge_3_d3 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:As_3_d1-O_Rw-As_3_d2 @atom:As_3_d1 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:As_3_d2-O_Rw-As_3_d2 @atom:As_3_d2 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:As_3_d3-O_Rw-As_3_d2 @atom:As_3_d3 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:As_3_d4-O_Rw-As_3_d2 @atom:As_3_d4 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Se_3_d1-O_Rw-As_3_d2 @atom:Se_3_d1 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Se_3_d2-O_Rw-As_3_d2 @atom:Se_3_d2 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Se_3_d3-O_Rw-As_3_d2 @atom:Se_3_d3 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Se_3_d5-O_Rw-As_3_d2 @atom:Se_3_d5 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:In_3_d1-O_Rw-As_3_d2 @atom:In_3_d1 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:In_3_d2-O_Rw-As_3_d2 @atom:In_3_d2 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d2-O_Rw-As_3_d2 @atom:Sn_3_d2 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d3-O_Rw-As_3_d2 @atom:Sn_3_d3 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d2-O_Rw-As_3_d2 @atom:Sb_3_d2 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d3-O_Rw-As_3_d2 @atom:Sb_3_d3 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d4-O_Rw-As_3_d2 @atom:Sb_3_d4 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Te_3_d1-O_Rw-As_3_d2 @atom:Te_3_d1 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Te_3_d2-O_Rw-As_3_d2 @atom:Te_3_d2 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Te_3_d3-O_Rw-As_3_d2 @atom:Te_3_d3 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Te_3_d5-O_Rw-As_3_d2 @atom:Te_3_d5 @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Na-O_Rw-As_3_d2 @atom:Na @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Ca-O_Rw-As_3_d2 @atom:Ca @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Fe-O_Rw-As_3_d2 @atom:Fe @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Zn-O_Rw-As_3_d2 @atom:Zn @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Hw-O_Rw-As_3_d2 @atom:H* @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:C_3w-O_Rw-As_3_d2 @atom:C_3* @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:C_1w-O_Rw-As_3_d2 @atom:C_1* @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:N_3w-O_Rw-As_3_d2 @atom:N_3* @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:N_1w-O_Rw-As_3_d2 @atom:N_1* @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:O_3w-O_Rw-As_3_d2 @atom:O_3* @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:O_1w-O_Rw-As_3_d2 @atom:O_1* @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:Fw-O_Rw-As_3_d2 @atom:F* @atom:O_R* @atom:As_3_d2 @atom:* @dihedral:B_3-O_Rw-As_3_d3 @atom:B_3 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Cl-O_Rw-As_3_d3 @atom:Cl @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Br-O_Rw-As_3_d3 @atom:Br @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:I-O_Rw-As_3_d3 @atom:I @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Al_3_d1-O_Rw-As_3_d3 @atom:Al_3_d1 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Al_3_d2-O_Rw-As_3_d3 @atom:Al_3_d2 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Si_3-O_Rw-As_3_d3 @atom:Si_3 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:P_3_d2-O_Rw-As_3_d3 @atom:P_3_d2 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:P_3_d3-O_Rw-As_3_d3 @atom:P_3_d3 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:P_3_d4-O_Rw-As_3_d3 @atom:P_3_d4 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:S_3-O_Rw-As_3_d3 @atom:S_3 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Ga_3-O_Rw-As_3_d3 @atom:Ga_3 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d1-O_Rw-As_3_d3 @atom:Ge_3_d1 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d2-O_Rw-As_3_d3 @atom:Ge_3_d2 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d3-O_Rw-As_3_d3 @atom:Ge_3_d3 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:As_3_d1-O_Rw-As_3_d3 @atom:As_3_d1 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:As_3_d2-O_Rw-As_3_d3 @atom:As_3_d2 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:As_3_d3-O_Rw-As_3_d3 @atom:As_3_d3 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:As_3_d4-O_Rw-As_3_d3 @atom:As_3_d4 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Se_3_d1-O_Rw-As_3_d3 @atom:Se_3_d1 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Se_3_d2-O_Rw-As_3_d3 @atom:Se_3_d2 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Se_3_d3-O_Rw-As_3_d3 @atom:Se_3_d3 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Se_3_d5-O_Rw-As_3_d3 @atom:Se_3_d5 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:In_3_d1-O_Rw-As_3_d3 @atom:In_3_d1 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:In_3_d2-O_Rw-As_3_d3 @atom:In_3_d2 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d2-O_Rw-As_3_d3 @atom:Sn_3_d2 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d3-O_Rw-As_3_d3 @atom:Sn_3_d3 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d2-O_Rw-As_3_d3 @atom:Sb_3_d2 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d3-O_Rw-As_3_d3 @atom:Sb_3_d3 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d4-O_Rw-As_3_d3 @atom:Sb_3_d4 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Te_3_d1-O_Rw-As_3_d3 @atom:Te_3_d1 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Te_3_d2-O_Rw-As_3_d3 @atom:Te_3_d2 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Te_3_d3-O_Rw-As_3_d3 @atom:Te_3_d3 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Te_3_d5-O_Rw-As_3_d3 @atom:Te_3_d5 @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Na-O_Rw-As_3_d3 @atom:Na @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Ca-O_Rw-As_3_d3 @atom:Ca @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Fe-O_Rw-As_3_d3 @atom:Fe @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Zn-O_Rw-As_3_d3 @atom:Zn @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Hw-O_Rw-As_3_d3 @atom:H* @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:C_3w-O_Rw-As_3_d3 @atom:C_3* @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:C_1w-O_Rw-As_3_d3 @atom:C_1* @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:N_3w-O_Rw-As_3_d3 @atom:N_3* @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:N_1w-O_Rw-As_3_d3 @atom:N_1* @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:O_3w-O_Rw-As_3_d3 @atom:O_3* @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:O_1w-O_Rw-As_3_d3 @atom:O_1* @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:Fw-O_Rw-As_3_d3 @atom:F* @atom:O_R* @atom:As_3_d3 @atom:* @dihedral:B_3-O_Rw-As_3_d4 @atom:B_3 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Cl-O_Rw-As_3_d4 @atom:Cl @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Br-O_Rw-As_3_d4 @atom:Br @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:I-O_Rw-As_3_d4 @atom:I @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Al_3_d1-O_Rw-As_3_d4 @atom:Al_3_d1 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Al_3_d2-O_Rw-As_3_d4 @atom:Al_3_d2 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Si_3-O_Rw-As_3_d4 @atom:Si_3 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:P_3_d2-O_Rw-As_3_d4 @atom:P_3_d2 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:P_3_d3-O_Rw-As_3_d4 @atom:P_3_d3 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:P_3_d4-O_Rw-As_3_d4 @atom:P_3_d4 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:S_3-O_Rw-As_3_d4 @atom:S_3 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Ga_3-O_Rw-As_3_d4 @atom:Ga_3 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d1-O_Rw-As_3_d4 @atom:Ge_3_d1 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d2-O_Rw-As_3_d4 @atom:Ge_3_d2 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d3-O_Rw-As_3_d4 @atom:Ge_3_d3 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:As_3_d1-O_Rw-As_3_d4 @atom:As_3_d1 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:As_3_d2-O_Rw-As_3_d4 @atom:As_3_d2 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:As_3_d3-O_Rw-As_3_d4 @atom:As_3_d3 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:As_3_d4-O_Rw-As_3_d4 @atom:As_3_d4 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Se_3_d1-O_Rw-As_3_d4 @atom:Se_3_d1 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Se_3_d2-O_Rw-As_3_d4 @atom:Se_3_d2 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Se_3_d3-O_Rw-As_3_d4 @atom:Se_3_d3 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Se_3_d5-O_Rw-As_3_d4 @atom:Se_3_d5 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:In_3_d1-O_Rw-As_3_d4 @atom:In_3_d1 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:In_3_d2-O_Rw-As_3_d4 @atom:In_3_d2 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d2-O_Rw-As_3_d4 @atom:Sn_3_d2 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d3-O_Rw-As_3_d4 @atom:Sn_3_d3 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d2-O_Rw-As_3_d4 @atom:Sb_3_d2 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d3-O_Rw-As_3_d4 @atom:Sb_3_d3 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d4-O_Rw-As_3_d4 @atom:Sb_3_d4 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Te_3_d1-O_Rw-As_3_d4 @atom:Te_3_d1 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Te_3_d2-O_Rw-As_3_d4 @atom:Te_3_d2 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Te_3_d3-O_Rw-As_3_d4 @atom:Te_3_d3 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Te_3_d5-O_Rw-As_3_d4 @atom:Te_3_d5 @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Na-O_Rw-As_3_d4 @atom:Na @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Ca-O_Rw-As_3_d4 @atom:Ca @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Fe-O_Rw-As_3_d4 @atom:Fe @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Zn-O_Rw-As_3_d4 @atom:Zn @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Hw-O_Rw-As_3_d4 @atom:H* @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:C_3w-O_Rw-As_3_d4 @atom:C_3* @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:C_1w-O_Rw-As_3_d4 @atom:C_1* @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:N_3w-O_Rw-As_3_d4 @atom:N_3* @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:N_1w-O_Rw-As_3_d4 @atom:N_1* @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:O_3w-O_Rw-As_3_d4 @atom:O_3* @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:O_1w-O_Rw-As_3_d4 @atom:O_1* @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:Fw-O_Rw-As_3_d4 @atom:F* @atom:O_R* @atom:As_3_d4 @atom:* @dihedral:B_3-O_Rw-Se_3_d1 @atom:B_3 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Cl-O_Rw-Se_3_d1 @atom:Cl @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Br-O_Rw-Se_3_d1 @atom:Br @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:I-O_Rw-Se_3_d1 @atom:I @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d1-O_Rw-Se_3_d1 @atom:Al_3_d1 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d2-O_Rw-Se_3_d1 @atom:Al_3_d2 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Si_3-O_Rw-Se_3_d1 @atom:Si_3 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:P_3_d2-O_Rw-Se_3_d1 @atom:P_3_d2 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:P_3_d3-O_Rw-Se_3_d1 @atom:P_3_d3 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:P_3_d4-O_Rw-Se_3_d1 @atom:P_3_d4 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:S_3-O_Rw-Se_3_d1 @atom:S_3 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Ga_3-O_Rw-Se_3_d1 @atom:Ga_3 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d1-O_Rw-Se_3_d1 @atom:Ge_3_d1 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d2-O_Rw-Se_3_d1 @atom:Ge_3_d2 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d3-O_Rw-Se_3_d1 @atom:Ge_3_d3 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:As_3_d1-O_Rw-Se_3_d1 @atom:As_3_d1 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:As_3_d2-O_Rw-Se_3_d1 @atom:As_3_d2 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:As_3_d3-O_Rw-Se_3_d1 @atom:As_3_d3 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:As_3_d4-O_Rw-Se_3_d1 @atom:As_3_d4 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d1-O_Rw-Se_3_d1 @atom:Se_3_d1 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d2-O_Rw-Se_3_d1 @atom:Se_3_d2 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d3-O_Rw-Se_3_d1 @atom:Se_3_d3 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d5-O_Rw-Se_3_d1 @atom:Se_3_d5 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:In_3_d1-O_Rw-Se_3_d1 @atom:In_3_d1 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:In_3_d2-O_Rw-Se_3_d1 @atom:In_3_d2 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d2-O_Rw-Se_3_d1 @atom:Sn_3_d2 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d3-O_Rw-Se_3_d1 @atom:Sn_3_d3 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d2-O_Rw-Se_3_d1 @atom:Sb_3_d2 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d3-O_Rw-Se_3_d1 @atom:Sb_3_d3 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d4-O_Rw-Se_3_d1 @atom:Sb_3_d4 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d1-O_Rw-Se_3_d1 @atom:Te_3_d1 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d2-O_Rw-Se_3_d1 @atom:Te_3_d2 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d3-O_Rw-Se_3_d1 @atom:Te_3_d3 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d5-O_Rw-Se_3_d1 @atom:Te_3_d5 @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Na-O_Rw-Se_3_d1 @atom:Na @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Ca-O_Rw-Se_3_d1 @atom:Ca @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Fe-O_Rw-Se_3_d1 @atom:Fe @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Zn-O_Rw-Se_3_d1 @atom:Zn @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Hw-O_Rw-Se_3_d1 @atom:H* @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:C_3w-O_Rw-Se_3_d1 @atom:C_3* @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:C_1w-O_Rw-Se_3_d1 @atom:C_1* @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:N_3w-O_Rw-Se_3_d1 @atom:N_3* @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:N_1w-O_Rw-Se_3_d1 @atom:N_1* @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:O_3w-O_Rw-Se_3_d1 @atom:O_3* @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:O_1w-O_Rw-Se_3_d1 @atom:O_1* @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:Fw-O_Rw-Se_3_d1 @atom:F* @atom:O_R* @atom:Se_3_d1 @atom:* @dihedral:B_3-O_Rw-Se_3_d2 @atom:B_3 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Cl-O_Rw-Se_3_d2 @atom:Cl @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Br-O_Rw-Se_3_d2 @atom:Br @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:I-O_Rw-Se_3_d2 @atom:I @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d1-O_Rw-Se_3_d2 @atom:Al_3_d1 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d2-O_Rw-Se_3_d2 @atom:Al_3_d2 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Si_3-O_Rw-Se_3_d2 @atom:Si_3 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:P_3_d2-O_Rw-Se_3_d2 @atom:P_3_d2 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:P_3_d3-O_Rw-Se_3_d2 @atom:P_3_d3 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:P_3_d4-O_Rw-Se_3_d2 @atom:P_3_d4 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:S_3-O_Rw-Se_3_d2 @atom:S_3 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Ga_3-O_Rw-Se_3_d2 @atom:Ga_3 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d1-O_Rw-Se_3_d2 @atom:Ge_3_d1 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d2-O_Rw-Se_3_d2 @atom:Ge_3_d2 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d3-O_Rw-Se_3_d2 @atom:Ge_3_d3 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:As_3_d1-O_Rw-Se_3_d2 @atom:As_3_d1 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:As_3_d2-O_Rw-Se_3_d2 @atom:As_3_d2 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:As_3_d3-O_Rw-Se_3_d2 @atom:As_3_d3 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:As_3_d4-O_Rw-Se_3_d2 @atom:As_3_d4 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d1-O_Rw-Se_3_d2 @atom:Se_3_d1 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d2-O_Rw-Se_3_d2 @atom:Se_3_d2 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d3-O_Rw-Se_3_d2 @atom:Se_3_d3 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d5-O_Rw-Se_3_d2 @atom:Se_3_d5 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:In_3_d1-O_Rw-Se_3_d2 @atom:In_3_d1 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:In_3_d2-O_Rw-Se_3_d2 @atom:In_3_d2 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d2-O_Rw-Se_3_d2 @atom:Sn_3_d2 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d3-O_Rw-Se_3_d2 @atom:Sn_3_d3 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d2-O_Rw-Se_3_d2 @atom:Sb_3_d2 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d3-O_Rw-Se_3_d2 @atom:Sb_3_d3 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d4-O_Rw-Se_3_d2 @atom:Sb_3_d4 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d1-O_Rw-Se_3_d2 @atom:Te_3_d1 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d2-O_Rw-Se_3_d2 @atom:Te_3_d2 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d3-O_Rw-Se_3_d2 @atom:Te_3_d3 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d5-O_Rw-Se_3_d2 @atom:Te_3_d5 @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Na-O_Rw-Se_3_d2 @atom:Na @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Ca-O_Rw-Se_3_d2 @atom:Ca @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Fe-O_Rw-Se_3_d2 @atom:Fe @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Zn-O_Rw-Se_3_d2 @atom:Zn @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Hw-O_Rw-Se_3_d2 @atom:H* @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:C_3w-O_Rw-Se_3_d2 @atom:C_3* @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:C_1w-O_Rw-Se_3_d2 @atom:C_1* @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:N_3w-O_Rw-Se_3_d2 @atom:N_3* @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:N_1w-O_Rw-Se_3_d2 @atom:N_1* @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:O_3w-O_Rw-Se_3_d2 @atom:O_3* @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:O_1w-O_Rw-Se_3_d2 @atom:O_1* @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:Fw-O_Rw-Se_3_d2 @atom:F* @atom:O_R* @atom:Se_3_d2 @atom:* @dihedral:B_3-O_Rw-Se_3_d3 @atom:B_3 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Cl-O_Rw-Se_3_d3 @atom:Cl @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Br-O_Rw-Se_3_d3 @atom:Br @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:I-O_Rw-Se_3_d3 @atom:I @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d1-O_Rw-Se_3_d3 @atom:Al_3_d1 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d2-O_Rw-Se_3_d3 @atom:Al_3_d2 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Si_3-O_Rw-Se_3_d3 @atom:Si_3 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:P_3_d2-O_Rw-Se_3_d3 @atom:P_3_d2 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:P_3_d3-O_Rw-Se_3_d3 @atom:P_3_d3 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:P_3_d4-O_Rw-Se_3_d3 @atom:P_3_d4 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:S_3-O_Rw-Se_3_d3 @atom:S_3 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Ga_3-O_Rw-Se_3_d3 @atom:Ga_3 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d1-O_Rw-Se_3_d3 @atom:Ge_3_d1 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d2-O_Rw-Se_3_d3 @atom:Ge_3_d2 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d3-O_Rw-Se_3_d3 @atom:Ge_3_d3 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:As_3_d1-O_Rw-Se_3_d3 @atom:As_3_d1 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:As_3_d2-O_Rw-Se_3_d3 @atom:As_3_d2 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:As_3_d3-O_Rw-Se_3_d3 @atom:As_3_d3 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:As_3_d4-O_Rw-Se_3_d3 @atom:As_3_d4 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d1-O_Rw-Se_3_d3 @atom:Se_3_d1 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d2-O_Rw-Se_3_d3 @atom:Se_3_d2 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d3-O_Rw-Se_3_d3 @atom:Se_3_d3 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d5-O_Rw-Se_3_d3 @atom:Se_3_d5 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:In_3_d1-O_Rw-Se_3_d3 @atom:In_3_d1 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:In_3_d2-O_Rw-Se_3_d3 @atom:In_3_d2 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d2-O_Rw-Se_3_d3 @atom:Sn_3_d2 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d3-O_Rw-Se_3_d3 @atom:Sn_3_d3 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d2-O_Rw-Se_3_d3 @atom:Sb_3_d2 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d3-O_Rw-Se_3_d3 @atom:Sb_3_d3 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d4-O_Rw-Se_3_d3 @atom:Sb_3_d4 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d1-O_Rw-Se_3_d3 @atom:Te_3_d1 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d2-O_Rw-Se_3_d3 @atom:Te_3_d2 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d3-O_Rw-Se_3_d3 @atom:Te_3_d3 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d5-O_Rw-Se_3_d3 @atom:Te_3_d5 @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Na-O_Rw-Se_3_d3 @atom:Na @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Ca-O_Rw-Se_3_d3 @atom:Ca @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Fe-O_Rw-Se_3_d3 @atom:Fe @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Zn-O_Rw-Se_3_d3 @atom:Zn @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Hw-O_Rw-Se_3_d3 @atom:H* @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:C_3w-O_Rw-Se_3_d3 @atom:C_3* @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:C_1w-O_Rw-Se_3_d3 @atom:C_1* @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:N_3w-O_Rw-Se_3_d3 @atom:N_3* @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:N_1w-O_Rw-Se_3_d3 @atom:N_1* @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:O_3w-O_Rw-Se_3_d3 @atom:O_3* @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:O_1w-O_Rw-Se_3_d3 @atom:O_1* @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:Fw-O_Rw-Se_3_d3 @atom:F* @atom:O_R* @atom:Se_3_d3 @atom:* @dihedral:B_3-O_Rw-Se_3_d5 @atom:B_3 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Cl-O_Rw-Se_3_d5 @atom:Cl @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Br-O_Rw-Se_3_d5 @atom:Br @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:I-O_Rw-Se_3_d5 @atom:I @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d1-O_Rw-Se_3_d5 @atom:Al_3_d1 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d2-O_Rw-Se_3_d5 @atom:Al_3_d2 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Si_3-O_Rw-Se_3_d5 @atom:Si_3 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:P_3_d2-O_Rw-Se_3_d5 @atom:P_3_d2 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:P_3_d3-O_Rw-Se_3_d5 @atom:P_3_d3 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:P_3_d4-O_Rw-Se_3_d5 @atom:P_3_d4 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:S_3-O_Rw-Se_3_d5 @atom:S_3 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Ga_3-O_Rw-Se_3_d5 @atom:Ga_3 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d1-O_Rw-Se_3_d5 @atom:Ge_3_d1 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d2-O_Rw-Se_3_d5 @atom:Ge_3_d2 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d3-O_Rw-Se_3_d5 @atom:Ge_3_d3 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:As_3_d1-O_Rw-Se_3_d5 @atom:As_3_d1 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:As_3_d2-O_Rw-Se_3_d5 @atom:As_3_d2 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:As_3_d3-O_Rw-Se_3_d5 @atom:As_3_d3 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:As_3_d4-O_Rw-Se_3_d5 @atom:As_3_d4 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d1-O_Rw-Se_3_d5 @atom:Se_3_d1 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d2-O_Rw-Se_3_d5 @atom:Se_3_d2 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d3-O_Rw-Se_3_d5 @atom:Se_3_d3 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d5-O_Rw-Se_3_d5 @atom:Se_3_d5 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:In_3_d1-O_Rw-Se_3_d5 @atom:In_3_d1 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:In_3_d2-O_Rw-Se_3_d5 @atom:In_3_d2 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d2-O_Rw-Se_3_d5 @atom:Sn_3_d2 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d3-O_Rw-Se_3_d5 @atom:Sn_3_d3 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d2-O_Rw-Se_3_d5 @atom:Sb_3_d2 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d3-O_Rw-Se_3_d5 @atom:Sb_3_d3 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d4-O_Rw-Se_3_d5 @atom:Sb_3_d4 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d1-O_Rw-Se_3_d5 @atom:Te_3_d1 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d2-O_Rw-Se_3_d5 @atom:Te_3_d2 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d3-O_Rw-Se_3_d5 @atom:Te_3_d3 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d5-O_Rw-Se_3_d5 @atom:Te_3_d5 @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Na-O_Rw-Se_3_d5 @atom:Na @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Ca-O_Rw-Se_3_d5 @atom:Ca @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Fe-O_Rw-Se_3_d5 @atom:Fe @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Zn-O_Rw-Se_3_d5 @atom:Zn @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Hw-O_Rw-Se_3_d5 @atom:H* @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:C_3w-O_Rw-Se_3_d5 @atom:C_3* @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:C_1w-O_Rw-Se_3_d5 @atom:C_1* @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:N_3w-O_Rw-Se_3_d5 @atom:N_3* @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:N_1w-O_Rw-Se_3_d5 @atom:N_1* @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:O_3w-O_Rw-Se_3_d5 @atom:O_3* @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:O_1w-O_Rw-Se_3_d5 @atom:O_1* @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:Fw-O_Rw-Se_3_d5 @atom:F* @atom:O_R* @atom:Se_3_d5 @atom:* @dihedral:B_3-O_Rw-In_3_d1 @atom:B_3 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Cl-O_Rw-In_3_d1 @atom:Cl @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Br-O_Rw-In_3_d1 @atom:Br @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:I-O_Rw-In_3_d1 @atom:I @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Al_3_d1-O_Rw-In_3_d1 @atom:Al_3_d1 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Al_3_d2-O_Rw-In_3_d1 @atom:Al_3_d2 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Si_3-O_Rw-In_3_d1 @atom:Si_3 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:P_3_d2-O_Rw-In_3_d1 @atom:P_3_d2 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:P_3_d3-O_Rw-In_3_d1 @atom:P_3_d3 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:P_3_d4-O_Rw-In_3_d1 @atom:P_3_d4 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:S_3-O_Rw-In_3_d1 @atom:S_3 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Ga_3-O_Rw-In_3_d1 @atom:Ga_3 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d1-O_Rw-In_3_d1 @atom:Ge_3_d1 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d2-O_Rw-In_3_d1 @atom:Ge_3_d2 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d3-O_Rw-In_3_d1 @atom:Ge_3_d3 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:As_3_d1-O_Rw-In_3_d1 @atom:As_3_d1 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:As_3_d2-O_Rw-In_3_d1 @atom:As_3_d2 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:As_3_d3-O_Rw-In_3_d1 @atom:As_3_d3 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:As_3_d4-O_Rw-In_3_d1 @atom:As_3_d4 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Se_3_d1-O_Rw-In_3_d1 @atom:Se_3_d1 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Se_3_d2-O_Rw-In_3_d1 @atom:Se_3_d2 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Se_3_d3-O_Rw-In_3_d1 @atom:Se_3_d3 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Se_3_d5-O_Rw-In_3_d1 @atom:Se_3_d5 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:In_3_d1-O_Rw-In_3_d1 @atom:In_3_d1 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:In_3_d2-O_Rw-In_3_d1 @atom:In_3_d2 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d2-O_Rw-In_3_d1 @atom:Sn_3_d2 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d3-O_Rw-In_3_d1 @atom:Sn_3_d3 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d2-O_Rw-In_3_d1 @atom:Sb_3_d2 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d3-O_Rw-In_3_d1 @atom:Sb_3_d3 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d4-O_Rw-In_3_d1 @atom:Sb_3_d4 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Te_3_d1-O_Rw-In_3_d1 @atom:Te_3_d1 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Te_3_d2-O_Rw-In_3_d1 @atom:Te_3_d2 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Te_3_d3-O_Rw-In_3_d1 @atom:Te_3_d3 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Te_3_d5-O_Rw-In_3_d1 @atom:Te_3_d5 @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Na-O_Rw-In_3_d1 @atom:Na @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Ca-O_Rw-In_3_d1 @atom:Ca @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Fe-O_Rw-In_3_d1 @atom:Fe @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Zn-O_Rw-In_3_d1 @atom:Zn @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Hw-O_Rw-In_3_d1 @atom:H* @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:C_3w-O_Rw-In_3_d1 @atom:C_3* @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:C_1w-O_Rw-In_3_d1 @atom:C_1* @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:N_3w-O_Rw-In_3_d1 @atom:N_3* @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:N_1w-O_Rw-In_3_d1 @atom:N_1* @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:O_3w-O_Rw-In_3_d1 @atom:O_3* @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:O_1w-O_Rw-In_3_d1 @atom:O_1* @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:Fw-O_Rw-In_3_d1 @atom:F* @atom:O_R* @atom:In_3_d1 @atom:* @dihedral:B_3-O_Rw-In_3_d2 @atom:B_3 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Cl-O_Rw-In_3_d2 @atom:Cl @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Br-O_Rw-In_3_d2 @atom:Br @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:I-O_Rw-In_3_d2 @atom:I @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Al_3_d1-O_Rw-In_3_d2 @atom:Al_3_d1 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Al_3_d2-O_Rw-In_3_d2 @atom:Al_3_d2 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Si_3-O_Rw-In_3_d2 @atom:Si_3 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:P_3_d2-O_Rw-In_3_d2 @atom:P_3_d2 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:P_3_d3-O_Rw-In_3_d2 @atom:P_3_d3 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:P_3_d4-O_Rw-In_3_d2 @atom:P_3_d4 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:S_3-O_Rw-In_3_d2 @atom:S_3 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Ga_3-O_Rw-In_3_d2 @atom:Ga_3 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d1-O_Rw-In_3_d2 @atom:Ge_3_d1 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d2-O_Rw-In_3_d2 @atom:Ge_3_d2 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d3-O_Rw-In_3_d2 @atom:Ge_3_d3 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:As_3_d1-O_Rw-In_3_d2 @atom:As_3_d1 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:As_3_d2-O_Rw-In_3_d2 @atom:As_3_d2 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:As_3_d3-O_Rw-In_3_d2 @atom:As_3_d3 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:As_3_d4-O_Rw-In_3_d2 @atom:As_3_d4 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Se_3_d1-O_Rw-In_3_d2 @atom:Se_3_d1 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Se_3_d2-O_Rw-In_3_d2 @atom:Se_3_d2 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Se_3_d3-O_Rw-In_3_d2 @atom:Se_3_d3 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Se_3_d5-O_Rw-In_3_d2 @atom:Se_3_d5 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:In_3_d1-O_Rw-In_3_d2 @atom:In_3_d1 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:In_3_d2-O_Rw-In_3_d2 @atom:In_3_d2 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d2-O_Rw-In_3_d2 @atom:Sn_3_d2 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d3-O_Rw-In_3_d2 @atom:Sn_3_d3 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d2-O_Rw-In_3_d2 @atom:Sb_3_d2 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d3-O_Rw-In_3_d2 @atom:Sb_3_d3 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d4-O_Rw-In_3_d2 @atom:Sb_3_d4 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Te_3_d1-O_Rw-In_3_d2 @atom:Te_3_d1 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Te_3_d2-O_Rw-In_3_d2 @atom:Te_3_d2 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Te_3_d3-O_Rw-In_3_d2 @atom:Te_3_d3 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Te_3_d5-O_Rw-In_3_d2 @atom:Te_3_d5 @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Na-O_Rw-In_3_d2 @atom:Na @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Ca-O_Rw-In_3_d2 @atom:Ca @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Fe-O_Rw-In_3_d2 @atom:Fe @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Zn-O_Rw-In_3_d2 @atom:Zn @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Hw-O_Rw-In_3_d2 @atom:H* @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:C_3w-O_Rw-In_3_d2 @atom:C_3* @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:C_1w-O_Rw-In_3_d2 @atom:C_1* @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:N_3w-O_Rw-In_3_d2 @atom:N_3* @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:N_1w-O_Rw-In_3_d2 @atom:N_1* @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:O_3w-O_Rw-In_3_d2 @atom:O_3* @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:O_1w-O_Rw-In_3_d2 @atom:O_1* @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:Fw-O_Rw-In_3_d2 @atom:F* @atom:O_R* @atom:In_3_d2 @atom:* @dihedral:B_3-O_Rw-Sn_3_d2 @atom:B_3 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Cl-O_Rw-Sn_3_d2 @atom:Cl @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Br-O_Rw-Sn_3_d2 @atom:Br @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:I-O_Rw-Sn_3_d2 @atom:I @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d1-O_Rw-Sn_3_d2 @atom:Al_3_d1 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d2-O_Rw-Sn_3_d2 @atom:Al_3_d2 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Si_3-O_Rw-Sn_3_d2 @atom:Si_3 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d2-O_Rw-Sn_3_d2 @atom:P_3_d2 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d3-O_Rw-Sn_3_d2 @atom:P_3_d3 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d4-O_Rw-Sn_3_d2 @atom:P_3_d4 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:S_3-O_Rw-Sn_3_d2 @atom:S_3 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Ga_3-O_Rw-Sn_3_d2 @atom:Ga_3 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d1-O_Rw-Sn_3_d2 @atom:Ge_3_d1 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d2-O_Rw-Sn_3_d2 @atom:Ge_3_d2 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d3-O_Rw-Sn_3_d2 @atom:Ge_3_d3 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d1-O_Rw-Sn_3_d2 @atom:As_3_d1 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d2-O_Rw-Sn_3_d2 @atom:As_3_d2 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d3-O_Rw-Sn_3_d2 @atom:As_3_d3 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d4-O_Rw-Sn_3_d2 @atom:As_3_d4 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d1-O_Rw-Sn_3_d2 @atom:Se_3_d1 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d2-O_Rw-Sn_3_d2 @atom:Se_3_d2 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d3-O_Rw-Sn_3_d2 @atom:Se_3_d3 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d5-O_Rw-Sn_3_d2 @atom:Se_3_d5 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d1-O_Rw-Sn_3_d2 @atom:In_3_d1 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d2-O_Rw-Sn_3_d2 @atom:In_3_d2 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d2-O_Rw-Sn_3_d2 @atom:Sn_3_d2 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d3-O_Rw-Sn_3_d2 @atom:Sn_3_d3 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d2-O_Rw-Sn_3_d2 @atom:Sb_3_d2 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d3-O_Rw-Sn_3_d2 @atom:Sb_3_d3 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d4-O_Rw-Sn_3_d2 @atom:Sb_3_d4 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d1-O_Rw-Sn_3_d2 @atom:Te_3_d1 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d2-O_Rw-Sn_3_d2 @atom:Te_3_d2 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d3-O_Rw-Sn_3_d2 @atom:Te_3_d3 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d5-O_Rw-Sn_3_d2 @atom:Te_3_d5 @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Na-O_Rw-Sn_3_d2 @atom:Na @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Ca-O_Rw-Sn_3_d2 @atom:Ca @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Fe-O_Rw-Sn_3_d2 @atom:Fe @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Zn-O_Rw-Sn_3_d2 @atom:Zn @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Hw-O_Rw-Sn_3_d2 @atom:H* @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:C_3w-O_Rw-Sn_3_d2 @atom:C_3* @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:C_1w-O_Rw-Sn_3_d2 @atom:C_1* @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:N_3w-O_Rw-Sn_3_d2 @atom:N_3* @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:N_1w-O_Rw-Sn_3_d2 @atom:N_1* @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:O_3w-O_Rw-Sn_3_d2 @atom:O_3* @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:O_1w-O_Rw-Sn_3_d2 @atom:O_1* @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:Fw-O_Rw-Sn_3_d2 @atom:F* @atom:O_R* @atom:Sn_3_d2 @atom:* @dihedral:B_3-O_Rw-Sn_3_d3 @atom:B_3 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Cl-O_Rw-Sn_3_d3 @atom:Cl @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Br-O_Rw-Sn_3_d3 @atom:Br @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:I-O_Rw-Sn_3_d3 @atom:I @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d1-O_Rw-Sn_3_d3 @atom:Al_3_d1 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d2-O_Rw-Sn_3_d3 @atom:Al_3_d2 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Si_3-O_Rw-Sn_3_d3 @atom:Si_3 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d2-O_Rw-Sn_3_d3 @atom:P_3_d2 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d3-O_Rw-Sn_3_d3 @atom:P_3_d3 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d4-O_Rw-Sn_3_d3 @atom:P_3_d4 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:S_3-O_Rw-Sn_3_d3 @atom:S_3 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Ga_3-O_Rw-Sn_3_d3 @atom:Ga_3 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d1-O_Rw-Sn_3_d3 @atom:Ge_3_d1 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d2-O_Rw-Sn_3_d3 @atom:Ge_3_d2 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d3-O_Rw-Sn_3_d3 @atom:Ge_3_d3 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d1-O_Rw-Sn_3_d3 @atom:As_3_d1 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d2-O_Rw-Sn_3_d3 @atom:As_3_d2 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d3-O_Rw-Sn_3_d3 @atom:As_3_d3 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d4-O_Rw-Sn_3_d3 @atom:As_3_d4 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d1-O_Rw-Sn_3_d3 @atom:Se_3_d1 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d2-O_Rw-Sn_3_d3 @atom:Se_3_d2 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d3-O_Rw-Sn_3_d3 @atom:Se_3_d3 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d5-O_Rw-Sn_3_d3 @atom:Se_3_d5 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d1-O_Rw-Sn_3_d3 @atom:In_3_d1 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d2-O_Rw-Sn_3_d3 @atom:In_3_d2 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d2-O_Rw-Sn_3_d3 @atom:Sn_3_d2 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d3-O_Rw-Sn_3_d3 @atom:Sn_3_d3 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d2-O_Rw-Sn_3_d3 @atom:Sb_3_d2 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d3-O_Rw-Sn_3_d3 @atom:Sb_3_d3 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d4-O_Rw-Sn_3_d3 @atom:Sb_3_d4 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d1-O_Rw-Sn_3_d3 @atom:Te_3_d1 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d2-O_Rw-Sn_3_d3 @atom:Te_3_d2 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d3-O_Rw-Sn_3_d3 @atom:Te_3_d3 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d5-O_Rw-Sn_3_d3 @atom:Te_3_d5 @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Na-O_Rw-Sn_3_d3 @atom:Na @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Ca-O_Rw-Sn_3_d3 @atom:Ca @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Fe-O_Rw-Sn_3_d3 @atom:Fe @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Zn-O_Rw-Sn_3_d3 @atom:Zn @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Hw-O_Rw-Sn_3_d3 @atom:H* @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:C_3w-O_Rw-Sn_3_d3 @atom:C_3* @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:C_1w-O_Rw-Sn_3_d3 @atom:C_1* @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:N_3w-O_Rw-Sn_3_d3 @atom:N_3* @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:N_1w-O_Rw-Sn_3_d3 @atom:N_1* @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:O_3w-O_Rw-Sn_3_d3 @atom:O_3* @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:O_1w-O_Rw-Sn_3_d3 @atom:O_1* @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:Fw-O_Rw-Sn_3_d3 @atom:F* @atom:O_R* @atom:Sn_3_d3 @atom:* @dihedral:B_3-O_Rw-Sb_3_d2 @atom:B_3 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Cl-O_Rw-Sb_3_d2 @atom:Cl @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Br-O_Rw-Sb_3_d2 @atom:Br @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:I-O_Rw-Sb_3_d2 @atom:I @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d1-O_Rw-Sb_3_d2 @atom:Al_3_d1 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d2-O_Rw-Sb_3_d2 @atom:Al_3_d2 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Si_3-O_Rw-Sb_3_d2 @atom:Si_3 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d2-O_Rw-Sb_3_d2 @atom:P_3_d2 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d3-O_Rw-Sb_3_d2 @atom:P_3_d3 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d4-O_Rw-Sb_3_d2 @atom:P_3_d4 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:S_3-O_Rw-Sb_3_d2 @atom:S_3 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Ga_3-O_Rw-Sb_3_d2 @atom:Ga_3 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d1-O_Rw-Sb_3_d2 @atom:Ge_3_d1 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d2-O_Rw-Sb_3_d2 @atom:Ge_3_d2 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d3-O_Rw-Sb_3_d2 @atom:Ge_3_d3 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d1-O_Rw-Sb_3_d2 @atom:As_3_d1 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d2-O_Rw-Sb_3_d2 @atom:As_3_d2 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d3-O_Rw-Sb_3_d2 @atom:As_3_d3 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d4-O_Rw-Sb_3_d2 @atom:As_3_d4 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d1-O_Rw-Sb_3_d2 @atom:Se_3_d1 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d2-O_Rw-Sb_3_d2 @atom:Se_3_d2 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d3-O_Rw-Sb_3_d2 @atom:Se_3_d3 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d5-O_Rw-Sb_3_d2 @atom:Se_3_d5 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d1-O_Rw-Sb_3_d2 @atom:In_3_d1 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d2-O_Rw-Sb_3_d2 @atom:In_3_d2 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d2-O_Rw-Sb_3_d2 @atom:Sn_3_d2 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d3-O_Rw-Sb_3_d2 @atom:Sn_3_d3 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d2-O_Rw-Sb_3_d2 @atom:Sb_3_d2 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d3-O_Rw-Sb_3_d2 @atom:Sb_3_d3 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d4-O_Rw-Sb_3_d2 @atom:Sb_3_d4 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d1-O_Rw-Sb_3_d2 @atom:Te_3_d1 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d2-O_Rw-Sb_3_d2 @atom:Te_3_d2 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d3-O_Rw-Sb_3_d2 @atom:Te_3_d3 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d5-O_Rw-Sb_3_d2 @atom:Te_3_d5 @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Na-O_Rw-Sb_3_d2 @atom:Na @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Ca-O_Rw-Sb_3_d2 @atom:Ca @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Fe-O_Rw-Sb_3_d2 @atom:Fe @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Zn-O_Rw-Sb_3_d2 @atom:Zn @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Hw-O_Rw-Sb_3_d2 @atom:H* @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:C_3w-O_Rw-Sb_3_d2 @atom:C_3* @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:C_1w-O_Rw-Sb_3_d2 @atom:C_1* @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:N_3w-O_Rw-Sb_3_d2 @atom:N_3* @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:N_1w-O_Rw-Sb_3_d2 @atom:N_1* @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:O_3w-O_Rw-Sb_3_d2 @atom:O_3* @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:O_1w-O_Rw-Sb_3_d2 @atom:O_1* @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:Fw-O_Rw-Sb_3_d2 @atom:F* @atom:O_R* @atom:Sb_3_d2 @atom:* @dihedral:B_3-O_Rw-Sb_3_d3 @atom:B_3 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Cl-O_Rw-Sb_3_d3 @atom:Cl @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Br-O_Rw-Sb_3_d3 @atom:Br @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:I-O_Rw-Sb_3_d3 @atom:I @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d1-O_Rw-Sb_3_d3 @atom:Al_3_d1 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d2-O_Rw-Sb_3_d3 @atom:Al_3_d2 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Si_3-O_Rw-Sb_3_d3 @atom:Si_3 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d2-O_Rw-Sb_3_d3 @atom:P_3_d2 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d3-O_Rw-Sb_3_d3 @atom:P_3_d3 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d4-O_Rw-Sb_3_d3 @atom:P_3_d4 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:S_3-O_Rw-Sb_3_d3 @atom:S_3 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Ga_3-O_Rw-Sb_3_d3 @atom:Ga_3 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d1-O_Rw-Sb_3_d3 @atom:Ge_3_d1 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d2-O_Rw-Sb_3_d3 @atom:Ge_3_d2 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d3-O_Rw-Sb_3_d3 @atom:Ge_3_d3 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d1-O_Rw-Sb_3_d3 @atom:As_3_d1 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d2-O_Rw-Sb_3_d3 @atom:As_3_d2 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d3-O_Rw-Sb_3_d3 @atom:As_3_d3 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d4-O_Rw-Sb_3_d3 @atom:As_3_d4 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d1-O_Rw-Sb_3_d3 @atom:Se_3_d1 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d2-O_Rw-Sb_3_d3 @atom:Se_3_d2 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d3-O_Rw-Sb_3_d3 @atom:Se_3_d3 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d5-O_Rw-Sb_3_d3 @atom:Se_3_d5 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d1-O_Rw-Sb_3_d3 @atom:In_3_d1 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d2-O_Rw-Sb_3_d3 @atom:In_3_d2 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d2-O_Rw-Sb_3_d3 @atom:Sn_3_d2 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d3-O_Rw-Sb_3_d3 @atom:Sn_3_d3 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d2-O_Rw-Sb_3_d3 @atom:Sb_3_d2 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d3-O_Rw-Sb_3_d3 @atom:Sb_3_d3 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d4-O_Rw-Sb_3_d3 @atom:Sb_3_d4 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d1-O_Rw-Sb_3_d3 @atom:Te_3_d1 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d2-O_Rw-Sb_3_d3 @atom:Te_3_d2 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d3-O_Rw-Sb_3_d3 @atom:Te_3_d3 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d5-O_Rw-Sb_3_d3 @atom:Te_3_d5 @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Na-O_Rw-Sb_3_d3 @atom:Na @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Ca-O_Rw-Sb_3_d3 @atom:Ca @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Fe-O_Rw-Sb_3_d3 @atom:Fe @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Zn-O_Rw-Sb_3_d3 @atom:Zn @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Hw-O_Rw-Sb_3_d3 @atom:H* @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:C_3w-O_Rw-Sb_3_d3 @atom:C_3* @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:C_1w-O_Rw-Sb_3_d3 @atom:C_1* @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:N_3w-O_Rw-Sb_3_d3 @atom:N_3* @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:N_1w-O_Rw-Sb_3_d3 @atom:N_1* @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:O_3w-O_Rw-Sb_3_d3 @atom:O_3* @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:O_1w-O_Rw-Sb_3_d3 @atom:O_1* @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:Fw-O_Rw-Sb_3_d3 @atom:F* @atom:O_R* @atom:Sb_3_d3 @atom:* @dihedral:B_3-O_Rw-Sb_3_d4 @atom:B_3 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Cl-O_Rw-Sb_3_d4 @atom:Cl @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Br-O_Rw-Sb_3_d4 @atom:Br @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:I-O_Rw-Sb_3_d4 @atom:I @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d1-O_Rw-Sb_3_d4 @atom:Al_3_d1 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d2-O_Rw-Sb_3_d4 @atom:Al_3_d2 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Si_3-O_Rw-Sb_3_d4 @atom:Si_3 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d2-O_Rw-Sb_3_d4 @atom:P_3_d2 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d3-O_Rw-Sb_3_d4 @atom:P_3_d3 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d4-O_Rw-Sb_3_d4 @atom:P_3_d4 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:S_3-O_Rw-Sb_3_d4 @atom:S_3 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Ga_3-O_Rw-Sb_3_d4 @atom:Ga_3 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d1-O_Rw-Sb_3_d4 @atom:Ge_3_d1 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d2-O_Rw-Sb_3_d4 @atom:Ge_3_d2 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d3-O_Rw-Sb_3_d4 @atom:Ge_3_d3 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d1-O_Rw-Sb_3_d4 @atom:As_3_d1 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d2-O_Rw-Sb_3_d4 @atom:As_3_d2 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d3-O_Rw-Sb_3_d4 @atom:As_3_d3 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d4-O_Rw-Sb_3_d4 @atom:As_3_d4 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d1-O_Rw-Sb_3_d4 @atom:Se_3_d1 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d2-O_Rw-Sb_3_d4 @atom:Se_3_d2 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d3-O_Rw-Sb_3_d4 @atom:Se_3_d3 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d5-O_Rw-Sb_3_d4 @atom:Se_3_d5 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d1-O_Rw-Sb_3_d4 @atom:In_3_d1 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d2-O_Rw-Sb_3_d4 @atom:In_3_d2 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d2-O_Rw-Sb_3_d4 @atom:Sn_3_d2 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d3-O_Rw-Sb_3_d4 @atom:Sn_3_d3 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d2-O_Rw-Sb_3_d4 @atom:Sb_3_d2 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d3-O_Rw-Sb_3_d4 @atom:Sb_3_d3 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d4-O_Rw-Sb_3_d4 @atom:Sb_3_d4 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d1-O_Rw-Sb_3_d4 @atom:Te_3_d1 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d2-O_Rw-Sb_3_d4 @atom:Te_3_d2 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d3-O_Rw-Sb_3_d4 @atom:Te_3_d3 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d5-O_Rw-Sb_3_d4 @atom:Te_3_d5 @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Na-O_Rw-Sb_3_d4 @atom:Na @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Ca-O_Rw-Sb_3_d4 @atom:Ca @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Fe-O_Rw-Sb_3_d4 @atom:Fe @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Zn-O_Rw-Sb_3_d4 @atom:Zn @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Hw-O_Rw-Sb_3_d4 @atom:H* @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:C_3w-O_Rw-Sb_3_d4 @atom:C_3* @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:C_1w-O_Rw-Sb_3_d4 @atom:C_1* @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:N_3w-O_Rw-Sb_3_d4 @atom:N_3* @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:N_1w-O_Rw-Sb_3_d4 @atom:N_1* @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:O_3w-O_Rw-Sb_3_d4 @atom:O_3* @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:O_1w-O_Rw-Sb_3_d4 @atom:O_1* @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:Fw-O_Rw-Sb_3_d4 @atom:F* @atom:O_R* @atom:Sb_3_d4 @atom:* @dihedral:B_3-O_Rw-Te_3_d1 @atom:B_3 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Cl-O_Rw-Te_3_d1 @atom:Cl @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Br-O_Rw-Te_3_d1 @atom:Br @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:I-O_Rw-Te_3_d1 @atom:I @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d1-O_Rw-Te_3_d1 @atom:Al_3_d1 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d2-O_Rw-Te_3_d1 @atom:Al_3_d2 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Si_3-O_Rw-Te_3_d1 @atom:Si_3 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:P_3_d2-O_Rw-Te_3_d1 @atom:P_3_d2 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:P_3_d3-O_Rw-Te_3_d1 @atom:P_3_d3 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:P_3_d4-O_Rw-Te_3_d1 @atom:P_3_d4 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:S_3-O_Rw-Te_3_d1 @atom:S_3 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Ga_3-O_Rw-Te_3_d1 @atom:Ga_3 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d1-O_Rw-Te_3_d1 @atom:Ge_3_d1 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d2-O_Rw-Te_3_d1 @atom:Ge_3_d2 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d3-O_Rw-Te_3_d1 @atom:Ge_3_d3 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:As_3_d1-O_Rw-Te_3_d1 @atom:As_3_d1 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:As_3_d2-O_Rw-Te_3_d1 @atom:As_3_d2 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:As_3_d3-O_Rw-Te_3_d1 @atom:As_3_d3 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:As_3_d4-O_Rw-Te_3_d1 @atom:As_3_d4 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d1-O_Rw-Te_3_d1 @atom:Se_3_d1 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d2-O_Rw-Te_3_d1 @atom:Se_3_d2 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d3-O_Rw-Te_3_d1 @atom:Se_3_d3 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d5-O_Rw-Te_3_d1 @atom:Se_3_d5 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:In_3_d1-O_Rw-Te_3_d1 @atom:In_3_d1 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:In_3_d2-O_Rw-Te_3_d1 @atom:In_3_d2 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d2-O_Rw-Te_3_d1 @atom:Sn_3_d2 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d3-O_Rw-Te_3_d1 @atom:Sn_3_d3 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d2-O_Rw-Te_3_d1 @atom:Sb_3_d2 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d3-O_Rw-Te_3_d1 @atom:Sb_3_d3 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d4-O_Rw-Te_3_d1 @atom:Sb_3_d4 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d1-O_Rw-Te_3_d1 @atom:Te_3_d1 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d2-O_Rw-Te_3_d1 @atom:Te_3_d2 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d3-O_Rw-Te_3_d1 @atom:Te_3_d3 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d5-O_Rw-Te_3_d1 @atom:Te_3_d5 @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Na-O_Rw-Te_3_d1 @atom:Na @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Ca-O_Rw-Te_3_d1 @atom:Ca @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Fe-O_Rw-Te_3_d1 @atom:Fe @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Zn-O_Rw-Te_3_d1 @atom:Zn @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Hw-O_Rw-Te_3_d1 @atom:H* @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:C_3w-O_Rw-Te_3_d1 @atom:C_3* @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:C_1w-O_Rw-Te_3_d1 @atom:C_1* @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:N_3w-O_Rw-Te_3_d1 @atom:N_3* @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:N_1w-O_Rw-Te_3_d1 @atom:N_1* @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:O_3w-O_Rw-Te_3_d1 @atom:O_3* @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:O_1w-O_Rw-Te_3_d1 @atom:O_1* @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:Fw-O_Rw-Te_3_d1 @atom:F* @atom:O_R* @atom:Te_3_d1 @atom:* @dihedral:B_3-O_Rw-Te_3_d2 @atom:B_3 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Cl-O_Rw-Te_3_d2 @atom:Cl @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Br-O_Rw-Te_3_d2 @atom:Br @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:I-O_Rw-Te_3_d2 @atom:I @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d1-O_Rw-Te_3_d2 @atom:Al_3_d1 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d2-O_Rw-Te_3_d2 @atom:Al_3_d2 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Si_3-O_Rw-Te_3_d2 @atom:Si_3 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:P_3_d2-O_Rw-Te_3_d2 @atom:P_3_d2 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:P_3_d3-O_Rw-Te_3_d2 @atom:P_3_d3 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:P_3_d4-O_Rw-Te_3_d2 @atom:P_3_d4 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:S_3-O_Rw-Te_3_d2 @atom:S_3 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Ga_3-O_Rw-Te_3_d2 @atom:Ga_3 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d1-O_Rw-Te_3_d2 @atom:Ge_3_d1 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d2-O_Rw-Te_3_d2 @atom:Ge_3_d2 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d3-O_Rw-Te_3_d2 @atom:Ge_3_d3 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:As_3_d1-O_Rw-Te_3_d2 @atom:As_3_d1 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:As_3_d2-O_Rw-Te_3_d2 @atom:As_3_d2 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:As_3_d3-O_Rw-Te_3_d2 @atom:As_3_d3 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:As_3_d4-O_Rw-Te_3_d2 @atom:As_3_d4 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d1-O_Rw-Te_3_d2 @atom:Se_3_d1 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d2-O_Rw-Te_3_d2 @atom:Se_3_d2 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d3-O_Rw-Te_3_d2 @atom:Se_3_d3 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d5-O_Rw-Te_3_d2 @atom:Se_3_d5 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:In_3_d1-O_Rw-Te_3_d2 @atom:In_3_d1 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:In_3_d2-O_Rw-Te_3_d2 @atom:In_3_d2 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d2-O_Rw-Te_3_d2 @atom:Sn_3_d2 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d3-O_Rw-Te_3_d2 @atom:Sn_3_d3 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d2-O_Rw-Te_3_d2 @atom:Sb_3_d2 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d3-O_Rw-Te_3_d2 @atom:Sb_3_d3 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d4-O_Rw-Te_3_d2 @atom:Sb_3_d4 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d1-O_Rw-Te_3_d2 @atom:Te_3_d1 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d2-O_Rw-Te_3_d2 @atom:Te_3_d2 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d3-O_Rw-Te_3_d2 @atom:Te_3_d3 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d5-O_Rw-Te_3_d2 @atom:Te_3_d5 @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Na-O_Rw-Te_3_d2 @atom:Na @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Ca-O_Rw-Te_3_d2 @atom:Ca @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Fe-O_Rw-Te_3_d2 @atom:Fe @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Zn-O_Rw-Te_3_d2 @atom:Zn @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Hw-O_Rw-Te_3_d2 @atom:H* @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:C_3w-O_Rw-Te_3_d2 @atom:C_3* @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:C_1w-O_Rw-Te_3_d2 @atom:C_1* @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:N_3w-O_Rw-Te_3_d2 @atom:N_3* @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:N_1w-O_Rw-Te_3_d2 @atom:N_1* @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:O_3w-O_Rw-Te_3_d2 @atom:O_3* @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:O_1w-O_Rw-Te_3_d2 @atom:O_1* @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:Fw-O_Rw-Te_3_d2 @atom:F* @atom:O_R* @atom:Te_3_d2 @atom:* @dihedral:B_3-O_Rw-Te_3_d3 @atom:B_3 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Cl-O_Rw-Te_3_d3 @atom:Cl @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Br-O_Rw-Te_3_d3 @atom:Br @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:I-O_Rw-Te_3_d3 @atom:I @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d1-O_Rw-Te_3_d3 @atom:Al_3_d1 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d2-O_Rw-Te_3_d3 @atom:Al_3_d2 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Si_3-O_Rw-Te_3_d3 @atom:Si_3 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:P_3_d2-O_Rw-Te_3_d3 @atom:P_3_d2 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:P_3_d3-O_Rw-Te_3_d3 @atom:P_3_d3 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:P_3_d4-O_Rw-Te_3_d3 @atom:P_3_d4 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:S_3-O_Rw-Te_3_d3 @atom:S_3 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Ga_3-O_Rw-Te_3_d3 @atom:Ga_3 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d1-O_Rw-Te_3_d3 @atom:Ge_3_d1 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d2-O_Rw-Te_3_d3 @atom:Ge_3_d2 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d3-O_Rw-Te_3_d3 @atom:Ge_3_d3 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:As_3_d1-O_Rw-Te_3_d3 @atom:As_3_d1 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:As_3_d2-O_Rw-Te_3_d3 @atom:As_3_d2 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:As_3_d3-O_Rw-Te_3_d3 @atom:As_3_d3 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:As_3_d4-O_Rw-Te_3_d3 @atom:As_3_d4 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d1-O_Rw-Te_3_d3 @atom:Se_3_d1 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d2-O_Rw-Te_3_d3 @atom:Se_3_d2 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d3-O_Rw-Te_3_d3 @atom:Se_3_d3 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d5-O_Rw-Te_3_d3 @atom:Se_3_d5 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:In_3_d1-O_Rw-Te_3_d3 @atom:In_3_d1 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:In_3_d2-O_Rw-Te_3_d3 @atom:In_3_d2 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d2-O_Rw-Te_3_d3 @atom:Sn_3_d2 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d3-O_Rw-Te_3_d3 @atom:Sn_3_d3 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d2-O_Rw-Te_3_d3 @atom:Sb_3_d2 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d3-O_Rw-Te_3_d3 @atom:Sb_3_d3 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d4-O_Rw-Te_3_d3 @atom:Sb_3_d4 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d1-O_Rw-Te_3_d3 @atom:Te_3_d1 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d2-O_Rw-Te_3_d3 @atom:Te_3_d2 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d3-O_Rw-Te_3_d3 @atom:Te_3_d3 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d5-O_Rw-Te_3_d3 @atom:Te_3_d5 @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Na-O_Rw-Te_3_d3 @atom:Na @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Ca-O_Rw-Te_3_d3 @atom:Ca @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Fe-O_Rw-Te_3_d3 @atom:Fe @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Zn-O_Rw-Te_3_d3 @atom:Zn @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Hw-O_Rw-Te_3_d3 @atom:H* @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:C_3w-O_Rw-Te_3_d3 @atom:C_3* @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:C_1w-O_Rw-Te_3_d3 @atom:C_1* @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:N_3w-O_Rw-Te_3_d3 @atom:N_3* @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:N_1w-O_Rw-Te_3_d3 @atom:N_1* @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:O_3w-O_Rw-Te_3_d3 @atom:O_3* @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:O_1w-O_Rw-Te_3_d3 @atom:O_1* @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:Fw-O_Rw-Te_3_d3 @atom:F* @atom:O_R* @atom:Te_3_d3 @atom:* @dihedral:B_3-O_Rw-Te_3_d5 @atom:B_3 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Cl-O_Rw-Te_3_d5 @atom:Cl @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Br-O_Rw-Te_3_d5 @atom:Br @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:I-O_Rw-Te_3_d5 @atom:I @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d1-O_Rw-Te_3_d5 @atom:Al_3_d1 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d2-O_Rw-Te_3_d5 @atom:Al_3_d2 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Si_3-O_Rw-Te_3_d5 @atom:Si_3 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:P_3_d2-O_Rw-Te_3_d5 @atom:P_3_d2 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:P_3_d3-O_Rw-Te_3_d5 @atom:P_3_d3 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:P_3_d4-O_Rw-Te_3_d5 @atom:P_3_d4 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:S_3-O_Rw-Te_3_d5 @atom:S_3 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Ga_3-O_Rw-Te_3_d5 @atom:Ga_3 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d1-O_Rw-Te_3_d5 @atom:Ge_3_d1 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d2-O_Rw-Te_3_d5 @atom:Ge_3_d2 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d3-O_Rw-Te_3_d5 @atom:Ge_3_d3 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:As_3_d1-O_Rw-Te_3_d5 @atom:As_3_d1 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:As_3_d2-O_Rw-Te_3_d5 @atom:As_3_d2 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:As_3_d3-O_Rw-Te_3_d5 @atom:As_3_d3 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:As_3_d4-O_Rw-Te_3_d5 @atom:As_3_d4 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d1-O_Rw-Te_3_d5 @atom:Se_3_d1 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d2-O_Rw-Te_3_d5 @atom:Se_3_d2 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d3-O_Rw-Te_3_d5 @atom:Se_3_d3 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d5-O_Rw-Te_3_d5 @atom:Se_3_d5 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:In_3_d1-O_Rw-Te_3_d5 @atom:In_3_d1 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:In_3_d2-O_Rw-Te_3_d5 @atom:In_3_d2 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d2-O_Rw-Te_3_d5 @atom:Sn_3_d2 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d3-O_Rw-Te_3_d5 @atom:Sn_3_d3 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d2-O_Rw-Te_3_d5 @atom:Sb_3_d2 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d3-O_Rw-Te_3_d5 @atom:Sb_3_d3 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d4-O_Rw-Te_3_d5 @atom:Sb_3_d4 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d1-O_Rw-Te_3_d5 @atom:Te_3_d1 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d2-O_Rw-Te_3_d5 @atom:Te_3_d2 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d3-O_Rw-Te_3_d5 @atom:Te_3_d3 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d5-O_Rw-Te_3_d5 @atom:Te_3_d5 @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Na-O_Rw-Te_3_d5 @atom:Na @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Ca-O_Rw-Te_3_d5 @atom:Ca @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Fe-O_Rw-Te_3_d5 @atom:Fe @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Zn-O_Rw-Te_3_d5 @atom:Zn @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Hw-O_Rw-Te_3_d5 @atom:H* @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:C_3w-O_Rw-Te_3_d5 @atom:C_3* @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:C_1w-O_Rw-Te_3_d5 @atom:C_1* @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:N_3w-O_Rw-Te_3_d5 @atom:N_3* @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:N_1w-O_Rw-Te_3_d5 @atom:N_1* @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:O_3w-O_Rw-Te_3_d5 @atom:O_3* @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:O_1w-O_Rw-Te_3_d5 @atom:O_1* @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:Fw-O_Rw-Te_3_d5 @atom:F* @atom:O_R* @atom:Te_3_d5 @atom:* @dihedral:B_3-O_Rw-C_3w @atom:B_3 @atom:O_R* @atom:C_3* @atom:* @dihedral:Cl-O_Rw-C_3w @atom:Cl @atom:O_R* @atom:C_3* @atom:* @dihedral:Br-O_Rw-C_3w @atom:Br @atom:O_R* @atom:C_3* @atom:* @dihedral:I-O_Rw-C_3w @atom:I @atom:O_R* @atom:C_3* @atom:* @dihedral:Al_3_d1-O_Rw-C_3w @atom:Al_3_d1 @atom:O_R* @atom:C_3* @atom:* @dihedral:Al_3_d2-O_Rw-C_3w @atom:Al_3_d2 @atom:O_R* @atom:C_3* @atom:* @dihedral:Si_3-O_Rw-C_3w @atom:Si_3 @atom:O_R* @atom:C_3* @atom:* @dihedral:P_3_d2-O_Rw-C_3w @atom:P_3_d2 @atom:O_R* @atom:C_3* @atom:* @dihedral:P_3_d3-O_Rw-C_3w @atom:P_3_d3 @atom:O_R* @atom:C_3* @atom:* @dihedral:P_3_d4-O_Rw-C_3w @atom:P_3_d4 @atom:O_R* @atom:C_3* @atom:* @dihedral:S_3-O_Rw-C_3w @atom:S_3 @atom:O_R* @atom:C_3* @atom:* @dihedral:Ga_3-O_Rw-C_3w @atom:Ga_3 @atom:O_R* @atom:C_3* @atom:* @dihedral:Ge_3_d1-O_Rw-C_3w @atom:Ge_3_d1 @atom:O_R* @atom:C_3* @atom:* @dihedral:Ge_3_d2-O_Rw-C_3w @atom:Ge_3_d2 @atom:O_R* @atom:C_3* @atom:* @dihedral:Ge_3_d3-O_Rw-C_3w @atom:Ge_3_d3 @atom:O_R* @atom:C_3* @atom:* @dihedral:As_3_d1-O_Rw-C_3w @atom:As_3_d1 @atom:O_R* @atom:C_3* @atom:* @dihedral:As_3_d2-O_Rw-C_3w @atom:As_3_d2 @atom:O_R* @atom:C_3* @atom:* @dihedral:As_3_d3-O_Rw-C_3w @atom:As_3_d3 @atom:O_R* @atom:C_3* @atom:* @dihedral:As_3_d4-O_Rw-C_3w @atom:As_3_d4 @atom:O_R* @atom:C_3* @atom:* @dihedral:Se_3_d1-O_Rw-C_3w @atom:Se_3_d1 @atom:O_R* @atom:C_3* @atom:* @dihedral:Se_3_d2-O_Rw-C_3w @atom:Se_3_d2 @atom:O_R* @atom:C_3* @atom:* @dihedral:Se_3_d3-O_Rw-C_3w @atom:Se_3_d3 @atom:O_R* @atom:C_3* @atom:* @dihedral:Se_3_d5-O_Rw-C_3w @atom:Se_3_d5 @atom:O_R* @atom:C_3* @atom:* @dihedral:In_3_d1-O_Rw-C_3w @atom:In_3_d1 @atom:O_R* @atom:C_3* @atom:* @dihedral:In_3_d2-O_Rw-C_3w @atom:In_3_d2 @atom:O_R* @atom:C_3* @atom:* @dihedral:Sn_3_d2-O_Rw-C_3w @atom:Sn_3_d2 @atom:O_R* @atom:C_3* @atom:* @dihedral:Sn_3_d3-O_Rw-C_3w @atom:Sn_3_d3 @atom:O_R* @atom:C_3* @atom:* @dihedral:Sb_3_d2-O_Rw-C_3w @atom:Sb_3_d2 @atom:O_R* @atom:C_3* @atom:* @dihedral:Sb_3_d3-O_Rw-C_3w @atom:Sb_3_d3 @atom:O_R* @atom:C_3* @atom:* @dihedral:Sb_3_d4-O_Rw-C_3w @atom:Sb_3_d4 @atom:O_R* @atom:C_3* @atom:* @dihedral:Te_3_d1-O_Rw-C_3w @atom:Te_3_d1 @atom:O_R* @atom:C_3* @atom:* @dihedral:Te_3_d2-O_Rw-C_3w @atom:Te_3_d2 @atom:O_R* @atom:C_3* @atom:* @dihedral:Te_3_d3-O_Rw-C_3w @atom:Te_3_d3 @atom:O_R* @atom:C_3* @atom:* @dihedral:Te_3_d5-O_Rw-C_3w @atom:Te_3_d5 @atom:O_R* @atom:C_3* @atom:* @dihedral:Na-O_Rw-C_3w @atom:Na @atom:O_R* @atom:C_3* @atom:* @dihedral:Ca-O_Rw-C_3w @atom:Ca @atom:O_R* @atom:C_3* @atom:* @dihedral:Fe-O_Rw-C_3w @atom:Fe @atom:O_R* @atom:C_3* @atom:* @dihedral:Zn-O_Rw-C_3w @atom:Zn @atom:O_R* @atom:C_3* @atom:* @dihedral:Hw-O_Rw-C_3w @atom:H* @atom:O_R* @atom:C_3* @atom:* @dihedral:C_3w-O_Rw-C_3w @atom:C_3* @atom:O_R* @atom:C_3* @atom:* @dihedral:C_1w-O_Rw-C_3w @atom:C_1* @atom:O_R* @atom:C_3* @atom:* @dihedral:N_3w-O_Rw-C_3w @atom:N_3* @atom:O_R* @atom:C_3* @atom:* @dihedral:N_1w-O_Rw-C_3w @atom:N_1* @atom:O_R* @atom:C_3* @atom:* @dihedral:O_3w-O_Rw-C_3w @atom:O_3* @atom:O_R* @atom:C_3* @atom:* @dihedral:O_1w-O_Rw-C_3w @atom:O_1* @atom:O_R* @atom:C_3* @atom:* @dihedral:Fw-O_Rw-C_3w @atom:F* @atom:O_R* @atom:C_3* @atom:* @dihedral:B_3-O_Rw-N_3w @atom:B_3 @atom:O_R* @atom:N_3* @atom:* @dihedral:Cl-O_Rw-N_3w @atom:Cl @atom:O_R* @atom:N_3* @atom:* @dihedral:Br-O_Rw-N_3w @atom:Br @atom:O_R* @atom:N_3* @atom:* @dihedral:I-O_Rw-N_3w @atom:I @atom:O_R* @atom:N_3* @atom:* @dihedral:Al_3_d1-O_Rw-N_3w @atom:Al_3_d1 @atom:O_R* @atom:N_3* @atom:* @dihedral:Al_3_d2-O_Rw-N_3w @atom:Al_3_d2 @atom:O_R* @atom:N_3* @atom:* @dihedral:Si_3-O_Rw-N_3w @atom:Si_3 @atom:O_R* @atom:N_3* @atom:* @dihedral:P_3_d2-O_Rw-N_3w @atom:P_3_d2 @atom:O_R* @atom:N_3* @atom:* @dihedral:P_3_d3-O_Rw-N_3w @atom:P_3_d3 @atom:O_R* @atom:N_3* @atom:* @dihedral:P_3_d4-O_Rw-N_3w @atom:P_3_d4 @atom:O_R* @atom:N_3* @atom:* @dihedral:S_3-O_Rw-N_3w @atom:S_3 @atom:O_R* @atom:N_3* @atom:* @dihedral:Ga_3-O_Rw-N_3w @atom:Ga_3 @atom:O_R* @atom:N_3* @atom:* @dihedral:Ge_3_d1-O_Rw-N_3w @atom:Ge_3_d1 @atom:O_R* @atom:N_3* @atom:* @dihedral:Ge_3_d2-O_Rw-N_3w @atom:Ge_3_d2 @atom:O_R* @atom:N_3* @atom:* @dihedral:Ge_3_d3-O_Rw-N_3w @atom:Ge_3_d3 @atom:O_R* @atom:N_3* @atom:* @dihedral:As_3_d1-O_Rw-N_3w @atom:As_3_d1 @atom:O_R* @atom:N_3* @atom:* @dihedral:As_3_d2-O_Rw-N_3w @atom:As_3_d2 @atom:O_R* @atom:N_3* @atom:* @dihedral:As_3_d3-O_Rw-N_3w @atom:As_3_d3 @atom:O_R* @atom:N_3* @atom:* @dihedral:As_3_d4-O_Rw-N_3w @atom:As_3_d4 @atom:O_R* @atom:N_3* @atom:* @dihedral:Se_3_d1-O_Rw-N_3w @atom:Se_3_d1 @atom:O_R* @atom:N_3* @atom:* @dihedral:Se_3_d2-O_Rw-N_3w @atom:Se_3_d2 @atom:O_R* @atom:N_3* @atom:* @dihedral:Se_3_d3-O_Rw-N_3w @atom:Se_3_d3 @atom:O_R* @atom:N_3* @atom:* @dihedral:Se_3_d5-O_Rw-N_3w @atom:Se_3_d5 @atom:O_R* @atom:N_3* @atom:* @dihedral:In_3_d1-O_Rw-N_3w @atom:In_3_d1 @atom:O_R* @atom:N_3* @atom:* @dihedral:In_3_d2-O_Rw-N_3w @atom:In_3_d2 @atom:O_R* @atom:N_3* @atom:* @dihedral:Sn_3_d2-O_Rw-N_3w @atom:Sn_3_d2 @atom:O_R* @atom:N_3* @atom:* @dihedral:Sn_3_d3-O_Rw-N_3w @atom:Sn_3_d3 @atom:O_R* @atom:N_3* @atom:* @dihedral:Sb_3_d2-O_Rw-N_3w @atom:Sb_3_d2 @atom:O_R* @atom:N_3* @atom:* @dihedral:Sb_3_d3-O_Rw-N_3w @atom:Sb_3_d3 @atom:O_R* @atom:N_3* @atom:* @dihedral:Sb_3_d4-O_Rw-N_3w @atom:Sb_3_d4 @atom:O_R* @atom:N_3* @atom:* @dihedral:Te_3_d1-O_Rw-N_3w @atom:Te_3_d1 @atom:O_R* @atom:N_3* @atom:* @dihedral:Te_3_d2-O_Rw-N_3w @atom:Te_3_d2 @atom:O_R* @atom:N_3* @atom:* @dihedral:Te_3_d3-O_Rw-N_3w @atom:Te_3_d3 @atom:O_R* @atom:N_3* @atom:* @dihedral:Te_3_d5-O_Rw-N_3w @atom:Te_3_d5 @atom:O_R* @atom:N_3* @atom:* @dihedral:Na-O_Rw-N_3w @atom:Na @atom:O_R* @atom:N_3* @atom:* @dihedral:Ca-O_Rw-N_3w @atom:Ca @atom:O_R* @atom:N_3* @atom:* @dihedral:Fe-O_Rw-N_3w @atom:Fe @atom:O_R* @atom:N_3* @atom:* @dihedral:Zn-O_Rw-N_3w @atom:Zn @atom:O_R* @atom:N_3* @atom:* @dihedral:Hw-O_Rw-N_3w @atom:H* @atom:O_R* @atom:N_3* @atom:* @dihedral:C_3w-O_Rw-N_3w @atom:C_3* @atom:O_R* @atom:N_3* @atom:* @dihedral:C_1w-O_Rw-N_3w @atom:C_1* @atom:O_R* @atom:N_3* @atom:* @dihedral:N_3w-O_Rw-N_3w @atom:N_3* @atom:O_R* @atom:N_3* @atom:* @dihedral:N_1w-O_Rw-N_3w @atom:N_1* @atom:O_R* @atom:N_3* @atom:* @dihedral:O_3w-O_Rw-N_3w @atom:O_3* @atom:O_R* @atom:N_3* @atom:* @dihedral:O_1w-O_Rw-N_3w @atom:O_1* @atom:O_R* @atom:N_3* @atom:* @dihedral:Fw-O_Rw-N_3w @atom:F* @atom:O_R* @atom:N_3* @atom:* @dihedral:B_3-O_Rw-O_3w @atom:B_3 @atom:O_R* @atom:O_3* @atom:* @dihedral:Cl-O_Rw-O_3w @atom:Cl @atom:O_R* @atom:O_3* @atom:* @dihedral:Br-O_Rw-O_3w @atom:Br @atom:O_R* @atom:O_3* @atom:* @dihedral:I-O_Rw-O_3w @atom:I @atom:O_R* @atom:O_3* @atom:* @dihedral:Al_3_d1-O_Rw-O_3w @atom:Al_3_d1 @atom:O_R* @atom:O_3* @atom:* @dihedral:Al_3_d2-O_Rw-O_3w @atom:Al_3_d2 @atom:O_R* @atom:O_3* @atom:* @dihedral:Si_3-O_Rw-O_3w @atom:Si_3 @atom:O_R* @atom:O_3* @atom:* @dihedral:P_3_d2-O_Rw-O_3w @atom:P_3_d2 @atom:O_R* @atom:O_3* @atom:* @dihedral:P_3_d3-O_Rw-O_3w @atom:P_3_d3 @atom:O_R* @atom:O_3* @atom:* @dihedral:P_3_d4-O_Rw-O_3w @atom:P_3_d4 @atom:O_R* @atom:O_3* @atom:* @dihedral:S_3-O_Rw-O_3w @atom:S_3 @atom:O_R* @atom:O_3* @atom:* @dihedral:Ga_3-O_Rw-O_3w @atom:Ga_3 @atom:O_R* @atom:O_3* @atom:* @dihedral:Ge_3_d1-O_Rw-O_3w @atom:Ge_3_d1 @atom:O_R* @atom:O_3* @atom:* @dihedral:Ge_3_d2-O_Rw-O_3w @atom:Ge_3_d2 @atom:O_R* @atom:O_3* @atom:* @dihedral:Ge_3_d3-O_Rw-O_3w @atom:Ge_3_d3 @atom:O_R* @atom:O_3* @atom:* @dihedral:As_3_d1-O_Rw-O_3w @atom:As_3_d1 @atom:O_R* @atom:O_3* @atom:* @dihedral:As_3_d2-O_Rw-O_3w @atom:As_3_d2 @atom:O_R* @atom:O_3* @atom:* @dihedral:As_3_d3-O_Rw-O_3w @atom:As_3_d3 @atom:O_R* @atom:O_3* @atom:* @dihedral:As_3_d4-O_Rw-O_3w @atom:As_3_d4 @atom:O_R* @atom:O_3* @atom:* @dihedral:Se_3_d1-O_Rw-O_3w @atom:Se_3_d1 @atom:O_R* @atom:O_3* @atom:* @dihedral:Se_3_d2-O_Rw-O_3w @atom:Se_3_d2 @atom:O_R* @atom:O_3* @atom:* @dihedral:Se_3_d3-O_Rw-O_3w @atom:Se_3_d3 @atom:O_R* @atom:O_3* @atom:* @dihedral:Se_3_d5-O_Rw-O_3w @atom:Se_3_d5 @atom:O_R* @atom:O_3* @atom:* @dihedral:In_3_d1-O_Rw-O_3w @atom:In_3_d1 @atom:O_R* @atom:O_3* @atom:* @dihedral:In_3_d2-O_Rw-O_3w @atom:In_3_d2 @atom:O_R* @atom:O_3* @atom:* @dihedral:Sn_3_d2-O_Rw-O_3w @atom:Sn_3_d2 @atom:O_R* @atom:O_3* @atom:* @dihedral:Sn_3_d3-O_Rw-O_3w @atom:Sn_3_d3 @atom:O_R* @atom:O_3* @atom:* @dihedral:Sb_3_d2-O_Rw-O_3w @atom:Sb_3_d2 @atom:O_R* @atom:O_3* @atom:* @dihedral:Sb_3_d3-O_Rw-O_3w @atom:Sb_3_d3 @atom:O_R* @atom:O_3* @atom:* @dihedral:Sb_3_d4-O_Rw-O_3w @atom:Sb_3_d4 @atom:O_R* @atom:O_3* @atom:* @dihedral:Te_3_d1-O_Rw-O_3w @atom:Te_3_d1 @atom:O_R* @atom:O_3* @atom:* @dihedral:Te_3_d2-O_Rw-O_3w @atom:Te_3_d2 @atom:O_R* @atom:O_3* @atom:* @dihedral:Te_3_d3-O_Rw-O_3w @atom:Te_3_d3 @atom:O_R* @atom:O_3* @atom:* @dihedral:Te_3_d5-O_Rw-O_3w @atom:Te_3_d5 @atom:O_R* @atom:O_3* @atom:* @dihedral:Na-O_Rw-O_3w @atom:Na @atom:O_R* @atom:O_3* @atom:* @dihedral:Ca-O_Rw-O_3w @atom:Ca @atom:O_R* @atom:O_3* @atom:* @dihedral:Fe-O_Rw-O_3w @atom:Fe @atom:O_R* @atom:O_3* @atom:* @dihedral:Zn-O_Rw-O_3w @atom:Zn @atom:O_R* @atom:O_3* @atom:* @dihedral:Hw-O_Rw-O_3w @atom:H* @atom:O_R* @atom:O_3* @atom:* @dihedral:C_3w-O_Rw-O_3w @atom:C_3* @atom:O_R* @atom:O_3* @atom:* @dihedral:C_1w-O_Rw-O_3w @atom:C_1* @atom:O_R* @atom:O_3* @atom:* @dihedral:N_3w-O_Rw-O_3w @atom:N_3* @atom:O_R* @atom:O_3* @atom:* @dihedral:N_1w-O_Rw-O_3w @atom:N_1* @atom:O_R* @atom:O_3* @atom:* @dihedral:O_3w-O_Rw-O_3w @atom:O_3* @atom:O_R* @atom:O_3* @atom:* @dihedral:O_1w-O_Rw-O_3w @atom:O_1* @atom:O_R* @atom:O_3* @atom:* @dihedral:Fw-O_Rw-O_3w @atom:F* @atom:O_R* @atom:O_3* @atom:* @dihedral:B_3-C_2w-B_3 @atom:B_3 @atom:C_2* @atom:B_3 @atom:* @dihedral:Cl-C_2w-B_3 @atom:Cl @atom:C_2* @atom:B_3 @atom:* @dihedral:Br-C_2w-B_3 @atom:Br @atom:C_2* @atom:B_3 @atom:* @dihedral:I-C_2w-B_3 @atom:I @atom:C_2* @atom:B_3 @atom:* @dihedral:Al_3_d1-C_2w-B_3 @atom:Al_3_d1 @atom:C_2* @atom:B_3 @atom:* @dihedral:Al_3_d2-C_2w-B_3 @atom:Al_3_d2 @atom:C_2* @atom:B_3 @atom:* @dihedral:Si_3-C_2w-B_3 @atom:Si_3 @atom:C_2* @atom:B_3 @atom:* @dihedral:P_3_d2-C_2w-B_3 @atom:P_3_d2 @atom:C_2* @atom:B_3 @atom:* @dihedral:P_3_d3-C_2w-B_3 @atom:P_3_d3 @atom:C_2* @atom:B_3 @atom:* @dihedral:P_3_d4-C_2w-B_3 @atom:P_3_d4 @atom:C_2* @atom:B_3 @atom:* @dihedral:S_3-C_2w-B_3 @atom:S_3 @atom:C_2* @atom:B_3 @atom:* @dihedral:Ga_3-C_2w-B_3 @atom:Ga_3 @atom:C_2* @atom:B_3 @atom:* @dihedral:Ge_3_d1-C_2w-B_3 @atom:Ge_3_d1 @atom:C_2* @atom:B_3 @atom:* @dihedral:Ge_3_d2-C_2w-B_3 @atom:Ge_3_d2 @atom:C_2* @atom:B_3 @atom:* @dihedral:Ge_3_d3-C_2w-B_3 @atom:Ge_3_d3 @atom:C_2* @atom:B_3 @atom:* @dihedral:As_3_d1-C_2w-B_3 @atom:As_3_d1 @atom:C_2* @atom:B_3 @atom:* @dihedral:As_3_d2-C_2w-B_3 @atom:As_3_d2 @atom:C_2* @atom:B_3 @atom:* @dihedral:As_3_d3-C_2w-B_3 @atom:As_3_d3 @atom:C_2* @atom:B_3 @atom:* @dihedral:As_3_d4-C_2w-B_3 @atom:As_3_d4 @atom:C_2* @atom:B_3 @atom:* @dihedral:Se_3_d1-C_2w-B_3 @atom:Se_3_d1 @atom:C_2* @atom:B_3 @atom:* @dihedral:Se_3_d2-C_2w-B_3 @atom:Se_3_d2 @atom:C_2* @atom:B_3 @atom:* @dihedral:Se_3_d3-C_2w-B_3 @atom:Se_3_d3 @atom:C_2* @atom:B_3 @atom:* @dihedral:Se_3_d5-C_2w-B_3 @atom:Se_3_d5 @atom:C_2* @atom:B_3 @atom:* @dihedral:In_3_d1-C_2w-B_3 @atom:In_3_d1 @atom:C_2* @atom:B_3 @atom:* @dihedral:In_3_d2-C_2w-B_3 @atom:In_3_d2 @atom:C_2* @atom:B_3 @atom:* @dihedral:Sn_3_d2-C_2w-B_3 @atom:Sn_3_d2 @atom:C_2* @atom:B_3 @atom:* @dihedral:Sn_3_d3-C_2w-B_3 @atom:Sn_3_d3 @atom:C_2* @atom:B_3 @atom:* @dihedral:Sb_3_d2-C_2w-B_3 @atom:Sb_3_d2 @atom:C_2* @atom:B_3 @atom:* @dihedral:Sb_3_d3-C_2w-B_3 @atom:Sb_3_d3 @atom:C_2* @atom:B_3 @atom:* @dihedral:Sb_3_d4-C_2w-B_3 @atom:Sb_3_d4 @atom:C_2* @atom:B_3 @atom:* @dihedral:Te_3_d1-C_2w-B_3 @atom:Te_3_d1 @atom:C_2* @atom:B_3 @atom:* @dihedral:Te_3_d2-C_2w-B_3 @atom:Te_3_d2 @atom:C_2* @atom:B_3 @atom:* @dihedral:Te_3_d3-C_2w-B_3 @atom:Te_3_d3 @atom:C_2* @atom:B_3 @atom:* @dihedral:Te_3_d5-C_2w-B_3 @atom:Te_3_d5 @atom:C_2* @atom:B_3 @atom:* @dihedral:Na-C_2w-B_3 @atom:Na @atom:C_2* @atom:B_3 @atom:* @dihedral:Ca-C_2w-B_3 @atom:Ca @atom:C_2* @atom:B_3 @atom:* @dihedral:Fe-C_2w-B_3 @atom:Fe @atom:C_2* @atom:B_3 @atom:* @dihedral:Zn-C_2w-B_3 @atom:Zn @atom:C_2* @atom:B_3 @atom:* @dihedral:Hw-C_2w-B_3 @atom:H* @atom:C_2* @atom:B_3 @atom:* @dihedral:C_3w-C_2w-B_3 @atom:C_3* @atom:C_2* @atom:B_3 @atom:* @dihedral:C_1w-C_2w-B_3 @atom:C_1* @atom:C_2* @atom:B_3 @atom:* @dihedral:N_3w-C_2w-B_3 @atom:N_3* @atom:C_2* @atom:B_3 @atom:* @dihedral:N_1w-C_2w-B_3 @atom:N_1* @atom:C_2* @atom:B_3 @atom:* @dihedral:O_3w-C_2w-B_3 @atom:O_3* @atom:C_2* @atom:B_3 @atom:* @dihedral:O_1w-C_2w-B_3 @atom:O_1* @atom:C_2* @atom:B_3 @atom:* @dihedral:Fw-C_2w-B_3 @atom:F* @atom:C_2* @atom:B_3 @atom:* @dihedral:B_3-C_2w-Al_3_d1 @atom:B_3 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Cl-C_2w-Al_3_d1 @atom:Cl @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Br-C_2w-Al_3_d1 @atom:Br @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:I-C_2w-Al_3_d1 @atom:I @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d1-C_2w-Al_3_d1 @atom:Al_3_d1 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d2-C_2w-Al_3_d1 @atom:Al_3_d2 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Si_3-C_2w-Al_3_d1 @atom:Si_3 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:P_3_d2-C_2w-Al_3_d1 @atom:P_3_d2 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:P_3_d3-C_2w-Al_3_d1 @atom:P_3_d3 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:P_3_d4-C_2w-Al_3_d1 @atom:P_3_d4 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:S_3-C_2w-Al_3_d1 @atom:S_3 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Ga_3-C_2w-Al_3_d1 @atom:Ga_3 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d1-C_2w-Al_3_d1 @atom:Ge_3_d1 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d2-C_2w-Al_3_d1 @atom:Ge_3_d2 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d3-C_2w-Al_3_d1 @atom:Ge_3_d3 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d1-C_2w-Al_3_d1 @atom:As_3_d1 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d2-C_2w-Al_3_d1 @atom:As_3_d2 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d3-C_2w-Al_3_d1 @atom:As_3_d3 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d4-C_2w-Al_3_d1 @atom:As_3_d4 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d1-C_2w-Al_3_d1 @atom:Se_3_d1 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d2-C_2w-Al_3_d1 @atom:Se_3_d2 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d3-C_2w-Al_3_d1 @atom:Se_3_d3 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d5-C_2w-Al_3_d1 @atom:Se_3_d5 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:In_3_d1-C_2w-Al_3_d1 @atom:In_3_d1 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:In_3_d2-C_2w-Al_3_d1 @atom:In_3_d2 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d2-C_2w-Al_3_d1 @atom:Sn_3_d2 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d3-C_2w-Al_3_d1 @atom:Sn_3_d3 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d2-C_2w-Al_3_d1 @atom:Sb_3_d2 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d3-C_2w-Al_3_d1 @atom:Sb_3_d3 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d4-C_2w-Al_3_d1 @atom:Sb_3_d4 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d1-C_2w-Al_3_d1 @atom:Te_3_d1 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d2-C_2w-Al_3_d1 @atom:Te_3_d2 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d3-C_2w-Al_3_d1 @atom:Te_3_d3 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d5-C_2w-Al_3_d1 @atom:Te_3_d5 @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Na-C_2w-Al_3_d1 @atom:Na @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Ca-C_2w-Al_3_d1 @atom:Ca @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Fe-C_2w-Al_3_d1 @atom:Fe @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Zn-C_2w-Al_3_d1 @atom:Zn @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Hw-C_2w-Al_3_d1 @atom:H* @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:C_3w-C_2w-Al_3_d1 @atom:C_3* @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:C_1w-C_2w-Al_3_d1 @atom:C_1* @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:N_3w-C_2w-Al_3_d1 @atom:N_3* @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:N_1w-C_2w-Al_3_d1 @atom:N_1* @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:O_3w-C_2w-Al_3_d1 @atom:O_3* @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:O_1w-C_2w-Al_3_d1 @atom:O_1* @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:Fw-C_2w-Al_3_d1 @atom:F* @atom:C_2* @atom:Al_3_d1 @atom:* @dihedral:B_3-C_2w-Al_3_d2 @atom:B_3 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Cl-C_2w-Al_3_d2 @atom:Cl @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Br-C_2w-Al_3_d2 @atom:Br @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:I-C_2w-Al_3_d2 @atom:I @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d1-C_2w-Al_3_d2 @atom:Al_3_d1 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d2-C_2w-Al_3_d2 @atom:Al_3_d2 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Si_3-C_2w-Al_3_d2 @atom:Si_3 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:P_3_d2-C_2w-Al_3_d2 @atom:P_3_d2 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:P_3_d3-C_2w-Al_3_d2 @atom:P_3_d3 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:P_3_d4-C_2w-Al_3_d2 @atom:P_3_d4 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:S_3-C_2w-Al_3_d2 @atom:S_3 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Ga_3-C_2w-Al_3_d2 @atom:Ga_3 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d1-C_2w-Al_3_d2 @atom:Ge_3_d1 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d2-C_2w-Al_3_d2 @atom:Ge_3_d2 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d3-C_2w-Al_3_d2 @atom:Ge_3_d3 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d1-C_2w-Al_3_d2 @atom:As_3_d1 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d2-C_2w-Al_3_d2 @atom:As_3_d2 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d3-C_2w-Al_3_d2 @atom:As_3_d3 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d4-C_2w-Al_3_d2 @atom:As_3_d4 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d1-C_2w-Al_3_d2 @atom:Se_3_d1 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d2-C_2w-Al_3_d2 @atom:Se_3_d2 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d3-C_2w-Al_3_d2 @atom:Se_3_d3 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d5-C_2w-Al_3_d2 @atom:Se_3_d5 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:In_3_d1-C_2w-Al_3_d2 @atom:In_3_d1 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:In_3_d2-C_2w-Al_3_d2 @atom:In_3_d2 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d2-C_2w-Al_3_d2 @atom:Sn_3_d2 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d3-C_2w-Al_3_d2 @atom:Sn_3_d3 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d2-C_2w-Al_3_d2 @atom:Sb_3_d2 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d3-C_2w-Al_3_d2 @atom:Sb_3_d3 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d4-C_2w-Al_3_d2 @atom:Sb_3_d4 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d1-C_2w-Al_3_d2 @atom:Te_3_d1 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d2-C_2w-Al_3_d2 @atom:Te_3_d2 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d3-C_2w-Al_3_d2 @atom:Te_3_d3 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d5-C_2w-Al_3_d2 @atom:Te_3_d5 @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Na-C_2w-Al_3_d2 @atom:Na @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Ca-C_2w-Al_3_d2 @atom:Ca @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Fe-C_2w-Al_3_d2 @atom:Fe @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Zn-C_2w-Al_3_d2 @atom:Zn @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Hw-C_2w-Al_3_d2 @atom:H* @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:C_3w-C_2w-Al_3_d2 @atom:C_3* @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:C_1w-C_2w-Al_3_d2 @atom:C_1* @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:N_3w-C_2w-Al_3_d2 @atom:N_3* @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:N_1w-C_2w-Al_3_d2 @atom:N_1* @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:O_3w-C_2w-Al_3_d2 @atom:O_3* @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:O_1w-C_2w-Al_3_d2 @atom:O_1* @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:Fw-C_2w-Al_3_d2 @atom:F* @atom:C_2* @atom:Al_3_d2 @atom:* @dihedral:B_3-C_2w-Si_3 @atom:B_3 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Cl-C_2w-Si_3 @atom:Cl @atom:C_2* @atom:Si_3 @atom:* @dihedral:Br-C_2w-Si_3 @atom:Br @atom:C_2* @atom:Si_3 @atom:* @dihedral:I-C_2w-Si_3 @atom:I @atom:C_2* @atom:Si_3 @atom:* @dihedral:Al_3_d1-C_2w-Si_3 @atom:Al_3_d1 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Al_3_d2-C_2w-Si_3 @atom:Al_3_d2 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Si_3-C_2w-Si_3 @atom:Si_3 @atom:C_2* @atom:Si_3 @atom:* @dihedral:P_3_d2-C_2w-Si_3 @atom:P_3_d2 @atom:C_2* @atom:Si_3 @atom:* @dihedral:P_3_d3-C_2w-Si_3 @atom:P_3_d3 @atom:C_2* @atom:Si_3 @atom:* @dihedral:P_3_d4-C_2w-Si_3 @atom:P_3_d4 @atom:C_2* @atom:Si_3 @atom:* @dihedral:S_3-C_2w-Si_3 @atom:S_3 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Ga_3-C_2w-Si_3 @atom:Ga_3 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Ge_3_d1-C_2w-Si_3 @atom:Ge_3_d1 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Ge_3_d2-C_2w-Si_3 @atom:Ge_3_d2 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Ge_3_d3-C_2w-Si_3 @atom:Ge_3_d3 @atom:C_2* @atom:Si_3 @atom:* @dihedral:As_3_d1-C_2w-Si_3 @atom:As_3_d1 @atom:C_2* @atom:Si_3 @atom:* @dihedral:As_3_d2-C_2w-Si_3 @atom:As_3_d2 @atom:C_2* @atom:Si_3 @atom:* @dihedral:As_3_d3-C_2w-Si_3 @atom:As_3_d3 @atom:C_2* @atom:Si_3 @atom:* @dihedral:As_3_d4-C_2w-Si_3 @atom:As_3_d4 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Se_3_d1-C_2w-Si_3 @atom:Se_3_d1 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Se_3_d2-C_2w-Si_3 @atom:Se_3_d2 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Se_3_d3-C_2w-Si_3 @atom:Se_3_d3 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Se_3_d5-C_2w-Si_3 @atom:Se_3_d5 @atom:C_2* @atom:Si_3 @atom:* @dihedral:In_3_d1-C_2w-Si_3 @atom:In_3_d1 @atom:C_2* @atom:Si_3 @atom:* @dihedral:In_3_d2-C_2w-Si_3 @atom:In_3_d2 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Sn_3_d2-C_2w-Si_3 @atom:Sn_3_d2 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Sn_3_d3-C_2w-Si_3 @atom:Sn_3_d3 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Sb_3_d2-C_2w-Si_3 @atom:Sb_3_d2 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Sb_3_d3-C_2w-Si_3 @atom:Sb_3_d3 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Sb_3_d4-C_2w-Si_3 @atom:Sb_3_d4 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Te_3_d1-C_2w-Si_3 @atom:Te_3_d1 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Te_3_d2-C_2w-Si_3 @atom:Te_3_d2 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Te_3_d3-C_2w-Si_3 @atom:Te_3_d3 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Te_3_d5-C_2w-Si_3 @atom:Te_3_d5 @atom:C_2* @atom:Si_3 @atom:* @dihedral:Na-C_2w-Si_3 @atom:Na @atom:C_2* @atom:Si_3 @atom:* @dihedral:Ca-C_2w-Si_3 @atom:Ca @atom:C_2* @atom:Si_3 @atom:* @dihedral:Fe-C_2w-Si_3 @atom:Fe @atom:C_2* @atom:Si_3 @atom:* @dihedral:Zn-C_2w-Si_3 @atom:Zn @atom:C_2* @atom:Si_3 @atom:* @dihedral:Hw-C_2w-Si_3 @atom:H* @atom:C_2* @atom:Si_3 @atom:* @dihedral:C_3w-C_2w-Si_3 @atom:C_3* @atom:C_2* @atom:Si_3 @atom:* @dihedral:C_1w-C_2w-Si_3 @atom:C_1* @atom:C_2* @atom:Si_3 @atom:* @dihedral:N_3w-C_2w-Si_3 @atom:N_3* @atom:C_2* @atom:Si_3 @atom:* @dihedral:N_1w-C_2w-Si_3 @atom:N_1* @atom:C_2* @atom:Si_3 @atom:* @dihedral:O_3w-C_2w-Si_3 @atom:O_3* @atom:C_2* @atom:Si_3 @atom:* @dihedral:O_1w-C_2w-Si_3 @atom:O_1* @atom:C_2* @atom:Si_3 @atom:* @dihedral:Fw-C_2w-Si_3 @atom:F* @atom:C_2* @atom:Si_3 @atom:* @dihedral:B_3-C_2w-P_3_d2 @atom:B_3 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Cl-C_2w-P_3_d2 @atom:Cl @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Br-C_2w-P_3_d2 @atom:Br @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:I-C_2w-P_3_d2 @atom:I @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Al_3_d1-C_2w-P_3_d2 @atom:Al_3_d1 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Al_3_d2-C_2w-P_3_d2 @atom:Al_3_d2 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Si_3-C_2w-P_3_d2 @atom:Si_3 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:P_3_d2-C_2w-P_3_d2 @atom:P_3_d2 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:P_3_d3-C_2w-P_3_d2 @atom:P_3_d3 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:P_3_d4-C_2w-P_3_d2 @atom:P_3_d4 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:S_3-C_2w-P_3_d2 @atom:S_3 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Ga_3-C_2w-P_3_d2 @atom:Ga_3 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d1-C_2w-P_3_d2 @atom:Ge_3_d1 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d2-C_2w-P_3_d2 @atom:Ge_3_d2 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d3-C_2w-P_3_d2 @atom:Ge_3_d3 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:As_3_d1-C_2w-P_3_d2 @atom:As_3_d1 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:As_3_d2-C_2w-P_3_d2 @atom:As_3_d2 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:As_3_d3-C_2w-P_3_d2 @atom:As_3_d3 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:As_3_d4-C_2w-P_3_d2 @atom:As_3_d4 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d1-C_2w-P_3_d2 @atom:Se_3_d1 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d2-C_2w-P_3_d2 @atom:Se_3_d2 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d3-C_2w-P_3_d2 @atom:Se_3_d3 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d5-C_2w-P_3_d2 @atom:Se_3_d5 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:In_3_d1-C_2w-P_3_d2 @atom:In_3_d1 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:In_3_d2-C_2w-P_3_d2 @atom:In_3_d2 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d2-C_2w-P_3_d2 @atom:Sn_3_d2 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d3-C_2w-P_3_d2 @atom:Sn_3_d3 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d2-C_2w-P_3_d2 @atom:Sb_3_d2 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d3-C_2w-P_3_d2 @atom:Sb_3_d3 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d4-C_2w-P_3_d2 @atom:Sb_3_d4 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d1-C_2w-P_3_d2 @atom:Te_3_d1 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d2-C_2w-P_3_d2 @atom:Te_3_d2 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d3-C_2w-P_3_d2 @atom:Te_3_d3 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d5-C_2w-P_3_d2 @atom:Te_3_d5 @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Na-C_2w-P_3_d2 @atom:Na @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Ca-C_2w-P_3_d2 @atom:Ca @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Fe-C_2w-P_3_d2 @atom:Fe @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Zn-C_2w-P_3_d2 @atom:Zn @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Hw-C_2w-P_3_d2 @atom:H* @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:C_3w-C_2w-P_3_d2 @atom:C_3* @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:C_1w-C_2w-P_3_d2 @atom:C_1* @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:N_3w-C_2w-P_3_d2 @atom:N_3* @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:N_1w-C_2w-P_3_d2 @atom:N_1* @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:O_3w-C_2w-P_3_d2 @atom:O_3* @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:O_1w-C_2w-P_3_d2 @atom:O_1* @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:Fw-C_2w-P_3_d2 @atom:F* @atom:C_2* @atom:P_3_d2 @atom:* @dihedral:B_3-C_2w-P_3_d3 @atom:B_3 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Cl-C_2w-P_3_d3 @atom:Cl @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Br-C_2w-P_3_d3 @atom:Br @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:I-C_2w-P_3_d3 @atom:I @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Al_3_d1-C_2w-P_3_d3 @atom:Al_3_d1 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Al_3_d2-C_2w-P_3_d3 @atom:Al_3_d2 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Si_3-C_2w-P_3_d3 @atom:Si_3 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:P_3_d2-C_2w-P_3_d3 @atom:P_3_d2 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:P_3_d3-C_2w-P_3_d3 @atom:P_3_d3 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:P_3_d4-C_2w-P_3_d3 @atom:P_3_d4 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:S_3-C_2w-P_3_d3 @atom:S_3 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Ga_3-C_2w-P_3_d3 @atom:Ga_3 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d1-C_2w-P_3_d3 @atom:Ge_3_d1 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d2-C_2w-P_3_d3 @atom:Ge_3_d2 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d3-C_2w-P_3_d3 @atom:Ge_3_d3 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:As_3_d1-C_2w-P_3_d3 @atom:As_3_d1 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:As_3_d2-C_2w-P_3_d3 @atom:As_3_d2 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:As_3_d3-C_2w-P_3_d3 @atom:As_3_d3 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:As_3_d4-C_2w-P_3_d3 @atom:As_3_d4 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d1-C_2w-P_3_d3 @atom:Se_3_d1 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d2-C_2w-P_3_d3 @atom:Se_3_d2 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d3-C_2w-P_3_d3 @atom:Se_3_d3 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d5-C_2w-P_3_d3 @atom:Se_3_d5 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:In_3_d1-C_2w-P_3_d3 @atom:In_3_d1 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:In_3_d2-C_2w-P_3_d3 @atom:In_3_d2 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d2-C_2w-P_3_d3 @atom:Sn_3_d2 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d3-C_2w-P_3_d3 @atom:Sn_3_d3 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d2-C_2w-P_3_d3 @atom:Sb_3_d2 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d3-C_2w-P_3_d3 @atom:Sb_3_d3 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d4-C_2w-P_3_d3 @atom:Sb_3_d4 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d1-C_2w-P_3_d3 @atom:Te_3_d1 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d2-C_2w-P_3_d3 @atom:Te_3_d2 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d3-C_2w-P_3_d3 @atom:Te_3_d3 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d5-C_2w-P_3_d3 @atom:Te_3_d5 @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Na-C_2w-P_3_d3 @atom:Na @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Ca-C_2w-P_3_d3 @atom:Ca @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Fe-C_2w-P_3_d3 @atom:Fe @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Zn-C_2w-P_3_d3 @atom:Zn @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Hw-C_2w-P_3_d3 @atom:H* @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:C_3w-C_2w-P_3_d3 @atom:C_3* @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:C_1w-C_2w-P_3_d3 @atom:C_1* @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:N_3w-C_2w-P_3_d3 @atom:N_3* @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:N_1w-C_2w-P_3_d3 @atom:N_1* @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:O_3w-C_2w-P_3_d3 @atom:O_3* @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:O_1w-C_2w-P_3_d3 @atom:O_1* @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:Fw-C_2w-P_3_d3 @atom:F* @atom:C_2* @atom:P_3_d3 @atom:* @dihedral:B_3-C_2w-P_3_d4 @atom:B_3 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Cl-C_2w-P_3_d4 @atom:Cl @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Br-C_2w-P_3_d4 @atom:Br @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:I-C_2w-P_3_d4 @atom:I @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Al_3_d1-C_2w-P_3_d4 @atom:Al_3_d1 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Al_3_d2-C_2w-P_3_d4 @atom:Al_3_d2 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Si_3-C_2w-P_3_d4 @atom:Si_3 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:P_3_d2-C_2w-P_3_d4 @atom:P_3_d2 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:P_3_d3-C_2w-P_3_d4 @atom:P_3_d3 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:P_3_d4-C_2w-P_3_d4 @atom:P_3_d4 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:S_3-C_2w-P_3_d4 @atom:S_3 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Ga_3-C_2w-P_3_d4 @atom:Ga_3 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d1-C_2w-P_3_d4 @atom:Ge_3_d1 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d2-C_2w-P_3_d4 @atom:Ge_3_d2 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d3-C_2w-P_3_d4 @atom:Ge_3_d3 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:As_3_d1-C_2w-P_3_d4 @atom:As_3_d1 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:As_3_d2-C_2w-P_3_d4 @atom:As_3_d2 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:As_3_d3-C_2w-P_3_d4 @atom:As_3_d3 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:As_3_d4-C_2w-P_3_d4 @atom:As_3_d4 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d1-C_2w-P_3_d4 @atom:Se_3_d1 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d2-C_2w-P_3_d4 @atom:Se_3_d2 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d3-C_2w-P_3_d4 @atom:Se_3_d3 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d5-C_2w-P_3_d4 @atom:Se_3_d5 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:In_3_d1-C_2w-P_3_d4 @atom:In_3_d1 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:In_3_d2-C_2w-P_3_d4 @atom:In_3_d2 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d2-C_2w-P_3_d4 @atom:Sn_3_d2 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d3-C_2w-P_3_d4 @atom:Sn_3_d3 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d2-C_2w-P_3_d4 @atom:Sb_3_d2 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d3-C_2w-P_3_d4 @atom:Sb_3_d3 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d4-C_2w-P_3_d4 @atom:Sb_3_d4 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d1-C_2w-P_3_d4 @atom:Te_3_d1 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d2-C_2w-P_3_d4 @atom:Te_3_d2 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d3-C_2w-P_3_d4 @atom:Te_3_d3 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d5-C_2w-P_3_d4 @atom:Te_3_d5 @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Na-C_2w-P_3_d4 @atom:Na @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Ca-C_2w-P_3_d4 @atom:Ca @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Fe-C_2w-P_3_d4 @atom:Fe @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Zn-C_2w-P_3_d4 @atom:Zn @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Hw-C_2w-P_3_d4 @atom:H* @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:C_3w-C_2w-P_3_d4 @atom:C_3* @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:C_1w-C_2w-P_3_d4 @atom:C_1* @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:N_3w-C_2w-P_3_d4 @atom:N_3* @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:N_1w-C_2w-P_3_d4 @atom:N_1* @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:O_3w-C_2w-P_3_d4 @atom:O_3* @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:O_1w-C_2w-P_3_d4 @atom:O_1* @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:Fw-C_2w-P_3_d4 @atom:F* @atom:C_2* @atom:P_3_d4 @atom:* @dihedral:B_3-C_2w-S_3 @atom:B_3 @atom:C_2* @atom:S_3 @atom:* @dihedral:Cl-C_2w-S_3 @atom:Cl @atom:C_2* @atom:S_3 @atom:* @dihedral:Br-C_2w-S_3 @atom:Br @atom:C_2* @atom:S_3 @atom:* @dihedral:I-C_2w-S_3 @atom:I @atom:C_2* @atom:S_3 @atom:* @dihedral:Al_3_d1-C_2w-S_3 @atom:Al_3_d1 @atom:C_2* @atom:S_3 @atom:* @dihedral:Al_3_d2-C_2w-S_3 @atom:Al_3_d2 @atom:C_2* @atom:S_3 @atom:* @dihedral:Si_3-C_2w-S_3 @atom:Si_3 @atom:C_2* @atom:S_3 @atom:* @dihedral:P_3_d2-C_2w-S_3 @atom:P_3_d2 @atom:C_2* @atom:S_3 @atom:* @dihedral:P_3_d3-C_2w-S_3 @atom:P_3_d3 @atom:C_2* @atom:S_3 @atom:* @dihedral:P_3_d4-C_2w-S_3 @atom:P_3_d4 @atom:C_2* @atom:S_3 @atom:* @dihedral:S_3-C_2w-S_3 @atom:S_3 @atom:C_2* @atom:S_3 @atom:* @dihedral:Ga_3-C_2w-S_3 @atom:Ga_3 @atom:C_2* @atom:S_3 @atom:* @dihedral:Ge_3_d1-C_2w-S_3 @atom:Ge_3_d1 @atom:C_2* @atom:S_3 @atom:* @dihedral:Ge_3_d2-C_2w-S_3 @atom:Ge_3_d2 @atom:C_2* @atom:S_3 @atom:* @dihedral:Ge_3_d3-C_2w-S_3 @atom:Ge_3_d3 @atom:C_2* @atom:S_3 @atom:* @dihedral:As_3_d1-C_2w-S_3 @atom:As_3_d1 @atom:C_2* @atom:S_3 @atom:* @dihedral:As_3_d2-C_2w-S_3 @atom:As_3_d2 @atom:C_2* @atom:S_3 @atom:* @dihedral:As_3_d3-C_2w-S_3 @atom:As_3_d3 @atom:C_2* @atom:S_3 @atom:* @dihedral:As_3_d4-C_2w-S_3 @atom:As_3_d4 @atom:C_2* @atom:S_3 @atom:* @dihedral:Se_3_d1-C_2w-S_3 @atom:Se_3_d1 @atom:C_2* @atom:S_3 @atom:* @dihedral:Se_3_d2-C_2w-S_3 @atom:Se_3_d2 @atom:C_2* @atom:S_3 @atom:* @dihedral:Se_3_d3-C_2w-S_3 @atom:Se_3_d3 @atom:C_2* @atom:S_3 @atom:* @dihedral:Se_3_d5-C_2w-S_3 @atom:Se_3_d5 @atom:C_2* @atom:S_3 @atom:* @dihedral:In_3_d1-C_2w-S_3 @atom:In_3_d1 @atom:C_2* @atom:S_3 @atom:* @dihedral:In_3_d2-C_2w-S_3 @atom:In_3_d2 @atom:C_2* @atom:S_3 @atom:* @dihedral:Sn_3_d2-C_2w-S_3 @atom:Sn_3_d2 @atom:C_2* @atom:S_3 @atom:* @dihedral:Sn_3_d3-C_2w-S_3 @atom:Sn_3_d3 @atom:C_2* @atom:S_3 @atom:* @dihedral:Sb_3_d2-C_2w-S_3 @atom:Sb_3_d2 @atom:C_2* @atom:S_3 @atom:* @dihedral:Sb_3_d3-C_2w-S_3 @atom:Sb_3_d3 @atom:C_2* @atom:S_3 @atom:* @dihedral:Sb_3_d4-C_2w-S_3 @atom:Sb_3_d4 @atom:C_2* @atom:S_3 @atom:* @dihedral:Te_3_d1-C_2w-S_3 @atom:Te_3_d1 @atom:C_2* @atom:S_3 @atom:* @dihedral:Te_3_d2-C_2w-S_3 @atom:Te_3_d2 @atom:C_2* @atom:S_3 @atom:* @dihedral:Te_3_d3-C_2w-S_3 @atom:Te_3_d3 @atom:C_2* @atom:S_3 @atom:* @dihedral:Te_3_d5-C_2w-S_3 @atom:Te_3_d5 @atom:C_2* @atom:S_3 @atom:* @dihedral:Na-C_2w-S_3 @atom:Na @atom:C_2* @atom:S_3 @atom:* @dihedral:Ca-C_2w-S_3 @atom:Ca @atom:C_2* @atom:S_3 @atom:* @dihedral:Fe-C_2w-S_3 @atom:Fe @atom:C_2* @atom:S_3 @atom:* @dihedral:Zn-C_2w-S_3 @atom:Zn @atom:C_2* @atom:S_3 @atom:* @dihedral:Hw-C_2w-S_3 @atom:H* @atom:C_2* @atom:S_3 @atom:* @dihedral:C_3w-C_2w-S_3 @atom:C_3* @atom:C_2* @atom:S_3 @atom:* @dihedral:C_1w-C_2w-S_3 @atom:C_1* @atom:C_2* @atom:S_3 @atom:* @dihedral:N_3w-C_2w-S_3 @atom:N_3* @atom:C_2* @atom:S_3 @atom:* @dihedral:N_1w-C_2w-S_3 @atom:N_1* @atom:C_2* @atom:S_3 @atom:* @dihedral:O_3w-C_2w-S_3 @atom:O_3* @atom:C_2* @atom:S_3 @atom:* @dihedral:O_1w-C_2w-S_3 @atom:O_1* @atom:C_2* @atom:S_3 @atom:* @dihedral:Fw-C_2w-S_3 @atom:F* @atom:C_2* @atom:S_3 @atom:* @dihedral:B_3-C_2w-Ga_3 @atom:B_3 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Cl-C_2w-Ga_3 @atom:Cl @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Br-C_2w-Ga_3 @atom:Br @atom:C_2* @atom:Ga_3 @atom:* @dihedral:I-C_2w-Ga_3 @atom:I @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Al_3_d1-C_2w-Ga_3 @atom:Al_3_d1 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Al_3_d2-C_2w-Ga_3 @atom:Al_3_d2 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Si_3-C_2w-Ga_3 @atom:Si_3 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:P_3_d2-C_2w-Ga_3 @atom:P_3_d2 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:P_3_d3-C_2w-Ga_3 @atom:P_3_d3 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:P_3_d4-C_2w-Ga_3 @atom:P_3_d4 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:S_3-C_2w-Ga_3 @atom:S_3 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Ga_3-C_2w-Ga_3 @atom:Ga_3 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Ge_3_d1-C_2w-Ga_3 @atom:Ge_3_d1 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Ge_3_d2-C_2w-Ga_3 @atom:Ge_3_d2 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Ge_3_d3-C_2w-Ga_3 @atom:Ge_3_d3 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:As_3_d1-C_2w-Ga_3 @atom:As_3_d1 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:As_3_d2-C_2w-Ga_3 @atom:As_3_d2 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:As_3_d3-C_2w-Ga_3 @atom:As_3_d3 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:As_3_d4-C_2w-Ga_3 @atom:As_3_d4 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Se_3_d1-C_2w-Ga_3 @atom:Se_3_d1 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Se_3_d2-C_2w-Ga_3 @atom:Se_3_d2 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Se_3_d3-C_2w-Ga_3 @atom:Se_3_d3 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Se_3_d5-C_2w-Ga_3 @atom:Se_3_d5 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:In_3_d1-C_2w-Ga_3 @atom:In_3_d1 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:In_3_d2-C_2w-Ga_3 @atom:In_3_d2 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Sn_3_d2-C_2w-Ga_3 @atom:Sn_3_d2 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Sn_3_d3-C_2w-Ga_3 @atom:Sn_3_d3 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Sb_3_d2-C_2w-Ga_3 @atom:Sb_3_d2 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Sb_3_d3-C_2w-Ga_3 @atom:Sb_3_d3 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Sb_3_d4-C_2w-Ga_3 @atom:Sb_3_d4 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Te_3_d1-C_2w-Ga_3 @atom:Te_3_d1 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Te_3_d2-C_2w-Ga_3 @atom:Te_3_d2 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Te_3_d3-C_2w-Ga_3 @atom:Te_3_d3 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Te_3_d5-C_2w-Ga_3 @atom:Te_3_d5 @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Na-C_2w-Ga_3 @atom:Na @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Ca-C_2w-Ga_3 @atom:Ca @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Fe-C_2w-Ga_3 @atom:Fe @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Zn-C_2w-Ga_3 @atom:Zn @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Hw-C_2w-Ga_3 @atom:H* @atom:C_2* @atom:Ga_3 @atom:* @dihedral:C_3w-C_2w-Ga_3 @atom:C_3* @atom:C_2* @atom:Ga_3 @atom:* @dihedral:C_1w-C_2w-Ga_3 @atom:C_1* @atom:C_2* @atom:Ga_3 @atom:* @dihedral:N_3w-C_2w-Ga_3 @atom:N_3* @atom:C_2* @atom:Ga_3 @atom:* @dihedral:N_1w-C_2w-Ga_3 @atom:N_1* @atom:C_2* @atom:Ga_3 @atom:* @dihedral:O_3w-C_2w-Ga_3 @atom:O_3* @atom:C_2* @atom:Ga_3 @atom:* @dihedral:O_1w-C_2w-Ga_3 @atom:O_1* @atom:C_2* @atom:Ga_3 @atom:* @dihedral:Fw-C_2w-Ga_3 @atom:F* @atom:C_2* @atom:Ga_3 @atom:* @dihedral:B_3-C_2w-Ge_3_d1 @atom:B_3 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Cl-C_2w-Ge_3_d1 @atom:Cl @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Br-C_2w-Ge_3_d1 @atom:Br @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:I-C_2w-Ge_3_d1 @atom:I @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d1-C_2w-Ge_3_d1 @atom:Al_3_d1 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d2-C_2w-Ge_3_d1 @atom:Al_3_d2 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Si_3-C_2w-Ge_3_d1 @atom:Si_3 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d2-C_2w-Ge_3_d1 @atom:P_3_d2 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d3-C_2w-Ge_3_d1 @atom:P_3_d3 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d4-C_2w-Ge_3_d1 @atom:P_3_d4 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:S_3-C_2w-Ge_3_d1 @atom:S_3 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Ga_3-C_2w-Ge_3_d1 @atom:Ga_3 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d1-C_2w-Ge_3_d1 @atom:Ge_3_d1 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d2-C_2w-Ge_3_d1 @atom:Ge_3_d2 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d3-C_2w-Ge_3_d1 @atom:Ge_3_d3 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d1-C_2w-Ge_3_d1 @atom:As_3_d1 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d2-C_2w-Ge_3_d1 @atom:As_3_d2 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d3-C_2w-Ge_3_d1 @atom:As_3_d3 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d4-C_2w-Ge_3_d1 @atom:As_3_d4 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d1-C_2w-Ge_3_d1 @atom:Se_3_d1 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d2-C_2w-Ge_3_d1 @atom:Se_3_d2 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d3-C_2w-Ge_3_d1 @atom:Se_3_d3 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d5-C_2w-Ge_3_d1 @atom:Se_3_d5 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d1-C_2w-Ge_3_d1 @atom:In_3_d1 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d2-C_2w-Ge_3_d1 @atom:In_3_d2 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d2-C_2w-Ge_3_d1 @atom:Sn_3_d2 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d3-C_2w-Ge_3_d1 @atom:Sn_3_d3 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d2-C_2w-Ge_3_d1 @atom:Sb_3_d2 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d3-C_2w-Ge_3_d1 @atom:Sb_3_d3 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d4-C_2w-Ge_3_d1 @atom:Sb_3_d4 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d1-C_2w-Ge_3_d1 @atom:Te_3_d1 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d2-C_2w-Ge_3_d1 @atom:Te_3_d2 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d3-C_2w-Ge_3_d1 @atom:Te_3_d3 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d5-C_2w-Ge_3_d1 @atom:Te_3_d5 @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Na-C_2w-Ge_3_d1 @atom:Na @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Ca-C_2w-Ge_3_d1 @atom:Ca @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Fe-C_2w-Ge_3_d1 @atom:Fe @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Zn-C_2w-Ge_3_d1 @atom:Zn @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Hw-C_2w-Ge_3_d1 @atom:H* @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:C_3w-C_2w-Ge_3_d1 @atom:C_3* @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:C_1w-C_2w-Ge_3_d1 @atom:C_1* @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:N_3w-C_2w-Ge_3_d1 @atom:N_3* @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:N_1w-C_2w-Ge_3_d1 @atom:N_1* @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:O_3w-C_2w-Ge_3_d1 @atom:O_3* @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:O_1w-C_2w-Ge_3_d1 @atom:O_1* @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:Fw-C_2w-Ge_3_d1 @atom:F* @atom:C_2* @atom:Ge_3_d1 @atom:* @dihedral:B_3-C_2w-Ge_3_d2 @atom:B_3 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Cl-C_2w-Ge_3_d2 @atom:Cl @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Br-C_2w-Ge_3_d2 @atom:Br @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:I-C_2w-Ge_3_d2 @atom:I @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d1-C_2w-Ge_3_d2 @atom:Al_3_d1 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d2-C_2w-Ge_3_d2 @atom:Al_3_d2 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Si_3-C_2w-Ge_3_d2 @atom:Si_3 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d2-C_2w-Ge_3_d2 @atom:P_3_d2 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d3-C_2w-Ge_3_d2 @atom:P_3_d3 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d4-C_2w-Ge_3_d2 @atom:P_3_d4 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:S_3-C_2w-Ge_3_d2 @atom:S_3 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Ga_3-C_2w-Ge_3_d2 @atom:Ga_3 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d1-C_2w-Ge_3_d2 @atom:Ge_3_d1 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d2-C_2w-Ge_3_d2 @atom:Ge_3_d2 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d3-C_2w-Ge_3_d2 @atom:Ge_3_d3 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d1-C_2w-Ge_3_d2 @atom:As_3_d1 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d2-C_2w-Ge_3_d2 @atom:As_3_d2 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d3-C_2w-Ge_3_d2 @atom:As_3_d3 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d4-C_2w-Ge_3_d2 @atom:As_3_d4 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d1-C_2w-Ge_3_d2 @atom:Se_3_d1 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d2-C_2w-Ge_3_d2 @atom:Se_3_d2 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d3-C_2w-Ge_3_d2 @atom:Se_3_d3 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d5-C_2w-Ge_3_d2 @atom:Se_3_d5 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d1-C_2w-Ge_3_d2 @atom:In_3_d1 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d2-C_2w-Ge_3_d2 @atom:In_3_d2 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d2-C_2w-Ge_3_d2 @atom:Sn_3_d2 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d3-C_2w-Ge_3_d2 @atom:Sn_3_d3 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d2-C_2w-Ge_3_d2 @atom:Sb_3_d2 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d3-C_2w-Ge_3_d2 @atom:Sb_3_d3 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d4-C_2w-Ge_3_d2 @atom:Sb_3_d4 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d1-C_2w-Ge_3_d2 @atom:Te_3_d1 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d2-C_2w-Ge_3_d2 @atom:Te_3_d2 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d3-C_2w-Ge_3_d2 @atom:Te_3_d3 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d5-C_2w-Ge_3_d2 @atom:Te_3_d5 @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Na-C_2w-Ge_3_d2 @atom:Na @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Ca-C_2w-Ge_3_d2 @atom:Ca @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Fe-C_2w-Ge_3_d2 @atom:Fe @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Zn-C_2w-Ge_3_d2 @atom:Zn @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Hw-C_2w-Ge_3_d2 @atom:H* @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:C_3w-C_2w-Ge_3_d2 @atom:C_3* @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:C_1w-C_2w-Ge_3_d2 @atom:C_1* @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:N_3w-C_2w-Ge_3_d2 @atom:N_3* @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:N_1w-C_2w-Ge_3_d2 @atom:N_1* @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:O_3w-C_2w-Ge_3_d2 @atom:O_3* @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:O_1w-C_2w-Ge_3_d2 @atom:O_1* @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:Fw-C_2w-Ge_3_d2 @atom:F* @atom:C_2* @atom:Ge_3_d2 @atom:* @dihedral:B_3-C_2w-Ge_3_d3 @atom:B_3 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Cl-C_2w-Ge_3_d3 @atom:Cl @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Br-C_2w-Ge_3_d3 @atom:Br @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:I-C_2w-Ge_3_d3 @atom:I @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d1-C_2w-Ge_3_d3 @atom:Al_3_d1 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d2-C_2w-Ge_3_d3 @atom:Al_3_d2 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Si_3-C_2w-Ge_3_d3 @atom:Si_3 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d2-C_2w-Ge_3_d3 @atom:P_3_d2 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d3-C_2w-Ge_3_d3 @atom:P_3_d3 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d4-C_2w-Ge_3_d3 @atom:P_3_d4 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:S_3-C_2w-Ge_3_d3 @atom:S_3 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Ga_3-C_2w-Ge_3_d3 @atom:Ga_3 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d1-C_2w-Ge_3_d3 @atom:Ge_3_d1 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d2-C_2w-Ge_3_d3 @atom:Ge_3_d2 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d3-C_2w-Ge_3_d3 @atom:Ge_3_d3 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d1-C_2w-Ge_3_d3 @atom:As_3_d1 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d2-C_2w-Ge_3_d3 @atom:As_3_d2 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d3-C_2w-Ge_3_d3 @atom:As_3_d3 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d4-C_2w-Ge_3_d3 @atom:As_3_d4 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d1-C_2w-Ge_3_d3 @atom:Se_3_d1 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d2-C_2w-Ge_3_d3 @atom:Se_3_d2 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d3-C_2w-Ge_3_d3 @atom:Se_3_d3 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d5-C_2w-Ge_3_d3 @atom:Se_3_d5 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d1-C_2w-Ge_3_d3 @atom:In_3_d1 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d2-C_2w-Ge_3_d3 @atom:In_3_d2 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d2-C_2w-Ge_3_d3 @atom:Sn_3_d2 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d3-C_2w-Ge_3_d3 @atom:Sn_3_d3 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d2-C_2w-Ge_3_d3 @atom:Sb_3_d2 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d3-C_2w-Ge_3_d3 @atom:Sb_3_d3 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d4-C_2w-Ge_3_d3 @atom:Sb_3_d4 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d1-C_2w-Ge_3_d3 @atom:Te_3_d1 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d2-C_2w-Ge_3_d3 @atom:Te_3_d2 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d3-C_2w-Ge_3_d3 @atom:Te_3_d3 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d5-C_2w-Ge_3_d3 @atom:Te_3_d5 @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Na-C_2w-Ge_3_d3 @atom:Na @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Ca-C_2w-Ge_3_d3 @atom:Ca @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Fe-C_2w-Ge_3_d3 @atom:Fe @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Zn-C_2w-Ge_3_d3 @atom:Zn @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Hw-C_2w-Ge_3_d3 @atom:H* @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:C_3w-C_2w-Ge_3_d3 @atom:C_3* @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:C_1w-C_2w-Ge_3_d3 @atom:C_1* @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:N_3w-C_2w-Ge_3_d3 @atom:N_3* @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:N_1w-C_2w-Ge_3_d3 @atom:N_1* @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:O_3w-C_2w-Ge_3_d3 @atom:O_3* @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:O_1w-C_2w-Ge_3_d3 @atom:O_1* @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:Fw-C_2w-Ge_3_d3 @atom:F* @atom:C_2* @atom:Ge_3_d3 @atom:* @dihedral:B_3-C_2w-As_3_d1 @atom:B_3 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Cl-C_2w-As_3_d1 @atom:Cl @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Br-C_2w-As_3_d1 @atom:Br @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:I-C_2w-As_3_d1 @atom:I @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Al_3_d1-C_2w-As_3_d1 @atom:Al_3_d1 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Al_3_d2-C_2w-As_3_d1 @atom:Al_3_d2 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Si_3-C_2w-As_3_d1 @atom:Si_3 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:P_3_d2-C_2w-As_3_d1 @atom:P_3_d2 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:P_3_d3-C_2w-As_3_d1 @atom:P_3_d3 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:P_3_d4-C_2w-As_3_d1 @atom:P_3_d4 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:S_3-C_2w-As_3_d1 @atom:S_3 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Ga_3-C_2w-As_3_d1 @atom:Ga_3 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d1-C_2w-As_3_d1 @atom:Ge_3_d1 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d2-C_2w-As_3_d1 @atom:Ge_3_d2 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d3-C_2w-As_3_d1 @atom:Ge_3_d3 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:As_3_d1-C_2w-As_3_d1 @atom:As_3_d1 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:As_3_d2-C_2w-As_3_d1 @atom:As_3_d2 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:As_3_d3-C_2w-As_3_d1 @atom:As_3_d3 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:As_3_d4-C_2w-As_3_d1 @atom:As_3_d4 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d1-C_2w-As_3_d1 @atom:Se_3_d1 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d2-C_2w-As_3_d1 @atom:Se_3_d2 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d3-C_2w-As_3_d1 @atom:Se_3_d3 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d5-C_2w-As_3_d1 @atom:Se_3_d5 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:In_3_d1-C_2w-As_3_d1 @atom:In_3_d1 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:In_3_d2-C_2w-As_3_d1 @atom:In_3_d2 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d2-C_2w-As_3_d1 @atom:Sn_3_d2 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d3-C_2w-As_3_d1 @atom:Sn_3_d3 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d2-C_2w-As_3_d1 @atom:Sb_3_d2 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d3-C_2w-As_3_d1 @atom:Sb_3_d3 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d4-C_2w-As_3_d1 @atom:Sb_3_d4 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d1-C_2w-As_3_d1 @atom:Te_3_d1 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d2-C_2w-As_3_d1 @atom:Te_3_d2 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d3-C_2w-As_3_d1 @atom:Te_3_d3 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d5-C_2w-As_3_d1 @atom:Te_3_d5 @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Na-C_2w-As_3_d1 @atom:Na @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Ca-C_2w-As_3_d1 @atom:Ca @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Fe-C_2w-As_3_d1 @atom:Fe @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Zn-C_2w-As_3_d1 @atom:Zn @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Hw-C_2w-As_3_d1 @atom:H* @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:C_3w-C_2w-As_3_d1 @atom:C_3* @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:C_1w-C_2w-As_3_d1 @atom:C_1* @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:N_3w-C_2w-As_3_d1 @atom:N_3* @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:N_1w-C_2w-As_3_d1 @atom:N_1* @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:O_3w-C_2w-As_3_d1 @atom:O_3* @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:O_1w-C_2w-As_3_d1 @atom:O_1* @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:Fw-C_2w-As_3_d1 @atom:F* @atom:C_2* @atom:As_3_d1 @atom:* @dihedral:B_3-C_2w-As_3_d2 @atom:B_3 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Cl-C_2w-As_3_d2 @atom:Cl @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Br-C_2w-As_3_d2 @atom:Br @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:I-C_2w-As_3_d2 @atom:I @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Al_3_d1-C_2w-As_3_d2 @atom:Al_3_d1 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Al_3_d2-C_2w-As_3_d2 @atom:Al_3_d2 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Si_3-C_2w-As_3_d2 @atom:Si_3 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:P_3_d2-C_2w-As_3_d2 @atom:P_3_d2 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:P_3_d3-C_2w-As_3_d2 @atom:P_3_d3 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:P_3_d4-C_2w-As_3_d2 @atom:P_3_d4 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:S_3-C_2w-As_3_d2 @atom:S_3 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Ga_3-C_2w-As_3_d2 @atom:Ga_3 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d1-C_2w-As_3_d2 @atom:Ge_3_d1 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d2-C_2w-As_3_d2 @atom:Ge_3_d2 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d3-C_2w-As_3_d2 @atom:Ge_3_d3 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:As_3_d1-C_2w-As_3_d2 @atom:As_3_d1 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:As_3_d2-C_2w-As_3_d2 @atom:As_3_d2 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:As_3_d3-C_2w-As_3_d2 @atom:As_3_d3 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:As_3_d4-C_2w-As_3_d2 @atom:As_3_d4 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d1-C_2w-As_3_d2 @atom:Se_3_d1 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d2-C_2w-As_3_d2 @atom:Se_3_d2 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d3-C_2w-As_3_d2 @atom:Se_3_d3 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d5-C_2w-As_3_d2 @atom:Se_3_d5 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:In_3_d1-C_2w-As_3_d2 @atom:In_3_d1 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:In_3_d2-C_2w-As_3_d2 @atom:In_3_d2 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d2-C_2w-As_3_d2 @atom:Sn_3_d2 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d3-C_2w-As_3_d2 @atom:Sn_3_d3 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d2-C_2w-As_3_d2 @atom:Sb_3_d2 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d3-C_2w-As_3_d2 @atom:Sb_3_d3 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d4-C_2w-As_3_d2 @atom:Sb_3_d4 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d1-C_2w-As_3_d2 @atom:Te_3_d1 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d2-C_2w-As_3_d2 @atom:Te_3_d2 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d3-C_2w-As_3_d2 @atom:Te_3_d3 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d5-C_2w-As_3_d2 @atom:Te_3_d5 @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Na-C_2w-As_3_d2 @atom:Na @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Ca-C_2w-As_3_d2 @atom:Ca @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Fe-C_2w-As_3_d2 @atom:Fe @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Zn-C_2w-As_3_d2 @atom:Zn @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Hw-C_2w-As_3_d2 @atom:H* @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:C_3w-C_2w-As_3_d2 @atom:C_3* @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:C_1w-C_2w-As_3_d2 @atom:C_1* @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:N_3w-C_2w-As_3_d2 @atom:N_3* @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:N_1w-C_2w-As_3_d2 @atom:N_1* @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:O_3w-C_2w-As_3_d2 @atom:O_3* @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:O_1w-C_2w-As_3_d2 @atom:O_1* @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:Fw-C_2w-As_3_d2 @atom:F* @atom:C_2* @atom:As_3_d2 @atom:* @dihedral:B_3-C_2w-As_3_d3 @atom:B_3 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Cl-C_2w-As_3_d3 @atom:Cl @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Br-C_2w-As_3_d3 @atom:Br @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:I-C_2w-As_3_d3 @atom:I @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Al_3_d1-C_2w-As_3_d3 @atom:Al_3_d1 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Al_3_d2-C_2w-As_3_d3 @atom:Al_3_d2 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Si_3-C_2w-As_3_d3 @atom:Si_3 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:P_3_d2-C_2w-As_3_d3 @atom:P_3_d2 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:P_3_d3-C_2w-As_3_d3 @atom:P_3_d3 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:P_3_d4-C_2w-As_3_d3 @atom:P_3_d4 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:S_3-C_2w-As_3_d3 @atom:S_3 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Ga_3-C_2w-As_3_d3 @atom:Ga_3 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d1-C_2w-As_3_d3 @atom:Ge_3_d1 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d2-C_2w-As_3_d3 @atom:Ge_3_d2 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d3-C_2w-As_3_d3 @atom:Ge_3_d3 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:As_3_d1-C_2w-As_3_d3 @atom:As_3_d1 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:As_3_d2-C_2w-As_3_d3 @atom:As_3_d2 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:As_3_d3-C_2w-As_3_d3 @atom:As_3_d3 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:As_3_d4-C_2w-As_3_d3 @atom:As_3_d4 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d1-C_2w-As_3_d3 @atom:Se_3_d1 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d2-C_2w-As_3_d3 @atom:Se_3_d2 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d3-C_2w-As_3_d3 @atom:Se_3_d3 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d5-C_2w-As_3_d3 @atom:Se_3_d5 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:In_3_d1-C_2w-As_3_d3 @atom:In_3_d1 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:In_3_d2-C_2w-As_3_d3 @atom:In_3_d2 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d2-C_2w-As_3_d3 @atom:Sn_3_d2 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d3-C_2w-As_3_d3 @atom:Sn_3_d3 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d2-C_2w-As_3_d3 @atom:Sb_3_d2 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d3-C_2w-As_3_d3 @atom:Sb_3_d3 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d4-C_2w-As_3_d3 @atom:Sb_3_d4 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d1-C_2w-As_3_d3 @atom:Te_3_d1 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d2-C_2w-As_3_d3 @atom:Te_3_d2 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d3-C_2w-As_3_d3 @atom:Te_3_d3 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d5-C_2w-As_3_d3 @atom:Te_3_d5 @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Na-C_2w-As_3_d3 @atom:Na @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Ca-C_2w-As_3_d3 @atom:Ca @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Fe-C_2w-As_3_d3 @atom:Fe @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Zn-C_2w-As_3_d3 @atom:Zn @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Hw-C_2w-As_3_d3 @atom:H* @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:C_3w-C_2w-As_3_d3 @atom:C_3* @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:C_1w-C_2w-As_3_d3 @atom:C_1* @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:N_3w-C_2w-As_3_d3 @atom:N_3* @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:N_1w-C_2w-As_3_d3 @atom:N_1* @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:O_3w-C_2w-As_3_d3 @atom:O_3* @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:O_1w-C_2w-As_3_d3 @atom:O_1* @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:Fw-C_2w-As_3_d3 @atom:F* @atom:C_2* @atom:As_3_d3 @atom:* @dihedral:B_3-C_2w-As_3_d4 @atom:B_3 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Cl-C_2w-As_3_d4 @atom:Cl @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Br-C_2w-As_3_d4 @atom:Br @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:I-C_2w-As_3_d4 @atom:I @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Al_3_d1-C_2w-As_3_d4 @atom:Al_3_d1 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Al_3_d2-C_2w-As_3_d4 @atom:Al_3_d2 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Si_3-C_2w-As_3_d4 @atom:Si_3 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:P_3_d2-C_2w-As_3_d4 @atom:P_3_d2 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:P_3_d3-C_2w-As_3_d4 @atom:P_3_d3 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:P_3_d4-C_2w-As_3_d4 @atom:P_3_d4 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:S_3-C_2w-As_3_d4 @atom:S_3 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Ga_3-C_2w-As_3_d4 @atom:Ga_3 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d1-C_2w-As_3_d4 @atom:Ge_3_d1 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d2-C_2w-As_3_d4 @atom:Ge_3_d2 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d3-C_2w-As_3_d4 @atom:Ge_3_d3 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:As_3_d1-C_2w-As_3_d4 @atom:As_3_d1 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:As_3_d2-C_2w-As_3_d4 @atom:As_3_d2 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:As_3_d3-C_2w-As_3_d4 @atom:As_3_d3 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:As_3_d4-C_2w-As_3_d4 @atom:As_3_d4 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d1-C_2w-As_3_d4 @atom:Se_3_d1 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d2-C_2w-As_3_d4 @atom:Se_3_d2 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d3-C_2w-As_3_d4 @atom:Se_3_d3 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d5-C_2w-As_3_d4 @atom:Se_3_d5 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:In_3_d1-C_2w-As_3_d4 @atom:In_3_d1 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:In_3_d2-C_2w-As_3_d4 @atom:In_3_d2 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d2-C_2w-As_3_d4 @atom:Sn_3_d2 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d3-C_2w-As_3_d4 @atom:Sn_3_d3 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d2-C_2w-As_3_d4 @atom:Sb_3_d2 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d3-C_2w-As_3_d4 @atom:Sb_3_d3 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d4-C_2w-As_3_d4 @atom:Sb_3_d4 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d1-C_2w-As_3_d4 @atom:Te_3_d1 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d2-C_2w-As_3_d4 @atom:Te_3_d2 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d3-C_2w-As_3_d4 @atom:Te_3_d3 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d5-C_2w-As_3_d4 @atom:Te_3_d5 @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Na-C_2w-As_3_d4 @atom:Na @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Ca-C_2w-As_3_d4 @atom:Ca @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Fe-C_2w-As_3_d4 @atom:Fe @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Zn-C_2w-As_3_d4 @atom:Zn @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Hw-C_2w-As_3_d4 @atom:H* @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:C_3w-C_2w-As_3_d4 @atom:C_3* @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:C_1w-C_2w-As_3_d4 @atom:C_1* @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:N_3w-C_2w-As_3_d4 @atom:N_3* @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:N_1w-C_2w-As_3_d4 @atom:N_1* @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:O_3w-C_2w-As_3_d4 @atom:O_3* @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:O_1w-C_2w-As_3_d4 @atom:O_1* @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:Fw-C_2w-As_3_d4 @atom:F* @atom:C_2* @atom:As_3_d4 @atom:* @dihedral:B_3-C_2w-Se_3_d1 @atom:B_3 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Cl-C_2w-Se_3_d1 @atom:Cl @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Br-C_2w-Se_3_d1 @atom:Br @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:I-C_2w-Se_3_d1 @atom:I @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d1-C_2w-Se_3_d1 @atom:Al_3_d1 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d2-C_2w-Se_3_d1 @atom:Al_3_d2 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Si_3-C_2w-Se_3_d1 @atom:Si_3 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:P_3_d2-C_2w-Se_3_d1 @atom:P_3_d2 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:P_3_d3-C_2w-Se_3_d1 @atom:P_3_d3 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:P_3_d4-C_2w-Se_3_d1 @atom:P_3_d4 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:S_3-C_2w-Se_3_d1 @atom:S_3 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Ga_3-C_2w-Se_3_d1 @atom:Ga_3 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d1-C_2w-Se_3_d1 @atom:Ge_3_d1 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d2-C_2w-Se_3_d1 @atom:Ge_3_d2 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d3-C_2w-Se_3_d1 @atom:Ge_3_d3 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d1-C_2w-Se_3_d1 @atom:As_3_d1 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d2-C_2w-Se_3_d1 @atom:As_3_d2 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d3-C_2w-Se_3_d1 @atom:As_3_d3 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d4-C_2w-Se_3_d1 @atom:As_3_d4 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d1-C_2w-Se_3_d1 @atom:Se_3_d1 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d2-C_2w-Se_3_d1 @atom:Se_3_d2 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d3-C_2w-Se_3_d1 @atom:Se_3_d3 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d5-C_2w-Se_3_d1 @atom:Se_3_d5 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:In_3_d1-C_2w-Se_3_d1 @atom:In_3_d1 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:In_3_d2-C_2w-Se_3_d1 @atom:In_3_d2 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d2-C_2w-Se_3_d1 @atom:Sn_3_d2 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d3-C_2w-Se_3_d1 @atom:Sn_3_d3 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d2-C_2w-Se_3_d1 @atom:Sb_3_d2 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d3-C_2w-Se_3_d1 @atom:Sb_3_d3 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d4-C_2w-Se_3_d1 @atom:Sb_3_d4 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d1-C_2w-Se_3_d1 @atom:Te_3_d1 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d2-C_2w-Se_3_d1 @atom:Te_3_d2 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d3-C_2w-Se_3_d1 @atom:Te_3_d3 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d5-C_2w-Se_3_d1 @atom:Te_3_d5 @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Na-C_2w-Se_3_d1 @atom:Na @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Ca-C_2w-Se_3_d1 @atom:Ca @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Fe-C_2w-Se_3_d1 @atom:Fe @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Zn-C_2w-Se_3_d1 @atom:Zn @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Hw-C_2w-Se_3_d1 @atom:H* @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:C_3w-C_2w-Se_3_d1 @atom:C_3* @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:C_1w-C_2w-Se_3_d1 @atom:C_1* @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:N_3w-C_2w-Se_3_d1 @atom:N_3* @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:N_1w-C_2w-Se_3_d1 @atom:N_1* @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:O_3w-C_2w-Se_3_d1 @atom:O_3* @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:O_1w-C_2w-Se_3_d1 @atom:O_1* @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:Fw-C_2w-Se_3_d1 @atom:F* @atom:C_2* @atom:Se_3_d1 @atom:* @dihedral:B_3-C_2w-Se_3_d2 @atom:B_3 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Cl-C_2w-Se_3_d2 @atom:Cl @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Br-C_2w-Se_3_d2 @atom:Br @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:I-C_2w-Se_3_d2 @atom:I @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d1-C_2w-Se_3_d2 @atom:Al_3_d1 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d2-C_2w-Se_3_d2 @atom:Al_3_d2 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Si_3-C_2w-Se_3_d2 @atom:Si_3 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:P_3_d2-C_2w-Se_3_d2 @atom:P_3_d2 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:P_3_d3-C_2w-Se_3_d2 @atom:P_3_d3 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:P_3_d4-C_2w-Se_3_d2 @atom:P_3_d4 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:S_3-C_2w-Se_3_d2 @atom:S_3 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Ga_3-C_2w-Se_3_d2 @atom:Ga_3 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d1-C_2w-Se_3_d2 @atom:Ge_3_d1 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d2-C_2w-Se_3_d2 @atom:Ge_3_d2 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d3-C_2w-Se_3_d2 @atom:Ge_3_d3 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d1-C_2w-Se_3_d2 @atom:As_3_d1 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d2-C_2w-Se_3_d2 @atom:As_3_d2 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d3-C_2w-Se_3_d2 @atom:As_3_d3 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d4-C_2w-Se_3_d2 @atom:As_3_d4 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d1-C_2w-Se_3_d2 @atom:Se_3_d1 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d2-C_2w-Se_3_d2 @atom:Se_3_d2 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d3-C_2w-Se_3_d2 @atom:Se_3_d3 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d5-C_2w-Se_3_d2 @atom:Se_3_d5 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:In_3_d1-C_2w-Se_3_d2 @atom:In_3_d1 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:In_3_d2-C_2w-Se_3_d2 @atom:In_3_d2 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d2-C_2w-Se_3_d2 @atom:Sn_3_d2 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d3-C_2w-Se_3_d2 @atom:Sn_3_d3 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d2-C_2w-Se_3_d2 @atom:Sb_3_d2 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d3-C_2w-Se_3_d2 @atom:Sb_3_d3 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d4-C_2w-Se_3_d2 @atom:Sb_3_d4 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d1-C_2w-Se_3_d2 @atom:Te_3_d1 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d2-C_2w-Se_3_d2 @atom:Te_3_d2 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d3-C_2w-Se_3_d2 @atom:Te_3_d3 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d5-C_2w-Se_3_d2 @atom:Te_3_d5 @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Na-C_2w-Se_3_d2 @atom:Na @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Ca-C_2w-Se_3_d2 @atom:Ca @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Fe-C_2w-Se_3_d2 @atom:Fe @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Zn-C_2w-Se_3_d2 @atom:Zn @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Hw-C_2w-Se_3_d2 @atom:H* @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:C_3w-C_2w-Se_3_d2 @atom:C_3* @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:C_1w-C_2w-Se_3_d2 @atom:C_1* @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:N_3w-C_2w-Se_3_d2 @atom:N_3* @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:N_1w-C_2w-Se_3_d2 @atom:N_1* @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:O_3w-C_2w-Se_3_d2 @atom:O_3* @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:O_1w-C_2w-Se_3_d2 @atom:O_1* @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:Fw-C_2w-Se_3_d2 @atom:F* @atom:C_2* @atom:Se_3_d2 @atom:* @dihedral:B_3-C_2w-Se_3_d3 @atom:B_3 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Cl-C_2w-Se_3_d3 @atom:Cl @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Br-C_2w-Se_3_d3 @atom:Br @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:I-C_2w-Se_3_d3 @atom:I @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d1-C_2w-Se_3_d3 @atom:Al_3_d1 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d2-C_2w-Se_3_d3 @atom:Al_3_d2 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Si_3-C_2w-Se_3_d3 @atom:Si_3 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:P_3_d2-C_2w-Se_3_d3 @atom:P_3_d2 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:P_3_d3-C_2w-Se_3_d3 @atom:P_3_d3 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:P_3_d4-C_2w-Se_3_d3 @atom:P_3_d4 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:S_3-C_2w-Se_3_d3 @atom:S_3 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Ga_3-C_2w-Se_3_d3 @atom:Ga_3 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d1-C_2w-Se_3_d3 @atom:Ge_3_d1 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d2-C_2w-Se_3_d3 @atom:Ge_3_d2 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d3-C_2w-Se_3_d3 @atom:Ge_3_d3 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d1-C_2w-Se_3_d3 @atom:As_3_d1 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d2-C_2w-Se_3_d3 @atom:As_3_d2 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d3-C_2w-Se_3_d3 @atom:As_3_d3 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d4-C_2w-Se_3_d3 @atom:As_3_d4 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d1-C_2w-Se_3_d3 @atom:Se_3_d1 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d2-C_2w-Se_3_d3 @atom:Se_3_d2 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d3-C_2w-Se_3_d3 @atom:Se_3_d3 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d5-C_2w-Se_3_d3 @atom:Se_3_d5 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:In_3_d1-C_2w-Se_3_d3 @atom:In_3_d1 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:In_3_d2-C_2w-Se_3_d3 @atom:In_3_d2 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d2-C_2w-Se_3_d3 @atom:Sn_3_d2 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d3-C_2w-Se_3_d3 @atom:Sn_3_d3 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d2-C_2w-Se_3_d3 @atom:Sb_3_d2 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d3-C_2w-Se_3_d3 @atom:Sb_3_d3 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d4-C_2w-Se_3_d3 @atom:Sb_3_d4 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d1-C_2w-Se_3_d3 @atom:Te_3_d1 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d2-C_2w-Se_3_d3 @atom:Te_3_d2 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d3-C_2w-Se_3_d3 @atom:Te_3_d3 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d5-C_2w-Se_3_d3 @atom:Te_3_d5 @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Na-C_2w-Se_3_d3 @atom:Na @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Ca-C_2w-Se_3_d3 @atom:Ca @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Fe-C_2w-Se_3_d3 @atom:Fe @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Zn-C_2w-Se_3_d3 @atom:Zn @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Hw-C_2w-Se_3_d3 @atom:H* @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:C_3w-C_2w-Se_3_d3 @atom:C_3* @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:C_1w-C_2w-Se_3_d3 @atom:C_1* @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:N_3w-C_2w-Se_3_d3 @atom:N_3* @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:N_1w-C_2w-Se_3_d3 @atom:N_1* @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:O_3w-C_2w-Se_3_d3 @atom:O_3* @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:O_1w-C_2w-Se_3_d3 @atom:O_1* @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:Fw-C_2w-Se_3_d3 @atom:F* @atom:C_2* @atom:Se_3_d3 @atom:* @dihedral:B_3-C_2w-Se_3_d5 @atom:B_3 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Cl-C_2w-Se_3_d5 @atom:Cl @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Br-C_2w-Se_3_d5 @atom:Br @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:I-C_2w-Se_3_d5 @atom:I @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d1-C_2w-Se_3_d5 @atom:Al_3_d1 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d2-C_2w-Se_3_d5 @atom:Al_3_d2 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Si_3-C_2w-Se_3_d5 @atom:Si_3 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:P_3_d2-C_2w-Se_3_d5 @atom:P_3_d2 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:P_3_d3-C_2w-Se_3_d5 @atom:P_3_d3 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:P_3_d4-C_2w-Se_3_d5 @atom:P_3_d4 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:S_3-C_2w-Se_3_d5 @atom:S_3 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Ga_3-C_2w-Se_3_d5 @atom:Ga_3 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d1-C_2w-Se_3_d5 @atom:Ge_3_d1 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d2-C_2w-Se_3_d5 @atom:Ge_3_d2 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d3-C_2w-Se_3_d5 @atom:Ge_3_d3 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d1-C_2w-Se_3_d5 @atom:As_3_d1 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d2-C_2w-Se_3_d5 @atom:As_3_d2 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d3-C_2w-Se_3_d5 @atom:As_3_d3 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d4-C_2w-Se_3_d5 @atom:As_3_d4 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d1-C_2w-Se_3_d5 @atom:Se_3_d1 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d2-C_2w-Se_3_d5 @atom:Se_3_d2 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d3-C_2w-Se_3_d5 @atom:Se_3_d3 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d5-C_2w-Se_3_d5 @atom:Se_3_d5 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:In_3_d1-C_2w-Se_3_d5 @atom:In_3_d1 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:In_3_d2-C_2w-Se_3_d5 @atom:In_3_d2 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d2-C_2w-Se_3_d5 @atom:Sn_3_d2 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d3-C_2w-Se_3_d5 @atom:Sn_3_d3 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d2-C_2w-Se_3_d5 @atom:Sb_3_d2 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d3-C_2w-Se_3_d5 @atom:Sb_3_d3 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d4-C_2w-Se_3_d5 @atom:Sb_3_d4 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d1-C_2w-Se_3_d5 @atom:Te_3_d1 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d2-C_2w-Se_3_d5 @atom:Te_3_d2 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d3-C_2w-Se_3_d5 @atom:Te_3_d3 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d5-C_2w-Se_3_d5 @atom:Te_3_d5 @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Na-C_2w-Se_3_d5 @atom:Na @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Ca-C_2w-Se_3_d5 @atom:Ca @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Fe-C_2w-Se_3_d5 @atom:Fe @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Zn-C_2w-Se_3_d5 @atom:Zn @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Hw-C_2w-Se_3_d5 @atom:H* @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:C_3w-C_2w-Se_3_d5 @atom:C_3* @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:C_1w-C_2w-Se_3_d5 @atom:C_1* @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:N_3w-C_2w-Se_3_d5 @atom:N_3* @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:N_1w-C_2w-Se_3_d5 @atom:N_1* @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:O_3w-C_2w-Se_3_d5 @atom:O_3* @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:O_1w-C_2w-Se_3_d5 @atom:O_1* @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:Fw-C_2w-Se_3_d5 @atom:F* @atom:C_2* @atom:Se_3_d5 @atom:* @dihedral:B_3-C_2w-In_3_d1 @atom:B_3 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Cl-C_2w-In_3_d1 @atom:Cl @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Br-C_2w-In_3_d1 @atom:Br @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:I-C_2w-In_3_d1 @atom:I @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Al_3_d1-C_2w-In_3_d1 @atom:Al_3_d1 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Al_3_d2-C_2w-In_3_d1 @atom:Al_3_d2 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Si_3-C_2w-In_3_d1 @atom:Si_3 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:P_3_d2-C_2w-In_3_d1 @atom:P_3_d2 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:P_3_d3-C_2w-In_3_d1 @atom:P_3_d3 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:P_3_d4-C_2w-In_3_d1 @atom:P_3_d4 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:S_3-C_2w-In_3_d1 @atom:S_3 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Ga_3-C_2w-In_3_d1 @atom:Ga_3 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d1-C_2w-In_3_d1 @atom:Ge_3_d1 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d2-C_2w-In_3_d1 @atom:Ge_3_d2 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d3-C_2w-In_3_d1 @atom:Ge_3_d3 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:As_3_d1-C_2w-In_3_d1 @atom:As_3_d1 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:As_3_d2-C_2w-In_3_d1 @atom:As_3_d2 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:As_3_d3-C_2w-In_3_d1 @atom:As_3_d3 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:As_3_d4-C_2w-In_3_d1 @atom:As_3_d4 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d1-C_2w-In_3_d1 @atom:Se_3_d1 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d2-C_2w-In_3_d1 @atom:Se_3_d2 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d3-C_2w-In_3_d1 @atom:Se_3_d3 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d5-C_2w-In_3_d1 @atom:Se_3_d5 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:In_3_d1-C_2w-In_3_d1 @atom:In_3_d1 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:In_3_d2-C_2w-In_3_d1 @atom:In_3_d2 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d2-C_2w-In_3_d1 @atom:Sn_3_d2 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d3-C_2w-In_3_d1 @atom:Sn_3_d3 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d2-C_2w-In_3_d1 @atom:Sb_3_d2 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d3-C_2w-In_3_d1 @atom:Sb_3_d3 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d4-C_2w-In_3_d1 @atom:Sb_3_d4 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d1-C_2w-In_3_d1 @atom:Te_3_d1 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d2-C_2w-In_3_d1 @atom:Te_3_d2 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d3-C_2w-In_3_d1 @atom:Te_3_d3 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d5-C_2w-In_3_d1 @atom:Te_3_d5 @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Na-C_2w-In_3_d1 @atom:Na @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Ca-C_2w-In_3_d1 @atom:Ca @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Fe-C_2w-In_3_d1 @atom:Fe @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Zn-C_2w-In_3_d1 @atom:Zn @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Hw-C_2w-In_3_d1 @atom:H* @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:C_3w-C_2w-In_3_d1 @atom:C_3* @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:C_1w-C_2w-In_3_d1 @atom:C_1* @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:N_3w-C_2w-In_3_d1 @atom:N_3* @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:N_1w-C_2w-In_3_d1 @atom:N_1* @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:O_3w-C_2w-In_3_d1 @atom:O_3* @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:O_1w-C_2w-In_3_d1 @atom:O_1* @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:Fw-C_2w-In_3_d1 @atom:F* @atom:C_2* @atom:In_3_d1 @atom:* @dihedral:B_3-C_2w-In_3_d2 @atom:B_3 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Cl-C_2w-In_3_d2 @atom:Cl @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Br-C_2w-In_3_d2 @atom:Br @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:I-C_2w-In_3_d2 @atom:I @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Al_3_d1-C_2w-In_3_d2 @atom:Al_3_d1 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Al_3_d2-C_2w-In_3_d2 @atom:Al_3_d2 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Si_3-C_2w-In_3_d2 @atom:Si_3 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:P_3_d2-C_2w-In_3_d2 @atom:P_3_d2 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:P_3_d3-C_2w-In_3_d2 @atom:P_3_d3 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:P_3_d4-C_2w-In_3_d2 @atom:P_3_d4 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:S_3-C_2w-In_3_d2 @atom:S_3 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Ga_3-C_2w-In_3_d2 @atom:Ga_3 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d1-C_2w-In_3_d2 @atom:Ge_3_d1 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d2-C_2w-In_3_d2 @atom:Ge_3_d2 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d3-C_2w-In_3_d2 @atom:Ge_3_d3 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:As_3_d1-C_2w-In_3_d2 @atom:As_3_d1 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:As_3_d2-C_2w-In_3_d2 @atom:As_3_d2 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:As_3_d3-C_2w-In_3_d2 @atom:As_3_d3 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:As_3_d4-C_2w-In_3_d2 @atom:As_3_d4 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d1-C_2w-In_3_d2 @atom:Se_3_d1 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d2-C_2w-In_3_d2 @atom:Se_3_d2 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d3-C_2w-In_3_d2 @atom:Se_3_d3 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d5-C_2w-In_3_d2 @atom:Se_3_d5 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:In_3_d1-C_2w-In_3_d2 @atom:In_3_d1 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:In_3_d2-C_2w-In_3_d2 @atom:In_3_d2 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d2-C_2w-In_3_d2 @atom:Sn_3_d2 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d3-C_2w-In_3_d2 @atom:Sn_3_d3 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d2-C_2w-In_3_d2 @atom:Sb_3_d2 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d3-C_2w-In_3_d2 @atom:Sb_3_d3 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d4-C_2w-In_3_d2 @atom:Sb_3_d4 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d1-C_2w-In_3_d2 @atom:Te_3_d1 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d2-C_2w-In_3_d2 @atom:Te_3_d2 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d3-C_2w-In_3_d2 @atom:Te_3_d3 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d5-C_2w-In_3_d2 @atom:Te_3_d5 @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Na-C_2w-In_3_d2 @atom:Na @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Ca-C_2w-In_3_d2 @atom:Ca @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Fe-C_2w-In_3_d2 @atom:Fe @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Zn-C_2w-In_3_d2 @atom:Zn @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Hw-C_2w-In_3_d2 @atom:H* @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:C_3w-C_2w-In_3_d2 @atom:C_3* @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:C_1w-C_2w-In_3_d2 @atom:C_1* @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:N_3w-C_2w-In_3_d2 @atom:N_3* @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:N_1w-C_2w-In_3_d2 @atom:N_1* @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:O_3w-C_2w-In_3_d2 @atom:O_3* @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:O_1w-C_2w-In_3_d2 @atom:O_1* @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:Fw-C_2w-In_3_d2 @atom:F* @atom:C_2* @atom:In_3_d2 @atom:* @dihedral:B_3-C_2w-Sn_3_d2 @atom:B_3 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Cl-C_2w-Sn_3_d2 @atom:Cl @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Br-C_2w-Sn_3_d2 @atom:Br @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:I-C_2w-Sn_3_d2 @atom:I @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d1-C_2w-Sn_3_d2 @atom:Al_3_d1 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d2-C_2w-Sn_3_d2 @atom:Al_3_d2 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Si_3-C_2w-Sn_3_d2 @atom:Si_3 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d2-C_2w-Sn_3_d2 @atom:P_3_d2 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d3-C_2w-Sn_3_d2 @atom:P_3_d3 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d4-C_2w-Sn_3_d2 @atom:P_3_d4 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:S_3-C_2w-Sn_3_d2 @atom:S_3 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Ga_3-C_2w-Sn_3_d2 @atom:Ga_3 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d1-C_2w-Sn_3_d2 @atom:Ge_3_d1 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d2-C_2w-Sn_3_d2 @atom:Ge_3_d2 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d3-C_2w-Sn_3_d2 @atom:Ge_3_d3 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d1-C_2w-Sn_3_d2 @atom:As_3_d1 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d2-C_2w-Sn_3_d2 @atom:As_3_d2 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d3-C_2w-Sn_3_d2 @atom:As_3_d3 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d4-C_2w-Sn_3_d2 @atom:As_3_d4 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d1-C_2w-Sn_3_d2 @atom:Se_3_d1 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d2-C_2w-Sn_3_d2 @atom:Se_3_d2 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d3-C_2w-Sn_3_d2 @atom:Se_3_d3 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d5-C_2w-Sn_3_d2 @atom:Se_3_d5 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d1-C_2w-Sn_3_d2 @atom:In_3_d1 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d2-C_2w-Sn_3_d2 @atom:In_3_d2 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d2-C_2w-Sn_3_d2 @atom:Sn_3_d2 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d3-C_2w-Sn_3_d2 @atom:Sn_3_d3 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d2-C_2w-Sn_3_d2 @atom:Sb_3_d2 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d3-C_2w-Sn_3_d2 @atom:Sb_3_d3 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d4-C_2w-Sn_3_d2 @atom:Sb_3_d4 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d1-C_2w-Sn_3_d2 @atom:Te_3_d1 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d2-C_2w-Sn_3_d2 @atom:Te_3_d2 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d3-C_2w-Sn_3_d2 @atom:Te_3_d3 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d5-C_2w-Sn_3_d2 @atom:Te_3_d5 @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Na-C_2w-Sn_3_d2 @atom:Na @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Ca-C_2w-Sn_3_d2 @atom:Ca @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Fe-C_2w-Sn_3_d2 @atom:Fe @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Zn-C_2w-Sn_3_d2 @atom:Zn @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Hw-C_2w-Sn_3_d2 @atom:H* @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:C_3w-C_2w-Sn_3_d2 @atom:C_3* @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:C_1w-C_2w-Sn_3_d2 @atom:C_1* @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:N_3w-C_2w-Sn_3_d2 @atom:N_3* @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:N_1w-C_2w-Sn_3_d2 @atom:N_1* @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:O_3w-C_2w-Sn_3_d2 @atom:O_3* @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:O_1w-C_2w-Sn_3_d2 @atom:O_1* @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:Fw-C_2w-Sn_3_d2 @atom:F* @atom:C_2* @atom:Sn_3_d2 @atom:* @dihedral:B_3-C_2w-Sn_3_d3 @atom:B_3 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Cl-C_2w-Sn_3_d3 @atom:Cl @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Br-C_2w-Sn_3_d3 @atom:Br @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:I-C_2w-Sn_3_d3 @atom:I @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d1-C_2w-Sn_3_d3 @atom:Al_3_d1 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d2-C_2w-Sn_3_d3 @atom:Al_3_d2 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Si_3-C_2w-Sn_3_d3 @atom:Si_3 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d2-C_2w-Sn_3_d3 @atom:P_3_d2 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d3-C_2w-Sn_3_d3 @atom:P_3_d3 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d4-C_2w-Sn_3_d3 @atom:P_3_d4 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:S_3-C_2w-Sn_3_d3 @atom:S_3 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Ga_3-C_2w-Sn_3_d3 @atom:Ga_3 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d1-C_2w-Sn_3_d3 @atom:Ge_3_d1 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d2-C_2w-Sn_3_d3 @atom:Ge_3_d2 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d3-C_2w-Sn_3_d3 @atom:Ge_3_d3 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d1-C_2w-Sn_3_d3 @atom:As_3_d1 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d2-C_2w-Sn_3_d3 @atom:As_3_d2 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d3-C_2w-Sn_3_d3 @atom:As_3_d3 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d4-C_2w-Sn_3_d3 @atom:As_3_d4 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d1-C_2w-Sn_3_d3 @atom:Se_3_d1 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d2-C_2w-Sn_3_d3 @atom:Se_3_d2 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d3-C_2w-Sn_3_d3 @atom:Se_3_d3 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d5-C_2w-Sn_3_d3 @atom:Se_3_d5 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d1-C_2w-Sn_3_d3 @atom:In_3_d1 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d2-C_2w-Sn_3_d3 @atom:In_3_d2 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d2-C_2w-Sn_3_d3 @atom:Sn_3_d2 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d3-C_2w-Sn_3_d3 @atom:Sn_3_d3 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d2-C_2w-Sn_3_d3 @atom:Sb_3_d2 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d3-C_2w-Sn_3_d3 @atom:Sb_3_d3 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d4-C_2w-Sn_3_d3 @atom:Sb_3_d4 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d1-C_2w-Sn_3_d3 @atom:Te_3_d1 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d2-C_2w-Sn_3_d3 @atom:Te_3_d2 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d3-C_2w-Sn_3_d3 @atom:Te_3_d3 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d5-C_2w-Sn_3_d3 @atom:Te_3_d5 @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Na-C_2w-Sn_3_d3 @atom:Na @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Ca-C_2w-Sn_3_d3 @atom:Ca @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Fe-C_2w-Sn_3_d3 @atom:Fe @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Zn-C_2w-Sn_3_d3 @atom:Zn @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Hw-C_2w-Sn_3_d3 @atom:H* @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:C_3w-C_2w-Sn_3_d3 @atom:C_3* @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:C_1w-C_2w-Sn_3_d3 @atom:C_1* @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:N_3w-C_2w-Sn_3_d3 @atom:N_3* @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:N_1w-C_2w-Sn_3_d3 @atom:N_1* @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:O_3w-C_2w-Sn_3_d3 @atom:O_3* @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:O_1w-C_2w-Sn_3_d3 @atom:O_1* @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:Fw-C_2w-Sn_3_d3 @atom:F* @atom:C_2* @atom:Sn_3_d3 @atom:* @dihedral:B_3-C_2w-Sb_3_d2 @atom:B_3 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Cl-C_2w-Sb_3_d2 @atom:Cl @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Br-C_2w-Sb_3_d2 @atom:Br @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:I-C_2w-Sb_3_d2 @atom:I @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d1-C_2w-Sb_3_d2 @atom:Al_3_d1 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d2-C_2w-Sb_3_d2 @atom:Al_3_d2 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Si_3-C_2w-Sb_3_d2 @atom:Si_3 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d2-C_2w-Sb_3_d2 @atom:P_3_d2 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d3-C_2w-Sb_3_d2 @atom:P_3_d3 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d4-C_2w-Sb_3_d2 @atom:P_3_d4 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:S_3-C_2w-Sb_3_d2 @atom:S_3 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Ga_3-C_2w-Sb_3_d2 @atom:Ga_3 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d1-C_2w-Sb_3_d2 @atom:Ge_3_d1 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d2-C_2w-Sb_3_d2 @atom:Ge_3_d2 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d3-C_2w-Sb_3_d2 @atom:Ge_3_d3 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d1-C_2w-Sb_3_d2 @atom:As_3_d1 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d2-C_2w-Sb_3_d2 @atom:As_3_d2 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d3-C_2w-Sb_3_d2 @atom:As_3_d3 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d4-C_2w-Sb_3_d2 @atom:As_3_d4 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d1-C_2w-Sb_3_d2 @atom:Se_3_d1 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d2-C_2w-Sb_3_d2 @atom:Se_3_d2 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d3-C_2w-Sb_3_d2 @atom:Se_3_d3 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d5-C_2w-Sb_3_d2 @atom:Se_3_d5 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d1-C_2w-Sb_3_d2 @atom:In_3_d1 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d2-C_2w-Sb_3_d2 @atom:In_3_d2 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d2-C_2w-Sb_3_d2 @atom:Sn_3_d2 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d3-C_2w-Sb_3_d2 @atom:Sn_3_d3 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d2-C_2w-Sb_3_d2 @atom:Sb_3_d2 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d3-C_2w-Sb_3_d2 @atom:Sb_3_d3 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d4-C_2w-Sb_3_d2 @atom:Sb_3_d4 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d1-C_2w-Sb_3_d2 @atom:Te_3_d1 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d2-C_2w-Sb_3_d2 @atom:Te_3_d2 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d3-C_2w-Sb_3_d2 @atom:Te_3_d3 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d5-C_2w-Sb_3_d2 @atom:Te_3_d5 @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Na-C_2w-Sb_3_d2 @atom:Na @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Ca-C_2w-Sb_3_d2 @atom:Ca @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Fe-C_2w-Sb_3_d2 @atom:Fe @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Zn-C_2w-Sb_3_d2 @atom:Zn @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Hw-C_2w-Sb_3_d2 @atom:H* @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:C_3w-C_2w-Sb_3_d2 @atom:C_3* @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:C_1w-C_2w-Sb_3_d2 @atom:C_1* @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:N_3w-C_2w-Sb_3_d2 @atom:N_3* @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:N_1w-C_2w-Sb_3_d2 @atom:N_1* @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:O_3w-C_2w-Sb_3_d2 @atom:O_3* @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:O_1w-C_2w-Sb_3_d2 @atom:O_1* @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:Fw-C_2w-Sb_3_d2 @atom:F* @atom:C_2* @atom:Sb_3_d2 @atom:* @dihedral:B_3-C_2w-Sb_3_d3 @atom:B_3 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Cl-C_2w-Sb_3_d3 @atom:Cl @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Br-C_2w-Sb_3_d3 @atom:Br @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:I-C_2w-Sb_3_d3 @atom:I @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d1-C_2w-Sb_3_d3 @atom:Al_3_d1 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d2-C_2w-Sb_3_d3 @atom:Al_3_d2 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Si_3-C_2w-Sb_3_d3 @atom:Si_3 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d2-C_2w-Sb_3_d3 @atom:P_3_d2 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d3-C_2w-Sb_3_d3 @atom:P_3_d3 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d4-C_2w-Sb_3_d3 @atom:P_3_d4 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:S_3-C_2w-Sb_3_d3 @atom:S_3 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Ga_3-C_2w-Sb_3_d3 @atom:Ga_3 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d1-C_2w-Sb_3_d3 @atom:Ge_3_d1 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d2-C_2w-Sb_3_d3 @atom:Ge_3_d2 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d3-C_2w-Sb_3_d3 @atom:Ge_3_d3 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d1-C_2w-Sb_3_d3 @atom:As_3_d1 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d2-C_2w-Sb_3_d3 @atom:As_3_d2 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d3-C_2w-Sb_3_d3 @atom:As_3_d3 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d4-C_2w-Sb_3_d3 @atom:As_3_d4 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d1-C_2w-Sb_3_d3 @atom:Se_3_d1 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d2-C_2w-Sb_3_d3 @atom:Se_3_d2 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d3-C_2w-Sb_3_d3 @atom:Se_3_d3 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d5-C_2w-Sb_3_d3 @atom:Se_3_d5 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d1-C_2w-Sb_3_d3 @atom:In_3_d1 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d2-C_2w-Sb_3_d3 @atom:In_3_d2 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d2-C_2w-Sb_3_d3 @atom:Sn_3_d2 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d3-C_2w-Sb_3_d3 @atom:Sn_3_d3 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d2-C_2w-Sb_3_d3 @atom:Sb_3_d2 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d3-C_2w-Sb_3_d3 @atom:Sb_3_d3 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d4-C_2w-Sb_3_d3 @atom:Sb_3_d4 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d1-C_2w-Sb_3_d3 @atom:Te_3_d1 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d2-C_2w-Sb_3_d3 @atom:Te_3_d2 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d3-C_2w-Sb_3_d3 @atom:Te_3_d3 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d5-C_2w-Sb_3_d3 @atom:Te_3_d5 @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Na-C_2w-Sb_3_d3 @atom:Na @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Ca-C_2w-Sb_3_d3 @atom:Ca @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Fe-C_2w-Sb_3_d3 @atom:Fe @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Zn-C_2w-Sb_3_d3 @atom:Zn @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Hw-C_2w-Sb_3_d3 @atom:H* @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:C_3w-C_2w-Sb_3_d3 @atom:C_3* @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:C_1w-C_2w-Sb_3_d3 @atom:C_1* @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:N_3w-C_2w-Sb_3_d3 @atom:N_3* @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:N_1w-C_2w-Sb_3_d3 @atom:N_1* @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:O_3w-C_2w-Sb_3_d3 @atom:O_3* @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:O_1w-C_2w-Sb_3_d3 @atom:O_1* @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:Fw-C_2w-Sb_3_d3 @atom:F* @atom:C_2* @atom:Sb_3_d3 @atom:* @dihedral:B_3-C_2w-Sb_3_d4 @atom:B_3 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Cl-C_2w-Sb_3_d4 @atom:Cl @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Br-C_2w-Sb_3_d4 @atom:Br @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:I-C_2w-Sb_3_d4 @atom:I @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d1-C_2w-Sb_3_d4 @atom:Al_3_d1 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d2-C_2w-Sb_3_d4 @atom:Al_3_d2 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Si_3-C_2w-Sb_3_d4 @atom:Si_3 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d2-C_2w-Sb_3_d4 @atom:P_3_d2 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d3-C_2w-Sb_3_d4 @atom:P_3_d3 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d4-C_2w-Sb_3_d4 @atom:P_3_d4 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:S_3-C_2w-Sb_3_d4 @atom:S_3 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Ga_3-C_2w-Sb_3_d4 @atom:Ga_3 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d1-C_2w-Sb_3_d4 @atom:Ge_3_d1 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d2-C_2w-Sb_3_d4 @atom:Ge_3_d2 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d3-C_2w-Sb_3_d4 @atom:Ge_3_d3 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d1-C_2w-Sb_3_d4 @atom:As_3_d1 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d2-C_2w-Sb_3_d4 @atom:As_3_d2 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d3-C_2w-Sb_3_d4 @atom:As_3_d3 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d4-C_2w-Sb_3_d4 @atom:As_3_d4 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d1-C_2w-Sb_3_d4 @atom:Se_3_d1 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d2-C_2w-Sb_3_d4 @atom:Se_3_d2 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d3-C_2w-Sb_3_d4 @atom:Se_3_d3 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d5-C_2w-Sb_3_d4 @atom:Se_3_d5 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d1-C_2w-Sb_3_d4 @atom:In_3_d1 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d2-C_2w-Sb_3_d4 @atom:In_3_d2 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d2-C_2w-Sb_3_d4 @atom:Sn_3_d2 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d3-C_2w-Sb_3_d4 @atom:Sn_3_d3 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d2-C_2w-Sb_3_d4 @atom:Sb_3_d2 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d3-C_2w-Sb_3_d4 @atom:Sb_3_d3 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d4-C_2w-Sb_3_d4 @atom:Sb_3_d4 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d1-C_2w-Sb_3_d4 @atom:Te_3_d1 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d2-C_2w-Sb_3_d4 @atom:Te_3_d2 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d3-C_2w-Sb_3_d4 @atom:Te_3_d3 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d5-C_2w-Sb_3_d4 @atom:Te_3_d5 @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Na-C_2w-Sb_3_d4 @atom:Na @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Ca-C_2w-Sb_3_d4 @atom:Ca @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Fe-C_2w-Sb_3_d4 @atom:Fe @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Zn-C_2w-Sb_3_d4 @atom:Zn @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Hw-C_2w-Sb_3_d4 @atom:H* @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:C_3w-C_2w-Sb_3_d4 @atom:C_3* @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:C_1w-C_2w-Sb_3_d4 @atom:C_1* @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:N_3w-C_2w-Sb_3_d4 @atom:N_3* @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:N_1w-C_2w-Sb_3_d4 @atom:N_1* @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:O_3w-C_2w-Sb_3_d4 @atom:O_3* @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:O_1w-C_2w-Sb_3_d4 @atom:O_1* @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:Fw-C_2w-Sb_3_d4 @atom:F* @atom:C_2* @atom:Sb_3_d4 @atom:* @dihedral:B_3-C_2w-Te_3_d1 @atom:B_3 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Cl-C_2w-Te_3_d1 @atom:Cl @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Br-C_2w-Te_3_d1 @atom:Br @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:I-C_2w-Te_3_d1 @atom:I @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d1-C_2w-Te_3_d1 @atom:Al_3_d1 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d2-C_2w-Te_3_d1 @atom:Al_3_d2 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Si_3-C_2w-Te_3_d1 @atom:Si_3 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:P_3_d2-C_2w-Te_3_d1 @atom:P_3_d2 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:P_3_d3-C_2w-Te_3_d1 @atom:P_3_d3 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:P_3_d4-C_2w-Te_3_d1 @atom:P_3_d4 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:S_3-C_2w-Te_3_d1 @atom:S_3 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Ga_3-C_2w-Te_3_d1 @atom:Ga_3 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d1-C_2w-Te_3_d1 @atom:Ge_3_d1 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d2-C_2w-Te_3_d1 @atom:Ge_3_d2 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d3-C_2w-Te_3_d1 @atom:Ge_3_d3 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d1-C_2w-Te_3_d1 @atom:As_3_d1 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d2-C_2w-Te_3_d1 @atom:As_3_d2 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d3-C_2w-Te_3_d1 @atom:As_3_d3 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d4-C_2w-Te_3_d1 @atom:As_3_d4 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d1-C_2w-Te_3_d1 @atom:Se_3_d1 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d2-C_2w-Te_3_d1 @atom:Se_3_d2 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d3-C_2w-Te_3_d1 @atom:Se_3_d3 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d5-C_2w-Te_3_d1 @atom:Se_3_d5 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:In_3_d1-C_2w-Te_3_d1 @atom:In_3_d1 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:In_3_d2-C_2w-Te_3_d1 @atom:In_3_d2 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d2-C_2w-Te_3_d1 @atom:Sn_3_d2 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d3-C_2w-Te_3_d1 @atom:Sn_3_d3 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d2-C_2w-Te_3_d1 @atom:Sb_3_d2 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d3-C_2w-Te_3_d1 @atom:Sb_3_d3 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d4-C_2w-Te_3_d1 @atom:Sb_3_d4 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d1-C_2w-Te_3_d1 @atom:Te_3_d1 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d2-C_2w-Te_3_d1 @atom:Te_3_d2 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d3-C_2w-Te_3_d1 @atom:Te_3_d3 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d5-C_2w-Te_3_d1 @atom:Te_3_d5 @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Na-C_2w-Te_3_d1 @atom:Na @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Ca-C_2w-Te_3_d1 @atom:Ca @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Fe-C_2w-Te_3_d1 @atom:Fe @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Zn-C_2w-Te_3_d1 @atom:Zn @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Hw-C_2w-Te_3_d1 @atom:H* @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:C_3w-C_2w-Te_3_d1 @atom:C_3* @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:C_1w-C_2w-Te_3_d1 @atom:C_1* @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:N_3w-C_2w-Te_3_d1 @atom:N_3* @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:N_1w-C_2w-Te_3_d1 @atom:N_1* @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:O_3w-C_2w-Te_3_d1 @atom:O_3* @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:O_1w-C_2w-Te_3_d1 @atom:O_1* @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:Fw-C_2w-Te_3_d1 @atom:F* @atom:C_2* @atom:Te_3_d1 @atom:* @dihedral:B_3-C_2w-Te_3_d2 @atom:B_3 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Cl-C_2w-Te_3_d2 @atom:Cl @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Br-C_2w-Te_3_d2 @atom:Br @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:I-C_2w-Te_3_d2 @atom:I @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d1-C_2w-Te_3_d2 @atom:Al_3_d1 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d2-C_2w-Te_3_d2 @atom:Al_3_d2 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Si_3-C_2w-Te_3_d2 @atom:Si_3 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:P_3_d2-C_2w-Te_3_d2 @atom:P_3_d2 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:P_3_d3-C_2w-Te_3_d2 @atom:P_3_d3 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:P_3_d4-C_2w-Te_3_d2 @atom:P_3_d4 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:S_3-C_2w-Te_3_d2 @atom:S_3 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Ga_3-C_2w-Te_3_d2 @atom:Ga_3 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d1-C_2w-Te_3_d2 @atom:Ge_3_d1 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d2-C_2w-Te_3_d2 @atom:Ge_3_d2 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d3-C_2w-Te_3_d2 @atom:Ge_3_d3 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d1-C_2w-Te_3_d2 @atom:As_3_d1 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d2-C_2w-Te_3_d2 @atom:As_3_d2 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d3-C_2w-Te_3_d2 @atom:As_3_d3 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d4-C_2w-Te_3_d2 @atom:As_3_d4 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d1-C_2w-Te_3_d2 @atom:Se_3_d1 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d2-C_2w-Te_3_d2 @atom:Se_3_d2 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d3-C_2w-Te_3_d2 @atom:Se_3_d3 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d5-C_2w-Te_3_d2 @atom:Se_3_d5 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:In_3_d1-C_2w-Te_3_d2 @atom:In_3_d1 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:In_3_d2-C_2w-Te_3_d2 @atom:In_3_d2 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d2-C_2w-Te_3_d2 @atom:Sn_3_d2 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d3-C_2w-Te_3_d2 @atom:Sn_3_d3 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d2-C_2w-Te_3_d2 @atom:Sb_3_d2 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d3-C_2w-Te_3_d2 @atom:Sb_3_d3 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d4-C_2w-Te_3_d2 @atom:Sb_3_d4 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d1-C_2w-Te_3_d2 @atom:Te_3_d1 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d2-C_2w-Te_3_d2 @atom:Te_3_d2 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d3-C_2w-Te_3_d2 @atom:Te_3_d3 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d5-C_2w-Te_3_d2 @atom:Te_3_d5 @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Na-C_2w-Te_3_d2 @atom:Na @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Ca-C_2w-Te_3_d2 @atom:Ca @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Fe-C_2w-Te_3_d2 @atom:Fe @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Zn-C_2w-Te_3_d2 @atom:Zn @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Hw-C_2w-Te_3_d2 @atom:H* @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:C_3w-C_2w-Te_3_d2 @atom:C_3* @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:C_1w-C_2w-Te_3_d2 @atom:C_1* @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:N_3w-C_2w-Te_3_d2 @atom:N_3* @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:N_1w-C_2w-Te_3_d2 @atom:N_1* @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:O_3w-C_2w-Te_3_d2 @atom:O_3* @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:O_1w-C_2w-Te_3_d2 @atom:O_1* @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:Fw-C_2w-Te_3_d2 @atom:F* @atom:C_2* @atom:Te_3_d2 @atom:* @dihedral:B_3-C_2w-Te_3_d3 @atom:B_3 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Cl-C_2w-Te_3_d3 @atom:Cl @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Br-C_2w-Te_3_d3 @atom:Br @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:I-C_2w-Te_3_d3 @atom:I @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d1-C_2w-Te_3_d3 @atom:Al_3_d1 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d2-C_2w-Te_3_d3 @atom:Al_3_d2 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Si_3-C_2w-Te_3_d3 @atom:Si_3 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:P_3_d2-C_2w-Te_3_d3 @atom:P_3_d2 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:P_3_d3-C_2w-Te_3_d3 @atom:P_3_d3 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:P_3_d4-C_2w-Te_3_d3 @atom:P_3_d4 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:S_3-C_2w-Te_3_d3 @atom:S_3 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Ga_3-C_2w-Te_3_d3 @atom:Ga_3 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d1-C_2w-Te_3_d3 @atom:Ge_3_d1 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d2-C_2w-Te_3_d3 @atom:Ge_3_d2 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d3-C_2w-Te_3_d3 @atom:Ge_3_d3 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d1-C_2w-Te_3_d3 @atom:As_3_d1 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d2-C_2w-Te_3_d3 @atom:As_3_d2 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d3-C_2w-Te_3_d3 @atom:As_3_d3 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d4-C_2w-Te_3_d3 @atom:As_3_d4 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d1-C_2w-Te_3_d3 @atom:Se_3_d1 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d2-C_2w-Te_3_d3 @atom:Se_3_d2 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d3-C_2w-Te_3_d3 @atom:Se_3_d3 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d5-C_2w-Te_3_d3 @atom:Se_3_d5 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:In_3_d1-C_2w-Te_3_d3 @atom:In_3_d1 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:In_3_d2-C_2w-Te_3_d3 @atom:In_3_d2 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d2-C_2w-Te_3_d3 @atom:Sn_3_d2 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d3-C_2w-Te_3_d3 @atom:Sn_3_d3 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d2-C_2w-Te_3_d3 @atom:Sb_3_d2 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d3-C_2w-Te_3_d3 @atom:Sb_3_d3 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d4-C_2w-Te_3_d3 @atom:Sb_3_d4 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d1-C_2w-Te_3_d3 @atom:Te_3_d1 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d2-C_2w-Te_3_d3 @atom:Te_3_d2 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d3-C_2w-Te_3_d3 @atom:Te_3_d3 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d5-C_2w-Te_3_d3 @atom:Te_3_d5 @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Na-C_2w-Te_3_d3 @atom:Na @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Ca-C_2w-Te_3_d3 @atom:Ca @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Fe-C_2w-Te_3_d3 @atom:Fe @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Zn-C_2w-Te_3_d3 @atom:Zn @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Hw-C_2w-Te_3_d3 @atom:H* @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:C_3w-C_2w-Te_3_d3 @atom:C_3* @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:C_1w-C_2w-Te_3_d3 @atom:C_1* @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:N_3w-C_2w-Te_3_d3 @atom:N_3* @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:N_1w-C_2w-Te_3_d3 @atom:N_1* @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:O_3w-C_2w-Te_3_d3 @atom:O_3* @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:O_1w-C_2w-Te_3_d3 @atom:O_1* @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:Fw-C_2w-Te_3_d3 @atom:F* @atom:C_2* @atom:Te_3_d3 @atom:* @dihedral:B_3-C_2w-Te_3_d5 @atom:B_3 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Cl-C_2w-Te_3_d5 @atom:Cl @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Br-C_2w-Te_3_d5 @atom:Br @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:I-C_2w-Te_3_d5 @atom:I @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d1-C_2w-Te_3_d5 @atom:Al_3_d1 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d2-C_2w-Te_3_d5 @atom:Al_3_d2 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Si_3-C_2w-Te_3_d5 @atom:Si_3 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:P_3_d2-C_2w-Te_3_d5 @atom:P_3_d2 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:P_3_d3-C_2w-Te_3_d5 @atom:P_3_d3 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:P_3_d4-C_2w-Te_3_d5 @atom:P_3_d4 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:S_3-C_2w-Te_3_d5 @atom:S_3 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Ga_3-C_2w-Te_3_d5 @atom:Ga_3 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d1-C_2w-Te_3_d5 @atom:Ge_3_d1 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d2-C_2w-Te_3_d5 @atom:Ge_3_d2 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d3-C_2w-Te_3_d5 @atom:Ge_3_d3 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d1-C_2w-Te_3_d5 @atom:As_3_d1 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d2-C_2w-Te_3_d5 @atom:As_3_d2 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d3-C_2w-Te_3_d5 @atom:As_3_d3 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d4-C_2w-Te_3_d5 @atom:As_3_d4 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d1-C_2w-Te_3_d5 @atom:Se_3_d1 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d2-C_2w-Te_3_d5 @atom:Se_3_d2 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d3-C_2w-Te_3_d5 @atom:Se_3_d3 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d5-C_2w-Te_3_d5 @atom:Se_3_d5 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:In_3_d1-C_2w-Te_3_d5 @atom:In_3_d1 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:In_3_d2-C_2w-Te_3_d5 @atom:In_3_d2 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d2-C_2w-Te_3_d5 @atom:Sn_3_d2 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d3-C_2w-Te_3_d5 @atom:Sn_3_d3 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d2-C_2w-Te_3_d5 @atom:Sb_3_d2 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d3-C_2w-Te_3_d5 @atom:Sb_3_d3 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d4-C_2w-Te_3_d5 @atom:Sb_3_d4 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d1-C_2w-Te_3_d5 @atom:Te_3_d1 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d2-C_2w-Te_3_d5 @atom:Te_3_d2 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d3-C_2w-Te_3_d5 @atom:Te_3_d3 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d5-C_2w-Te_3_d5 @atom:Te_3_d5 @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Na-C_2w-Te_3_d5 @atom:Na @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Ca-C_2w-Te_3_d5 @atom:Ca @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Fe-C_2w-Te_3_d5 @atom:Fe @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Zn-C_2w-Te_3_d5 @atom:Zn @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Hw-C_2w-Te_3_d5 @atom:H* @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:C_3w-C_2w-Te_3_d5 @atom:C_3* @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:C_1w-C_2w-Te_3_d5 @atom:C_1* @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:N_3w-C_2w-Te_3_d5 @atom:N_3* @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:N_1w-C_2w-Te_3_d5 @atom:N_1* @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:O_3w-C_2w-Te_3_d5 @atom:O_3* @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:O_1w-C_2w-Te_3_d5 @atom:O_1* @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:Fw-C_2w-Te_3_d5 @atom:F* @atom:C_2* @atom:Te_3_d5 @atom:* @dihedral:B_3-C_2w-C_3w @atom:B_3 @atom:C_2* @atom:C_3* @atom:* @dihedral:Cl-C_2w-C_3w @atom:Cl @atom:C_2* @atom:C_3* @atom:* @dihedral:Br-C_2w-C_3w @atom:Br @atom:C_2* @atom:C_3* @atom:* @dihedral:I-C_2w-C_3w @atom:I @atom:C_2* @atom:C_3* @atom:* @dihedral:Al_3_d1-C_2w-C_3w @atom:Al_3_d1 @atom:C_2* @atom:C_3* @atom:* @dihedral:Al_3_d2-C_2w-C_3w @atom:Al_3_d2 @atom:C_2* @atom:C_3* @atom:* @dihedral:Si_3-C_2w-C_3w @atom:Si_3 @atom:C_2* @atom:C_3* @atom:* @dihedral:P_3_d2-C_2w-C_3w @atom:P_3_d2 @atom:C_2* @atom:C_3* @atom:* @dihedral:P_3_d3-C_2w-C_3w @atom:P_3_d3 @atom:C_2* @atom:C_3* @atom:* @dihedral:P_3_d4-C_2w-C_3w @atom:P_3_d4 @atom:C_2* @atom:C_3* @atom:* @dihedral:S_3-C_2w-C_3w @atom:S_3 @atom:C_2* @atom:C_3* @atom:* @dihedral:Ga_3-C_2w-C_3w @atom:Ga_3 @atom:C_2* @atom:C_3* @atom:* @dihedral:Ge_3_d1-C_2w-C_3w @atom:Ge_3_d1 @atom:C_2* @atom:C_3* @atom:* @dihedral:Ge_3_d2-C_2w-C_3w @atom:Ge_3_d2 @atom:C_2* @atom:C_3* @atom:* @dihedral:Ge_3_d3-C_2w-C_3w @atom:Ge_3_d3 @atom:C_2* @atom:C_3* @atom:* @dihedral:As_3_d1-C_2w-C_3w @atom:As_3_d1 @atom:C_2* @atom:C_3* @atom:* @dihedral:As_3_d2-C_2w-C_3w @atom:As_3_d2 @atom:C_2* @atom:C_3* @atom:* @dihedral:As_3_d3-C_2w-C_3w @atom:As_3_d3 @atom:C_2* @atom:C_3* @atom:* @dihedral:As_3_d4-C_2w-C_3w @atom:As_3_d4 @atom:C_2* @atom:C_3* @atom:* @dihedral:Se_3_d1-C_2w-C_3w @atom:Se_3_d1 @atom:C_2* @atom:C_3* @atom:* @dihedral:Se_3_d2-C_2w-C_3w @atom:Se_3_d2 @atom:C_2* @atom:C_3* @atom:* @dihedral:Se_3_d3-C_2w-C_3w @atom:Se_3_d3 @atom:C_2* @atom:C_3* @atom:* @dihedral:Se_3_d5-C_2w-C_3w @atom:Se_3_d5 @atom:C_2* @atom:C_3* @atom:* @dihedral:In_3_d1-C_2w-C_3w @atom:In_3_d1 @atom:C_2* @atom:C_3* @atom:* @dihedral:In_3_d2-C_2w-C_3w @atom:In_3_d2 @atom:C_2* @atom:C_3* @atom:* @dihedral:Sn_3_d2-C_2w-C_3w @atom:Sn_3_d2 @atom:C_2* @atom:C_3* @atom:* @dihedral:Sn_3_d3-C_2w-C_3w @atom:Sn_3_d3 @atom:C_2* @atom:C_3* @atom:* @dihedral:Sb_3_d2-C_2w-C_3w @atom:Sb_3_d2 @atom:C_2* @atom:C_3* @atom:* @dihedral:Sb_3_d3-C_2w-C_3w @atom:Sb_3_d3 @atom:C_2* @atom:C_3* @atom:* @dihedral:Sb_3_d4-C_2w-C_3w @atom:Sb_3_d4 @atom:C_2* @atom:C_3* @atom:* @dihedral:Te_3_d1-C_2w-C_3w @atom:Te_3_d1 @atom:C_2* @atom:C_3* @atom:* @dihedral:Te_3_d2-C_2w-C_3w @atom:Te_3_d2 @atom:C_2* @atom:C_3* @atom:* @dihedral:Te_3_d3-C_2w-C_3w @atom:Te_3_d3 @atom:C_2* @atom:C_3* @atom:* @dihedral:Te_3_d5-C_2w-C_3w @atom:Te_3_d5 @atom:C_2* @atom:C_3* @atom:* @dihedral:Na-C_2w-C_3w @atom:Na @atom:C_2* @atom:C_3* @atom:* @dihedral:Ca-C_2w-C_3w @atom:Ca @atom:C_2* @atom:C_3* @atom:* @dihedral:Fe-C_2w-C_3w @atom:Fe @atom:C_2* @atom:C_3* @atom:* @dihedral:Zn-C_2w-C_3w @atom:Zn @atom:C_2* @atom:C_3* @atom:* @dihedral:Hw-C_2w-C_3w @atom:H* @atom:C_2* @atom:C_3* @atom:* @dihedral:C_3w-C_2w-C_3w @atom:C_3* @atom:C_2* @atom:C_3* @atom:* @dihedral:C_1w-C_2w-C_3w @atom:C_1* @atom:C_2* @atom:C_3* @atom:* @dihedral:N_3w-C_2w-C_3w @atom:N_3* @atom:C_2* @atom:C_3* @atom:* @dihedral:N_1w-C_2w-C_3w @atom:N_1* @atom:C_2* @atom:C_3* @atom:* @dihedral:O_3w-C_2w-C_3w @atom:O_3* @atom:C_2* @atom:C_3* @atom:* @dihedral:O_1w-C_2w-C_3w @atom:O_1* @atom:C_2* @atom:C_3* @atom:* @dihedral:Fw-C_2w-C_3w @atom:F* @atom:C_2* @atom:C_3* @atom:* @dihedral:B_3-C_2w-N_3w @atom:B_3 @atom:C_2* @atom:N_3* @atom:* @dihedral:Cl-C_2w-N_3w @atom:Cl @atom:C_2* @atom:N_3* @atom:* @dihedral:Br-C_2w-N_3w @atom:Br @atom:C_2* @atom:N_3* @atom:* @dihedral:I-C_2w-N_3w @atom:I @atom:C_2* @atom:N_3* @atom:* @dihedral:Al_3_d1-C_2w-N_3w @atom:Al_3_d1 @atom:C_2* @atom:N_3* @atom:* @dihedral:Al_3_d2-C_2w-N_3w @atom:Al_3_d2 @atom:C_2* @atom:N_3* @atom:* @dihedral:Si_3-C_2w-N_3w @atom:Si_3 @atom:C_2* @atom:N_3* @atom:* @dihedral:P_3_d2-C_2w-N_3w @atom:P_3_d2 @atom:C_2* @atom:N_3* @atom:* @dihedral:P_3_d3-C_2w-N_3w @atom:P_3_d3 @atom:C_2* @atom:N_3* @atom:* @dihedral:P_3_d4-C_2w-N_3w @atom:P_3_d4 @atom:C_2* @atom:N_3* @atom:* @dihedral:S_3-C_2w-N_3w @atom:S_3 @atom:C_2* @atom:N_3* @atom:* @dihedral:Ga_3-C_2w-N_3w @atom:Ga_3 @atom:C_2* @atom:N_3* @atom:* @dihedral:Ge_3_d1-C_2w-N_3w @atom:Ge_3_d1 @atom:C_2* @atom:N_3* @atom:* @dihedral:Ge_3_d2-C_2w-N_3w @atom:Ge_3_d2 @atom:C_2* @atom:N_3* @atom:* @dihedral:Ge_3_d3-C_2w-N_3w @atom:Ge_3_d3 @atom:C_2* @atom:N_3* @atom:* @dihedral:As_3_d1-C_2w-N_3w @atom:As_3_d1 @atom:C_2* @atom:N_3* @atom:* @dihedral:As_3_d2-C_2w-N_3w @atom:As_3_d2 @atom:C_2* @atom:N_3* @atom:* @dihedral:As_3_d3-C_2w-N_3w @atom:As_3_d3 @atom:C_2* @atom:N_3* @atom:* @dihedral:As_3_d4-C_2w-N_3w @atom:As_3_d4 @atom:C_2* @atom:N_3* @atom:* @dihedral:Se_3_d1-C_2w-N_3w @atom:Se_3_d1 @atom:C_2* @atom:N_3* @atom:* @dihedral:Se_3_d2-C_2w-N_3w @atom:Se_3_d2 @atom:C_2* @atom:N_3* @atom:* @dihedral:Se_3_d3-C_2w-N_3w @atom:Se_3_d3 @atom:C_2* @atom:N_3* @atom:* @dihedral:Se_3_d5-C_2w-N_3w @atom:Se_3_d5 @atom:C_2* @atom:N_3* @atom:* @dihedral:In_3_d1-C_2w-N_3w @atom:In_3_d1 @atom:C_2* @atom:N_3* @atom:* @dihedral:In_3_d2-C_2w-N_3w @atom:In_3_d2 @atom:C_2* @atom:N_3* @atom:* @dihedral:Sn_3_d2-C_2w-N_3w @atom:Sn_3_d2 @atom:C_2* @atom:N_3* @atom:* @dihedral:Sn_3_d3-C_2w-N_3w @atom:Sn_3_d3 @atom:C_2* @atom:N_3* @atom:* @dihedral:Sb_3_d2-C_2w-N_3w @atom:Sb_3_d2 @atom:C_2* @atom:N_3* @atom:* @dihedral:Sb_3_d3-C_2w-N_3w @atom:Sb_3_d3 @atom:C_2* @atom:N_3* @atom:* @dihedral:Sb_3_d4-C_2w-N_3w @atom:Sb_3_d4 @atom:C_2* @atom:N_3* @atom:* @dihedral:Te_3_d1-C_2w-N_3w @atom:Te_3_d1 @atom:C_2* @atom:N_3* @atom:* @dihedral:Te_3_d2-C_2w-N_3w @atom:Te_3_d2 @atom:C_2* @atom:N_3* @atom:* @dihedral:Te_3_d3-C_2w-N_3w @atom:Te_3_d3 @atom:C_2* @atom:N_3* @atom:* @dihedral:Te_3_d5-C_2w-N_3w @atom:Te_3_d5 @atom:C_2* @atom:N_3* @atom:* @dihedral:Na-C_2w-N_3w @atom:Na @atom:C_2* @atom:N_3* @atom:* @dihedral:Ca-C_2w-N_3w @atom:Ca @atom:C_2* @atom:N_3* @atom:* @dihedral:Fe-C_2w-N_3w @atom:Fe @atom:C_2* @atom:N_3* @atom:* @dihedral:Zn-C_2w-N_3w @atom:Zn @atom:C_2* @atom:N_3* @atom:* @dihedral:Hw-C_2w-N_3w @atom:H* @atom:C_2* @atom:N_3* @atom:* @dihedral:C_3w-C_2w-N_3w @atom:C_3* @atom:C_2* @atom:N_3* @atom:* @dihedral:C_1w-C_2w-N_3w @atom:C_1* @atom:C_2* @atom:N_3* @atom:* @dihedral:N_3w-C_2w-N_3w @atom:N_3* @atom:C_2* @atom:N_3* @atom:* @dihedral:N_1w-C_2w-N_3w @atom:N_1* @atom:C_2* @atom:N_3* @atom:* @dihedral:O_3w-C_2w-N_3w @atom:O_3* @atom:C_2* @atom:N_3* @atom:* @dihedral:O_1w-C_2w-N_3w @atom:O_1* @atom:C_2* @atom:N_3* @atom:* @dihedral:Fw-C_2w-N_3w @atom:F* @atom:C_2* @atom:N_3* @atom:* @dihedral:B_3-C_2w-O_3w @atom:B_3 @atom:C_2* @atom:O_3* @atom:* @dihedral:Cl-C_2w-O_3w @atom:Cl @atom:C_2* @atom:O_3* @atom:* @dihedral:Br-C_2w-O_3w @atom:Br @atom:C_2* @atom:O_3* @atom:* @dihedral:I-C_2w-O_3w @atom:I @atom:C_2* @atom:O_3* @atom:* @dihedral:Al_3_d1-C_2w-O_3w @atom:Al_3_d1 @atom:C_2* @atom:O_3* @atom:* @dihedral:Al_3_d2-C_2w-O_3w @atom:Al_3_d2 @atom:C_2* @atom:O_3* @atom:* @dihedral:Si_3-C_2w-O_3w @atom:Si_3 @atom:C_2* @atom:O_3* @atom:* @dihedral:P_3_d2-C_2w-O_3w @atom:P_3_d2 @atom:C_2* @atom:O_3* @atom:* @dihedral:P_3_d3-C_2w-O_3w @atom:P_3_d3 @atom:C_2* @atom:O_3* @atom:* @dihedral:P_3_d4-C_2w-O_3w @atom:P_3_d4 @atom:C_2* @atom:O_3* @atom:* @dihedral:S_3-C_2w-O_3w @atom:S_3 @atom:C_2* @atom:O_3* @atom:* @dihedral:Ga_3-C_2w-O_3w @atom:Ga_3 @atom:C_2* @atom:O_3* @atom:* @dihedral:Ge_3_d1-C_2w-O_3w @atom:Ge_3_d1 @atom:C_2* @atom:O_3* @atom:* @dihedral:Ge_3_d2-C_2w-O_3w @atom:Ge_3_d2 @atom:C_2* @atom:O_3* @atom:* @dihedral:Ge_3_d3-C_2w-O_3w @atom:Ge_3_d3 @atom:C_2* @atom:O_3* @atom:* @dihedral:As_3_d1-C_2w-O_3w @atom:As_3_d1 @atom:C_2* @atom:O_3* @atom:* @dihedral:As_3_d2-C_2w-O_3w @atom:As_3_d2 @atom:C_2* @atom:O_3* @atom:* @dihedral:As_3_d3-C_2w-O_3w @atom:As_3_d3 @atom:C_2* @atom:O_3* @atom:* @dihedral:As_3_d4-C_2w-O_3w @atom:As_3_d4 @atom:C_2* @atom:O_3* @atom:* @dihedral:Se_3_d1-C_2w-O_3w @atom:Se_3_d1 @atom:C_2* @atom:O_3* @atom:* @dihedral:Se_3_d2-C_2w-O_3w @atom:Se_3_d2 @atom:C_2* @atom:O_3* @atom:* @dihedral:Se_3_d3-C_2w-O_3w @atom:Se_3_d3 @atom:C_2* @atom:O_3* @atom:* @dihedral:Se_3_d5-C_2w-O_3w @atom:Se_3_d5 @atom:C_2* @atom:O_3* @atom:* @dihedral:In_3_d1-C_2w-O_3w @atom:In_3_d1 @atom:C_2* @atom:O_3* @atom:* @dihedral:In_3_d2-C_2w-O_3w @atom:In_3_d2 @atom:C_2* @atom:O_3* @atom:* @dihedral:Sn_3_d2-C_2w-O_3w @atom:Sn_3_d2 @atom:C_2* @atom:O_3* @atom:* @dihedral:Sn_3_d3-C_2w-O_3w @atom:Sn_3_d3 @atom:C_2* @atom:O_3* @atom:* @dihedral:Sb_3_d2-C_2w-O_3w @atom:Sb_3_d2 @atom:C_2* @atom:O_3* @atom:* @dihedral:Sb_3_d3-C_2w-O_3w @atom:Sb_3_d3 @atom:C_2* @atom:O_3* @atom:* @dihedral:Sb_3_d4-C_2w-O_3w @atom:Sb_3_d4 @atom:C_2* @atom:O_3* @atom:* @dihedral:Te_3_d1-C_2w-O_3w @atom:Te_3_d1 @atom:C_2* @atom:O_3* @atom:* @dihedral:Te_3_d2-C_2w-O_3w @atom:Te_3_d2 @atom:C_2* @atom:O_3* @atom:* @dihedral:Te_3_d3-C_2w-O_3w @atom:Te_3_d3 @atom:C_2* @atom:O_3* @atom:* @dihedral:Te_3_d5-C_2w-O_3w @atom:Te_3_d5 @atom:C_2* @atom:O_3* @atom:* @dihedral:Na-C_2w-O_3w @atom:Na @atom:C_2* @atom:O_3* @atom:* @dihedral:Ca-C_2w-O_3w @atom:Ca @atom:C_2* @atom:O_3* @atom:* @dihedral:Fe-C_2w-O_3w @atom:Fe @atom:C_2* @atom:O_3* @atom:* @dihedral:Zn-C_2w-O_3w @atom:Zn @atom:C_2* @atom:O_3* @atom:* @dihedral:Hw-C_2w-O_3w @atom:H* @atom:C_2* @atom:O_3* @atom:* @dihedral:C_3w-C_2w-O_3w @atom:C_3* @atom:C_2* @atom:O_3* @atom:* @dihedral:C_1w-C_2w-O_3w @atom:C_1* @atom:C_2* @atom:O_3* @atom:* @dihedral:N_3w-C_2w-O_3w @atom:N_3* @atom:C_2* @atom:O_3* @atom:* @dihedral:N_1w-C_2w-O_3w @atom:N_1* @atom:C_2* @atom:O_3* @atom:* @dihedral:O_3w-C_2w-O_3w @atom:O_3* @atom:C_2* @atom:O_3* @atom:* @dihedral:O_1w-C_2w-O_3w @atom:O_1* @atom:C_2* @atom:O_3* @atom:* @dihedral:Fw-C_2w-O_3w @atom:F* @atom:C_2* @atom:O_3* @atom:* @dihedral:B_3-C_Rw-B_3 @atom:B_3 @atom:C_R* @atom:B_3 @atom:* @dihedral:Cl-C_Rw-B_3 @atom:Cl @atom:C_R* @atom:B_3 @atom:* @dihedral:Br-C_Rw-B_3 @atom:Br @atom:C_R* @atom:B_3 @atom:* @dihedral:I-C_Rw-B_3 @atom:I @atom:C_R* @atom:B_3 @atom:* @dihedral:Al_3_d1-C_Rw-B_3 @atom:Al_3_d1 @atom:C_R* @atom:B_3 @atom:* @dihedral:Al_3_d2-C_Rw-B_3 @atom:Al_3_d2 @atom:C_R* @atom:B_3 @atom:* @dihedral:Si_3-C_Rw-B_3 @atom:Si_3 @atom:C_R* @atom:B_3 @atom:* @dihedral:P_3_d2-C_Rw-B_3 @atom:P_3_d2 @atom:C_R* @atom:B_3 @atom:* @dihedral:P_3_d3-C_Rw-B_3 @atom:P_3_d3 @atom:C_R* @atom:B_3 @atom:* @dihedral:P_3_d4-C_Rw-B_3 @atom:P_3_d4 @atom:C_R* @atom:B_3 @atom:* @dihedral:S_3-C_Rw-B_3 @atom:S_3 @atom:C_R* @atom:B_3 @atom:* @dihedral:Ga_3-C_Rw-B_3 @atom:Ga_3 @atom:C_R* @atom:B_3 @atom:* @dihedral:Ge_3_d1-C_Rw-B_3 @atom:Ge_3_d1 @atom:C_R* @atom:B_3 @atom:* @dihedral:Ge_3_d2-C_Rw-B_3 @atom:Ge_3_d2 @atom:C_R* @atom:B_3 @atom:* @dihedral:Ge_3_d3-C_Rw-B_3 @atom:Ge_3_d3 @atom:C_R* @atom:B_3 @atom:* @dihedral:As_3_d1-C_Rw-B_3 @atom:As_3_d1 @atom:C_R* @atom:B_3 @atom:* @dihedral:As_3_d2-C_Rw-B_3 @atom:As_3_d2 @atom:C_R* @atom:B_3 @atom:* @dihedral:As_3_d3-C_Rw-B_3 @atom:As_3_d3 @atom:C_R* @atom:B_3 @atom:* @dihedral:As_3_d4-C_Rw-B_3 @atom:As_3_d4 @atom:C_R* @atom:B_3 @atom:* @dihedral:Se_3_d1-C_Rw-B_3 @atom:Se_3_d1 @atom:C_R* @atom:B_3 @atom:* @dihedral:Se_3_d2-C_Rw-B_3 @atom:Se_3_d2 @atom:C_R* @atom:B_3 @atom:* @dihedral:Se_3_d3-C_Rw-B_3 @atom:Se_3_d3 @atom:C_R* @atom:B_3 @atom:* @dihedral:Se_3_d5-C_Rw-B_3 @atom:Se_3_d5 @atom:C_R* @atom:B_3 @atom:* @dihedral:In_3_d1-C_Rw-B_3 @atom:In_3_d1 @atom:C_R* @atom:B_3 @atom:* @dihedral:In_3_d2-C_Rw-B_3 @atom:In_3_d2 @atom:C_R* @atom:B_3 @atom:* @dihedral:Sn_3_d2-C_Rw-B_3 @atom:Sn_3_d2 @atom:C_R* @atom:B_3 @atom:* @dihedral:Sn_3_d3-C_Rw-B_3 @atom:Sn_3_d3 @atom:C_R* @atom:B_3 @atom:* @dihedral:Sb_3_d2-C_Rw-B_3 @atom:Sb_3_d2 @atom:C_R* @atom:B_3 @atom:* @dihedral:Sb_3_d3-C_Rw-B_3 @atom:Sb_3_d3 @atom:C_R* @atom:B_3 @atom:* @dihedral:Sb_3_d4-C_Rw-B_3 @atom:Sb_3_d4 @atom:C_R* @atom:B_3 @atom:* @dihedral:Te_3_d1-C_Rw-B_3 @atom:Te_3_d1 @atom:C_R* @atom:B_3 @atom:* @dihedral:Te_3_d2-C_Rw-B_3 @atom:Te_3_d2 @atom:C_R* @atom:B_3 @atom:* @dihedral:Te_3_d3-C_Rw-B_3 @atom:Te_3_d3 @atom:C_R* @atom:B_3 @atom:* @dihedral:Te_3_d5-C_Rw-B_3 @atom:Te_3_d5 @atom:C_R* @atom:B_3 @atom:* @dihedral:Na-C_Rw-B_3 @atom:Na @atom:C_R* @atom:B_3 @atom:* @dihedral:Ca-C_Rw-B_3 @atom:Ca @atom:C_R* @atom:B_3 @atom:* @dihedral:Fe-C_Rw-B_3 @atom:Fe @atom:C_R* @atom:B_3 @atom:* @dihedral:Zn-C_Rw-B_3 @atom:Zn @atom:C_R* @atom:B_3 @atom:* @dihedral:Hw-C_Rw-B_3 @atom:H* @atom:C_R* @atom:B_3 @atom:* @dihedral:C_3w-C_Rw-B_3 @atom:C_3* @atom:C_R* @atom:B_3 @atom:* @dihedral:C_1w-C_Rw-B_3 @atom:C_1* @atom:C_R* @atom:B_3 @atom:* @dihedral:N_3w-C_Rw-B_3 @atom:N_3* @atom:C_R* @atom:B_3 @atom:* @dihedral:N_1w-C_Rw-B_3 @atom:N_1* @atom:C_R* @atom:B_3 @atom:* @dihedral:O_3w-C_Rw-B_3 @atom:O_3* @atom:C_R* @atom:B_3 @atom:* @dihedral:O_1w-C_Rw-B_3 @atom:O_1* @atom:C_R* @atom:B_3 @atom:* @dihedral:Fw-C_Rw-B_3 @atom:F* @atom:C_R* @atom:B_3 @atom:* @dihedral:B_3-C_Rw-Al_3_d1 @atom:B_3 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Cl-C_Rw-Al_3_d1 @atom:Cl @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Br-C_Rw-Al_3_d1 @atom:Br @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:I-C_Rw-Al_3_d1 @atom:I @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d1-C_Rw-Al_3_d1 @atom:Al_3_d1 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d2-C_Rw-Al_3_d1 @atom:Al_3_d2 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Si_3-C_Rw-Al_3_d1 @atom:Si_3 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:P_3_d2-C_Rw-Al_3_d1 @atom:P_3_d2 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:P_3_d3-C_Rw-Al_3_d1 @atom:P_3_d3 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:P_3_d4-C_Rw-Al_3_d1 @atom:P_3_d4 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:S_3-C_Rw-Al_3_d1 @atom:S_3 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Ga_3-C_Rw-Al_3_d1 @atom:Ga_3 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d1-C_Rw-Al_3_d1 @atom:Ge_3_d1 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d2-C_Rw-Al_3_d1 @atom:Ge_3_d2 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d3-C_Rw-Al_3_d1 @atom:Ge_3_d3 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:As_3_d1-C_Rw-Al_3_d1 @atom:As_3_d1 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:As_3_d2-C_Rw-Al_3_d1 @atom:As_3_d2 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:As_3_d3-C_Rw-Al_3_d1 @atom:As_3_d3 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:As_3_d4-C_Rw-Al_3_d1 @atom:As_3_d4 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d1-C_Rw-Al_3_d1 @atom:Se_3_d1 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d2-C_Rw-Al_3_d1 @atom:Se_3_d2 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d3-C_Rw-Al_3_d1 @atom:Se_3_d3 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d5-C_Rw-Al_3_d1 @atom:Se_3_d5 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:In_3_d1-C_Rw-Al_3_d1 @atom:In_3_d1 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:In_3_d2-C_Rw-Al_3_d1 @atom:In_3_d2 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d2-C_Rw-Al_3_d1 @atom:Sn_3_d2 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d3-C_Rw-Al_3_d1 @atom:Sn_3_d3 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d2-C_Rw-Al_3_d1 @atom:Sb_3_d2 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d3-C_Rw-Al_3_d1 @atom:Sb_3_d3 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d4-C_Rw-Al_3_d1 @atom:Sb_3_d4 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d1-C_Rw-Al_3_d1 @atom:Te_3_d1 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d2-C_Rw-Al_3_d1 @atom:Te_3_d2 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d3-C_Rw-Al_3_d1 @atom:Te_3_d3 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d5-C_Rw-Al_3_d1 @atom:Te_3_d5 @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Na-C_Rw-Al_3_d1 @atom:Na @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Ca-C_Rw-Al_3_d1 @atom:Ca @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Fe-C_Rw-Al_3_d1 @atom:Fe @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Zn-C_Rw-Al_3_d1 @atom:Zn @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Hw-C_Rw-Al_3_d1 @atom:H* @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:C_3w-C_Rw-Al_3_d1 @atom:C_3* @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:C_1w-C_Rw-Al_3_d1 @atom:C_1* @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:N_3w-C_Rw-Al_3_d1 @atom:N_3* @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:N_1w-C_Rw-Al_3_d1 @atom:N_1* @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:O_3w-C_Rw-Al_3_d1 @atom:O_3* @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:O_1w-C_Rw-Al_3_d1 @atom:O_1* @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:Fw-C_Rw-Al_3_d1 @atom:F* @atom:C_R* @atom:Al_3_d1 @atom:* @dihedral:B_3-C_Rw-Al_3_d2 @atom:B_3 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Cl-C_Rw-Al_3_d2 @atom:Cl @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Br-C_Rw-Al_3_d2 @atom:Br @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:I-C_Rw-Al_3_d2 @atom:I @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d1-C_Rw-Al_3_d2 @atom:Al_3_d1 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d2-C_Rw-Al_3_d2 @atom:Al_3_d2 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Si_3-C_Rw-Al_3_d2 @atom:Si_3 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:P_3_d2-C_Rw-Al_3_d2 @atom:P_3_d2 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:P_3_d3-C_Rw-Al_3_d2 @atom:P_3_d3 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:P_3_d4-C_Rw-Al_3_d2 @atom:P_3_d4 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:S_3-C_Rw-Al_3_d2 @atom:S_3 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Ga_3-C_Rw-Al_3_d2 @atom:Ga_3 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d1-C_Rw-Al_3_d2 @atom:Ge_3_d1 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d2-C_Rw-Al_3_d2 @atom:Ge_3_d2 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d3-C_Rw-Al_3_d2 @atom:Ge_3_d3 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:As_3_d1-C_Rw-Al_3_d2 @atom:As_3_d1 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:As_3_d2-C_Rw-Al_3_d2 @atom:As_3_d2 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:As_3_d3-C_Rw-Al_3_d2 @atom:As_3_d3 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:As_3_d4-C_Rw-Al_3_d2 @atom:As_3_d4 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d1-C_Rw-Al_3_d2 @atom:Se_3_d1 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d2-C_Rw-Al_3_d2 @atom:Se_3_d2 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d3-C_Rw-Al_3_d2 @atom:Se_3_d3 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d5-C_Rw-Al_3_d2 @atom:Se_3_d5 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:In_3_d1-C_Rw-Al_3_d2 @atom:In_3_d1 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:In_3_d2-C_Rw-Al_3_d2 @atom:In_3_d2 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d2-C_Rw-Al_3_d2 @atom:Sn_3_d2 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d3-C_Rw-Al_3_d2 @atom:Sn_3_d3 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d2-C_Rw-Al_3_d2 @atom:Sb_3_d2 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d3-C_Rw-Al_3_d2 @atom:Sb_3_d3 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d4-C_Rw-Al_3_d2 @atom:Sb_3_d4 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d1-C_Rw-Al_3_d2 @atom:Te_3_d1 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d2-C_Rw-Al_3_d2 @atom:Te_3_d2 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d3-C_Rw-Al_3_d2 @atom:Te_3_d3 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d5-C_Rw-Al_3_d2 @atom:Te_3_d5 @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Na-C_Rw-Al_3_d2 @atom:Na @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Ca-C_Rw-Al_3_d2 @atom:Ca @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Fe-C_Rw-Al_3_d2 @atom:Fe @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Zn-C_Rw-Al_3_d2 @atom:Zn @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Hw-C_Rw-Al_3_d2 @atom:H* @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:C_3w-C_Rw-Al_3_d2 @atom:C_3* @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:C_1w-C_Rw-Al_3_d2 @atom:C_1* @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:N_3w-C_Rw-Al_3_d2 @atom:N_3* @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:N_1w-C_Rw-Al_3_d2 @atom:N_1* @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:O_3w-C_Rw-Al_3_d2 @atom:O_3* @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:O_1w-C_Rw-Al_3_d2 @atom:O_1* @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:Fw-C_Rw-Al_3_d2 @atom:F* @atom:C_R* @atom:Al_3_d2 @atom:* @dihedral:B_3-C_Rw-Si_3 @atom:B_3 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Cl-C_Rw-Si_3 @atom:Cl @atom:C_R* @atom:Si_3 @atom:* @dihedral:Br-C_Rw-Si_3 @atom:Br @atom:C_R* @atom:Si_3 @atom:* @dihedral:I-C_Rw-Si_3 @atom:I @atom:C_R* @atom:Si_3 @atom:* @dihedral:Al_3_d1-C_Rw-Si_3 @atom:Al_3_d1 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Al_3_d2-C_Rw-Si_3 @atom:Al_3_d2 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Si_3-C_Rw-Si_3 @atom:Si_3 @atom:C_R* @atom:Si_3 @atom:* @dihedral:P_3_d2-C_Rw-Si_3 @atom:P_3_d2 @atom:C_R* @atom:Si_3 @atom:* @dihedral:P_3_d3-C_Rw-Si_3 @atom:P_3_d3 @atom:C_R* @atom:Si_3 @atom:* @dihedral:P_3_d4-C_Rw-Si_3 @atom:P_3_d4 @atom:C_R* @atom:Si_3 @atom:* @dihedral:S_3-C_Rw-Si_3 @atom:S_3 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Ga_3-C_Rw-Si_3 @atom:Ga_3 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Ge_3_d1-C_Rw-Si_3 @atom:Ge_3_d1 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Ge_3_d2-C_Rw-Si_3 @atom:Ge_3_d2 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Ge_3_d3-C_Rw-Si_3 @atom:Ge_3_d3 @atom:C_R* @atom:Si_3 @atom:* @dihedral:As_3_d1-C_Rw-Si_3 @atom:As_3_d1 @atom:C_R* @atom:Si_3 @atom:* @dihedral:As_3_d2-C_Rw-Si_3 @atom:As_3_d2 @atom:C_R* @atom:Si_3 @atom:* @dihedral:As_3_d3-C_Rw-Si_3 @atom:As_3_d3 @atom:C_R* @atom:Si_3 @atom:* @dihedral:As_3_d4-C_Rw-Si_3 @atom:As_3_d4 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Se_3_d1-C_Rw-Si_3 @atom:Se_3_d1 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Se_3_d2-C_Rw-Si_3 @atom:Se_3_d2 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Se_3_d3-C_Rw-Si_3 @atom:Se_3_d3 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Se_3_d5-C_Rw-Si_3 @atom:Se_3_d5 @atom:C_R* @atom:Si_3 @atom:* @dihedral:In_3_d1-C_Rw-Si_3 @atom:In_3_d1 @atom:C_R* @atom:Si_3 @atom:* @dihedral:In_3_d2-C_Rw-Si_3 @atom:In_3_d2 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Sn_3_d2-C_Rw-Si_3 @atom:Sn_3_d2 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Sn_3_d3-C_Rw-Si_3 @atom:Sn_3_d3 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Sb_3_d2-C_Rw-Si_3 @atom:Sb_3_d2 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Sb_3_d3-C_Rw-Si_3 @atom:Sb_3_d3 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Sb_3_d4-C_Rw-Si_3 @atom:Sb_3_d4 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Te_3_d1-C_Rw-Si_3 @atom:Te_3_d1 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Te_3_d2-C_Rw-Si_3 @atom:Te_3_d2 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Te_3_d3-C_Rw-Si_3 @atom:Te_3_d3 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Te_3_d5-C_Rw-Si_3 @atom:Te_3_d5 @atom:C_R* @atom:Si_3 @atom:* @dihedral:Na-C_Rw-Si_3 @atom:Na @atom:C_R* @atom:Si_3 @atom:* @dihedral:Ca-C_Rw-Si_3 @atom:Ca @atom:C_R* @atom:Si_3 @atom:* @dihedral:Fe-C_Rw-Si_3 @atom:Fe @atom:C_R* @atom:Si_3 @atom:* @dihedral:Zn-C_Rw-Si_3 @atom:Zn @atom:C_R* @atom:Si_3 @atom:* @dihedral:Hw-C_Rw-Si_3 @atom:H* @atom:C_R* @atom:Si_3 @atom:* @dihedral:C_3w-C_Rw-Si_3 @atom:C_3* @atom:C_R* @atom:Si_3 @atom:* @dihedral:C_1w-C_Rw-Si_3 @atom:C_1* @atom:C_R* @atom:Si_3 @atom:* @dihedral:N_3w-C_Rw-Si_3 @atom:N_3* @atom:C_R* @atom:Si_3 @atom:* @dihedral:N_1w-C_Rw-Si_3 @atom:N_1* @atom:C_R* @atom:Si_3 @atom:* @dihedral:O_3w-C_Rw-Si_3 @atom:O_3* @atom:C_R* @atom:Si_3 @atom:* @dihedral:O_1w-C_Rw-Si_3 @atom:O_1* @atom:C_R* @atom:Si_3 @atom:* @dihedral:Fw-C_Rw-Si_3 @atom:F* @atom:C_R* @atom:Si_3 @atom:* @dihedral:B_3-C_Rw-P_3_d2 @atom:B_3 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Cl-C_Rw-P_3_d2 @atom:Cl @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Br-C_Rw-P_3_d2 @atom:Br @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:I-C_Rw-P_3_d2 @atom:I @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Al_3_d1-C_Rw-P_3_d2 @atom:Al_3_d1 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Al_3_d2-C_Rw-P_3_d2 @atom:Al_3_d2 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Si_3-C_Rw-P_3_d2 @atom:Si_3 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:P_3_d2-C_Rw-P_3_d2 @atom:P_3_d2 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:P_3_d3-C_Rw-P_3_d2 @atom:P_3_d3 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:P_3_d4-C_Rw-P_3_d2 @atom:P_3_d4 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:S_3-C_Rw-P_3_d2 @atom:S_3 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Ga_3-C_Rw-P_3_d2 @atom:Ga_3 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d1-C_Rw-P_3_d2 @atom:Ge_3_d1 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d2-C_Rw-P_3_d2 @atom:Ge_3_d2 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d3-C_Rw-P_3_d2 @atom:Ge_3_d3 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:As_3_d1-C_Rw-P_3_d2 @atom:As_3_d1 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:As_3_d2-C_Rw-P_3_d2 @atom:As_3_d2 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:As_3_d3-C_Rw-P_3_d2 @atom:As_3_d3 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:As_3_d4-C_Rw-P_3_d2 @atom:As_3_d4 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Se_3_d1-C_Rw-P_3_d2 @atom:Se_3_d1 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Se_3_d2-C_Rw-P_3_d2 @atom:Se_3_d2 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Se_3_d3-C_Rw-P_3_d2 @atom:Se_3_d3 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Se_3_d5-C_Rw-P_3_d2 @atom:Se_3_d5 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:In_3_d1-C_Rw-P_3_d2 @atom:In_3_d1 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:In_3_d2-C_Rw-P_3_d2 @atom:In_3_d2 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d2-C_Rw-P_3_d2 @atom:Sn_3_d2 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d3-C_Rw-P_3_d2 @atom:Sn_3_d3 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d2-C_Rw-P_3_d2 @atom:Sb_3_d2 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d3-C_Rw-P_3_d2 @atom:Sb_3_d3 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d4-C_Rw-P_3_d2 @atom:Sb_3_d4 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Te_3_d1-C_Rw-P_3_d2 @atom:Te_3_d1 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Te_3_d2-C_Rw-P_3_d2 @atom:Te_3_d2 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Te_3_d3-C_Rw-P_3_d2 @atom:Te_3_d3 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Te_3_d5-C_Rw-P_3_d2 @atom:Te_3_d5 @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Na-C_Rw-P_3_d2 @atom:Na @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Ca-C_Rw-P_3_d2 @atom:Ca @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Fe-C_Rw-P_3_d2 @atom:Fe @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Zn-C_Rw-P_3_d2 @atom:Zn @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Hw-C_Rw-P_3_d2 @atom:H* @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:C_3w-C_Rw-P_3_d2 @atom:C_3* @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:C_1w-C_Rw-P_3_d2 @atom:C_1* @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:N_3w-C_Rw-P_3_d2 @atom:N_3* @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:N_1w-C_Rw-P_3_d2 @atom:N_1* @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:O_3w-C_Rw-P_3_d2 @atom:O_3* @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:O_1w-C_Rw-P_3_d2 @atom:O_1* @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:Fw-C_Rw-P_3_d2 @atom:F* @atom:C_R* @atom:P_3_d2 @atom:* @dihedral:B_3-C_Rw-P_3_d3 @atom:B_3 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Cl-C_Rw-P_3_d3 @atom:Cl @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Br-C_Rw-P_3_d3 @atom:Br @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:I-C_Rw-P_3_d3 @atom:I @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Al_3_d1-C_Rw-P_3_d3 @atom:Al_3_d1 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Al_3_d2-C_Rw-P_3_d3 @atom:Al_3_d2 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Si_3-C_Rw-P_3_d3 @atom:Si_3 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:P_3_d2-C_Rw-P_3_d3 @atom:P_3_d2 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:P_3_d3-C_Rw-P_3_d3 @atom:P_3_d3 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:P_3_d4-C_Rw-P_3_d3 @atom:P_3_d4 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:S_3-C_Rw-P_3_d3 @atom:S_3 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Ga_3-C_Rw-P_3_d3 @atom:Ga_3 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d1-C_Rw-P_3_d3 @atom:Ge_3_d1 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d2-C_Rw-P_3_d3 @atom:Ge_3_d2 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d3-C_Rw-P_3_d3 @atom:Ge_3_d3 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:As_3_d1-C_Rw-P_3_d3 @atom:As_3_d1 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:As_3_d2-C_Rw-P_3_d3 @atom:As_3_d2 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:As_3_d3-C_Rw-P_3_d3 @atom:As_3_d3 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:As_3_d4-C_Rw-P_3_d3 @atom:As_3_d4 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Se_3_d1-C_Rw-P_3_d3 @atom:Se_3_d1 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Se_3_d2-C_Rw-P_3_d3 @atom:Se_3_d2 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Se_3_d3-C_Rw-P_3_d3 @atom:Se_3_d3 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Se_3_d5-C_Rw-P_3_d3 @atom:Se_3_d5 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:In_3_d1-C_Rw-P_3_d3 @atom:In_3_d1 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:In_3_d2-C_Rw-P_3_d3 @atom:In_3_d2 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d2-C_Rw-P_3_d3 @atom:Sn_3_d2 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d3-C_Rw-P_3_d3 @atom:Sn_3_d3 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d2-C_Rw-P_3_d3 @atom:Sb_3_d2 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d3-C_Rw-P_3_d3 @atom:Sb_3_d3 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d4-C_Rw-P_3_d3 @atom:Sb_3_d4 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Te_3_d1-C_Rw-P_3_d3 @atom:Te_3_d1 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Te_3_d2-C_Rw-P_3_d3 @atom:Te_3_d2 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Te_3_d3-C_Rw-P_3_d3 @atom:Te_3_d3 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Te_3_d5-C_Rw-P_3_d3 @atom:Te_3_d5 @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Na-C_Rw-P_3_d3 @atom:Na @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Ca-C_Rw-P_3_d3 @atom:Ca @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Fe-C_Rw-P_3_d3 @atom:Fe @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Zn-C_Rw-P_3_d3 @atom:Zn @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Hw-C_Rw-P_3_d3 @atom:H* @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:C_3w-C_Rw-P_3_d3 @atom:C_3* @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:C_1w-C_Rw-P_3_d3 @atom:C_1* @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:N_3w-C_Rw-P_3_d3 @atom:N_3* @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:N_1w-C_Rw-P_3_d3 @atom:N_1* @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:O_3w-C_Rw-P_3_d3 @atom:O_3* @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:O_1w-C_Rw-P_3_d3 @atom:O_1* @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:Fw-C_Rw-P_3_d3 @atom:F* @atom:C_R* @atom:P_3_d3 @atom:* @dihedral:B_3-C_Rw-P_3_d4 @atom:B_3 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Cl-C_Rw-P_3_d4 @atom:Cl @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Br-C_Rw-P_3_d4 @atom:Br @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:I-C_Rw-P_3_d4 @atom:I @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Al_3_d1-C_Rw-P_3_d4 @atom:Al_3_d1 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Al_3_d2-C_Rw-P_3_d4 @atom:Al_3_d2 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Si_3-C_Rw-P_3_d4 @atom:Si_3 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:P_3_d2-C_Rw-P_3_d4 @atom:P_3_d2 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:P_3_d3-C_Rw-P_3_d4 @atom:P_3_d3 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:P_3_d4-C_Rw-P_3_d4 @atom:P_3_d4 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:S_3-C_Rw-P_3_d4 @atom:S_3 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Ga_3-C_Rw-P_3_d4 @atom:Ga_3 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d1-C_Rw-P_3_d4 @atom:Ge_3_d1 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d2-C_Rw-P_3_d4 @atom:Ge_3_d2 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d3-C_Rw-P_3_d4 @atom:Ge_3_d3 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:As_3_d1-C_Rw-P_3_d4 @atom:As_3_d1 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:As_3_d2-C_Rw-P_3_d4 @atom:As_3_d2 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:As_3_d3-C_Rw-P_3_d4 @atom:As_3_d3 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:As_3_d4-C_Rw-P_3_d4 @atom:As_3_d4 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Se_3_d1-C_Rw-P_3_d4 @atom:Se_3_d1 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Se_3_d2-C_Rw-P_3_d4 @atom:Se_3_d2 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Se_3_d3-C_Rw-P_3_d4 @atom:Se_3_d3 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Se_3_d5-C_Rw-P_3_d4 @atom:Se_3_d5 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:In_3_d1-C_Rw-P_3_d4 @atom:In_3_d1 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:In_3_d2-C_Rw-P_3_d4 @atom:In_3_d2 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d2-C_Rw-P_3_d4 @atom:Sn_3_d2 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d3-C_Rw-P_3_d4 @atom:Sn_3_d3 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d2-C_Rw-P_3_d4 @atom:Sb_3_d2 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d3-C_Rw-P_3_d4 @atom:Sb_3_d3 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d4-C_Rw-P_3_d4 @atom:Sb_3_d4 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Te_3_d1-C_Rw-P_3_d4 @atom:Te_3_d1 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Te_3_d2-C_Rw-P_3_d4 @atom:Te_3_d2 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Te_3_d3-C_Rw-P_3_d4 @atom:Te_3_d3 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Te_3_d5-C_Rw-P_3_d4 @atom:Te_3_d5 @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Na-C_Rw-P_3_d4 @atom:Na @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Ca-C_Rw-P_3_d4 @atom:Ca @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Fe-C_Rw-P_3_d4 @atom:Fe @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Zn-C_Rw-P_3_d4 @atom:Zn @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Hw-C_Rw-P_3_d4 @atom:H* @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:C_3w-C_Rw-P_3_d4 @atom:C_3* @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:C_1w-C_Rw-P_3_d4 @atom:C_1* @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:N_3w-C_Rw-P_3_d4 @atom:N_3* @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:N_1w-C_Rw-P_3_d4 @atom:N_1* @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:O_3w-C_Rw-P_3_d4 @atom:O_3* @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:O_1w-C_Rw-P_3_d4 @atom:O_1* @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:Fw-C_Rw-P_3_d4 @atom:F* @atom:C_R* @atom:P_3_d4 @atom:* @dihedral:B_3-C_Rw-S_3 @atom:B_3 @atom:C_R* @atom:S_3 @atom:* @dihedral:Cl-C_Rw-S_3 @atom:Cl @atom:C_R* @atom:S_3 @atom:* @dihedral:Br-C_Rw-S_3 @atom:Br @atom:C_R* @atom:S_3 @atom:* @dihedral:I-C_Rw-S_3 @atom:I @atom:C_R* @atom:S_3 @atom:* @dihedral:Al_3_d1-C_Rw-S_3 @atom:Al_3_d1 @atom:C_R* @atom:S_3 @atom:* @dihedral:Al_3_d2-C_Rw-S_3 @atom:Al_3_d2 @atom:C_R* @atom:S_3 @atom:* @dihedral:Si_3-C_Rw-S_3 @atom:Si_3 @atom:C_R* @atom:S_3 @atom:* @dihedral:P_3_d2-C_Rw-S_3 @atom:P_3_d2 @atom:C_R* @atom:S_3 @atom:* @dihedral:P_3_d3-C_Rw-S_3 @atom:P_3_d3 @atom:C_R* @atom:S_3 @atom:* @dihedral:P_3_d4-C_Rw-S_3 @atom:P_3_d4 @atom:C_R* @atom:S_3 @atom:* @dihedral:S_3-C_Rw-S_3 @atom:S_3 @atom:C_R* @atom:S_3 @atom:* @dihedral:Ga_3-C_Rw-S_3 @atom:Ga_3 @atom:C_R* @atom:S_3 @atom:* @dihedral:Ge_3_d1-C_Rw-S_3 @atom:Ge_3_d1 @atom:C_R* @atom:S_3 @atom:* @dihedral:Ge_3_d2-C_Rw-S_3 @atom:Ge_3_d2 @atom:C_R* @atom:S_3 @atom:* @dihedral:Ge_3_d3-C_Rw-S_3 @atom:Ge_3_d3 @atom:C_R* @atom:S_3 @atom:* @dihedral:As_3_d1-C_Rw-S_3 @atom:As_3_d1 @atom:C_R* @atom:S_3 @atom:* @dihedral:As_3_d2-C_Rw-S_3 @atom:As_3_d2 @atom:C_R* @atom:S_3 @atom:* @dihedral:As_3_d3-C_Rw-S_3 @atom:As_3_d3 @atom:C_R* @atom:S_3 @atom:* @dihedral:As_3_d4-C_Rw-S_3 @atom:As_3_d4 @atom:C_R* @atom:S_3 @atom:* @dihedral:Se_3_d1-C_Rw-S_3 @atom:Se_3_d1 @atom:C_R* @atom:S_3 @atom:* @dihedral:Se_3_d2-C_Rw-S_3 @atom:Se_3_d2 @atom:C_R* @atom:S_3 @atom:* @dihedral:Se_3_d3-C_Rw-S_3 @atom:Se_3_d3 @atom:C_R* @atom:S_3 @atom:* @dihedral:Se_3_d5-C_Rw-S_3 @atom:Se_3_d5 @atom:C_R* @atom:S_3 @atom:* @dihedral:In_3_d1-C_Rw-S_3 @atom:In_3_d1 @atom:C_R* @atom:S_3 @atom:* @dihedral:In_3_d2-C_Rw-S_3 @atom:In_3_d2 @atom:C_R* @atom:S_3 @atom:* @dihedral:Sn_3_d2-C_Rw-S_3 @atom:Sn_3_d2 @atom:C_R* @atom:S_3 @atom:* @dihedral:Sn_3_d3-C_Rw-S_3 @atom:Sn_3_d3 @atom:C_R* @atom:S_3 @atom:* @dihedral:Sb_3_d2-C_Rw-S_3 @atom:Sb_3_d2 @atom:C_R* @atom:S_3 @atom:* @dihedral:Sb_3_d3-C_Rw-S_3 @atom:Sb_3_d3 @atom:C_R* @atom:S_3 @atom:* @dihedral:Sb_3_d4-C_Rw-S_3 @atom:Sb_3_d4 @atom:C_R* @atom:S_3 @atom:* @dihedral:Te_3_d1-C_Rw-S_3 @atom:Te_3_d1 @atom:C_R* @atom:S_3 @atom:* @dihedral:Te_3_d2-C_Rw-S_3 @atom:Te_3_d2 @atom:C_R* @atom:S_3 @atom:* @dihedral:Te_3_d3-C_Rw-S_3 @atom:Te_3_d3 @atom:C_R* @atom:S_3 @atom:* @dihedral:Te_3_d5-C_Rw-S_3 @atom:Te_3_d5 @atom:C_R* @atom:S_3 @atom:* @dihedral:Na-C_Rw-S_3 @atom:Na @atom:C_R* @atom:S_3 @atom:* @dihedral:Ca-C_Rw-S_3 @atom:Ca @atom:C_R* @atom:S_3 @atom:* @dihedral:Fe-C_Rw-S_3 @atom:Fe @atom:C_R* @atom:S_3 @atom:* @dihedral:Zn-C_Rw-S_3 @atom:Zn @atom:C_R* @atom:S_3 @atom:* @dihedral:Hw-C_Rw-S_3 @atom:H* @atom:C_R* @atom:S_3 @atom:* @dihedral:C_3w-C_Rw-S_3 @atom:C_3* @atom:C_R* @atom:S_3 @atom:* @dihedral:C_1w-C_Rw-S_3 @atom:C_1* @atom:C_R* @atom:S_3 @atom:* @dihedral:N_3w-C_Rw-S_3 @atom:N_3* @atom:C_R* @atom:S_3 @atom:* @dihedral:N_1w-C_Rw-S_3 @atom:N_1* @atom:C_R* @atom:S_3 @atom:* @dihedral:O_3w-C_Rw-S_3 @atom:O_3* @atom:C_R* @atom:S_3 @atom:* @dihedral:O_1w-C_Rw-S_3 @atom:O_1* @atom:C_R* @atom:S_3 @atom:* @dihedral:Fw-C_Rw-S_3 @atom:F* @atom:C_R* @atom:S_3 @atom:* @dihedral:B_3-C_Rw-Ga_3 @atom:B_3 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Cl-C_Rw-Ga_3 @atom:Cl @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Br-C_Rw-Ga_3 @atom:Br @atom:C_R* @atom:Ga_3 @atom:* @dihedral:I-C_Rw-Ga_3 @atom:I @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Al_3_d1-C_Rw-Ga_3 @atom:Al_3_d1 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Al_3_d2-C_Rw-Ga_3 @atom:Al_3_d2 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Si_3-C_Rw-Ga_3 @atom:Si_3 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:P_3_d2-C_Rw-Ga_3 @atom:P_3_d2 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:P_3_d3-C_Rw-Ga_3 @atom:P_3_d3 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:P_3_d4-C_Rw-Ga_3 @atom:P_3_d4 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:S_3-C_Rw-Ga_3 @atom:S_3 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Ga_3-C_Rw-Ga_3 @atom:Ga_3 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Ge_3_d1-C_Rw-Ga_3 @atom:Ge_3_d1 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Ge_3_d2-C_Rw-Ga_3 @atom:Ge_3_d2 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Ge_3_d3-C_Rw-Ga_3 @atom:Ge_3_d3 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:As_3_d1-C_Rw-Ga_3 @atom:As_3_d1 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:As_3_d2-C_Rw-Ga_3 @atom:As_3_d2 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:As_3_d3-C_Rw-Ga_3 @atom:As_3_d3 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:As_3_d4-C_Rw-Ga_3 @atom:As_3_d4 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Se_3_d1-C_Rw-Ga_3 @atom:Se_3_d1 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Se_3_d2-C_Rw-Ga_3 @atom:Se_3_d2 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Se_3_d3-C_Rw-Ga_3 @atom:Se_3_d3 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Se_3_d5-C_Rw-Ga_3 @atom:Se_3_d5 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:In_3_d1-C_Rw-Ga_3 @atom:In_3_d1 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:In_3_d2-C_Rw-Ga_3 @atom:In_3_d2 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Sn_3_d2-C_Rw-Ga_3 @atom:Sn_3_d2 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Sn_3_d3-C_Rw-Ga_3 @atom:Sn_3_d3 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Sb_3_d2-C_Rw-Ga_3 @atom:Sb_3_d2 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Sb_3_d3-C_Rw-Ga_3 @atom:Sb_3_d3 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Sb_3_d4-C_Rw-Ga_3 @atom:Sb_3_d4 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Te_3_d1-C_Rw-Ga_3 @atom:Te_3_d1 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Te_3_d2-C_Rw-Ga_3 @atom:Te_3_d2 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Te_3_d3-C_Rw-Ga_3 @atom:Te_3_d3 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Te_3_d5-C_Rw-Ga_3 @atom:Te_3_d5 @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Na-C_Rw-Ga_3 @atom:Na @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Ca-C_Rw-Ga_3 @atom:Ca @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Fe-C_Rw-Ga_3 @atom:Fe @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Zn-C_Rw-Ga_3 @atom:Zn @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Hw-C_Rw-Ga_3 @atom:H* @atom:C_R* @atom:Ga_3 @atom:* @dihedral:C_3w-C_Rw-Ga_3 @atom:C_3* @atom:C_R* @atom:Ga_3 @atom:* @dihedral:C_1w-C_Rw-Ga_3 @atom:C_1* @atom:C_R* @atom:Ga_3 @atom:* @dihedral:N_3w-C_Rw-Ga_3 @atom:N_3* @atom:C_R* @atom:Ga_3 @atom:* @dihedral:N_1w-C_Rw-Ga_3 @atom:N_1* @atom:C_R* @atom:Ga_3 @atom:* @dihedral:O_3w-C_Rw-Ga_3 @atom:O_3* @atom:C_R* @atom:Ga_3 @atom:* @dihedral:O_1w-C_Rw-Ga_3 @atom:O_1* @atom:C_R* @atom:Ga_3 @atom:* @dihedral:Fw-C_Rw-Ga_3 @atom:F* @atom:C_R* @atom:Ga_3 @atom:* @dihedral:B_3-C_Rw-Ge_3_d1 @atom:B_3 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Cl-C_Rw-Ge_3_d1 @atom:Cl @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Br-C_Rw-Ge_3_d1 @atom:Br @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:I-C_Rw-Ge_3_d1 @atom:I @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d1-C_Rw-Ge_3_d1 @atom:Al_3_d1 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d2-C_Rw-Ge_3_d1 @atom:Al_3_d2 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Si_3-C_Rw-Ge_3_d1 @atom:Si_3 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d2-C_Rw-Ge_3_d1 @atom:P_3_d2 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d3-C_Rw-Ge_3_d1 @atom:P_3_d3 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d4-C_Rw-Ge_3_d1 @atom:P_3_d4 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:S_3-C_Rw-Ge_3_d1 @atom:S_3 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Ga_3-C_Rw-Ge_3_d1 @atom:Ga_3 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d1-C_Rw-Ge_3_d1 @atom:Ge_3_d1 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d2-C_Rw-Ge_3_d1 @atom:Ge_3_d2 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d3-C_Rw-Ge_3_d1 @atom:Ge_3_d3 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d1-C_Rw-Ge_3_d1 @atom:As_3_d1 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d2-C_Rw-Ge_3_d1 @atom:As_3_d2 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d3-C_Rw-Ge_3_d1 @atom:As_3_d3 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d4-C_Rw-Ge_3_d1 @atom:As_3_d4 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d1-C_Rw-Ge_3_d1 @atom:Se_3_d1 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d2-C_Rw-Ge_3_d1 @atom:Se_3_d2 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d3-C_Rw-Ge_3_d1 @atom:Se_3_d3 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d5-C_Rw-Ge_3_d1 @atom:Se_3_d5 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d1-C_Rw-Ge_3_d1 @atom:In_3_d1 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d2-C_Rw-Ge_3_d1 @atom:In_3_d2 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d2-C_Rw-Ge_3_d1 @atom:Sn_3_d2 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d3-C_Rw-Ge_3_d1 @atom:Sn_3_d3 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d2-C_Rw-Ge_3_d1 @atom:Sb_3_d2 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d3-C_Rw-Ge_3_d1 @atom:Sb_3_d3 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d4-C_Rw-Ge_3_d1 @atom:Sb_3_d4 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d1-C_Rw-Ge_3_d1 @atom:Te_3_d1 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d2-C_Rw-Ge_3_d1 @atom:Te_3_d2 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d3-C_Rw-Ge_3_d1 @atom:Te_3_d3 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d5-C_Rw-Ge_3_d1 @atom:Te_3_d5 @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Na-C_Rw-Ge_3_d1 @atom:Na @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Ca-C_Rw-Ge_3_d1 @atom:Ca @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Fe-C_Rw-Ge_3_d1 @atom:Fe @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Zn-C_Rw-Ge_3_d1 @atom:Zn @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Hw-C_Rw-Ge_3_d1 @atom:H* @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:C_3w-C_Rw-Ge_3_d1 @atom:C_3* @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:C_1w-C_Rw-Ge_3_d1 @atom:C_1* @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:N_3w-C_Rw-Ge_3_d1 @atom:N_3* @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:N_1w-C_Rw-Ge_3_d1 @atom:N_1* @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:O_3w-C_Rw-Ge_3_d1 @atom:O_3* @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:O_1w-C_Rw-Ge_3_d1 @atom:O_1* @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:Fw-C_Rw-Ge_3_d1 @atom:F* @atom:C_R* @atom:Ge_3_d1 @atom:* @dihedral:B_3-C_Rw-Ge_3_d2 @atom:B_3 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Cl-C_Rw-Ge_3_d2 @atom:Cl @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Br-C_Rw-Ge_3_d2 @atom:Br @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:I-C_Rw-Ge_3_d2 @atom:I @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d1-C_Rw-Ge_3_d2 @atom:Al_3_d1 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d2-C_Rw-Ge_3_d2 @atom:Al_3_d2 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Si_3-C_Rw-Ge_3_d2 @atom:Si_3 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d2-C_Rw-Ge_3_d2 @atom:P_3_d2 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d3-C_Rw-Ge_3_d2 @atom:P_3_d3 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d4-C_Rw-Ge_3_d2 @atom:P_3_d4 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:S_3-C_Rw-Ge_3_d2 @atom:S_3 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Ga_3-C_Rw-Ge_3_d2 @atom:Ga_3 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d1-C_Rw-Ge_3_d2 @atom:Ge_3_d1 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d2-C_Rw-Ge_3_d2 @atom:Ge_3_d2 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d3-C_Rw-Ge_3_d2 @atom:Ge_3_d3 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d1-C_Rw-Ge_3_d2 @atom:As_3_d1 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d2-C_Rw-Ge_3_d2 @atom:As_3_d2 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d3-C_Rw-Ge_3_d2 @atom:As_3_d3 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d4-C_Rw-Ge_3_d2 @atom:As_3_d4 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d1-C_Rw-Ge_3_d2 @atom:Se_3_d1 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d2-C_Rw-Ge_3_d2 @atom:Se_3_d2 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d3-C_Rw-Ge_3_d2 @atom:Se_3_d3 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d5-C_Rw-Ge_3_d2 @atom:Se_3_d5 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d1-C_Rw-Ge_3_d2 @atom:In_3_d1 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d2-C_Rw-Ge_3_d2 @atom:In_3_d2 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d2-C_Rw-Ge_3_d2 @atom:Sn_3_d2 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d3-C_Rw-Ge_3_d2 @atom:Sn_3_d3 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d2-C_Rw-Ge_3_d2 @atom:Sb_3_d2 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d3-C_Rw-Ge_3_d2 @atom:Sb_3_d3 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d4-C_Rw-Ge_3_d2 @atom:Sb_3_d4 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d1-C_Rw-Ge_3_d2 @atom:Te_3_d1 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d2-C_Rw-Ge_3_d2 @atom:Te_3_d2 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d3-C_Rw-Ge_3_d2 @atom:Te_3_d3 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d5-C_Rw-Ge_3_d2 @atom:Te_3_d5 @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Na-C_Rw-Ge_3_d2 @atom:Na @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Ca-C_Rw-Ge_3_d2 @atom:Ca @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Fe-C_Rw-Ge_3_d2 @atom:Fe @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Zn-C_Rw-Ge_3_d2 @atom:Zn @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Hw-C_Rw-Ge_3_d2 @atom:H* @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:C_3w-C_Rw-Ge_3_d2 @atom:C_3* @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:C_1w-C_Rw-Ge_3_d2 @atom:C_1* @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:N_3w-C_Rw-Ge_3_d2 @atom:N_3* @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:N_1w-C_Rw-Ge_3_d2 @atom:N_1* @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:O_3w-C_Rw-Ge_3_d2 @atom:O_3* @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:O_1w-C_Rw-Ge_3_d2 @atom:O_1* @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:Fw-C_Rw-Ge_3_d2 @atom:F* @atom:C_R* @atom:Ge_3_d2 @atom:* @dihedral:B_3-C_Rw-Ge_3_d3 @atom:B_3 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Cl-C_Rw-Ge_3_d3 @atom:Cl @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Br-C_Rw-Ge_3_d3 @atom:Br @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:I-C_Rw-Ge_3_d3 @atom:I @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d1-C_Rw-Ge_3_d3 @atom:Al_3_d1 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d2-C_Rw-Ge_3_d3 @atom:Al_3_d2 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Si_3-C_Rw-Ge_3_d3 @atom:Si_3 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d2-C_Rw-Ge_3_d3 @atom:P_3_d2 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d3-C_Rw-Ge_3_d3 @atom:P_3_d3 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d4-C_Rw-Ge_3_d3 @atom:P_3_d4 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:S_3-C_Rw-Ge_3_d3 @atom:S_3 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Ga_3-C_Rw-Ge_3_d3 @atom:Ga_3 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d1-C_Rw-Ge_3_d3 @atom:Ge_3_d1 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d2-C_Rw-Ge_3_d3 @atom:Ge_3_d2 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d3-C_Rw-Ge_3_d3 @atom:Ge_3_d3 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d1-C_Rw-Ge_3_d3 @atom:As_3_d1 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d2-C_Rw-Ge_3_d3 @atom:As_3_d2 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d3-C_Rw-Ge_3_d3 @atom:As_3_d3 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d4-C_Rw-Ge_3_d3 @atom:As_3_d4 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d1-C_Rw-Ge_3_d3 @atom:Se_3_d1 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d2-C_Rw-Ge_3_d3 @atom:Se_3_d2 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d3-C_Rw-Ge_3_d3 @atom:Se_3_d3 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d5-C_Rw-Ge_3_d3 @atom:Se_3_d5 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d1-C_Rw-Ge_3_d3 @atom:In_3_d1 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d2-C_Rw-Ge_3_d3 @atom:In_3_d2 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d2-C_Rw-Ge_3_d3 @atom:Sn_3_d2 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d3-C_Rw-Ge_3_d3 @atom:Sn_3_d3 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d2-C_Rw-Ge_3_d3 @atom:Sb_3_d2 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d3-C_Rw-Ge_3_d3 @atom:Sb_3_d3 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d4-C_Rw-Ge_3_d3 @atom:Sb_3_d4 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d1-C_Rw-Ge_3_d3 @atom:Te_3_d1 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d2-C_Rw-Ge_3_d3 @atom:Te_3_d2 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d3-C_Rw-Ge_3_d3 @atom:Te_3_d3 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d5-C_Rw-Ge_3_d3 @atom:Te_3_d5 @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Na-C_Rw-Ge_3_d3 @atom:Na @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Ca-C_Rw-Ge_3_d3 @atom:Ca @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Fe-C_Rw-Ge_3_d3 @atom:Fe @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Zn-C_Rw-Ge_3_d3 @atom:Zn @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Hw-C_Rw-Ge_3_d3 @atom:H* @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:C_3w-C_Rw-Ge_3_d3 @atom:C_3* @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:C_1w-C_Rw-Ge_3_d3 @atom:C_1* @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:N_3w-C_Rw-Ge_3_d3 @atom:N_3* @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:N_1w-C_Rw-Ge_3_d3 @atom:N_1* @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:O_3w-C_Rw-Ge_3_d3 @atom:O_3* @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:O_1w-C_Rw-Ge_3_d3 @atom:O_1* @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:Fw-C_Rw-Ge_3_d3 @atom:F* @atom:C_R* @atom:Ge_3_d3 @atom:* @dihedral:B_3-C_Rw-As_3_d1 @atom:B_3 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Cl-C_Rw-As_3_d1 @atom:Cl @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Br-C_Rw-As_3_d1 @atom:Br @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:I-C_Rw-As_3_d1 @atom:I @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Al_3_d1-C_Rw-As_3_d1 @atom:Al_3_d1 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Al_3_d2-C_Rw-As_3_d1 @atom:Al_3_d2 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Si_3-C_Rw-As_3_d1 @atom:Si_3 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:P_3_d2-C_Rw-As_3_d1 @atom:P_3_d2 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:P_3_d3-C_Rw-As_3_d1 @atom:P_3_d3 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:P_3_d4-C_Rw-As_3_d1 @atom:P_3_d4 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:S_3-C_Rw-As_3_d1 @atom:S_3 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Ga_3-C_Rw-As_3_d1 @atom:Ga_3 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d1-C_Rw-As_3_d1 @atom:Ge_3_d1 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d2-C_Rw-As_3_d1 @atom:Ge_3_d2 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d3-C_Rw-As_3_d1 @atom:Ge_3_d3 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:As_3_d1-C_Rw-As_3_d1 @atom:As_3_d1 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:As_3_d2-C_Rw-As_3_d1 @atom:As_3_d2 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:As_3_d3-C_Rw-As_3_d1 @atom:As_3_d3 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:As_3_d4-C_Rw-As_3_d1 @atom:As_3_d4 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Se_3_d1-C_Rw-As_3_d1 @atom:Se_3_d1 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Se_3_d2-C_Rw-As_3_d1 @atom:Se_3_d2 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Se_3_d3-C_Rw-As_3_d1 @atom:Se_3_d3 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Se_3_d5-C_Rw-As_3_d1 @atom:Se_3_d5 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:In_3_d1-C_Rw-As_3_d1 @atom:In_3_d1 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:In_3_d2-C_Rw-As_3_d1 @atom:In_3_d2 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d2-C_Rw-As_3_d1 @atom:Sn_3_d2 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d3-C_Rw-As_3_d1 @atom:Sn_3_d3 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d2-C_Rw-As_3_d1 @atom:Sb_3_d2 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d3-C_Rw-As_3_d1 @atom:Sb_3_d3 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d4-C_Rw-As_3_d1 @atom:Sb_3_d4 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Te_3_d1-C_Rw-As_3_d1 @atom:Te_3_d1 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Te_3_d2-C_Rw-As_3_d1 @atom:Te_3_d2 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Te_3_d3-C_Rw-As_3_d1 @atom:Te_3_d3 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Te_3_d5-C_Rw-As_3_d1 @atom:Te_3_d5 @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Na-C_Rw-As_3_d1 @atom:Na @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Ca-C_Rw-As_3_d1 @atom:Ca @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Fe-C_Rw-As_3_d1 @atom:Fe @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Zn-C_Rw-As_3_d1 @atom:Zn @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Hw-C_Rw-As_3_d1 @atom:H* @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:C_3w-C_Rw-As_3_d1 @atom:C_3* @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:C_1w-C_Rw-As_3_d1 @atom:C_1* @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:N_3w-C_Rw-As_3_d1 @atom:N_3* @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:N_1w-C_Rw-As_3_d1 @atom:N_1* @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:O_3w-C_Rw-As_3_d1 @atom:O_3* @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:O_1w-C_Rw-As_3_d1 @atom:O_1* @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:Fw-C_Rw-As_3_d1 @atom:F* @atom:C_R* @atom:As_3_d1 @atom:* @dihedral:B_3-C_Rw-As_3_d2 @atom:B_3 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Cl-C_Rw-As_3_d2 @atom:Cl @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Br-C_Rw-As_3_d2 @atom:Br @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:I-C_Rw-As_3_d2 @atom:I @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Al_3_d1-C_Rw-As_3_d2 @atom:Al_3_d1 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Al_3_d2-C_Rw-As_3_d2 @atom:Al_3_d2 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Si_3-C_Rw-As_3_d2 @atom:Si_3 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:P_3_d2-C_Rw-As_3_d2 @atom:P_3_d2 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:P_3_d3-C_Rw-As_3_d2 @atom:P_3_d3 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:P_3_d4-C_Rw-As_3_d2 @atom:P_3_d4 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:S_3-C_Rw-As_3_d2 @atom:S_3 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Ga_3-C_Rw-As_3_d2 @atom:Ga_3 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d1-C_Rw-As_3_d2 @atom:Ge_3_d1 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d2-C_Rw-As_3_d2 @atom:Ge_3_d2 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d3-C_Rw-As_3_d2 @atom:Ge_3_d3 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:As_3_d1-C_Rw-As_3_d2 @atom:As_3_d1 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:As_3_d2-C_Rw-As_3_d2 @atom:As_3_d2 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:As_3_d3-C_Rw-As_3_d2 @atom:As_3_d3 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:As_3_d4-C_Rw-As_3_d2 @atom:As_3_d4 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Se_3_d1-C_Rw-As_3_d2 @atom:Se_3_d1 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Se_3_d2-C_Rw-As_3_d2 @atom:Se_3_d2 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Se_3_d3-C_Rw-As_3_d2 @atom:Se_3_d3 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Se_3_d5-C_Rw-As_3_d2 @atom:Se_3_d5 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:In_3_d1-C_Rw-As_3_d2 @atom:In_3_d1 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:In_3_d2-C_Rw-As_3_d2 @atom:In_3_d2 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d2-C_Rw-As_3_d2 @atom:Sn_3_d2 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d3-C_Rw-As_3_d2 @atom:Sn_3_d3 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d2-C_Rw-As_3_d2 @atom:Sb_3_d2 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d3-C_Rw-As_3_d2 @atom:Sb_3_d3 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d4-C_Rw-As_3_d2 @atom:Sb_3_d4 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Te_3_d1-C_Rw-As_3_d2 @atom:Te_3_d1 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Te_3_d2-C_Rw-As_3_d2 @atom:Te_3_d2 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Te_3_d3-C_Rw-As_3_d2 @atom:Te_3_d3 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Te_3_d5-C_Rw-As_3_d2 @atom:Te_3_d5 @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Na-C_Rw-As_3_d2 @atom:Na @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Ca-C_Rw-As_3_d2 @atom:Ca @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Fe-C_Rw-As_3_d2 @atom:Fe @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Zn-C_Rw-As_3_d2 @atom:Zn @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Hw-C_Rw-As_3_d2 @atom:H* @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:C_3w-C_Rw-As_3_d2 @atom:C_3* @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:C_1w-C_Rw-As_3_d2 @atom:C_1* @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:N_3w-C_Rw-As_3_d2 @atom:N_3* @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:N_1w-C_Rw-As_3_d2 @atom:N_1* @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:O_3w-C_Rw-As_3_d2 @atom:O_3* @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:O_1w-C_Rw-As_3_d2 @atom:O_1* @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:Fw-C_Rw-As_3_d2 @atom:F* @atom:C_R* @atom:As_3_d2 @atom:* @dihedral:B_3-C_Rw-As_3_d3 @atom:B_3 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Cl-C_Rw-As_3_d3 @atom:Cl @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Br-C_Rw-As_3_d3 @atom:Br @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:I-C_Rw-As_3_d3 @atom:I @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Al_3_d1-C_Rw-As_3_d3 @atom:Al_3_d1 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Al_3_d2-C_Rw-As_3_d3 @atom:Al_3_d2 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Si_3-C_Rw-As_3_d3 @atom:Si_3 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:P_3_d2-C_Rw-As_3_d3 @atom:P_3_d2 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:P_3_d3-C_Rw-As_3_d3 @atom:P_3_d3 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:P_3_d4-C_Rw-As_3_d3 @atom:P_3_d4 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:S_3-C_Rw-As_3_d3 @atom:S_3 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Ga_3-C_Rw-As_3_d3 @atom:Ga_3 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d1-C_Rw-As_3_d3 @atom:Ge_3_d1 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d2-C_Rw-As_3_d3 @atom:Ge_3_d2 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d3-C_Rw-As_3_d3 @atom:Ge_3_d3 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:As_3_d1-C_Rw-As_3_d3 @atom:As_3_d1 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:As_3_d2-C_Rw-As_3_d3 @atom:As_3_d2 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:As_3_d3-C_Rw-As_3_d3 @atom:As_3_d3 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:As_3_d4-C_Rw-As_3_d3 @atom:As_3_d4 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Se_3_d1-C_Rw-As_3_d3 @atom:Se_3_d1 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Se_3_d2-C_Rw-As_3_d3 @atom:Se_3_d2 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Se_3_d3-C_Rw-As_3_d3 @atom:Se_3_d3 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Se_3_d5-C_Rw-As_3_d3 @atom:Se_3_d5 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:In_3_d1-C_Rw-As_3_d3 @atom:In_3_d1 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:In_3_d2-C_Rw-As_3_d3 @atom:In_3_d2 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d2-C_Rw-As_3_d3 @atom:Sn_3_d2 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d3-C_Rw-As_3_d3 @atom:Sn_3_d3 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d2-C_Rw-As_3_d3 @atom:Sb_3_d2 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d3-C_Rw-As_3_d3 @atom:Sb_3_d3 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d4-C_Rw-As_3_d3 @atom:Sb_3_d4 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Te_3_d1-C_Rw-As_3_d3 @atom:Te_3_d1 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Te_3_d2-C_Rw-As_3_d3 @atom:Te_3_d2 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Te_3_d3-C_Rw-As_3_d3 @atom:Te_3_d3 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Te_3_d5-C_Rw-As_3_d3 @atom:Te_3_d5 @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Na-C_Rw-As_3_d3 @atom:Na @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Ca-C_Rw-As_3_d3 @atom:Ca @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Fe-C_Rw-As_3_d3 @atom:Fe @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Zn-C_Rw-As_3_d3 @atom:Zn @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Hw-C_Rw-As_3_d3 @atom:H* @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:C_3w-C_Rw-As_3_d3 @atom:C_3* @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:C_1w-C_Rw-As_3_d3 @atom:C_1* @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:N_3w-C_Rw-As_3_d3 @atom:N_3* @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:N_1w-C_Rw-As_3_d3 @atom:N_1* @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:O_3w-C_Rw-As_3_d3 @atom:O_3* @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:O_1w-C_Rw-As_3_d3 @atom:O_1* @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:Fw-C_Rw-As_3_d3 @atom:F* @atom:C_R* @atom:As_3_d3 @atom:* @dihedral:B_3-C_Rw-As_3_d4 @atom:B_3 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Cl-C_Rw-As_3_d4 @atom:Cl @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Br-C_Rw-As_3_d4 @atom:Br @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:I-C_Rw-As_3_d4 @atom:I @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Al_3_d1-C_Rw-As_3_d4 @atom:Al_3_d1 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Al_3_d2-C_Rw-As_3_d4 @atom:Al_3_d2 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Si_3-C_Rw-As_3_d4 @atom:Si_3 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:P_3_d2-C_Rw-As_3_d4 @atom:P_3_d2 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:P_3_d3-C_Rw-As_3_d4 @atom:P_3_d3 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:P_3_d4-C_Rw-As_3_d4 @atom:P_3_d4 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:S_3-C_Rw-As_3_d4 @atom:S_3 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Ga_3-C_Rw-As_3_d4 @atom:Ga_3 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d1-C_Rw-As_3_d4 @atom:Ge_3_d1 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d2-C_Rw-As_3_d4 @atom:Ge_3_d2 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d3-C_Rw-As_3_d4 @atom:Ge_3_d3 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:As_3_d1-C_Rw-As_3_d4 @atom:As_3_d1 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:As_3_d2-C_Rw-As_3_d4 @atom:As_3_d2 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:As_3_d3-C_Rw-As_3_d4 @atom:As_3_d3 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:As_3_d4-C_Rw-As_3_d4 @atom:As_3_d4 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Se_3_d1-C_Rw-As_3_d4 @atom:Se_3_d1 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Se_3_d2-C_Rw-As_3_d4 @atom:Se_3_d2 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Se_3_d3-C_Rw-As_3_d4 @atom:Se_3_d3 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Se_3_d5-C_Rw-As_3_d4 @atom:Se_3_d5 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:In_3_d1-C_Rw-As_3_d4 @atom:In_3_d1 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:In_3_d2-C_Rw-As_3_d4 @atom:In_3_d2 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d2-C_Rw-As_3_d4 @atom:Sn_3_d2 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d3-C_Rw-As_3_d4 @atom:Sn_3_d3 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d2-C_Rw-As_3_d4 @atom:Sb_3_d2 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d3-C_Rw-As_3_d4 @atom:Sb_3_d3 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d4-C_Rw-As_3_d4 @atom:Sb_3_d4 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Te_3_d1-C_Rw-As_3_d4 @atom:Te_3_d1 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Te_3_d2-C_Rw-As_3_d4 @atom:Te_3_d2 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Te_3_d3-C_Rw-As_3_d4 @atom:Te_3_d3 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Te_3_d5-C_Rw-As_3_d4 @atom:Te_3_d5 @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Na-C_Rw-As_3_d4 @atom:Na @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Ca-C_Rw-As_3_d4 @atom:Ca @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Fe-C_Rw-As_3_d4 @atom:Fe @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Zn-C_Rw-As_3_d4 @atom:Zn @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Hw-C_Rw-As_3_d4 @atom:H* @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:C_3w-C_Rw-As_3_d4 @atom:C_3* @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:C_1w-C_Rw-As_3_d4 @atom:C_1* @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:N_3w-C_Rw-As_3_d4 @atom:N_3* @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:N_1w-C_Rw-As_3_d4 @atom:N_1* @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:O_3w-C_Rw-As_3_d4 @atom:O_3* @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:O_1w-C_Rw-As_3_d4 @atom:O_1* @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:Fw-C_Rw-As_3_d4 @atom:F* @atom:C_R* @atom:As_3_d4 @atom:* @dihedral:B_3-C_Rw-Se_3_d1 @atom:B_3 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Cl-C_Rw-Se_3_d1 @atom:Cl @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Br-C_Rw-Se_3_d1 @atom:Br @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:I-C_Rw-Se_3_d1 @atom:I @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d1-C_Rw-Se_3_d1 @atom:Al_3_d1 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d2-C_Rw-Se_3_d1 @atom:Al_3_d2 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Si_3-C_Rw-Se_3_d1 @atom:Si_3 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:P_3_d2-C_Rw-Se_3_d1 @atom:P_3_d2 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:P_3_d3-C_Rw-Se_3_d1 @atom:P_3_d3 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:P_3_d4-C_Rw-Se_3_d1 @atom:P_3_d4 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:S_3-C_Rw-Se_3_d1 @atom:S_3 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Ga_3-C_Rw-Se_3_d1 @atom:Ga_3 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d1-C_Rw-Se_3_d1 @atom:Ge_3_d1 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d2-C_Rw-Se_3_d1 @atom:Ge_3_d2 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d3-C_Rw-Se_3_d1 @atom:Ge_3_d3 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:As_3_d1-C_Rw-Se_3_d1 @atom:As_3_d1 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:As_3_d2-C_Rw-Se_3_d1 @atom:As_3_d2 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:As_3_d3-C_Rw-Se_3_d1 @atom:As_3_d3 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:As_3_d4-C_Rw-Se_3_d1 @atom:As_3_d4 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d1-C_Rw-Se_3_d1 @atom:Se_3_d1 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d2-C_Rw-Se_3_d1 @atom:Se_3_d2 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d3-C_Rw-Se_3_d1 @atom:Se_3_d3 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d5-C_Rw-Se_3_d1 @atom:Se_3_d5 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:In_3_d1-C_Rw-Se_3_d1 @atom:In_3_d1 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:In_3_d2-C_Rw-Se_3_d1 @atom:In_3_d2 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d2-C_Rw-Se_3_d1 @atom:Sn_3_d2 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d3-C_Rw-Se_3_d1 @atom:Sn_3_d3 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d2-C_Rw-Se_3_d1 @atom:Sb_3_d2 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d3-C_Rw-Se_3_d1 @atom:Sb_3_d3 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d4-C_Rw-Se_3_d1 @atom:Sb_3_d4 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d1-C_Rw-Se_3_d1 @atom:Te_3_d1 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d2-C_Rw-Se_3_d1 @atom:Te_3_d2 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d3-C_Rw-Se_3_d1 @atom:Te_3_d3 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d5-C_Rw-Se_3_d1 @atom:Te_3_d5 @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Na-C_Rw-Se_3_d1 @atom:Na @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Ca-C_Rw-Se_3_d1 @atom:Ca @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Fe-C_Rw-Se_3_d1 @atom:Fe @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Zn-C_Rw-Se_3_d1 @atom:Zn @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Hw-C_Rw-Se_3_d1 @atom:H* @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:C_3w-C_Rw-Se_3_d1 @atom:C_3* @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:C_1w-C_Rw-Se_3_d1 @atom:C_1* @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:N_3w-C_Rw-Se_3_d1 @atom:N_3* @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:N_1w-C_Rw-Se_3_d1 @atom:N_1* @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:O_3w-C_Rw-Se_3_d1 @atom:O_3* @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:O_1w-C_Rw-Se_3_d1 @atom:O_1* @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:Fw-C_Rw-Se_3_d1 @atom:F* @atom:C_R* @atom:Se_3_d1 @atom:* @dihedral:B_3-C_Rw-Se_3_d2 @atom:B_3 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Cl-C_Rw-Se_3_d2 @atom:Cl @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Br-C_Rw-Se_3_d2 @atom:Br @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:I-C_Rw-Se_3_d2 @atom:I @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d1-C_Rw-Se_3_d2 @atom:Al_3_d1 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d2-C_Rw-Se_3_d2 @atom:Al_3_d2 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Si_3-C_Rw-Se_3_d2 @atom:Si_3 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:P_3_d2-C_Rw-Se_3_d2 @atom:P_3_d2 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:P_3_d3-C_Rw-Se_3_d2 @atom:P_3_d3 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:P_3_d4-C_Rw-Se_3_d2 @atom:P_3_d4 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:S_3-C_Rw-Se_3_d2 @atom:S_3 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Ga_3-C_Rw-Se_3_d2 @atom:Ga_3 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d1-C_Rw-Se_3_d2 @atom:Ge_3_d1 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d2-C_Rw-Se_3_d2 @atom:Ge_3_d2 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d3-C_Rw-Se_3_d2 @atom:Ge_3_d3 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:As_3_d1-C_Rw-Se_3_d2 @atom:As_3_d1 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:As_3_d2-C_Rw-Se_3_d2 @atom:As_3_d2 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:As_3_d3-C_Rw-Se_3_d2 @atom:As_3_d3 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:As_3_d4-C_Rw-Se_3_d2 @atom:As_3_d4 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d1-C_Rw-Se_3_d2 @atom:Se_3_d1 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d2-C_Rw-Se_3_d2 @atom:Se_3_d2 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d3-C_Rw-Se_3_d2 @atom:Se_3_d3 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d5-C_Rw-Se_3_d2 @atom:Se_3_d5 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:In_3_d1-C_Rw-Se_3_d2 @atom:In_3_d1 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:In_3_d2-C_Rw-Se_3_d2 @atom:In_3_d2 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d2-C_Rw-Se_3_d2 @atom:Sn_3_d2 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d3-C_Rw-Se_3_d2 @atom:Sn_3_d3 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d2-C_Rw-Se_3_d2 @atom:Sb_3_d2 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d3-C_Rw-Se_3_d2 @atom:Sb_3_d3 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d4-C_Rw-Se_3_d2 @atom:Sb_3_d4 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d1-C_Rw-Se_3_d2 @atom:Te_3_d1 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d2-C_Rw-Se_3_d2 @atom:Te_3_d2 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d3-C_Rw-Se_3_d2 @atom:Te_3_d3 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d5-C_Rw-Se_3_d2 @atom:Te_3_d5 @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Na-C_Rw-Se_3_d2 @atom:Na @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Ca-C_Rw-Se_3_d2 @atom:Ca @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Fe-C_Rw-Se_3_d2 @atom:Fe @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Zn-C_Rw-Se_3_d2 @atom:Zn @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Hw-C_Rw-Se_3_d2 @atom:H* @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:C_3w-C_Rw-Se_3_d2 @atom:C_3* @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:C_1w-C_Rw-Se_3_d2 @atom:C_1* @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:N_3w-C_Rw-Se_3_d2 @atom:N_3* @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:N_1w-C_Rw-Se_3_d2 @atom:N_1* @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:O_3w-C_Rw-Se_3_d2 @atom:O_3* @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:O_1w-C_Rw-Se_3_d2 @atom:O_1* @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:Fw-C_Rw-Se_3_d2 @atom:F* @atom:C_R* @atom:Se_3_d2 @atom:* @dihedral:B_3-C_Rw-Se_3_d3 @atom:B_3 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Cl-C_Rw-Se_3_d3 @atom:Cl @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Br-C_Rw-Se_3_d3 @atom:Br @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:I-C_Rw-Se_3_d3 @atom:I @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d1-C_Rw-Se_3_d3 @atom:Al_3_d1 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d2-C_Rw-Se_3_d3 @atom:Al_3_d2 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Si_3-C_Rw-Se_3_d3 @atom:Si_3 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:P_3_d2-C_Rw-Se_3_d3 @atom:P_3_d2 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:P_3_d3-C_Rw-Se_3_d3 @atom:P_3_d3 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:P_3_d4-C_Rw-Se_3_d3 @atom:P_3_d4 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:S_3-C_Rw-Se_3_d3 @atom:S_3 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Ga_3-C_Rw-Se_3_d3 @atom:Ga_3 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d1-C_Rw-Se_3_d3 @atom:Ge_3_d1 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d2-C_Rw-Se_3_d3 @atom:Ge_3_d2 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d3-C_Rw-Se_3_d3 @atom:Ge_3_d3 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:As_3_d1-C_Rw-Se_3_d3 @atom:As_3_d1 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:As_3_d2-C_Rw-Se_3_d3 @atom:As_3_d2 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:As_3_d3-C_Rw-Se_3_d3 @atom:As_3_d3 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:As_3_d4-C_Rw-Se_3_d3 @atom:As_3_d4 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d1-C_Rw-Se_3_d3 @atom:Se_3_d1 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d2-C_Rw-Se_3_d3 @atom:Se_3_d2 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d3-C_Rw-Se_3_d3 @atom:Se_3_d3 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d5-C_Rw-Se_3_d3 @atom:Se_3_d5 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:In_3_d1-C_Rw-Se_3_d3 @atom:In_3_d1 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:In_3_d2-C_Rw-Se_3_d3 @atom:In_3_d2 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d2-C_Rw-Se_3_d3 @atom:Sn_3_d2 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d3-C_Rw-Se_3_d3 @atom:Sn_3_d3 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d2-C_Rw-Se_3_d3 @atom:Sb_3_d2 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d3-C_Rw-Se_3_d3 @atom:Sb_3_d3 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d4-C_Rw-Se_3_d3 @atom:Sb_3_d4 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d1-C_Rw-Se_3_d3 @atom:Te_3_d1 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d2-C_Rw-Se_3_d3 @atom:Te_3_d2 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d3-C_Rw-Se_3_d3 @atom:Te_3_d3 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d5-C_Rw-Se_3_d3 @atom:Te_3_d5 @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Na-C_Rw-Se_3_d3 @atom:Na @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Ca-C_Rw-Se_3_d3 @atom:Ca @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Fe-C_Rw-Se_3_d3 @atom:Fe @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Zn-C_Rw-Se_3_d3 @atom:Zn @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Hw-C_Rw-Se_3_d3 @atom:H* @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:C_3w-C_Rw-Se_3_d3 @atom:C_3* @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:C_1w-C_Rw-Se_3_d3 @atom:C_1* @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:N_3w-C_Rw-Se_3_d3 @atom:N_3* @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:N_1w-C_Rw-Se_3_d3 @atom:N_1* @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:O_3w-C_Rw-Se_3_d3 @atom:O_3* @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:O_1w-C_Rw-Se_3_d3 @atom:O_1* @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:Fw-C_Rw-Se_3_d3 @atom:F* @atom:C_R* @atom:Se_3_d3 @atom:* @dihedral:B_3-C_Rw-Se_3_d5 @atom:B_3 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Cl-C_Rw-Se_3_d5 @atom:Cl @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Br-C_Rw-Se_3_d5 @atom:Br @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:I-C_Rw-Se_3_d5 @atom:I @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d1-C_Rw-Se_3_d5 @atom:Al_3_d1 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d2-C_Rw-Se_3_d5 @atom:Al_3_d2 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Si_3-C_Rw-Se_3_d5 @atom:Si_3 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:P_3_d2-C_Rw-Se_3_d5 @atom:P_3_d2 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:P_3_d3-C_Rw-Se_3_d5 @atom:P_3_d3 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:P_3_d4-C_Rw-Se_3_d5 @atom:P_3_d4 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:S_3-C_Rw-Se_3_d5 @atom:S_3 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Ga_3-C_Rw-Se_3_d5 @atom:Ga_3 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d1-C_Rw-Se_3_d5 @atom:Ge_3_d1 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d2-C_Rw-Se_3_d5 @atom:Ge_3_d2 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d3-C_Rw-Se_3_d5 @atom:Ge_3_d3 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:As_3_d1-C_Rw-Se_3_d5 @atom:As_3_d1 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:As_3_d2-C_Rw-Se_3_d5 @atom:As_3_d2 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:As_3_d3-C_Rw-Se_3_d5 @atom:As_3_d3 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:As_3_d4-C_Rw-Se_3_d5 @atom:As_3_d4 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d1-C_Rw-Se_3_d5 @atom:Se_3_d1 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d2-C_Rw-Se_3_d5 @atom:Se_3_d2 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d3-C_Rw-Se_3_d5 @atom:Se_3_d3 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d5-C_Rw-Se_3_d5 @atom:Se_3_d5 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:In_3_d1-C_Rw-Se_3_d5 @atom:In_3_d1 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:In_3_d2-C_Rw-Se_3_d5 @atom:In_3_d2 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d2-C_Rw-Se_3_d5 @atom:Sn_3_d2 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d3-C_Rw-Se_3_d5 @atom:Sn_3_d3 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d2-C_Rw-Se_3_d5 @atom:Sb_3_d2 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d3-C_Rw-Se_3_d5 @atom:Sb_3_d3 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d4-C_Rw-Se_3_d5 @atom:Sb_3_d4 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d1-C_Rw-Se_3_d5 @atom:Te_3_d1 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d2-C_Rw-Se_3_d5 @atom:Te_3_d2 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d3-C_Rw-Se_3_d5 @atom:Te_3_d3 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d5-C_Rw-Se_3_d5 @atom:Te_3_d5 @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Na-C_Rw-Se_3_d5 @atom:Na @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Ca-C_Rw-Se_3_d5 @atom:Ca @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Fe-C_Rw-Se_3_d5 @atom:Fe @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Zn-C_Rw-Se_3_d5 @atom:Zn @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Hw-C_Rw-Se_3_d5 @atom:H* @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:C_3w-C_Rw-Se_3_d5 @atom:C_3* @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:C_1w-C_Rw-Se_3_d5 @atom:C_1* @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:N_3w-C_Rw-Se_3_d5 @atom:N_3* @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:N_1w-C_Rw-Se_3_d5 @atom:N_1* @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:O_3w-C_Rw-Se_3_d5 @atom:O_3* @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:O_1w-C_Rw-Se_3_d5 @atom:O_1* @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:Fw-C_Rw-Se_3_d5 @atom:F* @atom:C_R* @atom:Se_3_d5 @atom:* @dihedral:B_3-C_Rw-In_3_d1 @atom:B_3 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Cl-C_Rw-In_3_d1 @atom:Cl @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Br-C_Rw-In_3_d1 @atom:Br @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:I-C_Rw-In_3_d1 @atom:I @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Al_3_d1-C_Rw-In_3_d1 @atom:Al_3_d1 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Al_3_d2-C_Rw-In_3_d1 @atom:Al_3_d2 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Si_3-C_Rw-In_3_d1 @atom:Si_3 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:P_3_d2-C_Rw-In_3_d1 @atom:P_3_d2 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:P_3_d3-C_Rw-In_3_d1 @atom:P_3_d3 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:P_3_d4-C_Rw-In_3_d1 @atom:P_3_d4 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:S_3-C_Rw-In_3_d1 @atom:S_3 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Ga_3-C_Rw-In_3_d1 @atom:Ga_3 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d1-C_Rw-In_3_d1 @atom:Ge_3_d1 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d2-C_Rw-In_3_d1 @atom:Ge_3_d2 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d3-C_Rw-In_3_d1 @atom:Ge_3_d3 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:As_3_d1-C_Rw-In_3_d1 @atom:As_3_d1 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:As_3_d2-C_Rw-In_3_d1 @atom:As_3_d2 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:As_3_d3-C_Rw-In_3_d1 @atom:As_3_d3 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:As_3_d4-C_Rw-In_3_d1 @atom:As_3_d4 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Se_3_d1-C_Rw-In_3_d1 @atom:Se_3_d1 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Se_3_d2-C_Rw-In_3_d1 @atom:Se_3_d2 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Se_3_d3-C_Rw-In_3_d1 @atom:Se_3_d3 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Se_3_d5-C_Rw-In_3_d1 @atom:Se_3_d5 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:In_3_d1-C_Rw-In_3_d1 @atom:In_3_d1 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:In_3_d2-C_Rw-In_3_d1 @atom:In_3_d2 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d2-C_Rw-In_3_d1 @atom:Sn_3_d2 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d3-C_Rw-In_3_d1 @atom:Sn_3_d3 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d2-C_Rw-In_3_d1 @atom:Sb_3_d2 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d3-C_Rw-In_3_d1 @atom:Sb_3_d3 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d4-C_Rw-In_3_d1 @atom:Sb_3_d4 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Te_3_d1-C_Rw-In_3_d1 @atom:Te_3_d1 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Te_3_d2-C_Rw-In_3_d1 @atom:Te_3_d2 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Te_3_d3-C_Rw-In_3_d1 @atom:Te_3_d3 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Te_3_d5-C_Rw-In_3_d1 @atom:Te_3_d5 @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Na-C_Rw-In_3_d1 @atom:Na @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Ca-C_Rw-In_3_d1 @atom:Ca @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Fe-C_Rw-In_3_d1 @atom:Fe @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Zn-C_Rw-In_3_d1 @atom:Zn @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Hw-C_Rw-In_3_d1 @atom:H* @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:C_3w-C_Rw-In_3_d1 @atom:C_3* @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:C_1w-C_Rw-In_3_d1 @atom:C_1* @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:N_3w-C_Rw-In_3_d1 @atom:N_3* @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:N_1w-C_Rw-In_3_d1 @atom:N_1* @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:O_3w-C_Rw-In_3_d1 @atom:O_3* @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:O_1w-C_Rw-In_3_d1 @atom:O_1* @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:Fw-C_Rw-In_3_d1 @atom:F* @atom:C_R* @atom:In_3_d1 @atom:* @dihedral:B_3-C_Rw-In_3_d2 @atom:B_3 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Cl-C_Rw-In_3_d2 @atom:Cl @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Br-C_Rw-In_3_d2 @atom:Br @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:I-C_Rw-In_3_d2 @atom:I @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Al_3_d1-C_Rw-In_3_d2 @atom:Al_3_d1 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Al_3_d2-C_Rw-In_3_d2 @atom:Al_3_d2 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Si_3-C_Rw-In_3_d2 @atom:Si_3 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:P_3_d2-C_Rw-In_3_d2 @atom:P_3_d2 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:P_3_d3-C_Rw-In_3_d2 @atom:P_3_d3 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:P_3_d4-C_Rw-In_3_d2 @atom:P_3_d4 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:S_3-C_Rw-In_3_d2 @atom:S_3 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Ga_3-C_Rw-In_3_d2 @atom:Ga_3 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d1-C_Rw-In_3_d2 @atom:Ge_3_d1 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d2-C_Rw-In_3_d2 @atom:Ge_3_d2 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d3-C_Rw-In_3_d2 @atom:Ge_3_d3 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:As_3_d1-C_Rw-In_3_d2 @atom:As_3_d1 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:As_3_d2-C_Rw-In_3_d2 @atom:As_3_d2 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:As_3_d3-C_Rw-In_3_d2 @atom:As_3_d3 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:As_3_d4-C_Rw-In_3_d2 @atom:As_3_d4 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Se_3_d1-C_Rw-In_3_d2 @atom:Se_3_d1 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Se_3_d2-C_Rw-In_3_d2 @atom:Se_3_d2 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Se_3_d3-C_Rw-In_3_d2 @atom:Se_3_d3 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Se_3_d5-C_Rw-In_3_d2 @atom:Se_3_d5 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:In_3_d1-C_Rw-In_3_d2 @atom:In_3_d1 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:In_3_d2-C_Rw-In_3_d2 @atom:In_3_d2 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d2-C_Rw-In_3_d2 @atom:Sn_3_d2 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d3-C_Rw-In_3_d2 @atom:Sn_3_d3 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d2-C_Rw-In_3_d2 @atom:Sb_3_d2 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d3-C_Rw-In_3_d2 @atom:Sb_3_d3 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d4-C_Rw-In_3_d2 @atom:Sb_3_d4 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Te_3_d1-C_Rw-In_3_d2 @atom:Te_3_d1 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Te_3_d2-C_Rw-In_3_d2 @atom:Te_3_d2 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Te_3_d3-C_Rw-In_3_d2 @atom:Te_3_d3 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Te_3_d5-C_Rw-In_3_d2 @atom:Te_3_d5 @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Na-C_Rw-In_3_d2 @atom:Na @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Ca-C_Rw-In_3_d2 @atom:Ca @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Fe-C_Rw-In_3_d2 @atom:Fe @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Zn-C_Rw-In_3_d2 @atom:Zn @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Hw-C_Rw-In_3_d2 @atom:H* @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:C_3w-C_Rw-In_3_d2 @atom:C_3* @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:C_1w-C_Rw-In_3_d2 @atom:C_1* @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:N_3w-C_Rw-In_3_d2 @atom:N_3* @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:N_1w-C_Rw-In_3_d2 @atom:N_1* @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:O_3w-C_Rw-In_3_d2 @atom:O_3* @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:O_1w-C_Rw-In_3_d2 @atom:O_1* @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:Fw-C_Rw-In_3_d2 @atom:F* @atom:C_R* @atom:In_3_d2 @atom:* @dihedral:B_3-C_Rw-Sn_3_d2 @atom:B_3 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Cl-C_Rw-Sn_3_d2 @atom:Cl @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Br-C_Rw-Sn_3_d2 @atom:Br @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:I-C_Rw-Sn_3_d2 @atom:I @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d1-C_Rw-Sn_3_d2 @atom:Al_3_d1 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d2-C_Rw-Sn_3_d2 @atom:Al_3_d2 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Si_3-C_Rw-Sn_3_d2 @atom:Si_3 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d2-C_Rw-Sn_3_d2 @atom:P_3_d2 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d3-C_Rw-Sn_3_d2 @atom:P_3_d3 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d4-C_Rw-Sn_3_d2 @atom:P_3_d4 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:S_3-C_Rw-Sn_3_d2 @atom:S_3 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Ga_3-C_Rw-Sn_3_d2 @atom:Ga_3 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d1-C_Rw-Sn_3_d2 @atom:Ge_3_d1 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d2-C_Rw-Sn_3_d2 @atom:Ge_3_d2 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d3-C_Rw-Sn_3_d2 @atom:Ge_3_d3 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d1-C_Rw-Sn_3_d2 @atom:As_3_d1 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d2-C_Rw-Sn_3_d2 @atom:As_3_d2 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d3-C_Rw-Sn_3_d2 @atom:As_3_d3 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d4-C_Rw-Sn_3_d2 @atom:As_3_d4 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d1-C_Rw-Sn_3_d2 @atom:Se_3_d1 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d2-C_Rw-Sn_3_d2 @atom:Se_3_d2 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d3-C_Rw-Sn_3_d2 @atom:Se_3_d3 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d5-C_Rw-Sn_3_d2 @atom:Se_3_d5 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d1-C_Rw-Sn_3_d2 @atom:In_3_d1 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d2-C_Rw-Sn_3_d2 @atom:In_3_d2 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d2-C_Rw-Sn_3_d2 @atom:Sn_3_d2 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d3-C_Rw-Sn_3_d2 @atom:Sn_3_d3 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d2-C_Rw-Sn_3_d2 @atom:Sb_3_d2 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d3-C_Rw-Sn_3_d2 @atom:Sb_3_d3 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d4-C_Rw-Sn_3_d2 @atom:Sb_3_d4 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d1-C_Rw-Sn_3_d2 @atom:Te_3_d1 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d2-C_Rw-Sn_3_d2 @atom:Te_3_d2 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d3-C_Rw-Sn_3_d2 @atom:Te_3_d3 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d5-C_Rw-Sn_3_d2 @atom:Te_3_d5 @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Na-C_Rw-Sn_3_d2 @atom:Na @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Ca-C_Rw-Sn_3_d2 @atom:Ca @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Fe-C_Rw-Sn_3_d2 @atom:Fe @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Zn-C_Rw-Sn_3_d2 @atom:Zn @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Hw-C_Rw-Sn_3_d2 @atom:H* @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:C_3w-C_Rw-Sn_3_d2 @atom:C_3* @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:C_1w-C_Rw-Sn_3_d2 @atom:C_1* @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:N_3w-C_Rw-Sn_3_d2 @atom:N_3* @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:N_1w-C_Rw-Sn_3_d2 @atom:N_1* @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:O_3w-C_Rw-Sn_3_d2 @atom:O_3* @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:O_1w-C_Rw-Sn_3_d2 @atom:O_1* @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:Fw-C_Rw-Sn_3_d2 @atom:F* @atom:C_R* @atom:Sn_3_d2 @atom:* @dihedral:B_3-C_Rw-Sn_3_d3 @atom:B_3 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Cl-C_Rw-Sn_3_d3 @atom:Cl @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Br-C_Rw-Sn_3_d3 @atom:Br @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:I-C_Rw-Sn_3_d3 @atom:I @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d1-C_Rw-Sn_3_d3 @atom:Al_3_d1 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d2-C_Rw-Sn_3_d3 @atom:Al_3_d2 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Si_3-C_Rw-Sn_3_d3 @atom:Si_3 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d2-C_Rw-Sn_3_d3 @atom:P_3_d2 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d3-C_Rw-Sn_3_d3 @atom:P_3_d3 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d4-C_Rw-Sn_3_d3 @atom:P_3_d4 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:S_3-C_Rw-Sn_3_d3 @atom:S_3 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Ga_3-C_Rw-Sn_3_d3 @atom:Ga_3 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d1-C_Rw-Sn_3_d3 @atom:Ge_3_d1 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d2-C_Rw-Sn_3_d3 @atom:Ge_3_d2 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d3-C_Rw-Sn_3_d3 @atom:Ge_3_d3 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d1-C_Rw-Sn_3_d3 @atom:As_3_d1 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d2-C_Rw-Sn_3_d3 @atom:As_3_d2 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d3-C_Rw-Sn_3_d3 @atom:As_3_d3 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d4-C_Rw-Sn_3_d3 @atom:As_3_d4 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d1-C_Rw-Sn_3_d3 @atom:Se_3_d1 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d2-C_Rw-Sn_3_d3 @atom:Se_3_d2 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d3-C_Rw-Sn_3_d3 @atom:Se_3_d3 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d5-C_Rw-Sn_3_d3 @atom:Se_3_d5 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d1-C_Rw-Sn_3_d3 @atom:In_3_d1 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d2-C_Rw-Sn_3_d3 @atom:In_3_d2 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d2-C_Rw-Sn_3_d3 @atom:Sn_3_d2 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d3-C_Rw-Sn_3_d3 @atom:Sn_3_d3 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d2-C_Rw-Sn_3_d3 @atom:Sb_3_d2 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d3-C_Rw-Sn_3_d3 @atom:Sb_3_d3 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d4-C_Rw-Sn_3_d3 @atom:Sb_3_d4 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d1-C_Rw-Sn_3_d3 @atom:Te_3_d1 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d2-C_Rw-Sn_3_d3 @atom:Te_3_d2 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d3-C_Rw-Sn_3_d3 @atom:Te_3_d3 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d5-C_Rw-Sn_3_d3 @atom:Te_3_d5 @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Na-C_Rw-Sn_3_d3 @atom:Na @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Ca-C_Rw-Sn_3_d3 @atom:Ca @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Fe-C_Rw-Sn_3_d3 @atom:Fe @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Zn-C_Rw-Sn_3_d3 @atom:Zn @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Hw-C_Rw-Sn_3_d3 @atom:H* @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:C_3w-C_Rw-Sn_3_d3 @atom:C_3* @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:C_1w-C_Rw-Sn_3_d3 @atom:C_1* @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:N_3w-C_Rw-Sn_3_d3 @atom:N_3* @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:N_1w-C_Rw-Sn_3_d3 @atom:N_1* @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:O_3w-C_Rw-Sn_3_d3 @atom:O_3* @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:O_1w-C_Rw-Sn_3_d3 @atom:O_1* @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:Fw-C_Rw-Sn_3_d3 @atom:F* @atom:C_R* @atom:Sn_3_d3 @atom:* @dihedral:B_3-C_Rw-Sb_3_d2 @atom:B_3 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Cl-C_Rw-Sb_3_d2 @atom:Cl @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Br-C_Rw-Sb_3_d2 @atom:Br @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:I-C_Rw-Sb_3_d2 @atom:I @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d1-C_Rw-Sb_3_d2 @atom:Al_3_d1 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d2-C_Rw-Sb_3_d2 @atom:Al_3_d2 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Si_3-C_Rw-Sb_3_d2 @atom:Si_3 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d2-C_Rw-Sb_3_d2 @atom:P_3_d2 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d3-C_Rw-Sb_3_d2 @atom:P_3_d3 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d4-C_Rw-Sb_3_d2 @atom:P_3_d4 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:S_3-C_Rw-Sb_3_d2 @atom:S_3 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Ga_3-C_Rw-Sb_3_d2 @atom:Ga_3 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d1-C_Rw-Sb_3_d2 @atom:Ge_3_d1 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d2-C_Rw-Sb_3_d2 @atom:Ge_3_d2 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d3-C_Rw-Sb_3_d2 @atom:Ge_3_d3 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d1-C_Rw-Sb_3_d2 @atom:As_3_d1 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d2-C_Rw-Sb_3_d2 @atom:As_3_d2 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d3-C_Rw-Sb_3_d2 @atom:As_3_d3 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d4-C_Rw-Sb_3_d2 @atom:As_3_d4 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d1-C_Rw-Sb_3_d2 @atom:Se_3_d1 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d2-C_Rw-Sb_3_d2 @atom:Se_3_d2 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d3-C_Rw-Sb_3_d2 @atom:Se_3_d3 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d5-C_Rw-Sb_3_d2 @atom:Se_3_d5 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d1-C_Rw-Sb_3_d2 @atom:In_3_d1 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d2-C_Rw-Sb_3_d2 @atom:In_3_d2 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d2-C_Rw-Sb_3_d2 @atom:Sn_3_d2 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d3-C_Rw-Sb_3_d2 @atom:Sn_3_d3 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d2-C_Rw-Sb_3_d2 @atom:Sb_3_d2 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d3-C_Rw-Sb_3_d2 @atom:Sb_3_d3 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d4-C_Rw-Sb_3_d2 @atom:Sb_3_d4 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d1-C_Rw-Sb_3_d2 @atom:Te_3_d1 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d2-C_Rw-Sb_3_d2 @atom:Te_3_d2 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d3-C_Rw-Sb_3_d2 @atom:Te_3_d3 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d5-C_Rw-Sb_3_d2 @atom:Te_3_d5 @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Na-C_Rw-Sb_3_d2 @atom:Na @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Ca-C_Rw-Sb_3_d2 @atom:Ca @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Fe-C_Rw-Sb_3_d2 @atom:Fe @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Zn-C_Rw-Sb_3_d2 @atom:Zn @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Hw-C_Rw-Sb_3_d2 @atom:H* @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:C_3w-C_Rw-Sb_3_d2 @atom:C_3* @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:C_1w-C_Rw-Sb_3_d2 @atom:C_1* @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:N_3w-C_Rw-Sb_3_d2 @atom:N_3* @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:N_1w-C_Rw-Sb_3_d2 @atom:N_1* @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:O_3w-C_Rw-Sb_3_d2 @atom:O_3* @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:O_1w-C_Rw-Sb_3_d2 @atom:O_1* @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:Fw-C_Rw-Sb_3_d2 @atom:F* @atom:C_R* @atom:Sb_3_d2 @atom:* @dihedral:B_3-C_Rw-Sb_3_d3 @atom:B_3 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Cl-C_Rw-Sb_3_d3 @atom:Cl @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Br-C_Rw-Sb_3_d3 @atom:Br @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:I-C_Rw-Sb_3_d3 @atom:I @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d1-C_Rw-Sb_3_d3 @atom:Al_3_d1 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d2-C_Rw-Sb_3_d3 @atom:Al_3_d2 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Si_3-C_Rw-Sb_3_d3 @atom:Si_3 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d2-C_Rw-Sb_3_d3 @atom:P_3_d2 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d3-C_Rw-Sb_3_d3 @atom:P_3_d3 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d4-C_Rw-Sb_3_d3 @atom:P_3_d4 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:S_3-C_Rw-Sb_3_d3 @atom:S_3 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Ga_3-C_Rw-Sb_3_d3 @atom:Ga_3 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d1-C_Rw-Sb_3_d3 @atom:Ge_3_d1 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d2-C_Rw-Sb_3_d3 @atom:Ge_3_d2 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d3-C_Rw-Sb_3_d3 @atom:Ge_3_d3 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d1-C_Rw-Sb_3_d3 @atom:As_3_d1 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d2-C_Rw-Sb_3_d3 @atom:As_3_d2 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d3-C_Rw-Sb_3_d3 @atom:As_3_d3 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d4-C_Rw-Sb_3_d3 @atom:As_3_d4 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d1-C_Rw-Sb_3_d3 @atom:Se_3_d1 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d2-C_Rw-Sb_3_d3 @atom:Se_3_d2 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d3-C_Rw-Sb_3_d3 @atom:Se_3_d3 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d5-C_Rw-Sb_3_d3 @atom:Se_3_d5 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d1-C_Rw-Sb_3_d3 @atom:In_3_d1 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d2-C_Rw-Sb_3_d3 @atom:In_3_d2 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d2-C_Rw-Sb_3_d3 @atom:Sn_3_d2 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d3-C_Rw-Sb_3_d3 @atom:Sn_3_d3 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d2-C_Rw-Sb_3_d3 @atom:Sb_3_d2 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d3-C_Rw-Sb_3_d3 @atom:Sb_3_d3 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d4-C_Rw-Sb_3_d3 @atom:Sb_3_d4 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d1-C_Rw-Sb_3_d3 @atom:Te_3_d1 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d2-C_Rw-Sb_3_d3 @atom:Te_3_d2 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d3-C_Rw-Sb_3_d3 @atom:Te_3_d3 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d5-C_Rw-Sb_3_d3 @atom:Te_3_d5 @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Na-C_Rw-Sb_3_d3 @atom:Na @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Ca-C_Rw-Sb_3_d3 @atom:Ca @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Fe-C_Rw-Sb_3_d3 @atom:Fe @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Zn-C_Rw-Sb_3_d3 @atom:Zn @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Hw-C_Rw-Sb_3_d3 @atom:H* @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:C_3w-C_Rw-Sb_3_d3 @atom:C_3* @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:C_1w-C_Rw-Sb_3_d3 @atom:C_1* @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:N_3w-C_Rw-Sb_3_d3 @atom:N_3* @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:N_1w-C_Rw-Sb_3_d3 @atom:N_1* @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:O_3w-C_Rw-Sb_3_d3 @atom:O_3* @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:O_1w-C_Rw-Sb_3_d3 @atom:O_1* @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:Fw-C_Rw-Sb_3_d3 @atom:F* @atom:C_R* @atom:Sb_3_d3 @atom:* @dihedral:B_3-C_Rw-Sb_3_d4 @atom:B_3 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Cl-C_Rw-Sb_3_d4 @atom:Cl @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Br-C_Rw-Sb_3_d4 @atom:Br @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:I-C_Rw-Sb_3_d4 @atom:I @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d1-C_Rw-Sb_3_d4 @atom:Al_3_d1 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d2-C_Rw-Sb_3_d4 @atom:Al_3_d2 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Si_3-C_Rw-Sb_3_d4 @atom:Si_3 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d2-C_Rw-Sb_3_d4 @atom:P_3_d2 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d3-C_Rw-Sb_3_d4 @atom:P_3_d3 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d4-C_Rw-Sb_3_d4 @atom:P_3_d4 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:S_3-C_Rw-Sb_3_d4 @atom:S_3 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Ga_3-C_Rw-Sb_3_d4 @atom:Ga_3 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d1-C_Rw-Sb_3_d4 @atom:Ge_3_d1 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d2-C_Rw-Sb_3_d4 @atom:Ge_3_d2 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d3-C_Rw-Sb_3_d4 @atom:Ge_3_d3 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d1-C_Rw-Sb_3_d4 @atom:As_3_d1 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d2-C_Rw-Sb_3_d4 @atom:As_3_d2 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d3-C_Rw-Sb_3_d4 @atom:As_3_d3 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d4-C_Rw-Sb_3_d4 @atom:As_3_d4 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d1-C_Rw-Sb_3_d4 @atom:Se_3_d1 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d2-C_Rw-Sb_3_d4 @atom:Se_3_d2 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d3-C_Rw-Sb_3_d4 @atom:Se_3_d3 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d5-C_Rw-Sb_3_d4 @atom:Se_3_d5 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d1-C_Rw-Sb_3_d4 @atom:In_3_d1 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d2-C_Rw-Sb_3_d4 @atom:In_3_d2 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d2-C_Rw-Sb_3_d4 @atom:Sn_3_d2 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d3-C_Rw-Sb_3_d4 @atom:Sn_3_d3 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d2-C_Rw-Sb_3_d4 @atom:Sb_3_d2 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d3-C_Rw-Sb_3_d4 @atom:Sb_3_d3 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d4-C_Rw-Sb_3_d4 @atom:Sb_3_d4 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d1-C_Rw-Sb_3_d4 @atom:Te_3_d1 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d2-C_Rw-Sb_3_d4 @atom:Te_3_d2 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d3-C_Rw-Sb_3_d4 @atom:Te_3_d3 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d5-C_Rw-Sb_3_d4 @atom:Te_3_d5 @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Na-C_Rw-Sb_3_d4 @atom:Na @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Ca-C_Rw-Sb_3_d4 @atom:Ca @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Fe-C_Rw-Sb_3_d4 @atom:Fe @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Zn-C_Rw-Sb_3_d4 @atom:Zn @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Hw-C_Rw-Sb_3_d4 @atom:H* @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:C_3w-C_Rw-Sb_3_d4 @atom:C_3* @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:C_1w-C_Rw-Sb_3_d4 @atom:C_1* @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:N_3w-C_Rw-Sb_3_d4 @atom:N_3* @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:N_1w-C_Rw-Sb_3_d4 @atom:N_1* @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:O_3w-C_Rw-Sb_3_d4 @atom:O_3* @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:O_1w-C_Rw-Sb_3_d4 @atom:O_1* @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:Fw-C_Rw-Sb_3_d4 @atom:F* @atom:C_R* @atom:Sb_3_d4 @atom:* @dihedral:B_3-C_Rw-Te_3_d1 @atom:B_3 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Cl-C_Rw-Te_3_d1 @atom:Cl @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Br-C_Rw-Te_3_d1 @atom:Br @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:I-C_Rw-Te_3_d1 @atom:I @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d1-C_Rw-Te_3_d1 @atom:Al_3_d1 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d2-C_Rw-Te_3_d1 @atom:Al_3_d2 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Si_3-C_Rw-Te_3_d1 @atom:Si_3 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:P_3_d2-C_Rw-Te_3_d1 @atom:P_3_d2 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:P_3_d3-C_Rw-Te_3_d1 @atom:P_3_d3 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:P_3_d4-C_Rw-Te_3_d1 @atom:P_3_d4 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:S_3-C_Rw-Te_3_d1 @atom:S_3 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Ga_3-C_Rw-Te_3_d1 @atom:Ga_3 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d1-C_Rw-Te_3_d1 @atom:Ge_3_d1 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d2-C_Rw-Te_3_d1 @atom:Ge_3_d2 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d3-C_Rw-Te_3_d1 @atom:Ge_3_d3 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:As_3_d1-C_Rw-Te_3_d1 @atom:As_3_d1 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:As_3_d2-C_Rw-Te_3_d1 @atom:As_3_d2 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:As_3_d3-C_Rw-Te_3_d1 @atom:As_3_d3 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:As_3_d4-C_Rw-Te_3_d1 @atom:As_3_d4 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d1-C_Rw-Te_3_d1 @atom:Se_3_d1 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d2-C_Rw-Te_3_d1 @atom:Se_3_d2 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d3-C_Rw-Te_3_d1 @atom:Se_3_d3 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d5-C_Rw-Te_3_d1 @atom:Se_3_d5 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:In_3_d1-C_Rw-Te_3_d1 @atom:In_3_d1 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:In_3_d2-C_Rw-Te_3_d1 @atom:In_3_d2 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d2-C_Rw-Te_3_d1 @atom:Sn_3_d2 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d3-C_Rw-Te_3_d1 @atom:Sn_3_d3 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d2-C_Rw-Te_3_d1 @atom:Sb_3_d2 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d3-C_Rw-Te_3_d1 @atom:Sb_3_d3 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d4-C_Rw-Te_3_d1 @atom:Sb_3_d4 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d1-C_Rw-Te_3_d1 @atom:Te_3_d1 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d2-C_Rw-Te_3_d1 @atom:Te_3_d2 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d3-C_Rw-Te_3_d1 @atom:Te_3_d3 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d5-C_Rw-Te_3_d1 @atom:Te_3_d5 @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Na-C_Rw-Te_3_d1 @atom:Na @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Ca-C_Rw-Te_3_d1 @atom:Ca @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Fe-C_Rw-Te_3_d1 @atom:Fe @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Zn-C_Rw-Te_3_d1 @atom:Zn @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Hw-C_Rw-Te_3_d1 @atom:H* @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:C_3w-C_Rw-Te_3_d1 @atom:C_3* @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:C_1w-C_Rw-Te_3_d1 @atom:C_1* @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:N_3w-C_Rw-Te_3_d1 @atom:N_3* @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:N_1w-C_Rw-Te_3_d1 @atom:N_1* @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:O_3w-C_Rw-Te_3_d1 @atom:O_3* @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:O_1w-C_Rw-Te_3_d1 @atom:O_1* @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:Fw-C_Rw-Te_3_d1 @atom:F* @atom:C_R* @atom:Te_3_d1 @atom:* @dihedral:B_3-C_Rw-Te_3_d2 @atom:B_3 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Cl-C_Rw-Te_3_d2 @atom:Cl @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Br-C_Rw-Te_3_d2 @atom:Br @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:I-C_Rw-Te_3_d2 @atom:I @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d1-C_Rw-Te_3_d2 @atom:Al_3_d1 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d2-C_Rw-Te_3_d2 @atom:Al_3_d2 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Si_3-C_Rw-Te_3_d2 @atom:Si_3 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:P_3_d2-C_Rw-Te_3_d2 @atom:P_3_d2 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:P_3_d3-C_Rw-Te_3_d2 @atom:P_3_d3 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:P_3_d4-C_Rw-Te_3_d2 @atom:P_3_d4 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:S_3-C_Rw-Te_3_d2 @atom:S_3 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Ga_3-C_Rw-Te_3_d2 @atom:Ga_3 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d1-C_Rw-Te_3_d2 @atom:Ge_3_d1 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d2-C_Rw-Te_3_d2 @atom:Ge_3_d2 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d3-C_Rw-Te_3_d2 @atom:Ge_3_d3 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:As_3_d1-C_Rw-Te_3_d2 @atom:As_3_d1 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:As_3_d2-C_Rw-Te_3_d2 @atom:As_3_d2 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:As_3_d3-C_Rw-Te_3_d2 @atom:As_3_d3 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:As_3_d4-C_Rw-Te_3_d2 @atom:As_3_d4 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d1-C_Rw-Te_3_d2 @atom:Se_3_d1 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d2-C_Rw-Te_3_d2 @atom:Se_3_d2 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d3-C_Rw-Te_3_d2 @atom:Se_3_d3 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d5-C_Rw-Te_3_d2 @atom:Se_3_d5 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:In_3_d1-C_Rw-Te_3_d2 @atom:In_3_d1 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:In_3_d2-C_Rw-Te_3_d2 @atom:In_3_d2 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d2-C_Rw-Te_3_d2 @atom:Sn_3_d2 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d3-C_Rw-Te_3_d2 @atom:Sn_3_d3 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d2-C_Rw-Te_3_d2 @atom:Sb_3_d2 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d3-C_Rw-Te_3_d2 @atom:Sb_3_d3 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d4-C_Rw-Te_3_d2 @atom:Sb_3_d4 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d1-C_Rw-Te_3_d2 @atom:Te_3_d1 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d2-C_Rw-Te_3_d2 @atom:Te_3_d2 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d3-C_Rw-Te_3_d2 @atom:Te_3_d3 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d5-C_Rw-Te_3_d2 @atom:Te_3_d5 @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Na-C_Rw-Te_3_d2 @atom:Na @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Ca-C_Rw-Te_3_d2 @atom:Ca @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Fe-C_Rw-Te_3_d2 @atom:Fe @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Zn-C_Rw-Te_3_d2 @atom:Zn @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Hw-C_Rw-Te_3_d2 @atom:H* @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:C_3w-C_Rw-Te_3_d2 @atom:C_3* @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:C_1w-C_Rw-Te_3_d2 @atom:C_1* @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:N_3w-C_Rw-Te_3_d2 @atom:N_3* @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:N_1w-C_Rw-Te_3_d2 @atom:N_1* @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:O_3w-C_Rw-Te_3_d2 @atom:O_3* @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:O_1w-C_Rw-Te_3_d2 @atom:O_1* @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:Fw-C_Rw-Te_3_d2 @atom:F* @atom:C_R* @atom:Te_3_d2 @atom:* @dihedral:B_3-C_Rw-Te_3_d3 @atom:B_3 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Cl-C_Rw-Te_3_d3 @atom:Cl @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Br-C_Rw-Te_3_d3 @atom:Br @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:I-C_Rw-Te_3_d3 @atom:I @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d1-C_Rw-Te_3_d3 @atom:Al_3_d1 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d2-C_Rw-Te_3_d3 @atom:Al_3_d2 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Si_3-C_Rw-Te_3_d3 @atom:Si_3 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:P_3_d2-C_Rw-Te_3_d3 @atom:P_3_d2 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:P_3_d3-C_Rw-Te_3_d3 @atom:P_3_d3 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:P_3_d4-C_Rw-Te_3_d3 @atom:P_3_d4 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:S_3-C_Rw-Te_3_d3 @atom:S_3 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Ga_3-C_Rw-Te_3_d3 @atom:Ga_3 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d1-C_Rw-Te_3_d3 @atom:Ge_3_d1 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d2-C_Rw-Te_3_d3 @atom:Ge_3_d2 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d3-C_Rw-Te_3_d3 @atom:Ge_3_d3 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:As_3_d1-C_Rw-Te_3_d3 @atom:As_3_d1 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:As_3_d2-C_Rw-Te_3_d3 @atom:As_3_d2 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:As_3_d3-C_Rw-Te_3_d3 @atom:As_3_d3 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:As_3_d4-C_Rw-Te_3_d3 @atom:As_3_d4 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d1-C_Rw-Te_3_d3 @atom:Se_3_d1 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d2-C_Rw-Te_3_d3 @atom:Se_3_d2 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d3-C_Rw-Te_3_d3 @atom:Se_3_d3 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d5-C_Rw-Te_3_d3 @atom:Se_3_d5 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:In_3_d1-C_Rw-Te_3_d3 @atom:In_3_d1 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:In_3_d2-C_Rw-Te_3_d3 @atom:In_3_d2 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d2-C_Rw-Te_3_d3 @atom:Sn_3_d2 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d3-C_Rw-Te_3_d3 @atom:Sn_3_d3 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d2-C_Rw-Te_3_d3 @atom:Sb_3_d2 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d3-C_Rw-Te_3_d3 @atom:Sb_3_d3 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d4-C_Rw-Te_3_d3 @atom:Sb_3_d4 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d1-C_Rw-Te_3_d3 @atom:Te_3_d1 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d2-C_Rw-Te_3_d3 @atom:Te_3_d2 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d3-C_Rw-Te_3_d3 @atom:Te_3_d3 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d5-C_Rw-Te_3_d3 @atom:Te_3_d5 @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Na-C_Rw-Te_3_d3 @atom:Na @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Ca-C_Rw-Te_3_d3 @atom:Ca @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Fe-C_Rw-Te_3_d3 @atom:Fe @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Zn-C_Rw-Te_3_d3 @atom:Zn @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Hw-C_Rw-Te_3_d3 @atom:H* @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:C_3w-C_Rw-Te_3_d3 @atom:C_3* @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:C_1w-C_Rw-Te_3_d3 @atom:C_1* @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:N_3w-C_Rw-Te_3_d3 @atom:N_3* @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:N_1w-C_Rw-Te_3_d3 @atom:N_1* @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:O_3w-C_Rw-Te_3_d3 @atom:O_3* @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:O_1w-C_Rw-Te_3_d3 @atom:O_1* @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:Fw-C_Rw-Te_3_d3 @atom:F* @atom:C_R* @atom:Te_3_d3 @atom:* @dihedral:B_3-C_Rw-Te_3_d5 @atom:B_3 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Cl-C_Rw-Te_3_d5 @atom:Cl @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Br-C_Rw-Te_3_d5 @atom:Br @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:I-C_Rw-Te_3_d5 @atom:I @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d1-C_Rw-Te_3_d5 @atom:Al_3_d1 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d2-C_Rw-Te_3_d5 @atom:Al_3_d2 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Si_3-C_Rw-Te_3_d5 @atom:Si_3 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:P_3_d2-C_Rw-Te_3_d5 @atom:P_3_d2 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:P_3_d3-C_Rw-Te_3_d5 @atom:P_3_d3 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:P_3_d4-C_Rw-Te_3_d5 @atom:P_3_d4 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:S_3-C_Rw-Te_3_d5 @atom:S_3 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Ga_3-C_Rw-Te_3_d5 @atom:Ga_3 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d1-C_Rw-Te_3_d5 @atom:Ge_3_d1 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d2-C_Rw-Te_3_d5 @atom:Ge_3_d2 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d3-C_Rw-Te_3_d5 @atom:Ge_3_d3 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:As_3_d1-C_Rw-Te_3_d5 @atom:As_3_d1 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:As_3_d2-C_Rw-Te_3_d5 @atom:As_3_d2 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:As_3_d3-C_Rw-Te_3_d5 @atom:As_3_d3 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:As_3_d4-C_Rw-Te_3_d5 @atom:As_3_d4 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d1-C_Rw-Te_3_d5 @atom:Se_3_d1 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d2-C_Rw-Te_3_d5 @atom:Se_3_d2 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d3-C_Rw-Te_3_d5 @atom:Se_3_d3 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d5-C_Rw-Te_3_d5 @atom:Se_3_d5 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:In_3_d1-C_Rw-Te_3_d5 @atom:In_3_d1 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:In_3_d2-C_Rw-Te_3_d5 @atom:In_3_d2 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d2-C_Rw-Te_3_d5 @atom:Sn_3_d2 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d3-C_Rw-Te_3_d5 @atom:Sn_3_d3 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d2-C_Rw-Te_3_d5 @atom:Sb_3_d2 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d3-C_Rw-Te_3_d5 @atom:Sb_3_d3 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d4-C_Rw-Te_3_d5 @atom:Sb_3_d4 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d1-C_Rw-Te_3_d5 @atom:Te_3_d1 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d2-C_Rw-Te_3_d5 @atom:Te_3_d2 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d3-C_Rw-Te_3_d5 @atom:Te_3_d3 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d5-C_Rw-Te_3_d5 @atom:Te_3_d5 @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Na-C_Rw-Te_3_d5 @atom:Na @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Ca-C_Rw-Te_3_d5 @atom:Ca @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Fe-C_Rw-Te_3_d5 @atom:Fe @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Zn-C_Rw-Te_3_d5 @atom:Zn @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Hw-C_Rw-Te_3_d5 @atom:H* @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:C_3w-C_Rw-Te_3_d5 @atom:C_3* @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:C_1w-C_Rw-Te_3_d5 @atom:C_1* @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:N_3w-C_Rw-Te_3_d5 @atom:N_3* @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:N_1w-C_Rw-Te_3_d5 @atom:N_1* @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:O_3w-C_Rw-Te_3_d5 @atom:O_3* @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:O_1w-C_Rw-Te_3_d5 @atom:O_1* @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:Fw-C_Rw-Te_3_d5 @atom:F* @atom:C_R* @atom:Te_3_d5 @atom:* @dihedral:B_3-C_Rw-C_3w @atom:B_3 @atom:C_R* @atom:C_3* @atom:* @dihedral:Cl-C_Rw-C_3w @atom:Cl @atom:C_R* @atom:C_3* @atom:* @dihedral:Br-C_Rw-C_3w @atom:Br @atom:C_R* @atom:C_3* @atom:* @dihedral:I-C_Rw-C_3w @atom:I @atom:C_R* @atom:C_3* @atom:* @dihedral:Al_3_d1-C_Rw-C_3w @atom:Al_3_d1 @atom:C_R* @atom:C_3* @atom:* @dihedral:Al_3_d2-C_Rw-C_3w @atom:Al_3_d2 @atom:C_R* @atom:C_3* @atom:* @dihedral:Si_3-C_Rw-C_3w @atom:Si_3 @atom:C_R* @atom:C_3* @atom:* @dihedral:P_3_d2-C_Rw-C_3w @atom:P_3_d2 @atom:C_R* @atom:C_3* @atom:* @dihedral:P_3_d3-C_Rw-C_3w @atom:P_3_d3 @atom:C_R* @atom:C_3* @atom:* @dihedral:P_3_d4-C_Rw-C_3w @atom:P_3_d4 @atom:C_R* @atom:C_3* @atom:* @dihedral:S_3-C_Rw-C_3w @atom:S_3 @atom:C_R* @atom:C_3* @atom:* @dihedral:Ga_3-C_Rw-C_3w @atom:Ga_3 @atom:C_R* @atom:C_3* @atom:* @dihedral:Ge_3_d1-C_Rw-C_3w @atom:Ge_3_d1 @atom:C_R* @atom:C_3* @atom:* @dihedral:Ge_3_d2-C_Rw-C_3w @atom:Ge_3_d2 @atom:C_R* @atom:C_3* @atom:* @dihedral:Ge_3_d3-C_Rw-C_3w @atom:Ge_3_d3 @atom:C_R* @atom:C_3* @atom:* @dihedral:As_3_d1-C_Rw-C_3w @atom:As_3_d1 @atom:C_R* @atom:C_3* @atom:* @dihedral:As_3_d2-C_Rw-C_3w @atom:As_3_d2 @atom:C_R* @atom:C_3* @atom:* @dihedral:As_3_d3-C_Rw-C_3w @atom:As_3_d3 @atom:C_R* @atom:C_3* @atom:* @dihedral:As_3_d4-C_Rw-C_3w @atom:As_3_d4 @atom:C_R* @atom:C_3* @atom:* @dihedral:Se_3_d1-C_Rw-C_3w @atom:Se_3_d1 @atom:C_R* @atom:C_3* @atom:* @dihedral:Se_3_d2-C_Rw-C_3w @atom:Se_3_d2 @atom:C_R* @atom:C_3* @atom:* @dihedral:Se_3_d3-C_Rw-C_3w @atom:Se_3_d3 @atom:C_R* @atom:C_3* @atom:* @dihedral:Se_3_d5-C_Rw-C_3w @atom:Se_3_d5 @atom:C_R* @atom:C_3* @atom:* @dihedral:In_3_d1-C_Rw-C_3w @atom:In_3_d1 @atom:C_R* @atom:C_3* @atom:* @dihedral:In_3_d2-C_Rw-C_3w @atom:In_3_d2 @atom:C_R* @atom:C_3* @atom:* @dihedral:Sn_3_d2-C_Rw-C_3w @atom:Sn_3_d2 @atom:C_R* @atom:C_3* @atom:* @dihedral:Sn_3_d3-C_Rw-C_3w @atom:Sn_3_d3 @atom:C_R* @atom:C_3* @atom:* @dihedral:Sb_3_d2-C_Rw-C_3w @atom:Sb_3_d2 @atom:C_R* @atom:C_3* @atom:* @dihedral:Sb_3_d3-C_Rw-C_3w @atom:Sb_3_d3 @atom:C_R* @atom:C_3* @atom:* @dihedral:Sb_3_d4-C_Rw-C_3w @atom:Sb_3_d4 @atom:C_R* @atom:C_3* @atom:* @dihedral:Te_3_d1-C_Rw-C_3w @atom:Te_3_d1 @atom:C_R* @atom:C_3* @atom:* @dihedral:Te_3_d2-C_Rw-C_3w @atom:Te_3_d2 @atom:C_R* @atom:C_3* @atom:* @dihedral:Te_3_d3-C_Rw-C_3w @atom:Te_3_d3 @atom:C_R* @atom:C_3* @atom:* @dihedral:Te_3_d5-C_Rw-C_3w @atom:Te_3_d5 @atom:C_R* @atom:C_3* @atom:* @dihedral:Na-C_Rw-C_3w @atom:Na @atom:C_R* @atom:C_3* @atom:* @dihedral:Ca-C_Rw-C_3w @atom:Ca @atom:C_R* @atom:C_3* @atom:* @dihedral:Fe-C_Rw-C_3w @atom:Fe @atom:C_R* @atom:C_3* @atom:* @dihedral:Zn-C_Rw-C_3w @atom:Zn @atom:C_R* @atom:C_3* @atom:* @dihedral:Hw-C_Rw-C_3w @atom:H* @atom:C_R* @atom:C_3* @atom:* @dihedral:C_3w-C_Rw-C_3w @atom:C_3* @atom:C_R* @atom:C_3* @atom:* @dihedral:C_1w-C_Rw-C_3w @atom:C_1* @atom:C_R* @atom:C_3* @atom:* @dihedral:N_3w-C_Rw-C_3w @atom:N_3* @atom:C_R* @atom:C_3* @atom:* @dihedral:N_1w-C_Rw-C_3w @atom:N_1* @atom:C_R* @atom:C_3* @atom:* @dihedral:O_3w-C_Rw-C_3w @atom:O_3* @atom:C_R* @atom:C_3* @atom:* @dihedral:O_1w-C_Rw-C_3w @atom:O_1* @atom:C_R* @atom:C_3* @atom:* @dihedral:Fw-C_Rw-C_3w @atom:F* @atom:C_R* @atom:C_3* @atom:* @dihedral:B_3-C_Rw-N_3w @atom:B_3 @atom:C_R* @atom:N_3* @atom:* @dihedral:Cl-C_Rw-N_3w @atom:Cl @atom:C_R* @atom:N_3* @atom:* @dihedral:Br-C_Rw-N_3w @atom:Br @atom:C_R* @atom:N_3* @atom:* @dihedral:I-C_Rw-N_3w @atom:I @atom:C_R* @atom:N_3* @atom:* @dihedral:Al_3_d1-C_Rw-N_3w @atom:Al_3_d1 @atom:C_R* @atom:N_3* @atom:* @dihedral:Al_3_d2-C_Rw-N_3w @atom:Al_3_d2 @atom:C_R* @atom:N_3* @atom:* @dihedral:Si_3-C_Rw-N_3w @atom:Si_3 @atom:C_R* @atom:N_3* @atom:* @dihedral:P_3_d2-C_Rw-N_3w @atom:P_3_d2 @atom:C_R* @atom:N_3* @atom:* @dihedral:P_3_d3-C_Rw-N_3w @atom:P_3_d3 @atom:C_R* @atom:N_3* @atom:* @dihedral:P_3_d4-C_Rw-N_3w @atom:P_3_d4 @atom:C_R* @atom:N_3* @atom:* @dihedral:S_3-C_Rw-N_3w @atom:S_3 @atom:C_R* @atom:N_3* @atom:* @dihedral:Ga_3-C_Rw-N_3w @atom:Ga_3 @atom:C_R* @atom:N_3* @atom:* @dihedral:Ge_3_d1-C_Rw-N_3w @atom:Ge_3_d1 @atom:C_R* @atom:N_3* @atom:* @dihedral:Ge_3_d2-C_Rw-N_3w @atom:Ge_3_d2 @atom:C_R* @atom:N_3* @atom:* @dihedral:Ge_3_d3-C_Rw-N_3w @atom:Ge_3_d3 @atom:C_R* @atom:N_3* @atom:* @dihedral:As_3_d1-C_Rw-N_3w @atom:As_3_d1 @atom:C_R* @atom:N_3* @atom:* @dihedral:As_3_d2-C_Rw-N_3w @atom:As_3_d2 @atom:C_R* @atom:N_3* @atom:* @dihedral:As_3_d3-C_Rw-N_3w @atom:As_3_d3 @atom:C_R* @atom:N_3* @atom:* @dihedral:As_3_d4-C_Rw-N_3w @atom:As_3_d4 @atom:C_R* @atom:N_3* @atom:* @dihedral:Se_3_d1-C_Rw-N_3w @atom:Se_3_d1 @atom:C_R* @atom:N_3* @atom:* @dihedral:Se_3_d2-C_Rw-N_3w @atom:Se_3_d2 @atom:C_R* @atom:N_3* @atom:* @dihedral:Se_3_d3-C_Rw-N_3w @atom:Se_3_d3 @atom:C_R* @atom:N_3* @atom:* @dihedral:Se_3_d5-C_Rw-N_3w @atom:Se_3_d5 @atom:C_R* @atom:N_3* @atom:* @dihedral:In_3_d1-C_Rw-N_3w @atom:In_3_d1 @atom:C_R* @atom:N_3* @atom:* @dihedral:In_3_d2-C_Rw-N_3w @atom:In_3_d2 @atom:C_R* @atom:N_3* @atom:* @dihedral:Sn_3_d2-C_Rw-N_3w @atom:Sn_3_d2 @atom:C_R* @atom:N_3* @atom:* @dihedral:Sn_3_d3-C_Rw-N_3w @atom:Sn_3_d3 @atom:C_R* @atom:N_3* @atom:* @dihedral:Sb_3_d2-C_Rw-N_3w @atom:Sb_3_d2 @atom:C_R* @atom:N_3* @atom:* @dihedral:Sb_3_d3-C_Rw-N_3w @atom:Sb_3_d3 @atom:C_R* @atom:N_3* @atom:* @dihedral:Sb_3_d4-C_Rw-N_3w @atom:Sb_3_d4 @atom:C_R* @atom:N_3* @atom:* @dihedral:Te_3_d1-C_Rw-N_3w @atom:Te_3_d1 @atom:C_R* @atom:N_3* @atom:* @dihedral:Te_3_d2-C_Rw-N_3w @atom:Te_3_d2 @atom:C_R* @atom:N_3* @atom:* @dihedral:Te_3_d3-C_Rw-N_3w @atom:Te_3_d3 @atom:C_R* @atom:N_3* @atom:* @dihedral:Te_3_d5-C_Rw-N_3w @atom:Te_3_d5 @atom:C_R* @atom:N_3* @atom:* @dihedral:Na-C_Rw-N_3w @atom:Na @atom:C_R* @atom:N_3* @atom:* @dihedral:Ca-C_Rw-N_3w @atom:Ca @atom:C_R* @atom:N_3* @atom:* @dihedral:Fe-C_Rw-N_3w @atom:Fe @atom:C_R* @atom:N_3* @atom:* @dihedral:Zn-C_Rw-N_3w @atom:Zn @atom:C_R* @atom:N_3* @atom:* @dihedral:Hw-C_Rw-N_3w @atom:H* @atom:C_R* @atom:N_3* @atom:* @dihedral:C_3w-C_Rw-N_3w @atom:C_3* @atom:C_R* @atom:N_3* @atom:* @dihedral:C_1w-C_Rw-N_3w @atom:C_1* @atom:C_R* @atom:N_3* @atom:* @dihedral:N_3w-C_Rw-N_3w @atom:N_3* @atom:C_R* @atom:N_3* @atom:* @dihedral:N_1w-C_Rw-N_3w @atom:N_1* @atom:C_R* @atom:N_3* @atom:* @dihedral:O_3w-C_Rw-N_3w @atom:O_3* @atom:C_R* @atom:N_3* @atom:* @dihedral:O_1w-C_Rw-N_3w @atom:O_1* @atom:C_R* @atom:N_3* @atom:* @dihedral:Fw-C_Rw-N_3w @atom:F* @atom:C_R* @atom:N_3* @atom:* @dihedral:B_3-C_Rw-O_3w @atom:B_3 @atom:C_R* @atom:O_3* @atom:* @dihedral:Cl-C_Rw-O_3w @atom:Cl @atom:C_R* @atom:O_3* @atom:* @dihedral:Br-C_Rw-O_3w @atom:Br @atom:C_R* @atom:O_3* @atom:* @dihedral:I-C_Rw-O_3w @atom:I @atom:C_R* @atom:O_3* @atom:* @dihedral:Al_3_d1-C_Rw-O_3w @atom:Al_3_d1 @atom:C_R* @atom:O_3* @atom:* @dihedral:Al_3_d2-C_Rw-O_3w @atom:Al_3_d2 @atom:C_R* @atom:O_3* @atom:* @dihedral:Si_3-C_Rw-O_3w @atom:Si_3 @atom:C_R* @atom:O_3* @atom:* @dihedral:P_3_d2-C_Rw-O_3w @atom:P_3_d2 @atom:C_R* @atom:O_3* @atom:* @dihedral:P_3_d3-C_Rw-O_3w @atom:P_3_d3 @atom:C_R* @atom:O_3* @atom:* @dihedral:P_3_d4-C_Rw-O_3w @atom:P_3_d4 @atom:C_R* @atom:O_3* @atom:* @dihedral:S_3-C_Rw-O_3w @atom:S_3 @atom:C_R* @atom:O_3* @atom:* @dihedral:Ga_3-C_Rw-O_3w @atom:Ga_3 @atom:C_R* @atom:O_3* @atom:* @dihedral:Ge_3_d1-C_Rw-O_3w @atom:Ge_3_d1 @atom:C_R* @atom:O_3* @atom:* @dihedral:Ge_3_d2-C_Rw-O_3w @atom:Ge_3_d2 @atom:C_R* @atom:O_3* @atom:* @dihedral:Ge_3_d3-C_Rw-O_3w @atom:Ge_3_d3 @atom:C_R* @atom:O_3* @atom:* @dihedral:As_3_d1-C_Rw-O_3w @atom:As_3_d1 @atom:C_R* @atom:O_3* @atom:* @dihedral:As_3_d2-C_Rw-O_3w @atom:As_3_d2 @atom:C_R* @atom:O_3* @atom:* @dihedral:As_3_d3-C_Rw-O_3w @atom:As_3_d3 @atom:C_R* @atom:O_3* @atom:* @dihedral:As_3_d4-C_Rw-O_3w @atom:As_3_d4 @atom:C_R* @atom:O_3* @atom:* @dihedral:Se_3_d1-C_Rw-O_3w @atom:Se_3_d1 @atom:C_R* @atom:O_3* @atom:* @dihedral:Se_3_d2-C_Rw-O_3w @atom:Se_3_d2 @atom:C_R* @atom:O_3* @atom:* @dihedral:Se_3_d3-C_Rw-O_3w @atom:Se_3_d3 @atom:C_R* @atom:O_3* @atom:* @dihedral:Se_3_d5-C_Rw-O_3w @atom:Se_3_d5 @atom:C_R* @atom:O_3* @atom:* @dihedral:In_3_d1-C_Rw-O_3w @atom:In_3_d1 @atom:C_R* @atom:O_3* @atom:* @dihedral:In_3_d2-C_Rw-O_3w @atom:In_3_d2 @atom:C_R* @atom:O_3* @atom:* @dihedral:Sn_3_d2-C_Rw-O_3w @atom:Sn_3_d2 @atom:C_R* @atom:O_3* @atom:* @dihedral:Sn_3_d3-C_Rw-O_3w @atom:Sn_3_d3 @atom:C_R* @atom:O_3* @atom:* @dihedral:Sb_3_d2-C_Rw-O_3w @atom:Sb_3_d2 @atom:C_R* @atom:O_3* @atom:* @dihedral:Sb_3_d3-C_Rw-O_3w @atom:Sb_3_d3 @atom:C_R* @atom:O_3* @atom:* @dihedral:Sb_3_d4-C_Rw-O_3w @atom:Sb_3_d4 @atom:C_R* @atom:O_3* @atom:* @dihedral:Te_3_d1-C_Rw-O_3w @atom:Te_3_d1 @atom:C_R* @atom:O_3* @atom:* @dihedral:Te_3_d2-C_Rw-O_3w @atom:Te_3_d2 @atom:C_R* @atom:O_3* @atom:* @dihedral:Te_3_d3-C_Rw-O_3w @atom:Te_3_d3 @atom:C_R* @atom:O_3* @atom:* @dihedral:Te_3_d5-C_Rw-O_3w @atom:Te_3_d5 @atom:C_R* @atom:O_3* @atom:* @dihedral:Na-C_Rw-O_3w @atom:Na @atom:C_R* @atom:O_3* @atom:* @dihedral:Ca-C_Rw-O_3w @atom:Ca @atom:C_R* @atom:O_3* @atom:* @dihedral:Fe-C_Rw-O_3w @atom:Fe @atom:C_R* @atom:O_3* @atom:* @dihedral:Zn-C_Rw-O_3w @atom:Zn @atom:C_R* @atom:O_3* @atom:* @dihedral:Hw-C_Rw-O_3w @atom:H* @atom:C_R* @atom:O_3* @atom:* @dihedral:C_3w-C_Rw-O_3w @atom:C_3* @atom:C_R* @atom:O_3* @atom:* @dihedral:C_1w-C_Rw-O_3w @atom:C_1* @atom:C_R* @atom:O_3* @atom:* @dihedral:N_3w-C_Rw-O_3w @atom:N_3* @atom:C_R* @atom:O_3* @atom:* @dihedral:N_1w-C_Rw-O_3w @atom:N_1* @atom:C_R* @atom:O_3* @atom:* @dihedral:O_3w-C_Rw-O_3w @atom:O_3* @atom:C_R* @atom:O_3* @atom:* @dihedral:O_1w-C_Rw-O_3w @atom:O_1* @atom:C_R* @atom:O_3* @atom:* @dihedral:Fw-C_Rw-O_3w @atom:F* @atom:C_R* @atom:O_3* @atom:* @dihedral:B_3-B_2w_d1-B_3 @atom:B_3 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Cl-B_2w_d1-B_3 @atom:Cl @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Br-B_2w_d1-B_3 @atom:Br @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:I-B_2w_d1-B_3 @atom:I @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Al_3_d1-B_2w_d1-B_3 @atom:Al_3_d1 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Al_3_d2-B_2w_d1-B_3 @atom:Al_3_d2 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Si_3-B_2w_d1-B_3 @atom:Si_3 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:P_3_d2-B_2w_d1-B_3 @atom:P_3_d2 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:P_3_d3-B_2w_d1-B_3 @atom:P_3_d3 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:P_3_d4-B_2w_d1-B_3 @atom:P_3_d4 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:S_3-B_2w_d1-B_3 @atom:S_3 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Ga_3-B_2w_d1-B_3 @atom:Ga_3 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Ge_3_d1-B_2w_d1-B_3 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Ge_3_d2-B_2w_d1-B_3 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Ge_3_d3-B_2w_d1-B_3 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:As_3_d1-B_2w_d1-B_3 @atom:As_3_d1 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:As_3_d2-B_2w_d1-B_3 @atom:As_3_d2 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:As_3_d3-B_2w_d1-B_3 @atom:As_3_d3 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:As_3_d4-B_2w_d1-B_3 @atom:As_3_d4 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Se_3_d1-B_2w_d1-B_3 @atom:Se_3_d1 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Se_3_d2-B_2w_d1-B_3 @atom:Se_3_d2 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Se_3_d3-B_2w_d1-B_3 @atom:Se_3_d3 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Se_3_d5-B_2w_d1-B_3 @atom:Se_3_d5 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:In_3_d1-B_2w_d1-B_3 @atom:In_3_d1 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:In_3_d2-B_2w_d1-B_3 @atom:In_3_d2 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Sn_3_d2-B_2w_d1-B_3 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Sn_3_d3-B_2w_d1-B_3 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Sb_3_d2-B_2w_d1-B_3 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Sb_3_d3-B_2w_d1-B_3 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Sb_3_d4-B_2w_d1-B_3 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Te_3_d1-B_2w_d1-B_3 @atom:Te_3_d1 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Te_3_d2-B_2w_d1-B_3 @atom:Te_3_d2 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Te_3_d3-B_2w_d1-B_3 @atom:Te_3_d3 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Te_3_d5-B_2w_d1-B_3 @atom:Te_3_d5 @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Na-B_2w_d1-B_3 @atom:Na @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Ca-B_2w_d1-B_3 @atom:Ca @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Fe-B_2w_d1-B_3 @atom:Fe @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Zn-B_2w_d1-B_3 @atom:Zn @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Hw-B_2w_d1-B_3 @atom:H* @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:C_3w-B_2w_d1-B_3 @atom:C_3* @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:C_1w-B_2w_d1-B_3 @atom:C_1* @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:N_3w-B_2w_d1-B_3 @atom:N_3* @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:N_1w-B_2w_d1-B_3 @atom:N_1* @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:O_3w-B_2w_d1-B_3 @atom:O_3* @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:O_1w-B_2w_d1-B_3 @atom:O_1* @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:Fw-B_2w_d1-B_3 @atom:F* @atom:B_2*_d1 @atom:B_3 @atom:* @dihedral:B_3-B_2w_d1-Al_3_d1 @atom:B_3 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Cl-B_2w_d1-Al_3_d1 @atom:Cl @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Br-B_2w_d1-Al_3_d1 @atom:Br @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:I-B_2w_d1-Al_3_d1 @atom:I @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Al_3_d1-B_2w_d1-Al_3_d1 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Al_3_d2-B_2w_d1-Al_3_d1 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Si_3-B_2w_d1-Al_3_d1 @atom:Si_3 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:P_3_d2-B_2w_d1-Al_3_d1 @atom:P_3_d2 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:P_3_d3-B_2w_d1-Al_3_d1 @atom:P_3_d3 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:P_3_d4-B_2w_d1-Al_3_d1 @atom:P_3_d4 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:S_3-B_2w_d1-Al_3_d1 @atom:S_3 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Ga_3-B_2w_d1-Al_3_d1 @atom:Ga_3 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Al_3_d1 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Al_3_d1 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Al_3_d1 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:As_3_d1-B_2w_d1-Al_3_d1 @atom:As_3_d1 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:As_3_d2-B_2w_d1-Al_3_d1 @atom:As_3_d2 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:As_3_d3-B_2w_d1-Al_3_d1 @atom:As_3_d3 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:As_3_d4-B_2w_d1-Al_3_d1 @atom:As_3_d4 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Se_3_d1-B_2w_d1-Al_3_d1 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Se_3_d2-B_2w_d1-Al_3_d1 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Se_3_d3-B_2w_d1-Al_3_d1 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Se_3_d5-B_2w_d1-Al_3_d1 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:In_3_d1-B_2w_d1-Al_3_d1 @atom:In_3_d1 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:In_3_d2-B_2w_d1-Al_3_d1 @atom:In_3_d2 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Al_3_d1 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Al_3_d1 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Al_3_d1 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Al_3_d1 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Al_3_d1 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Te_3_d1-B_2w_d1-Al_3_d1 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Te_3_d2-B_2w_d1-Al_3_d1 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Te_3_d3-B_2w_d1-Al_3_d1 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Te_3_d5-B_2w_d1-Al_3_d1 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Na-B_2w_d1-Al_3_d1 @atom:Na @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Ca-B_2w_d1-Al_3_d1 @atom:Ca @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Fe-B_2w_d1-Al_3_d1 @atom:Fe @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Zn-B_2w_d1-Al_3_d1 @atom:Zn @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Hw-B_2w_d1-Al_3_d1 @atom:H* @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:C_3w-B_2w_d1-Al_3_d1 @atom:C_3* @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:C_1w-B_2w_d1-Al_3_d1 @atom:C_1* @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:N_3w-B_2w_d1-Al_3_d1 @atom:N_3* @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:N_1w-B_2w_d1-Al_3_d1 @atom:N_1* @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:O_3w-B_2w_d1-Al_3_d1 @atom:O_3* @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:O_1w-B_2w_d1-Al_3_d1 @atom:O_1* @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:Fw-B_2w_d1-Al_3_d1 @atom:F* @atom:B_2*_d1 @atom:Al_3_d1 @atom:* @dihedral:B_3-B_2w_d1-Al_3_d2 @atom:B_3 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Cl-B_2w_d1-Al_3_d2 @atom:Cl @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Br-B_2w_d1-Al_3_d2 @atom:Br @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:I-B_2w_d1-Al_3_d2 @atom:I @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d1-Al_3_d2 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d1-Al_3_d2 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Si_3-B_2w_d1-Al_3_d2 @atom:Si_3 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d1-Al_3_d2 @atom:P_3_d2 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d1-Al_3_d2 @atom:P_3_d3 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d1-Al_3_d2 @atom:P_3_d4 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:S_3-B_2w_d1-Al_3_d2 @atom:S_3 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Ga_3-B_2w_d1-Al_3_d2 @atom:Ga_3 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Al_3_d2 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Al_3_d2 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Al_3_d2 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d1-Al_3_d2 @atom:As_3_d1 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d1-Al_3_d2 @atom:As_3_d2 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d1-Al_3_d2 @atom:As_3_d3 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d1-Al_3_d2 @atom:As_3_d4 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d1-Al_3_d2 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d1-Al_3_d2 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d1-Al_3_d2 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d1-Al_3_d2 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d1-Al_3_d2 @atom:In_3_d1 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d1-Al_3_d2 @atom:In_3_d2 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Al_3_d2 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Al_3_d2 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Al_3_d2 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Al_3_d2 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Al_3_d2 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d1-Al_3_d2 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d1-Al_3_d2 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d1-Al_3_d2 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d1-Al_3_d2 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Na-B_2w_d1-Al_3_d2 @atom:Na @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Ca-B_2w_d1-Al_3_d2 @atom:Ca @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Fe-B_2w_d1-Al_3_d2 @atom:Fe @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Zn-B_2w_d1-Al_3_d2 @atom:Zn @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Hw-B_2w_d1-Al_3_d2 @atom:H* @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:C_3w-B_2w_d1-Al_3_d2 @atom:C_3* @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:C_1w-B_2w_d1-Al_3_d2 @atom:C_1* @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:N_3w-B_2w_d1-Al_3_d2 @atom:N_3* @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:N_1w-B_2w_d1-Al_3_d2 @atom:N_1* @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:O_3w-B_2w_d1-Al_3_d2 @atom:O_3* @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:O_1w-B_2w_d1-Al_3_d2 @atom:O_1* @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:Fw-B_2w_d1-Al_3_d2 @atom:F* @atom:B_2*_d1 @atom:Al_3_d2 @atom:* @dihedral:B_3-B_2w_d1-Si_3 @atom:B_3 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Cl-B_2w_d1-Si_3 @atom:Cl @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Br-B_2w_d1-Si_3 @atom:Br @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:I-B_2w_d1-Si_3 @atom:I @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Al_3_d1-B_2w_d1-Si_3 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Al_3_d2-B_2w_d1-Si_3 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Si_3-B_2w_d1-Si_3 @atom:Si_3 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:P_3_d2-B_2w_d1-Si_3 @atom:P_3_d2 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:P_3_d3-B_2w_d1-Si_3 @atom:P_3_d3 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:P_3_d4-B_2w_d1-Si_3 @atom:P_3_d4 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:S_3-B_2w_d1-Si_3 @atom:S_3 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Ga_3-B_2w_d1-Si_3 @atom:Ga_3 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Si_3 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Si_3 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Si_3 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:As_3_d1-B_2w_d1-Si_3 @atom:As_3_d1 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:As_3_d2-B_2w_d1-Si_3 @atom:As_3_d2 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:As_3_d3-B_2w_d1-Si_3 @atom:As_3_d3 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:As_3_d4-B_2w_d1-Si_3 @atom:As_3_d4 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Se_3_d1-B_2w_d1-Si_3 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Se_3_d2-B_2w_d1-Si_3 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Se_3_d3-B_2w_d1-Si_3 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Se_3_d5-B_2w_d1-Si_3 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:In_3_d1-B_2w_d1-Si_3 @atom:In_3_d1 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:In_3_d2-B_2w_d1-Si_3 @atom:In_3_d2 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Si_3 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Si_3 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Si_3 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Si_3 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Si_3 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Te_3_d1-B_2w_d1-Si_3 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Te_3_d2-B_2w_d1-Si_3 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Te_3_d3-B_2w_d1-Si_3 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Te_3_d5-B_2w_d1-Si_3 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Na-B_2w_d1-Si_3 @atom:Na @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Ca-B_2w_d1-Si_3 @atom:Ca @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Fe-B_2w_d1-Si_3 @atom:Fe @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Zn-B_2w_d1-Si_3 @atom:Zn @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Hw-B_2w_d1-Si_3 @atom:H* @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:C_3w-B_2w_d1-Si_3 @atom:C_3* @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:C_1w-B_2w_d1-Si_3 @atom:C_1* @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:N_3w-B_2w_d1-Si_3 @atom:N_3* @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:N_1w-B_2w_d1-Si_3 @atom:N_1* @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:O_3w-B_2w_d1-Si_3 @atom:O_3* @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:O_1w-B_2w_d1-Si_3 @atom:O_1* @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:Fw-B_2w_d1-Si_3 @atom:F* @atom:B_2*_d1 @atom:Si_3 @atom:* @dihedral:B_3-B_2w_d1-P_3_d2 @atom:B_3 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Cl-B_2w_d1-P_3_d2 @atom:Cl @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Br-B_2w_d1-P_3_d2 @atom:Br @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:I-B_2w_d1-P_3_d2 @atom:I @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d1-P_3_d2 @atom:Al_3_d1 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d1-P_3_d2 @atom:Al_3_d2 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Si_3-B_2w_d1-P_3_d2 @atom:Si_3 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d1-P_3_d2 @atom:P_3_d2 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d1-P_3_d2 @atom:P_3_d3 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d1-P_3_d2 @atom:P_3_d4 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:S_3-B_2w_d1-P_3_d2 @atom:S_3 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Ga_3-B_2w_d1-P_3_d2 @atom:Ga_3 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d1-P_3_d2 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d1-P_3_d2 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d1-P_3_d2 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d1-P_3_d2 @atom:As_3_d1 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d1-P_3_d2 @atom:As_3_d2 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d1-P_3_d2 @atom:As_3_d3 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d1-P_3_d2 @atom:As_3_d4 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d1-P_3_d2 @atom:Se_3_d1 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d1-P_3_d2 @atom:Se_3_d2 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d1-P_3_d2 @atom:Se_3_d3 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d1-P_3_d2 @atom:Se_3_d5 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d1-P_3_d2 @atom:In_3_d1 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d1-P_3_d2 @atom:In_3_d2 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d1-P_3_d2 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d1-P_3_d2 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d1-P_3_d2 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d1-P_3_d2 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d1-P_3_d2 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d1-P_3_d2 @atom:Te_3_d1 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d1-P_3_d2 @atom:Te_3_d2 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d1-P_3_d2 @atom:Te_3_d3 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d1-P_3_d2 @atom:Te_3_d5 @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Na-B_2w_d1-P_3_d2 @atom:Na @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Ca-B_2w_d1-P_3_d2 @atom:Ca @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Fe-B_2w_d1-P_3_d2 @atom:Fe @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Zn-B_2w_d1-P_3_d2 @atom:Zn @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Hw-B_2w_d1-P_3_d2 @atom:H* @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:C_3w-B_2w_d1-P_3_d2 @atom:C_3* @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:C_1w-B_2w_d1-P_3_d2 @atom:C_1* @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:N_3w-B_2w_d1-P_3_d2 @atom:N_3* @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:N_1w-B_2w_d1-P_3_d2 @atom:N_1* @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:O_3w-B_2w_d1-P_3_d2 @atom:O_3* @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:O_1w-B_2w_d1-P_3_d2 @atom:O_1* @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:Fw-B_2w_d1-P_3_d2 @atom:F* @atom:B_2*_d1 @atom:P_3_d2 @atom:* @dihedral:B_3-B_2w_d1-P_3_d3 @atom:B_3 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Cl-B_2w_d1-P_3_d3 @atom:Cl @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Br-B_2w_d1-P_3_d3 @atom:Br @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:I-B_2w_d1-P_3_d3 @atom:I @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Al_3_d1-B_2w_d1-P_3_d3 @atom:Al_3_d1 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Al_3_d2-B_2w_d1-P_3_d3 @atom:Al_3_d2 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Si_3-B_2w_d1-P_3_d3 @atom:Si_3 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:P_3_d2-B_2w_d1-P_3_d3 @atom:P_3_d2 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:P_3_d3-B_2w_d1-P_3_d3 @atom:P_3_d3 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:P_3_d4-B_2w_d1-P_3_d3 @atom:P_3_d4 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:S_3-B_2w_d1-P_3_d3 @atom:S_3 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Ga_3-B_2w_d1-P_3_d3 @atom:Ga_3 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Ge_3_d1-B_2w_d1-P_3_d3 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Ge_3_d2-B_2w_d1-P_3_d3 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Ge_3_d3-B_2w_d1-P_3_d3 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:As_3_d1-B_2w_d1-P_3_d3 @atom:As_3_d1 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:As_3_d2-B_2w_d1-P_3_d3 @atom:As_3_d2 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:As_3_d3-B_2w_d1-P_3_d3 @atom:As_3_d3 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:As_3_d4-B_2w_d1-P_3_d3 @atom:As_3_d4 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Se_3_d1-B_2w_d1-P_3_d3 @atom:Se_3_d1 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Se_3_d2-B_2w_d1-P_3_d3 @atom:Se_3_d2 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Se_3_d3-B_2w_d1-P_3_d3 @atom:Se_3_d3 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Se_3_d5-B_2w_d1-P_3_d3 @atom:Se_3_d5 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:In_3_d1-B_2w_d1-P_3_d3 @atom:In_3_d1 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:In_3_d2-B_2w_d1-P_3_d3 @atom:In_3_d2 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Sn_3_d2-B_2w_d1-P_3_d3 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Sn_3_d3-B_2w_d1-P_3_d3 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Sb_3_d2-B_2w_d1-P_3_d3 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Sb_3_d3-B_2w_d1-P_3_d3 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Sb_3_d4-B_2w_d1-P_3_d3 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Te_3_d1-B_2w_d1-P_3_d3 @atom:Te_3_d1 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Te_3_d2-B_2w_d1-P_3_d3 @atom:Te_3_d2 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Te_3_d3-B_2w_d1-P_3_d3 @atom:Te_3_d3 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Te_3_d5-B_2w_d1-P_3_d3 @atom:Te_3_d5 @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Na-B_2w_d1-P_3_d3 @atom:Na @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Ca-B_2w_d1-P_3_d3 @atom:Ca @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Fe-B_2w_d1-P_3_d3 @atom:Fe @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Zn-B_2w_d1-P_3_d3 @atom:Zn @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Hw-B_2w_d1-P_3_d3 @atom:H* @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:C_3w-B_2w_d1-P_3_d3 @atom:C_3* @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:C_1w-B_2w_d1-P_3_d3 @atom:C_1* @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:N_3w-B_2w_d1-P_3_d3 @atom:N_3* @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:N_1w-B_2w_d1-P_3_d3 @atom:N_1* @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:O_3w-B_2w_d1-P_3_d3 @atom:O_3* @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:O_1w-B_2w_d1-P_3_d3 @atom:O_1* @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:Fw-B_2w_d1-P_3_d3 @atom:F* @atom:B_2*_d1 @atom:P_3_d3 @atom:* @dihedral:B_3-B_2w_d1-P_3_d4 @atom:B_3 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Cl-B_2w_d1-P_3_d4 @atom:Cl @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Br-B_2w_d1-P_3_d4 @atom:Br @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:I-B_2w_d1-P_3_d4 @atom:I @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Al_3_d1-B_2w_d1-P_3_d4 @atom:Al_3_d1 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Al_3_d2-B_2w_d1-P_3_d4 @atom:Al_3_d2 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Si_3-B_2w_d1-P_3_d4 @atom:Si_3 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:P_3_d2-B_2w_d1-P_3_d4 @atom:P_3_d2 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:P_3_d3-B_2w_d1-P_3_d4 @atom:P_3_d3 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:P_3_d4-B_2w_d1-P_3_d4 @atom:P_3_d4 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:S_3-B_2w_d1-P_3_d4 @atom:S_3 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Ga_3-B_2w_d1-P_3_d4 @atom:Ga_3 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Ge_3_d1-B_2w_d1-P_3_d4 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Ge_3_d2-B_2w_d1-P_3_d4 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Ge_3_d3-B_2w_d1-P_3_d4 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:As_3_d1-B_2w_d1-P_3_d4 @atom:As_3_d1 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:As_3_d2-B_2w_d1-P_3_d4 @atom:As_3_d2 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:As_3_d3-B_2w_d1-P_3_d4 @atom:As_3_d3 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:As_3_d4-B_2w_d1-P_3_d4 @atom:As_3_d4 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Se_3_d1-B_2w_d1-P_3_d4 @atom:Se_3_d1 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Se_3_d2-B_2w_d1-P_3_d4 @atom:Se_3_d2 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Se_3_d3-B_2w_d1-P_3_d4 @atom:Se_3_d3 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Se_3_d5-B_2w_d1-P_3_d4 @atom:Se_3_d5 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:In_3_d1-B_2w_d1-P_3_d4 @atom:In_3_d1 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:In_3_d2-B_2w_d1-P_3_d4 @atom:In_3_d2 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Sn_3_d2-B_2w_d1-P_3_d4 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Sn_3_d3-B_2w_d1-P_3_d4 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Sb_3_d2-B_2w_d1-P_3_d4 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Sb_3_d3-B_2w_d1-P_3_d4 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Sb_3_d4-B_2w_d1-P_3_d4 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Te_3_d1-B_2w_d1-P_3_d4 @atom:Te_3_d1 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Te_3_d2-B_2w_d1-P_3_d4 @atom:Te_3_d2 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Te_3_d3-B_2w_d1-P_3_d4 @atom:Te_3_d3 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Te_3_d5-B_2w_d1-P_3_d4 @atom:Te_3_d5 @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Na-B_2w_d1-P_3_d4 @atom:Na @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Ca-B_2w_d1-P_3_d4 @atom:Ca @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Fe-B_2w_d1-P_3_d4 @atom:Fe @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Zn-B_2w_d1-P_3_d4 @atom:Zn @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Hw-B_2w_d1-P_3_d4 @atom:H* @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:C_3w-B_2w_d1-P_3_d4 @atom:C_3* @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:C_1w-B_2w_d1-P_3_d4 @atom:C_1* @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:N_3w-B_2w_d1-P_3_d4 @atom:N_3* @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:N_1w-B_2w_d1-P_3_d4 @atom:N_1* @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:O_3w-B_2w_d1-P_3_d4 @atom:O_3* @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:O_1w-B_2w_d1-P_3_d4 @atom:O_1* @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:Fw-B_2w_d1-P_3_d4 @atom:F* @atom:B_2*_d1 @atom:P_3_d4 @atom:* @dihedral:B_3-B_2w_d1-S_3 @atom:B_3 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Cl-B_2w_d1-S_3 @atom:Cl @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Br-B_2w_d1-S_3 @atom:Br @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:I-B_2w_d1-S_3 @atom:I @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Al_3_d1-B_2w_d1-S_3 @atom:Al_3_d1 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Al_3_d2-B_2w_d1-S_3 @atom:Al_3_d2 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Si_3-B_2w_d1-S_3 @atom:Si_3 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:P_3_d2-B_2w_d1-S_3 @atom:P_3_d2 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:P_3_d3-B_2w_d1-S_3 @atom:P_3_d3 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:P_3_d4-B_2w_d1-S_3 @atom:P_3_d4 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:S_3-B_2w_d1-S_3 @atom:S_3 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Ga_3-B_2w_d1-S_3 @atom:Ga_3 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Ge_3_d1-B_2w_d1-S_3 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Ge_3_d2-B_2w_d1-S_3 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Ge_3_d3-B_2w_d1-S_3 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:As_3_d1-B_2w_d1-S_3 @atom:As_3_d1 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:As_3_d2-B_2w_d1-S_3 @atom:As_3_d2 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:As_3_d3-B_2w_d1-S_3 @atom:As_3_d3 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:As_3_d4-B_2w_d1-S_3 @atom:As_3_d4 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Se_3_d1-B_2w_d1-S_3 @atom:Se_3_d1 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Se_3_d2-B_2w_d1-S_3 @atom:Se_3_d2 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Se_3_d3-B_2w_d1-S_3 @atom:Se_3_d3 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Se_3_d5-B_2w_d1-S_3 @atom:Se_3_d5 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:In_3_d1-B_2w_d1-S_3 @atom:In_3_d1 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:In_3_d2-B_2w_d1-S_3 @atom:In_3_d2 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Sn_3_d2-B_2w_d1-S_3 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Sn_3_d3-B_2w_d1-S_3 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Sb_3_d2-B_2w_d1-S_3 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Sb_3_d3-B_2w_d1-S_3 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Sb_3_d4-B_2w_d1-S_3 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Te_3_d1-B_2w_d1-S_3 @atom:Te_3_d1 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Te_3_d2-B_2w_d1-S_3 @atom:Te_3_d2 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Te_3_d3-B_2w_d1-S_3 @atom:Te_3_d3 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Te_3_d5-B_2w_d1-S_3 @atom:Te_3_d5 @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Na-B_2w_d1-S_3 @atom:Na @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Ca-B_2w_d1-S_3 @atom:Ca @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Fe-B_2w_d1-S_3 @atom:Fe @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Zn-B_2w_d1-S_3 @atom:Zn @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Hw-B_2w_d1-S_3 @atom:H* @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:C_3w-B_2w_d1-S_3 @atom:C_3* @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:C_1w-B_2w_d1-S_3 @atom:C_1* @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:N_3w-B_2w_d1-S_3 @atom:N_3* @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:N_1w-B_2w_d1-S_3 @atom:N_1* @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:O_3w-B_2w_d1-S_3 @atom:O_3* @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:O_1w-B_2w_d1-S_3 @atom:O_1* @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:Fw-B_2w_d1-S_3 @atom:F* @atom:B_2*_d1 @atom:S_3 @atom:* @dihedral:B_3-B_2w_d1-Ga_3 @atom:B_3 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Cl-B_2w_d1-Ga_3 @atom:Cl @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Br-B_2w_d1-Ga_3 @atom:Br @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:I-B_2w_d1-Ga_3 @atom:I @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Al_3_d1-B_2w_d1-Ga_3 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Al_3_d2-B_2w_d1-Ga_3 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Si_3-B_2w_d1-Ga_3 @atom:Si_3 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:P_3_d2-B_2w_d1-Ga_3 @atom:P_3_d2 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:P_3_d3-B_2w_d1-Ga_3 @atom:P_3_d3 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:P_3_d4-B_2w_d1-Ga_3 @atom:P_3_d4 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:S_3-B_2w_d1-Ga_3 @atom:S_3 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Ga_3-B_2w_d1-Ga_3 @atom:Ga_3 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Ga_3 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Ga_3 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Ga_3 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:As_3_d1-B_2w_d1-Ga_3 @atom:As_3_d1 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:As_3_d2-B_2w_d1-Ga_3 @atom:As_3_d2 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:As_3_d3-B_2w_d1-Ga_3 @atom:As_3_d3 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:As_3_d4-B_2w_d1-Ga_3 @atom:As_3_d4 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Se_3_d1-B_2w_d1-Ga_3 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Se_3_d2-B_2w_d1-Ga_3 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Se_3_d3-B_2w_d1-Ga_3 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Se_3_d5-B_2w_d1-Ga_3 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:In_3_d1-B_2w_d1-Ga_3 @atom:In_3_d1 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:In_3_d2-B_2w_d1-Ga_3 @atom:In_3_d2 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Ga_3 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Ga_3 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Ga_3 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Ga_3 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Ga_3 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Te_3_d1-B_2w_d1-Ga_3 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Te_3_d2-B_2w_d1-Ga_3 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Te_3_d3-B_2w_d1-Ga_3 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Te_3_d5-B_2w_d1-Ga_3 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Na-B_2w_d1-Ga_3 @atom:Na @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Ca-B_2w_d1-Ga_3 @atom:Ca @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Fe-B_2w_d1-Ga_3 @atom:Fe @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Zn-B_2w_d1-Ga_3 @atom:Zn @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Hw-B_2w_d1-Ga_3 @atom:H* @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:C_3w-B_2w_d1-Ga_3 @atom:C_3* @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:C_1w-B_2w_d1-Ga_3 @atom:C_1* @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:N_3w-B_2w_d1-Ga_3 @atom:N_3* @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:N_1w-B_2w_d1-Ga_3 @atom:N_1* @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:O_3w-B_2w_d1-Ga_3 @atom:O_3* @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:O_1w-B_2w_d1-Ga_3 @atom:O_1* @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:Fw-B_2w_d1-Ga_3 @atom:F* @atom:B_2*_d1 @atom:Ga_3 @atom:* @dihedral:B_3-B_2w_d1-Ge_3_d1 @atom:B_3 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Cl-B_2w_d1-Ge_3_d1 @atom:Cl @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Br-B_2w_d1-Ge_3_d1 @atom:Br @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:I-B_2w_d1-Ge_3_d1 @atom:I @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d1-B_2w_d1-Ge_3_d1 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d2-B_2w_d1-Ge_3_d1 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Si_3-B_2w_d1-Ge_3_d1 @atom:Si_3 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:P_3_d2-B_2w_d1-Ge_3_d1 @atom:P_3_d2 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:P_3_d3-B_2w_d1-Ge_3_d1 @atom:P_3_d3 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:P_3_d4-B_2w_d1-Ge_3_d1 @atom:P_3_d4 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:S_3-B_2w_d1-Ge_3_d1 @atom:S_3 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Ga_3-B_2w_d1-Ge_3_d1 @atom:Ga_3 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Ge_3_d1 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Ge_3_d1 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Ge_3_d1 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:As_3_d1-B_2w_d1-Ge_3_d1 @atom:As_3_d1 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:As_3_d2-B_2w_d1-Ge_3_d1 @atom:As_3_d2 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:As_3_d3-B_2w_d1-Ge_3_d1 @atom:As_3_d3 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:As_3_d4-B_2w_d1-Ge_3_d1 @atom:As_3_d4 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d1-B_2w_d1-Ge_3_d1 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d2-B_2w_d1-Ge_3_d1 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d3-B_2w_d1-Ge_3_d1 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d5-B_2w_d1-Ge_3_d1 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:In_3_d1-B_2w_d1-Ge_3_d1 @atom:In_3_d1 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:In_3_d2-B_2w_d1-Ge_3_d1 @atom:In_3_d2 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Ge_3_d1 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Ge_3_d1 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Ge_3_d1 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Ge_3_d1 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Ge_3_d1 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d1-B_2w_d1-Ge_3_d1 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d2-B_2w_d1-Ge_3_d1 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d3-B_2w_d1-Ge_3_d1 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d5-B_2w_d1-Ge_3_d1 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Na-B_2w_d1-Ge_3_d1 @atom:Na @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Ca-B_2w_d1-Ge_3_d1 @atom:Ca @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Fe-B_2w_d1-Ge_3_d1 @atom:Fe @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Zn-B_2w_d1-Ge_3_d1 @atom:Zn @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Hw-B_2w_d1-Ge_3_d1 @atom:H* @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:C_3w-B_2w_d1-Ge_3_d1 @atom:C_3* @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:C_1w-B_2w_d1-Ge_3_d1 @atom:C_1* @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:N_3w-B_2w_d1-Ge_3_d1 @atom:N_3* @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:N_1w-B_2w_d1-Ge_3_d1 @atom:N_1* @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:O_3w-B_2w_d1-Ge_3_d1 @atom:O_3* @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:O_1w-B_2w_d1-Ge_3_d1 @atom:O_1* @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:Fw-B_2w_d1-Ge_3_d1 @atom:F* @atom:B_2*_d1 @atom:Ge_3_d1 @atom:* @dihedral:B_3-B_2w_d1-Ge_3_d2 @atom:B_3 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Cl-B_2w_d1-Ge_3_d2 @atom:Cl @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Br-B_2w_d1-Ge_3_d2 @atom:Br @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:I-B_2w_d1-Ge_3_d2 @atom:I @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d1-Ge_3_d2 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d1-Ge_3_d2 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Si_3-B_2w_d1-Ge_3_d2 @atom:Si_3 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d1-Ge_3_d2 @atom:P_3_d2 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d1-Ge_3_d2 @atom:P_3_d3 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d1-Ge_3_d2 @atom:P_3_d4 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:S_3-B_2w_d1-Ge_3_d2 @atom:S_3 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Ga_3-B_2w_d1-Ge_3_d2 @atom:Ga_3 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Ge_3_d2 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Ge_3_d2 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Ge_3_d2 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d1-Ge_3_d2 @atom:As_3_d1 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d1-Ge_3_d2 @atom:As_3_d2 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d1-Ge_3_d2 @atom:As_3_d3 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d1-Ge_3_d2 @atom:As_3_d4 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d1-Ge_3_d2 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d1-Ge_3_d2 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d1-Ge_3_d2 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d1-Ge_3_d2 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d1-Ge_3_d2 @atom:In_3_d1 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d1-Ge_3_d2 @atom:In_3_d2 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Ge_3_d2 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Ge_3_d2 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Ge_3_d2 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Ge_3_d2 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Ge_3_d2 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d1-Ge_3_d2 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d1-Ge_3_d2 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d1-Ge_3_d2 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d1-Ge_3_d2 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Na-B_2w_d1-Ge_3_d2 @atom:Na @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Ca-B_2w_d1-Ge_3_d2 @atom:Ca @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Fe-B_2w_d1-Ge_3_d2 @atom:Fe @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Zn-B_2w_d1-Ge_3_d2 @atom:Zn @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Hw-B_2w_d1-Ge_3_d2 @atom:H* @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:C_3w-B_2w_d1-Ge_3_d2 @atom:C_3* @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:C_1w-B_2w_d1-Ge_3_d2 @atom:C_1* @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:N_3w-B_2w_d1-Ge_3_d2 @atom:N_3* @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:N_1w-B_2w_d1-Ge_3_d2 @atom:N_1* @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:O_3w-B_2w_d1-Ge_3_d2 @atom:O_3* @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:O_1w-B_2w_d1-Ge_3_d2 @atom:O_1* @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:Fw-B_2w_d1-Ge_3_d2 @atom:F* @atom:B_2*_d1 @atom:Ge_3_d2 @atom:* @dihedral:B_3-B_2w_d1-Ge_3_d3 @atom:B_3 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Cl-B_2w_d1-Ge_3_d3 @atom:Cl @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Br-B_2w_d1-Ge_3_d3 @atom:Br @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:I-B_2w_d1-Ge_3_d3 @atom:I @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d1-B_2w_d1-Ge_3_d3 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d2-B_2w_d1-Ge_3_d3 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Si_3-B_2w_d1-Ge_3_d3 @atom:Si_3 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:P_3_d2-B_2w_d1-Ge_3_d3 @atom:P_3_d2 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:P_3_d3-B_2w_d1-Ge_3_d3 @atom:P_3_d3 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:P_3_d4-B_2w_d1-Ge_3_d3 @atom:P_3_d4 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:S_3-B_2w_d1-Ge_3_d3 @atom:S_3 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Ga_3-B_2w_d1-Ge_3_d3 @atom:Ga_3 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Ge_3_d3 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Ge_3_d3 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Ge_3_d3 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:As_3_d1-B_2w_d1-Ge_3_d3 @atom:As_3_d1 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:As_3_d2-B_2w_d1-Ge_3_d3 @atom:As_3_d2 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:As_3_d3-B_2w_d1-Ge_3_d3 @atom:As_3_d3 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:As_3_d4-B_2w_d1-Ge_3_d3 @atom:As_3_d4 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d1-B_2w_d1-Ge_3_d3 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d2-B_2w_d1-Ge_3_d3 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d3-B_2w_d1-Ge_3_d3 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d5-B_2w_d1-Ge_3_d3 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:In_3_d1-B_2w_d1-Ge_3_d3 @atom:In_3_d1 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:In_3_d2-B_2w_d1-Ge_3_d3 @atom:In_3_d2 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Ge_3_d3 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Ge_3_d3 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Ge_3_d3 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Ge_3_d3 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Ge_3_d3 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d1-B_2w_d1-Ge_3_d3 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d2-B_2w_d1-Ge_3_d3 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d3-B_2w_d1-Ge_3_d3 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d5-B_2w_d1-Ge_3_d3 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Na-B_2w_d1-Ge_3_d3 @atom:Na @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Ca-B_2w_d1-Ge_3_d3 @atom:Ca @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Fe-B_2w_d1-Ge_3_d3 @atom:Fe @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Zn-B_2w_d1-Ge_3_d3 @atom:Zn @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Hw-B_2w_d1-Ge_3_d3 @atom:H* @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:C_3w-B_2w_d1-Ge_3_d3 @atom:C_3* @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:C_1w-B_2w_d1-Ge_3_d3 @atom:C_1* @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:N_3w-B_2w_d1-Ge_3_d3 @atom:N_3* @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:N_1w-B_2w_d1-Ge_3_d3 @atom:N_1* @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:O_3w-B_2w_d1-Ge_3_d3 @atom:O_3* @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:O_1w-B_2w_d1-Ge_3_d3 @atom:O_1* @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:Fw-B_2w_d1-Ge_3_d3 @atom:F* @atom:B_2*_d1 @atom:Ge_3_d3 @atom:* @dihedral:B_3-B_2w_d1-As_3_d1 @atom:B_3 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Cl-B_2w_d1-As_3_d1 @atom:Cl @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Br-B_2w_d1-As_3_d1 @atom:Br @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:I-B_2w_d1-As_3_d1 @atom:I @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Al_3_d1-B_2w_d1-As_3_d1 @atom:Al_3_d1 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Al_3_d2-B_2w_d1-As_3_d1 @atom:Al_3_d2 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Si_3-B_2w_d1-As_3_d1 @atom:Si_3 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:P_3_d2-B_2w_d1-As_3_d1 @atom:P_3_d2 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:P_3_d3-B_2w_d1-As_3_d1 @atom:P_3_d3 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:P_3_d4-B_2w_d1-As_3_d1 @atom:P_3_d4 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:S_3-B_2w_d1-As_3_d1 @atom:S_3 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Ga_3-B_2w_d1-As_3_d1 @atom:Ga_3 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Ge_3_d1-B_2w_d1-As_3_d1 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Ge_3_d2-B_2w_d1-As_3_d1 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Ge_3_d3-B_2w_d1-As_3_d1 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:As_3_d1-B_2w_d1-As_3_d1 @atom:As_3_d1 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:As_3_d2-B_2w_d1-As_3_d1 @atom:As_3_d2 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:As_3_d3-B_2w_d1-As_3_d1 @atom:As_3_d3 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:As_3_d4-B_2w_d1-As_3_d1 @atom:As_3_d4 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Se_3_d1-B_2w_d1-As_3_d1 @atom:Se_3_d1 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Se_3_d2-B_2w_d1-As_3_d1 @atom:Se_3_d2 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Se_3_d3-B_2w_d1-As_3_d1 @atom:Se_3_d3 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Se_3_d5-B_2w_d1-As_3_d1 @atom:Se_3_d5 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:In_3_d1-B_2w_d1-As_3_d1 @atom:In_3_d1 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:In_3_d2-B_2w_d1-As_3_d1 @atom:In_3_d2 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Sn_3_d2-B_2w_d1-As_3_d1 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Sn_3_d3-B_2w_d1-As_3_d1 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Sb_3_d2-B_2w_d1-As_3_d1 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Sb_3_d3-B_2w_d1-As_3_d1 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Sb_3_d4-B_2w_d1-As_3_d1 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Te_3_d1-B_2w_d1-As_3_d1 @atom:Te_3_d1 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Te_3_d2-B_2w_d1-As_3_d1 @atom:Te_3_d2 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Te_3_d3-B_2w_d1-As_3_d1 @atom:Te_3_d3 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Te_3_d5-B_2w_d1-As_3_d1 @atom:Te_3_d5 @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Na-B_2w_d1-As_3_d1 @atom:Na @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Ca-B_2w_d1-As_3_d1 @atom:Ca @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Fe-B_2w_d1-As_3_d1 @atom:Fe @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Zn-B_2w_d1-As_3_d1 @atom:Zn @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Hw-B_2w_d1-As_3_d1 @atom:H* @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:C_3w-B_2w_d1-As_3_d1 @atom:C_3* @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:C_1w-B_2w_d1-As_3_d1 @atom:C_1* @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:N_3w-B_2w_d1-As_3_d1 @atom:N_3* @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:N_1w-B_2w_d1-As_3_d1 @atom:N_1* @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:O_3w-B_2w_d1-As_3_d1 @atom:O_3* @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:O_1w-B_2w_d1-As_3_d1 @atom:O_1* @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:Fw-B_2w_d1-As_3_d1 @atom:F* @atom:B_2*_d1 @atom:As_3_d1 @atom:* @dihedral:B_3-B_2w_d1-As_3_d2 @atom:B_3 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Cl-B_2w_d1-As_3_d2 @atom:Cl @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Br-B_2w_d1-As_3_d2 @atom:Br @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:I-B_2w_d1-As_3_d2 @atom:I @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d1-As_3_d2 @atom:Al_3_d1 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d1-As_3_d2 @atom:Al_3_d2 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Si_3-B_2w_d1-As_3_d2 @atom:Si_3 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d1-As_3_d2 @atom:P_3_d2 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d1-As_3_d2 @atom:P_3_d3 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d1-As_3_d2 @atom:P_3_d4 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:S_3-B_2w_d1-As_3_d2 @atom:S_3 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Ga_3-B_2w_d1-As_3_d2 @atom:Ga_3 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d1-As_3_d2 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d1-As_3_d2 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d1-As_3_d2 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d1-As_3_d2 @atom:As_3_d1 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d1-As_3_d2 @atom:As_3_d2 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d1-As_3_d2 @atom:As_3_d3 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d1-As_3_d2 @atom:As_3_d4 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d1-As_3_d2 @atom:Se_3_d1 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d1-As_3_d2 @atom:Se_3_d2 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d1-As_3_d2 @atom:Se_3_d3 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d1-As_3_d2 @atom:Se_3_d5 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d1-As_3_d2 @atom:In_3_d1 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d1-As_3_d2 @atom:In_3_d2 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d1-As_3_d2 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d1-As_3_d2 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d1-As_3_d2 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d1-As_3_d2 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d1-As_3_d2 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d1-As_3_d2 @atom:Te_3_d1 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d1-As_3_d2 @atom:Te_3_d2 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d1-As_3_d2 @atom:Te_3_d3 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d1-As_3_d2 @atom:Te_3_d5 @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Na-B_2w_d1-As_3_d2 @atom:Na @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Ca-B_2w_d1-As_3_d2 @atom:Ca @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Fe-B_2w_d1-As_3_d2 @atom:Fe @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Zn-B_2w_d1-As_3_d2 @atom:Zn @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Hw-B_2w_d1-As_3_d2 @atom:H* @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:C_3w-B_2w_d1-As_3_d2 @atom:C_3* @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:C_1w-B_2w_d1-As_3_d2 @atom:C_1* @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:N_3w-B_2w_d1-As_3_d2 @atom:N_3* @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:N_1w-B_2w_d1-As_3_d2 @atom:N_1* @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:O_3w-B_2w_d1-As_3_d2 @atom:O_3* @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:O_1w-B_2w_d1-As_3_d2 @atom:O_1* @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:Fw-B_2w_d1-As_3_d2 @atom:F* @atom:B_2*_d1 @atom:As_3_d2 @atom:* @dihedral:B_3-B_2w_d1-As_3_d3 @atom:B_3 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Cl-B_2w_d1-As_3_d3 @atom:Cl @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Br-B_2w_d1-As_3_d3 @atom:Br @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:I-B_2w_d1-As_3_d3 @atom:I @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Al_3_d1-B_2w_d1-As_3_d3 @atom:Al_3_d1 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Al_3_d2-B_2w_d1-As_3_d3 @atom:Al_3_d2 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Si_3-B_2w_d1-As_3_d3 @atom:Si_3 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:P_3_d2-B_2w_d1-As_3_d3 @atom:P_3_d2 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:P_3_d3-B_2w_d1-As_3_d3 @atom:P_3_d3 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:P_3_d4-B_2w_d1-As_3_d3 @atom:P_3_d4 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:S_3-B_2w_d1-As_3_d3 @atom:S_3 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Ga_3-B_2w_d1-As_3_d3 @atom:Ga_3 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Ge_3_d1-B_2w_d1-As_3_d3 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Ge_3_d2-B_2w_d1-As_3_d3 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Ge_3_d3-B_2w_d1-As_3_d3 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:As_3_d1-B_2w_d1-As_3_d3 @atom:As_3_d1 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:As_3_d2-B_2w_d1-As_3_d3 @atom:As_3_d2 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:As_3_d3-B_2w_d1-As_3_d3 @atom:As_3_d3 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:As_3_d4-B_2w_d1-As_3_d3 @atom:As_3_d4 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Se_3_d1-B_2w_d1-As_3_d3 @atom:Se_3_d1 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Se_3_d2-B_2w_d1-As_3_d3 @atom:Se_3_d2 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Se_3_d3-B_2w_d1-As_3_d3 @atom:Se_3_d3 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Se_3_d5-B_2w_d1-As_3_d3 @atom:Se_3_d5 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:In_3_d1-B_2w_d1-As_3_d3 @atom:In_3_d1 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:In_3_d2-B_2w_d1-As_3_d3 @atom:In_3_d2 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Sn_3_d2-B_2w_d1-As_3_d3 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Sn_3_d3-B_2w_d1-As_3_d3 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Sb_3_d2-B_2w_d1-As_3_d3 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Sb_3_d3-B_2w_d1-As_3_d3 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Sb_3_d4-B_2w_d1-As_3_d3 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Te_3_d1-B_2w_d1-As_3_d3 @atom:Te_3_d1 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Te_3_d2-B_2w_d1-As_3_d3 @atom:Te_3_d2 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Te_3_d3-B_2w_d1-As_3_d3 @atom:Te_3_d3 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Te_3_d5-B_2w_d1-As_3_d3 @atom:Te_3_d5 @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Na-B_2w_d1-As_3_d3 @atom:Na @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Ca-B_2w_d1-As_3_d3 @atom:Ca @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Fe-B_2w_d1-As_3_d3 @atom:Fe @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Zn-B_2w_d1-As_3_d3 @atom:Zn @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Hw-B_2w_d1-As_3_d3 @atom:H* @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:C_3w-B_2w_d1-As_3_d3 @atom:C_3* @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:C_1w-B_2w_d1-As_3_d3 @atom:C_1* @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:N_3w-B_2w_d1-As_3_d3 @atom:N_3* @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:N_1w-B_2w_d1-As_3_d3 @atom:N_1* @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:O_3w-B_2w_d1-As_3_d3 @atom:O_3* @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:O_1w-B_2w_d1-As_3_d3 @atom:O_1* @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:Fw-B_2w_d1-As_3_d3 @atom:F* @atom:B_2*_d1 @atom:As_3_d3 @atom:* @dihedral:B_3-B_2w_d1-As_3_d4 @atom:B_3 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Cl-B_2w_d1-As_3_d4 @atom:Cl @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Br-B_2w_d1-As_3_d4 @atom:Br @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:I-B_2w_d1-As_3_d4 @atom:I @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Al_3_d1-B_2w_d1-As_3_d4 @atom:Al_3_d1 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Al_3_d2-B_2w_d1-As_3_d4 @atom:Al_3_d2 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Si_3-B_2w_d1-As_3_d4 @atom:Si_3 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:P_3_d2-B_2w_d1-As_3_d4 @atom:P_3_d2 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:P_3_d3-B_2w_d1-As_3_d4 @atom:P_3_d3 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:P_3_d4-B_2w_d1-As_3_d4 @atom:P_3_d4 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:S_3-B_2w_d1-As_3_d4 @atom:S_3 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Ga_3-B_2w_d1-As_3_d4 @atom:Ga_3 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Ge_3_d1-B_2w_d1-As_3_d4 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Ge_3_d2-B_2w_d1-As_3_d4 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Ge_3_d3-B_2w_d1-As_3_d4 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:As_3_d1-B_2w_d1-As_3_d4 @atom:As_3_d1 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:As_3_d2-B_2w_d1-As_3_d4 @atom:As_3_d2 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:As_3_d3-B_2w_d1-As_3_d4 @atom:As_3_d3 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:As_3_d4-B_2w_d1-As_3_d4 @atom:As_3_d4 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Se_3_d1-B_2w_d1-As_3_d4 @atom:Se_3_d1 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Se_3_d2-B_2w_d1-As_3_d4 @atom:Se_3_d2 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Se_3_d3-B_2w_d1-As_3_d4 @atom:Se_3_d3 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Se_3_d5-B_2w_d1-As_3_d4 @atom:Se_3_d5 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:In_3_d1-B_2w_d1-As_3_d4 @atom:In_3_d1 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:In_3_d2-B_2w_d1-As_3_d4 @atom:In_3_d2 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Sn_3_d2-B_2w_d1-As_3_d4 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Sn_3_d3-B_2w_d1-As_3_d4 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Sb_3_d2-B_2w_d1-As_3_d4 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Sb_3_d3-B_2w_d1-As_3_d4 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Sb_3_d4-B_2w_d1-As_3_d4 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Te_3_d1-B_2w_d1-As_3_d4 @atom:Te_3_d1 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Te_3_d2-B_2w_d1-As_3_d4 @atom:Te_3_d2 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Te_3_d3-B_2w_d1-As_3_d4 @atom:Te_3_d3 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Te_3_d5-B_2w_d1-As_3_d4 @atom:Te_3_d5 @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Na-B_2w_d1-As_3_d4 @atom:Na @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Ca-B_2w_d1-As_3_d4 @atom:Ca @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Fe-B_2w_d1-As_3_d4 @atom:Fe @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Zn-B_2w_d1-As_3_d4 @atom:Zn @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Hw-B_2w_d1-As_3_d4 @atom:H* @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:C_3w-B_2w_d1-As_3_d4 @atom:C_3* @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:C_1w-B_2w_d1-As_3_d4 @atom:C_1* @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:N_3w-B_2w_d1-As_3_d4 @atom:N_3* @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:N_1w-B_2w_d1-As_3_d4 @atom:N_1* @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:O_3w-B_2w_d1-As_3_d4 @atom:O_3* @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:O_1w-B_2w_d1-As_3_d4 @atom:O_1* @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:Fw-B_2w_d1-As_3_d4 @atom:F* @atom:B_2*_d1 @atom:As_3_d4 @atom:* @dihedral:B_3-B_2w_d1-Se_3_d1 @atom:B_3 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Cl-B_2w_d1-Se_3_d1 @atom:Cl @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Br-B_2w_d1-Se_3_d1 @atom:Br @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:I-B_2w_d1-Se_3_d1 @atom:I @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Al_3_d1-B_2w_d1-Se_3_d1 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Al_3_d2-B_2w_d1-Se_3_d1 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Si_3-B_2w_d1-Se_3_d1 @atom:Si_3 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:P_3_d2-B_2w_d1-Se_3_d1 @atom:P_3_d2 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:P_3_d3-B_2w_d1-Se_3_d1 @atom:P_3_d3 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:P_3_d4-B_2w_d1-Se_3_d1 @atom:P_3_d4 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:S_3-B_2w_d1-Se_3_d1 @atom:S_3 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Ga_3-B_2w_d1-Se_3_d1 @atom:Ga_3 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Se_3_d1 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Se_3_d1 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Se_3_d1 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:As_3_d1-B_2w_d1-Se_3_d1 @atom:As_3_d1 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:As_3_d2-B_2w_d1-Se_3_d1 @atom:As_3_d2 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:As_3_d3-B_2w_d1-Se_3_d1 @atom:As_3_d3 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:As_3_d4-B_2w_d1-Se_3_d1 @atom:As_3_d4 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Se_3_d1-B_2w_d1-Se_3_d1 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Se_3_d2-B_2w_d1-Se_3_d1 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Se_3_d3-B_2w_d1-Se_3_d1 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Se_3_d5-B_2w_d1-Se_3_d1 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:In_3_d1-B_2w_d1-Se_3_d1 @atom:In_3_d1 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:In_3_d2-B_2w_d1-Se_3_d1 @atom:In_3_d2 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Se_3_d1 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Se_3_d1 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Se_3_d1 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Se_3_d1 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Se_3_d1 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Te_3_d1-B_2w_d1-Se_3_d1 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Te_3_d2-B_2w_d1-Se_3_d1 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Te_3_d3-B_2w_d1-Se_3_d1 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Te_3_d5-B_2w_d1-Se_3_d1 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Na-B_2w_d1-Se_3_d1 @atom:Na @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Ca-B_2w_d1-Se_3_d1 @atom:Ca @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Fe-B_2w_d1-Se_3_d1 @atom:Fe @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Zn-B_2w_d1-Se_3_d1 @atom:Zn @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Hw-B_2w_d1-Se_3_d1 @atom:H* @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:C_3w-B_2w_d1-Se_3_d1 @atom:C_3* @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:C_1w-B_2w_d1-Se_3_d1 @atom:C_1* @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:N_3w-B_2w_d1-Se_3_d1 @atom:N_3* @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:N_1w-B_2w_d1-Se_3_d1 @atom:N_1* @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:O_3w-B_2w_d1-Se_3_d1 @atom:O_3* @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:O_1w-B_2w_d1-Se_3_d1 @atom:O_1* @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:Fw-B_2w_d1-Se_3_d1 @atom:F* @atom:B_2*_d1 @atom:Se_3_d1 @atom:* @dihedral:B_3-B_2w_d1-Se_3_d2 @atom:B_3 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Cl-B_2w_d1-Se_3_d2 @atom:Cl @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Br-B_2w_d1-Se_3_d2 @atom:Br @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:I-B_2w_d1-Se_3_d2 @atom:I @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d1-Se_3_d2 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d1-Se_3_d2 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Si_3-B_2w_d1-Se_3_d2 @atom:Si_3 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d1-Se_3_d2 @atom:P_3_d2 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d1-Se_3_d2 @atom:P_3_d3 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d1-Se_3_d2 @atom:P_3_d4 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:S_3-B_2w_d1-Se_3_d2 @atom:S_3 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Ga_3-B_2w_d1-Se_3_d2 @atom:Ga_3 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Se_3_d2 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Se_3_d2 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Se_3_d2 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d1-Se_3_d2 @atom:As_3_d1 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d1-Se_3_d2 @atom:As_3_d2 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d1-Se_3_d2 @atom:As_3_d3 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d1-Se_3_d2 @atom:As_3_d4 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d1-Se_3_d2 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d1-Se_3_d2 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d1-Se_3_d2 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d1-Se_3_d2 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d1-Se_3_d2 @atom:In_3_d1 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d1-Se_3_d2 @atom:In_3_d2 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Se_3_d2 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Se_3_d2 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Se_3_d2 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Se_3_d2 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Se_3_d2 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d1-Se_3_d2 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d1-Se_3_d2 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d1-Se_3_d2 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d1-Se_3_d2 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Na-B_2w_d1-Se_3_d2 @atom:Na @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Ca-B_2w_d1-Se_3_d2 @atom:Ca @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Fe-B_2w_d1-Se_3_d2 @atom:Fe @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Zn-B_2w_d1-Se_3_d2 @atom:Zn @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Hw-B_2w_d1-Se_3_d2 @atom:H* @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:C_3w-B_2w_d1-Se_3_d2 @atom:C_3* @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:C_1w-B_2w_d1-Se_3_d2 @atom:C_1* @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:N_3w-B_2w_d1-Se_3_d2 @atom:N_3* @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:N_1w-B_2w_d1-Se_3_d2 @atom:N_1* @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:O_3w-B_2w_d1-Se_3_d2 @atom:O_3* @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:O_1w-B_2w_d1-Se_3_d2 @atom:O_1* @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:Fw-B_2w_d1-Se_3_d2 @atom:F* @atom:B_2*_d1 @atom:Se_3_d2 @atom:* @dihedral:B_3-B_2w_d1-Se_3_d3 @atom:B_3 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Cl-B_2w_d1-Se_3_d3 @atom:Cl @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Br-B_2w_d1-Se_3_d3 @atom:Br @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:I-B_2w_d1-Se_3_d3 @atom:I @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Al_3_d1-B_2w_d1-Se_3_d3 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Al_3_d2-B_2w_d1-Se_3_d3 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Si_3-B_2w_d1-Se_3_d3 @atom:Si_3 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:P_3_d2-B_2w_d1-Se_3_d3 @atom:P_3_d2 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:P_3_d3-B_2w_d1-Se_3_d3 @atom:P_3_d3 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:P_3_d4-B_2w_d1-Se_3_d3 @atom:P_3_d4 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:S_3-B_2w_d1-Se_3_d3 @atom:S_3 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Ga_3-B_2w_d1-Se_3_d3 @atom:Ga_3 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Se_3_d3 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Se_3_d3 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Se_3_d3 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:As_3_d1-B_2w_d1-Se_3_d3 @atom:As_3_d1 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:As_3_d2-B_2w_d1-Se_3_d3 @atom:As_3_d2 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:As_3_d3-B_2w_d1-Se_3_d3 @atom:As_3_d3 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:As_3_d4-B_2w_d1-Se_3_d3 @atom:As_3_d4 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Se_3_d1-B_2w_d1-Se_3_d3 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Se_3_d2-B_2w_d1-Se_3_d3 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Se_3_d3-B_2w_d1-Se_3_d3 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Se_3_d5-B_2w_d1-Se_3_d3 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:In_3_d1-B_2w_d1-Se_3_d3 @atom:In_3_d1 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:In_3_d2-B_2w_d1-Se_3_d3 @atom:In_3_d2 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Se_3_d3 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Se_3_d3 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Se_3_d3 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Se_3_d3 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Se_3_d3 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Te_3_d1-B_2w_d1-Se_3_d3 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Te_3_d2-B_2w_d1-Se_3_d3 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Te_3_d3-B_2w_d1-Se_3_d3 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Te_3_d5-B_2w_d1-Se_3_d3 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Na-B_2w_d1-Se_3_d3 @atom:Na @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Ca-B_2w_d1-Se_3_d3 @atom:Ca @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Fe-B_2w_d1-Se_3_d3 @atom:Fe @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Zn-B_2w_d1-Se_3_d3 @atom:Zn @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Hw-B_2w_d1-Se_3_d3 @atom:H* @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:C_3w-B_2w_d1-Se_3_d3 @atom:C_3* @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:C_1w-B_2w_d1-Se_3_d3 @atom:C_1* @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:N_3w-B_2w_d1-Se_3_d3 @atom:N_3* @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:N_1w-B_2w_d1-Se_3_d3 @atom:N_1* @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:O_3w-B_2w_d1-Se_3_d3 @atom:O_3* @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:O_1w-B_2w_d1-Se_3_d3 @atom:O_1* @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:Fw-B_2w_d1-Se_3_d3 @atom:F* @atom:B_2*_d1 @atom:Se_3_d3 @atom:* @dihedral:B_3-B_2w_d1-Se_3_d5 @atom:B_3 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Cl-B_2w_d1-Se_3_d5 @atom:Cl @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Br-B_2w_d1-Se_3_d5 @atom:Br @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:I-B_2w_d1-Se_3_d5 @atom:I @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Al_3_d1-B_2w_d1-Se_3_d5 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Al_3_d2-B_2w_d1-Se_3_d5 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Si_3-B_2w_d1-Se_3_d5 @atom:Si_3 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:P_3_d2-B_2w_d1-Se_3_d5 @atom:P_3_d2 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:P_3_d3-B_2w_d1-Se_3_d5 @atom:P_3_d3 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:P_3_d4-B_2w_d1-Se_3_d5 @atom:P_3_d4 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:S_3-B_2w_d1-Se_3_d5 @atom:S_3 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Ga_3-B_2w_d1-Se_3_d5 @atom:Ga_3 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Se_3_d5 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Se_3_d5 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Se_3_d5 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:As_3_d1-B_2w_d1-Se_3_d5 @atom:As_3_d1 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:As_3_d2-B_2w_d1-Se_3_d5 @atom:As_3_d2 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:As_3_d3-B_2w_d1-Se_3_d5 @atom:As_3_d3 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:As_3_d4-B_2w_d1-Se_3_d5 @atom:As_3_d4 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Se_3_d1-B_2w_d1-Se_3_d5 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Se_3_d2-B_2w_d1-Se_3_d5 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Se_3_d3-B_2w_d1-Se_3_d5 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Se_3_d5-B_2w_d1-Se_3_d5 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:In_3_d1-B_2w_d1-Se_3_d5 @atom:In_3_d1 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:In_3_d2-B_2w_d1-Se_3_d5 @atom:In_3_d2 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Se_3_d5 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Se_3_d5 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Se_3_d5 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Se_3_d5 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Se_3_d5 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Te_3_d1-B_2w_d1-Se_3_d5 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Te_3_d2-B_2w_d1-Se_3_d5 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Te_3_d3-B_2w_d1-Se_3_d5 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Te_3_d5-B_2w_d1-Se_3_d5 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Na-B_2w_d1-Se_3_d5 @atom:Na @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Ca-B_2w_d1-Se_3_d5 @atom:Ca @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Fe-B_2w_d1-Se_3_d5 @atom:Fe @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Zn-B_2w_d1-Se_3_d5 @atom:Zn @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Hw-B_2w_d1-Se_3_d5 @atom:H* @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:C_3w-B_2w_d1-Se_3_d5 @atom:C_3* @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:C_1w-B_2w_d1-Se_3_d5 @atom:C_1* @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:N_3w-B_2w_d1-Se_3_d5 @atom:N_3* @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:N_1w-B_2w_d1-Se_3_d5 @atom:N_1* @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:O_3w-B_2w_d1-Se_3_d5 @atom:O_3* @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:O_1w-B_2w_d1-Se_3_d5 @atom:O_1* @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:Fw-B_2w_d1-Se_3_d5 @atom:F* @atom:B_2*_d1 @atom:Se_3_d5 @atom:* @dihedral:B_3-B_2w_d1-In_3_d1 @atom:B_3 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Cl-B_2w_d1-In_3_d1 @atom:Cl @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Br-B_2w_d1-In_3_d1 @atom:Br @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:I-B_2w_d1-In_3_d1 @atom:I @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Al_3_d1-B_2w_d1-In_3_d1 @atom:Al_3_d1 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Al_3_d2-B_2w_d1-In_3_d1 @atom:Al_3_d2 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Si_3-B_2w_d1-In_3_d1 @atom:Si_3 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:P_3_d2-B_2w_d1-In_3_d1 @atom:P_3_d2 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:P_3_d3-B_2w_d1-In_3_d1 @atom:P_3_d3 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:P_3_d4-B_2w_d1-In_3_d1 @atom:P_3_d4 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:S_3-B_2w_d1-In_3_d1 @atom:S_3 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Ga_3-B_2w_d1-In_3_d1 @atom:Ga_3 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Ge_3_d1-B_2w_d1-In_3_d1 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Ge_3_d2-B_2w_d1-In_3_d1 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Ge_3_d3-B_2w_d1-In_3_d1 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:As_3_d1-B_2w_d1-In_3_d1 @atom:As_3_d1 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:As_3_d2-B_2w_d1-In_3_d1 @atom:As_3_d2 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:As_3_d3-B_2w_d1-In_3_d1 @atom:As_3_d3 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:As_3_d4-B_2w_d1-In_3_d1 @atom:As_3_d4 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Se_3_d1-B_2w_d1-In_3_d1 @atom:Se_3_d1 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Se_3_d2-B_2w_d1-In_3_d1 @atom:Se_3_d2 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Se_3_d3-B_2w_d1-In_3_d1 @atom:Se_3_d3 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Se_3_d5-B_2w_d1-In_3_d1 @atom:Se_3_d5 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:In_3_d1-B_2w_d1-In_3_d1 @atom:In_3_d1 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:In_3_d2-B_2w_d1-In_3_d1 @atom:In_3_d2 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Sn_3_d2-B_2w_d1-In_3_d1 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Sn_3_d3-B_2w_d1-In_3_d1 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Sb_3_d2-B_2w_d1-In_3_d1 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Sb_3_d3-B_2w_d1-In_3_d1 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Sb_3_d4-B_2w_d1-In_3_d1 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Te_3_d1-B_2w_d1-In_3_d1 @atom:Te_3_d1 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Te_3_d2-B_2w_d1-In_3_d1 @atom:Te_3_d2 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Te_3_d3-B_2w_d1-In_3_d1 @atom:Te_3_d3 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Te_3_d5-B_2w_d1-In_3_d1 @atom:Te_3_d5 @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Na-B_2w_d1-In_3_d1 @atom:Na @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Ca-B_2w_d1-In_3_d1 @atom:Ca @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Fe-B_2w_d1-In_3_d1 @atom:Fe @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Zn-B_2w_d1-In_3_d1 @atom:Zn @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Hw-B_2w_d1-In_3_d1 @atom:H* @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:C_3w-B_2w_d1-In_3_d1 @atom:C_3* @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:C_1w-B_2w_d1-In_3_d1 @atom:C_1* @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:N_3w-B_2w_d1-In_3_d1 @atom:N_3* @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:N_1w-B_2w_d1-In_3_d1 @atom:N_1* @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:O_3w-B_2w_d1-In_3_d1 @atom:O_3* @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:O_1w-B_2w_d1-In_3_d1 @atom:O_1* @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:Fw-B_2w_d1-In_3_d1 @atom:F* @atom:B_2*_d1 @atom:In_3_d1 @atom:* @dihedral:B_3-B_2w_d1-In_3_d2 @atom:B_3 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Cl-B_2w_d1-In_3_d2 @atom:Cl @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Br-B_2w_d1-In_3_d2 @atom:Br @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:I-B_2w_d1-In_3_d2 @atom:I @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d1-In_3_d2 @atom:Al_3_d1 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d1-In_3_d2 @atom:Al_3_d2 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Si_3-B_2w_d1-In_3_d2 @atom:Si_3 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d1-In_3_d2 @atom:P_3_d2 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d1-In_3_d2 @atom:P_3_d3 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d1-In_3_d2 @atom:P_3_d4 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:S_3-B_2w_d1-In_3_d2 @atom:S_3 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Ga_3-B_2w_d1-In_3_d2 @atom:Ga_3 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d1-In_3_d2 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d1-In_3_d2 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d1-In_3_d2 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d1-In_3_d2 @atom:As_3_d1 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d1-In_3_d2 @atom:As_3_d2 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d1-In_3_d2 @atom:As_3_d3 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d1-In_3_d2 @atom:As_3_d4 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d1-In_3_d2 @atom:Se_3_d1 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d1-In_3_d2 @atom:Se_3_d2 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d1-In_3_d2 @atom:Se_3_d3 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d1-In_3_d2 @atom:Se_3_d5 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d1-In_3_d2 @atom:In_3_d1 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d1-In_3_d2 @atom:In_3_d2 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d1-In_3_d2 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d1-In_3_d2 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d1-In_3_d2 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d1-In_3_d2 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d1-In_3_d2 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d1-In_3_d2 @atom:Te_3_d1 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d1-In_3_d2 @atom:Te_3_d2 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d1-In_3_d2 @atom:Te_3_d3 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d1-In_3_d2 @atom:Te_3_d5 @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Na-B_2w_d1-In_3_d2 @atom:Na @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Ca-B_2w_d1-In_3_d2 @atom:Ca @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Fe-B_2w_d1-In_3_d2 @atom:Fe @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Zn-B_2w_d1-In_3_d2 @atom:Zn @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Hw-B_2w_d1-In_3_d2 @atom:H* @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:C_3w-B_2w_d1-In_3_d2 @atom:C_3* @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:C_1w-B_2w_d1-In_3_d2 @atom:C_1* @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:N_3w-B_2w_d1-In_3_d2 @atom:N_3* @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:N_1w-B_2w_d1-In_3_d2 @atom:N_1* @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:O_3w-B_2w_d1-In_3_d2 @atom:O_3* @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:O_1w-B_2w_d1-In_3_d2 @atom:O_1* @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:Fw-B_2w_d1-In_3_d2 @atom:F* @atom:B_2*_d1 @atom:In_3_d2 @atom:* @dihedral:B_3-B_2w_d1-Sn_3_d2 @atom:B_3 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Cl-B_2w_d1-Sn_3_d2 @atom:Cl @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Br-B_2w_d1-Sn_3_d2 @atom:Br @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:I-B_2w_d1-Sn_3_d2 @atom:I @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d1-Sn_3_d2 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d1-Sn_3_d2 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Si_3-B_2w_d1-Sn_3_d2 @atom:Si_3 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d1-Sn_3_d2 @atom:P_3_d2 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d1-Sn_3_d2 @atom:P_3_d3 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d1-Sn_3_d2 @atom:P_3_d4 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:S_3-B_2w_d1-Sn_3_d2 @atom:S_3 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Ga_3-B_2w_d1-Sn_3_d2 @atom:Ga_3 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Sn_3_d2 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Sn_3_d2 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Sn_3_d2 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d1-Sn_3_d2 @atom:As_3_d1 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d1-Sn_3_d2 @atom:As_3_d2 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d1-Sn_3_d2 @atom:As_3_d3 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d1-Sn_3_d2 @atom:As_3_d4 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d1-Sn_3_d2 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d1-Sn_3_d2 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d1-Sn_3_d2 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d1-Sn_3_d2 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d1-Sn_3_d2 @atom:In_3_d1 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d1-Sn_3_d2 @atom:In_3_d2 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Sn_3_d2 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Sn_3_d2 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Sn_3_d2 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Sn_3_d2 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Sn_3_d2 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d1-Sn_3_d2 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d1-Sn_3_d2 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d1-Sn_3_d2 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d1-Sn_3_d2 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Na-B_2w_d1-Sn_3_d2 @atom:Na @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Ca-B_2w_d1-Sn_3_d2 @atom:Ca @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Fe-B_2w_d1-Sn_3_d2 @atom:Fe @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Zn-B_2w_d1-Sn_3_d2 @atom:Zn @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Hw-B_2w_d1-Sn_3_d2 @atom:H* @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:C_3w-B_2w_d1-Sn_3_d2 @atom:C_3* @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:C_1w-B_2w_d1-Sn_3_d2 @atom:C_1* @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:N_3w-B_2w_d1-Sn_3_d2 @atom:N_3* @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:N_1w-B_2w_d1-Sn_3_d2 @atom:N_1* @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:O_3w-B_2w_d1-Sn_3_d2 @atom:O_3* @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:O_1w-B_2w_d1-Sn_3_d2 @atom:O_1* @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:Fw-B_2w_d1-Sn_3_d2 @atom:F* @atom:B_2*_d1 @atom:Sn_3_d2 @atom:* @dihedral:B_3-B_2w_d1-Sn_3_d3 @atom:B_3 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Cl-B_2w_d1-Sn_3_d3 @atom:Cl @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Br-B_2w_d1-Sn_3_d3 @atom:Br @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:I-B_2w_d1-Sn_3_d3 @atom:I @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d1-B_2w_d1-Sn_3_d3 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d2-B_2w_d1-Sn_3_d3 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Si_3-B_2w_d1-Sn_3_d3 @atom:Si_3 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:P_3_d2-B_2w_d1-Sn_3_d3 @atom:P_3_d2 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:P_3_d3-B_2w_d1-Sn_3_d3 @atom:P_3_d3 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:P_3_d4-B_2w_d1-Sn_3_d3 @atom:P_3_d4 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:S_3-B_2w_d1-Sn_3_d3 @atom:S_3 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Ga_3-B_2w_d1-Sn_3_d3 @atom:Ga_3 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Sn_3_d3 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Sn_3_d3 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Sn_3_d3 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:As_3_d1-B_2w_d1-Sn_3_d3 @atom:As_3_d1 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:As_3_d2-B_2w_d1-Sn_3_d3 @atom:As_3_d2 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:As_3_d3-B_2w_d1-Sn_3_d3 @atom:As_3_d3 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:As_3_d4-B_2w_d1-Sn_3_d3 @atom:As_3_d4 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d1-B_2w_d1-Sn_3_d3 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d2-B_2w_d1-Sn_3_d3 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d3-B_2w_d1-Sn_3_d3 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d5-B_2w_d1-Sn_3_d3 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:In_3_d1-B_2w_d1-Sn_3_d3 @atom:In_3_d1 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:In_3_d2-B_2w_d1-Sn_3_d3 @atom:In_3_d2 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Sn_3_d3 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Sn_3_d3 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Sn_3_d3 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Sn_3_d3 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Sn_3_d3 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d1-B_2w_d1-Sn_3_d3 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d2-B_2w_d1-Sn_3_d3 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d3-B_2w_d1-Sn_3_d3 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d5-B_2w_d1-Sn_3_d3 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Na-B_2w_d1-Sn_3_d3 @atom:Na @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Ca-B_2w_d1-Sn_3_d3 @atom:Ca @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Fe-B_2w_d1-Sn_3_d3 @atom:Fe @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Zn-B_2w_d1-Sn_3_d3 @atom:Zn @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Hw-B_2w_d1-Sn_3_d3 @atom:H* @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:C_3w-B_2w_d1-Sn_3_d3 @atom:C_3* @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:C_1w-B_2w_d1-Sn_3_d3 @atom:C_1* @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:N_3w-B_2w_d1-Sn_3_d3 @atom:N_3* @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:N_1w-B_2w_d1-Sn_3_d3 @atom:N_1* @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:O_3w-B_2w_d1-Sn_3_d3 @atom:O_3* @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:O_1w-B_2w_d1-Sn_3_d3 @atom:O_1* @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:Fw-B_2w_d1-Sn_3_d3 @atom:F* @atom:B_2*_d1 @atom:Sn_3_d3 @atom:* @dihedral:B_3-B_2w_d1-Sb_3_d2 @atom:B_3 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Cl-B_2w_d1-Sb_3_d2 @atom:Cl @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Br-B_2w_d1-Sb_3_d2 @atom:Br @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:I-B_2w_d1-Sb_3_d2 @atom:I @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d1-Sb_3_d2 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d1-Sb_3_d2 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Si_3-B_2w_d1-Sb_3_d2 @atom:Si_3 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d1-Sb_3_d2 @atom:P_3_d2 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d1-Sb_3_d2 @atom:P_3_d3 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d1-Sb_3_d2 @atom:P_3_d4 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:S_3-B_2w_d1-Sb_3_d2 @atom:S_3 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Ga_3-B_2w_d1-Sb_3_d2 @atom:Ga_3 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Sb_3_d2 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Sb_3_d2 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Sb_3_d2 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d1-Sb_3_d2 @atom:As_3_d1 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d1-Sb_3_d2 @atom:As_3_d2 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d1-Sb_3_d2 @atom:As_3_d3 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d1-Sb_3_d2 @atom:As_3_d4 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d1-Sb_3_d2 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d1-Sb_3_d2 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d1-Sb_3_d2 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d1-Sb_3_d2 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d1-Sb_3_d2 @atom:In_3_d1 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d1-Sb_3_d2 @atom:In_3_d2 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Sb_3_d2 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Sb_3_d2 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Sb_3_d2 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Sb_3_d2 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Sb_3_d2 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d1-Sb_3_d2 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d1-Sb_3_d2 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d1-Sb_3_d2 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d1-Sb_3_d2 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Na-B_2w_d1-Sb_3_d2 @atom:Na @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Ca-B_2w_d1-Sb_3_d2 @atom:Ca @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Fe-B_2w_d1-Sb_3_d2 @atom:Fe @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Zn-B_2w_d1-Sb_3_d2 @atom:Zn @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Hw-B_2w_d1-Sb_3_d2 @atom:H* @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:C_3w-B_2w_d1-Sb_3_d2 @atom:C_3* @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:C_1w-B_2w_d1-Sb_3_d2 @atom:C_1* @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:N_3w-B_2w_d1-Sb_3_d2 @atom:N_3* @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:N_1w-B_2w_d1-Sb_3_d2 @atom:N_1* @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:O_3w-B_2w_d1-Sb_3_d2 @atom:O_3* @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:O_1w-B_2w_d1-Sb_3_d2 @atom:O_1* @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:Fw-B_2w_d1-Sb_3_d2 @atom:F* @atom:B_2*_d1 @atom:Sb_3_d2 @atom:* @dihedral:B_3-B_2w_d1-Sb_3_d3 @atom:B_3 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Cl-B_2w_d1-Sb_3_d3 @atom:Cl @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Br-B_2w_d1-Sb_3_d3 @atom:Br @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:I-B_2w_d1-Sb_3_d3 @atom:I @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d1-B_2w_d1-Sb_3_d3 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d2-B_2w_d1-Sb_3_d3 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Si_3-B_2w_d1-Sb_3_d3 @atom:Si_3 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:P_3_d2-B_2w_d1-Sb_3_d3 @atom:P_3_d2 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:P_3_d3-B_2w_d1-Sb_3_d3 @atom:P_3_d3 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:P_3_d4-B_2w_d1-Sb_3_d3 @atom:P_3_d4 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:S_3-B_2w_d1-Sb_3_d3 @atom:S_3 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Ga_3-B_2w_d1-Sb_3_d3 @atom:Ga_3 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Sb_3_d3 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Sb_3_d3 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Sb_3_d3 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:As_3_d1-B_2w_d1-Sb_3_d3 @atom:As_3_d1 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:As_3_d2-B_2w_d1-Sb_3_d3 @atom:As_3_d2 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:As_3_d3-B_2w_d1-Sb_3_d3 @atom:As_3_d3 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:As_3_d4-B_2w_d1-Sb_3_d3 @atom:As_3_d4 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d1-B_2w_d1-Sb_3_d3 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d2-B_2w_d1-Sb_3_d3 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d3-B_2w_d1-Sb_3_d3 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d5-B_2w_d1-Sb_3_d3 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:In_3_d1-B_2w_d1-Sb_3_d3 @atom:In_3_d1 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:In_3_d2-B_2w_d1-Sb_3_d3 @atom:In_3_d2 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Sb_3_d3 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Sb_3_d3 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Sb_3_d3 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Sb_3_d3 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Sb_3_d3 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d1-B_2w_d1-Sb_3_d3 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d2-B_2w_d1-Sb_3_d3 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d3-B_2w_d1-Sb_3_d3 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d5-B_2w_d1-Sb_3_d3 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Na-B_2w_d1-Sb_3_d3 @atom:Na @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Ca-B_2w_d1-Sb_3_d3 @atom:Ca @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Fe-B_2w_d1-Sb_3_d3 @atom:Fe @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Zn-B_2w_d1-Sb_3_d3 @atom:Zn @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Hw-B_2w_d1-Sb_3_d3 @atom:H* @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:C_3w-B_2w_d1-Sb_3_d3 @atom:C_3* @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:C_1w-B_2w_d1-Sb_3_d3 @atom:C_1* @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:N_3w-B_2w_d1-Sb_3_d3 @atom:N_3* @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:N_1w-B_2w_d1-Sb_3_d3 @atom:N_1* @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:O_3w-B_2w_d1-Sb_3_d3 @atom:O_3* @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:O_1w-B_2w_d1-Sb_3_d3 @atom:O_1* @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:Fw-B_2w_d1-Sb_3_d3 @atom:F* @atom:B_2*_d1 @atom:Sb_3_d3 @atom:* @dihedral:B_3-B_2w_d1-Sb_3_d4 @atom:B_3 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Cl-B_2w_d1-Sb_3_d4 @atom:Cl @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Br-B_2w_d1-Sb_3_d4 @atom:Br @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:I-B_2w_d1-Sb_3_d4 @atom:I @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d1-B_2w_d1-Sb_3_d4 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d2-B_2w_d1-Sb_3_d4 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Si_3-B_2w_d1-Sb_3_d4 @atom:Si_3 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:P_3_d2-B_2w_d1-Sb_3_d4 @atom:P_3_d2 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:P_3_d3-B_2w_d1-Sb_3_d4 @atom:P_3_d3 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:P_3_d4-B_2w_d1-Sb_3_d4 @atom:P_3_d4 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:S_3-B_2w_d1-Sb_3_d4 @atom:S_3 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Ga_3-B_2w_d1-Sb_3_d4 @atom:Ga_3 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Sb_3_d4 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Sb_3_d4 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Sb_3_d4 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:As_3_d1-B_2w_d1-Sb_3_d4 @atom:As_3_d1 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:As_3_d2-B_2w_d1-Sb_3_d4 @atom:As_3_d2 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:As_3_d3-B_2w_d1-Sb_3_d4 @atom:As_3_d3 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:As_3_d4-B_2w_d1-Sb_3_d4 @atom:As_3_d4 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d1-B_2w_d1-Sb_3_d4 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d2-B_2w_d1-Sb_3_d4 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d3-B_2w_d1-Sb_3_d4 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d5-B_2w_d1-Sb_3_d4 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:In_3_d1-B_2w_d1-Sb_3_d4 @atom:In_3_d1 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:In_3_d2-B_2w_d1-Sb_3_d4 @atom:In_3_d2 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Sb_3_d4 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Sb_3_d4 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Sb_3_d4 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Sb_3_d4 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Sb_3_d4 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d1-B_2w_d1-Sb_3_d4 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d2-B_2w_d1-Sb_3_d4 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d3-B_2w_d1-Sb_3_d4 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d5-B_2w_d1-Sb_3_d4 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Na-B_2w_d1-Sb_3_d4 @atom:Na @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Ca-B_2w_d1-Sb_3_d4 @atom:Ca @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Fe-B_2w_d1-Sb_3_d4 @atom:Fe @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Zn-B_2w_d1-Sb_3_d4 @atom:Zn @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Hw-B_2w_d1-Sb_3_d4 @atom:H* @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:C_3w-B_2w_d1-Sb_3_d4 @atom:C_3* @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:C_1w-B_2w_d1-Sb_3_d4 @atom:C_1* @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:N_3w-B_2w_d1-Sb_3_d4 @atom:N_3* @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:N_1w-B_2w_d1-Sb_3_d4 @atom:N_1* @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:O_3w-B_2w_d1-Sb_3_d4 @atom:O_3* @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:O_1w-B_2w_d1-Sb_3_d4 @atom:O_1* @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:Fw-B_2w_d1-Sb_3_d4 @atom:F* @atom:B_2*_d1 @atom:Sb_3_d4 @atom:* @dihedral:B_3-B_2w_d1-Te_3_d1 @atom:B_3 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Cl-B_2w_d1-Te_3_d1 @atom:Cl @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Br-B_2w_d1-Te_3_d1 @atom:Br @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:I-B_2w_d1-Te_3_d1 @atom:I @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Al_3_d1-B_2w_d1-Te_3_d1 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Al_3_d2-B_2w_d1-Te_3_d1 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Si_3-B_2w_d1-Te_3_d1 @atom:Si_3 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:P_3_d2-B_2w_d1-Te_3_d1 @atom:P_3_d2 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:P_3_d3-B_2w_d1-Te_3_d1 @atom:P_3_d3 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:P_3_d4-B_2w_d1-Te_3_d1 @atom:P_3_d4 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:S_3-B_2w_d1-Te_3_d1 @atom:S_3 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Ga_3-B_2w_d1-Te_3_d1 @atom:Ga_3 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Te_3_d1 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Te_3_d1 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Te_3_d1 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:As_3_d1-B_2w_d1-Te_3_d1 @atom:As_3_d1 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:As_3_d2-B_2w_d1-Te_3_d1 @atom:As_3_d2 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:As_3_d3-B_2w_d1-Te_3_d1 @atom:As_3_d3 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:As_3_d4-B_2w_d1-Te_3_d1 @atom:As_3_d4 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Se_3_d1-B_2w_d1-Te_3_d1 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Se_3_d2-B_2w_d1-Te_3_d1 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Se_3_d3-B_2w_d1-Te_3_d1 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Se_3_d5-B_2w_d1-Te_3_d1 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:In_3_d1-B_2w_d1-Te_3_d1 @atom:In_3_d1 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:In_3_d2-B_2w_d1-Te_3_d1 @atom:In_3_d2 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Te_3_d1 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Te_3_d1 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Te_3_d1 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Te_3_d1 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Te_3_d1 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Te_3_d1-B_2w_d1-Te_3_d1 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Te_3_d2-B_2w_d1-Te_3_d1 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Te_3_d3-B_2w_d1-Te_3_d1 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Te_3_d5-B_2w_d1-Te_3_d1 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Na-B_2w_d1-Te_3_d1 @atom:Na @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Ca-B_2w_d1-Te_3_d1 @atom:Ca @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Fe-B_2w_d1-Te_3_d1 @atom:Fe @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Zn-B_2w_d1-Te_3_d1 @atom:Zn @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Hw-B_2w_d1-Te_3_d1 @atom:H* @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:C_3w-B_2w_d1-Te_3_d1 @atom:C_3* @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:C_1w-B_2w_d1-Te_3_d1 @atom:C_1* @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:N_3w-B_2w_d1-Te_3_d1 @atom:N_3* @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:N_1w-B_2w_d1-Te_3_d1 @atom:N_1* @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:O_3w-B_2w_d1-Te_3_d1 @atom:O_3* @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:O_1w-B_2w_d1-Te_3_d1 @atom:O_1* @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:Fw-B_2w_d1-Te_3_d1 @atom:F* @atom:B_2*_d1 @atom:Te_3_d1 @atom:* @dihedral:B_3-B_2w_d1-Te_3_d2 @atom:B_3 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Cl-B_2w_d1-Te_3_d2 @atom:Cl @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Br-B_2w_d1-Te_3_d2 @atom:Br @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:I-B_2w_d1-Te_3_d2 @atom:I @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d1-Te_3_d2 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d1-Te_3_d2 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Si_3-B_2w_d1-Te_3_d2 @atom:Si_3 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d1-Te_3_d2 @atom:P_3_d2 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d1-Te_3_d2 @atom:P_3_d3 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d1-Te_3_d2 @atom:P_3_d4 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:S_3-B_2w_d1-Te_3_d2 @atom:S_3 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Ga_3-B_2w_d1-Te_3_d2 @atom:Ga_3 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Te_3_d2 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Te_3_d2 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Te_3_d2 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d1-Te_3_d2 @atom:As_3_d1 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d1-Te_3_d2 @atom:As_3_d2 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d1-Te_3_d2 @atom:As_3_d3 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d1-Te_3_d2 @atom:As_3_d4 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d1-Te_3_d2 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d1-Te_3_d2 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d1-Te_3_d2 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d1-Te_3_d2 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d1-Te_3_d2 @atom:In_3_d1 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d1-Te_3_d2 @atom:In_3_d2 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Te_3_d2 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Te_3_d2 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Te_3_d2 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Te_3_d2 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Te_3_d2 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d1-Te_3_d2 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d1-Te_3_d2 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d1-Te_3_d2 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d1-Te_3_d2 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Na-B_2w_d1-Te_3_d2 @atom:Na @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Ca-B_2w_d1-Te_3_d2 @atom:Ca @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Fe-B_2w_d1-Te_3_d2 @atom:Fe @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Zn-B_2w_d1-Te_3_d2 @atom:Zn @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Hw-B_2w_d1-Te_3_d2 @atom:H* @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:C_3w-B_2w_d1-Te_3_d2 @atom:C_3* @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:C_1w-B_2w_d1-Te_3_d2 @atom:C_1* @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:N_3w-B_2w_d1-Te_3_d2 @atom:N_3* @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:N_1w-B_2w_d1-Te_3_d2 @atom:N_1* @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:O_3w-B_2w_d1-Te_3_d2 @atom:O_3* @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:O_1w-B_2w_d1-Te_3_d2 @atom:O_1* @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:Fw-B_2w_d1-Te_3_d2 @atom:F* @atom:B_2*_d1 @atom:Te_3_d2 @atom:* @dihedral:B_3-B_2w_d1-Te_3_d3 @atom:B_3 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Cl-B_2w_d1-Te_3_d3 @atom:Cl @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Br-B_2w_d1-Te_3_d3 @atom:Br @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:I-B_2w_d1-Te_3_d3 @atom:I @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Al_3_d1-B_2w_d1-Te_3_d3 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Al_3_d2-B_2w_d1-Te_3_d3 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Si_3-B_2w_d1-Te_3_d3 @atom:Si_3 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:P_3_d2-B_2w_d1-Te_3_d3 @atom:P_3_d2 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:P_3_d3-B_2w_d1-Te_3_d3 @atom:P_3_d3 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:P_3_d4-B_2w_d1-Te_3_d3 @atom:P_3_d4 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:S_3-B_2w_d1-Te_3_d3 @atom:S_3 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Ga_3-B_2w_d1-Te_3_d3 @atom:Ga_3 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Te_3_d3 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Te_3_d3 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Te_3_d3 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:As_3_d1-B_2w_d1-Te_3_d3 @atom:As_3_d1 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:As_3_d2-B_2w_d1-Te_3_d3 @atom:As_3_d2 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:As_3_d3-B_2w_d1-Te_3_d3 @atom:As_3_d3 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:As_3_d4-B_2w_d1-Te_3_d3 @atom:As_3_d4 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Se_3_d1-B_2w_d1-Te_3_d3 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Se_3_d2-B_2w_d1-Te_3_d3 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Se_3_d3-B_2w_d1-Te_3_d3 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Se_3_d5-B_2w_d1-Te_3_d3 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:In_3_d1-B_2w_d1-Te_3_d3 @atom:In_3_d1 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:In_3_d2-B_2w_d1-Te_3_d3 @atom:In_3_d2 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Te_3_d3 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Te_3_d3 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Te_3_d3 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Te_3_d3 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Te_3_d3 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Te_3_d1-B_2w_d1-Te_3_d3 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Te_3_d2-B_2w_d1-Te_3_d3 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Te_3_d3-B_2w_d1-Te_3_d3 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Te_3_d5-B_2w_d1-Te_3_d3 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Na-B_2w_d1-Te_3_d3 @atom:Na @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Ca-B_2w_d1-Te_3_d3 @atom:Ca @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Fe-B_2w_d1-Te_3_d3 @atom:Fe @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Zn-B_2w_d1-Te_3_d3 @atom:Zn @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Hw-B_2w_d1-Te_3_d3 @atom:H* @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:C_3w-B_2w_d1-Te_3_d3 @atom:C_3* @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:C_1w-B_2w_d1-Te_3_d3 @atom:C_1* @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:N_3w-B_2w_d1-Te_3_d3 @atom:N_3* @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:N_1w-B_2w_d1-Te_3_d3 @atom:N_1* @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:O_3w-B_2w_d1-Te_3_d3 @atom:O_3* @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:O_1w-B_2w_d1-Te_3_d3 @atom:O_1* @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:Fw-B_2w_d1-Te_3_d3 @atom:F* @atom:B_2*_d1 @atom:Te_3_d3 @atom:* @dihedral:B_3-B_2w_d1-Te_3_d5 @atom:B_3 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Cl-B_2w_d1-Te_3_d5 @atom:Cl @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Br-B_2w_d1-Te_3_d5 @atom:Br @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:I-B_2w_d1-Te_3_d5 @atom:I @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Al_3_d1-B_2w_d1-Te_3_d5 @atom:Al_3_d1 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Al_3_d2-B_2w_d1-Te_3_d5 @atom:Al_3_d2 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Si_3-B_2w_d1-Te_3_d5 @atom:Si_3 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:P_3_d2-B_2w_d1-Te_3_d5 @atom:P_3_d2 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:P_3_d3-B_2w_d1-Te_3_d5 @atom:P_3_d3 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:P_3_d4-B_2w_d1-Te_3_d5 @atom:P_3_d4 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:S_3-B_2w_d1-Te_3_d5 @atom:S_3 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Ga_3-B_2w_d1-Te_3_d5 @atom:Ga_3 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d1-B_2w_d1-Te_3_d5 @atom:Ge_3_d1 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d2-B_2w_d1-Te_3_d5 @atom:Ge_3_d2 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d3-B_2w_d1-Te_3_d5 @atom:Ge_3_d3 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:As_3_d1-B_2w_d1-Te_3_d5 @atom:As_3_d1 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:As_3_d2-B_2w_d1-Te_3_d5 @atom:As_3_d2 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:As_3_d3-B_2w_d1-Te_3_d5 @atom:As_3_d3 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:As_3_d4-B_2w_d1-Te_3_d5 @atom:As_3_d4 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Se_3_d1-B_2w_d1-Te_3_d5 @atom:Se_3_d1 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Se_3_d2-B_2w_d1-Te_3_d5 @atom:Se_3_d2 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Se_3_d3-B_2w_d1-Te_3_d5 @atom:Se_3_d3 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Se_3_d5-B_2w_d1-Te_3_d5 @atom:Se_3_d5 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:In_3_d1-B_2w_d1-Te_3_d5 @atom:In_3_d1 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:In_3_d2-B_2w_d1-Te_3_d5 @atom:In_3_d2 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d2-B_2w_d1-Te_3_d5 @atom:Sn_3_d2 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d3-B_2w_d1-Te_3_d5 @atom:Sn_3_d3 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d2-B_2w_d1-Te_3_d5 @atom:Sb_3_d2 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d3-B_2w_d1-Te_3_d5 @atom:Sb_3_d3 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d4-B_2w_d1-Te_3_d5 @atom:Sb_3_d4 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Te_3_d1-B_2w_d1-Te_3_d5 @atom:Te_3_d1 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Te_3_d2-B_2w_d1-Te_3_d5 @atom:Te_3_d2 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Te_3_d3-B_2w_d1-Te_3_d5 @atom:Te_3_d3 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Te_3_d5-B_2w_d1-Te_3_d5 @atom:Te_3_d5 @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Na-B_2w_d1-Te_3_d5 @atom:Na @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Ca-B_2w_d1-Te_3_d5 @atom:Ca @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Fe-B_2w_d1-Te_3_d5 @atom:Fe @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Zn-B_2w_d1-Te_3_d5 @atom:Zn @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Hw-B_2w_d1-Te_3_d5 @atom:H* @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:C_3w-B_2w_d1-Te_3_d5 @atom:C_3* @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:C_1w-B_2w_d1-Te_3_d5 @atom:C_1* @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:N_3w-B_2w_d1-Te_3_d5 @atom:N_3* @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:N_1w-B_2w_d1-Te_3_d5 @atom:N_1* @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:O_3w-B_2w_d1-Te_3_d5 @atom:O_3* @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:O_1w-B_2w_d1-Te_3_d5 @atom:O_1* @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:Fw-B_2w_d1-Te_3_d5 @atom:F* @atom:B_2*_d1 @atom:Te_3_d5 @atom:* @dihedral:B_3-B_2w_d1-C_3w @atom:B_3 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Cl-B_2w_d1-C_3w @atom:Cl @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Br-B_2w_d1-C_3w @atom:Br @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:I-B_2w_d1-C_3w @atom:I @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Al_3_d1-B_2w_d1-C_3w @atom:Al_3_d1 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Al_3_d2-B_2w_d1-C_3w @atom:Al_3_d2 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Si_3-B_2w_d1-C_3w @atom:Si_3 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:P_3_d2-B_2w_d1-C_3w @atom:P_3_d2 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:P_3_d3-B_2w_d1-C_3w @atom:P_3_d3 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:P_3_d4-B_2w_d1-C_3w @atom:P_3_d4 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:S_3-B_2w_d1-C_3w @atom:S_3 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Ga_3-B_2w_d1-C_3w @atom:Ga_3 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Ge_3_d1-B_2w_d1-C_3w @atom:Ge_3_d1 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Ge_3_d2-B_2w_d1-C_3w @atom:Ge_3_d2 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Ge_3_d3-B_2w_d1-C_3w @atom:Ge_3_d3 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:As_3_d1-B_2w_d1-C_3w @atom:As_3_d1 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:As_3_d2-B_2w_d1-C_3w @atom:As_3_d2 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:As_3_d3-B_2w_d1-C_3w @atom:As_3_d3 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:As_3_d4-B_2w_d1-C_3w @atom:As_3_d4 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Se_3_d1-B_2w_d1-C_3w @atom:Se_3_d1 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Se_3_d2-B_2w_d1-C_3w @atom:Se_3_d2 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Se_3_d3-B_2w_d1-C_3w @atom:Se_3_d3 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Se_3_d5-B_2w_d1-C_3w @atom:Se_3_d5 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:In_3_d1-B_2w_d1-C_3w @atom:In_3_d1 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:In_3_d2-B_2w_d1-C_3w @atom:In_3_d2 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Sn_3_d2-B_2w_d1-C_3w @atom:Sn_3_d2 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Sn_3_d3-B_2w_d1-C_3w @atom:Sn_3_d3 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Sb_3_d2-B_2w_d1-C_3w @atom:Sb_3_d2 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Sb_3_d3-B_2w_d1-C_3w @atom:Sb_3_d3 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Sb_3_d4-B_2w_d1-C_3w @atom:Sb_3_d4 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Te_3_d1-B_2w_d1-C_3w @atom:Te_3_d1 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Te_3_d2-B_2w_d1-C_3w @atom:Te_3_d2 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Te_3_d3-B_2w_d1-C_3w @atom:Te_3_d3 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Te_3_d5-B_2w_d1-C_3w @atom:Te_3_d5 @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Na-B_2w_d1-C_3w @atom:Na @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Ca-B_2w_d1-C_3w @atom:Ca @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Fe-B_2w_d1-C_3w @atom:Fe @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Zn-B_2w_d1-C_3w @atom:Zn @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Hw-B_2w_d1-C_3w @atom:H* @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:C_3w-B_2w_d1-C_3w @atom:C_3* @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:C_1w-B_2w_d1-C_3w @atom:C_1* @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:N_3w-B_2w_d1-C_3w @atom:N_3* @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:N_1w-B_2w_d1-C_3w @atom:N_1* @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:O_3w-B_2w_d1-C_3w @atom:O_3* @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:O_1w-B_2w_d1-C_3w @atom:O_1* @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:Fw-B_2w_d1-C_3w @atom:F* @atom:B_2*_d1 @atom:C_3* @atom:* @dihedral:B_3-B_2w_d1-N_3w @atom:B_3 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Cl-B_2w_d1-N_3w @atom:Cl @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Br-B_2w_d1-N_3w @atom:Br @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:I-B_2w_d1-N_3w @atom:I @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Al_3_d1-B_2w_d1-N_3w @atom:Al_3_d1 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Al_3_d2-B_2w_d1-N_3w @atom:Al_3_d2 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Si_3-B_2w_d1-N_3w @atom:Si_3 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:P_3_d2-B_2w_d1-N_3w @atom:P_3_d2 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:P_3_d3-B_2w_d1-N_3w @atom:P_3_d3 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:P_3_d4-B_2w_d1-N_3w @atom:P_3_d4 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:S_3-B_2w_d1-N_3w @atom:S_3 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Ga_3-B_2w_d1-N_3w @atom:Ga_3 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Ge_3_d1-B_2w_d1-N_3w @atom:Ge_3_d1 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Ge_3_d2-B_2w_d1-N_3w @atom:Ge_3_d2 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Ge_3_d3-B_2w_d1-N_3w @atom:Ge_3_d3 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:As_3_d1-B_2w_d1-N_3w @atom:As_3_d1 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:As_3_d2-B_2w_d1-N_3w @atom:As_3_d2 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:As_3_d3-B_2w_d1-N_3w @atom:As_3_d3 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:As_3_d4-B_2w_d1-N_3w @atom:As_3_d4 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Se_3_d1-B_2w_d1-N_3w @atom:Se_3_d1 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Se_3_d2-B_2w_d1-N_3w @atom:Se_3_d2 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Se_3_d3-B_2w_d1-N_3w @atom:Se_3_d3 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Se_3_d5-B_2w_d1-N_3w @atom:Se_3_d5 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:In_3_d1-B_2w_d1-N_3w @atom:In_3_d1 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:In_3_d2-B_2w_d1-N_3w @atom:In_3_d2 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Sn_3_d2-B_2w_d1-N_3w @atom:Sn_3_d2 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Sn_3_d3-B_2w_d1-N_3w @atom:Sn_3_d3 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Sb_3_d2-B_2w_d1-N_3w @atom:Sb_3_d2 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Sb_3_d3-B_2w_d1-N_3w @atom:Sb_3_d3 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Sb_3_d4-B_2w_d1-N_3w @atom:Sb_3_d4 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Te_3_d1-B_2w_d1-N_3w @atom:Te_3_d1 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Te_3_d2-B_2w_d1-N_3w @atom:Te_3_d2 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Te_3_d3-B_2w_d1-N_3w @atom:Te_3_d3 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Te_3_d5-B_2w_d1-N_3w @atom:Te_3_d5 @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Na-B_2w_d1-N_3w @atom:Na @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Ca-B_2w_d1-N_3w @atom:Ca @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Fe-B_2w_d1-N_3w @atom:Fe @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Zn-B_2w_d1-N_3w @atom:Zn @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Hw-B_2w_d1-N_3w @atom:H* @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:C_3w-B_2w_d1-N_3w @atom:C_3* @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:C_1w-B_2w_d1-N_3w @atom:C_1* @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:N_3w-B_2w_d1-N_3w @atom:N_3* @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:N_1w-B_2w_d1-N_3w @atom:N_1* @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:O_3w-B_2w_d1-N_3w @atom:O_3* @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:O_1w-B_2w_d1-N_3w @atom:O_1* @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:Fw-B_2w_d1-N_3w @atom:F* @atom:B_2*_d1 @atom:N_3* @atom:* @dihedral:B_3-B_2w_d1-O_3w @atom:B_3 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Cl-B_2w_d1-O_3w @atom:Cl @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Br-B_2w_d1-O_3w @atom:Br @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:I-B_2w_d1-O_3w @atom:I @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Al_3_d1-B_2w_d1-O_3w @atom:Al_3_d1 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Al_3_d2-B_2w_d1-O_3w @atom:Al_3_d2 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Si_3-B_2w_d1-O_3w @atom:Si_3 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:P_3_d2-B_2w_d1-O_3w @atom:P_3_d2 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:P_3_d3-B_2w_d1-O_3w @atom:P_3_d3 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:P_3_d4-B_2w_d1-O_3w @atom:P_3_d4 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:S_3-B_2w_d1-O_3w @atom:S_3 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Ga_3-B_2w_d1-O_3w @atom:Ga_3 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Ge_3_d1-B_2w_d1-O_3w @atom:Ge_3_d1 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Ge_3_d2-B_2w_d1-O_3w @atom:Ge_3_d2 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Ge_3_d3-B_2w_d1-O_3w @atom:Ge_3_d3 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:As_3_d1-B_2w_d1-O_3w @atom:As_3_d1 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:As_3_d2-B_2w_d1-O_3w @atom:As_3_d2 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:As_3_d3-B_2w_d1-O_3w @atom:As_3_d3 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:As_3_d4-B_2w_d1-O_3w @atom:As_3_d4 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Se_3_d1-B_2w_d1-O_3w @atom:Se_3_d1 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Se_3_d2-B_2w_d1-O_3w @atom:Se_3_d2 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Se_3_d3-B_2w_d1-O_3w @atom:Se_3_d3 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Se_3_d5-B_2w_d1-O_3w @atom:Se_3_d5 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:In_3_d1-B_2w_d1-O_3w @atom:In_3_d1 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:In_3_d2-B_2w_d1-O_3w @atom:In_3_d2 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Sn_3_d2-B_2w_d1-O_3w @atom:Sn_3_d2 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Sn_3_d3-B_2w_d1-O_3w @atom:Sn_3_d3 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Sb_3_d2-B_2w_d1-O_3w @atom:Sb_3_d2 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Sb_3_d3-B_2w_d1-O_3w @atom:Sb_3_d3 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Sb_3_d4-B_2w_d1-O_3w @atom:Sb_3_d4 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Te_3_d1-B_2w_d1-O_3w @atom:Te_3_d1 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Te_3_d2-B_2w_d1-O_3w @atom:Te_3_d2 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Te_3_d3-B_2w_d1-O_3w @atom:Te_3_d3 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Te_3_d5-B_2w_d1-O_3w @atom:Te_3_d5 @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Na-B_2w_d1-O_3w @atom:Na @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Ca-B_2w_d1-O_3w @atom:Ca @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Fe-B_2w_d1-O_3w @atom:Fe @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Zn-B_2w_d1-O_3w @atom:Zn @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Hw-B_2w_d1-O_3w @atom:H* @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:C_3w-B_2w_d1-O_3w @atom:C_3* @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:C_1w-B_2w_d1-O_3w @atom:C_1* @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:N_3w-B_2w_d1-O_3w @atom:N_3* @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:N_1w-B_2w_d1-O_3w @atom:N_1* @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:O_3w-B_2w_d1-O_3w @atom:O_3* @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:O_1w-B_2w_d1-O_3w @atom:O_1* @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:Fw-B_2w_d1-O_3w @atom:F* @atom:B_2*_d1 @atom:O_3* @atom:* @dihedral:B_3-B_2w_d2-B_3 @atom:B_3 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Cl-B_2w_d2-B_3 @atom:Cl @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Br-B_2w_d2-B_3 @atom:Br @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:I-B_2w_d2-B_3 @atom:I @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Al_3_d1-B_2w_d2-B_3 @atom:Al_3_d1 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Al_3_d2-B_2w_d2-B_3 @atom:Al_3_d2 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Si_3-B_2w_d2-B_3 @atom:Si_3 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:P_3_d2-B_2w_d2-B_3 @atom:P_3_d2 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:P_3_d3-B_2w_d2-B_3 @atom:P_3_d3 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:P_3_d4-B_2w_d2-B_3 @atom:P_3_d4 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:S_3-B_2w_d2-B_3 @atom:S_3 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Ga_3-B_2w_d2-B_3 @atom:Ga_3 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Ge_3_d1-B_2w_d2-B_3 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Ge_3_d2-B_2w_d2-B_3 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Ge_3_d3-B_2w_d2-B_3 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:As_3_d1-B_2w_d2-B_3 @atom:As_3_d1 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:As_3_d2-B_2w_d2-B_3 @atom:As_3_d2 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:As_3_d3-B_2w_d2-B_3 @atom:As_3_d3 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:As_3_d4-B_2w_d2-B_3 @atom:As_3_d4 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Se_3_d1-B_2w_d2-B_3 @atom:Se_3_d1 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Se_3_d2-B_2w_d2-B_3 @atom:Se_3_d2 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Se_3_d3-B_2w_d2-B_3 @atom:Se_3_d3 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Se_3_d5-B_2w_d2-B_3 @atom:Se_3_d5 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:In_3_d1-B_2w_d2-B_3 @atom:In_3_d1 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:In_3_d2-B_2w_d2-B_3 @atom:In_3_d2 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Sn_3_d2-B_2w_d2-B_3 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Sn_3_d3-B_2w_d2-B_3 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Sb_3_d2-B_2w_d2-B_3 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Sb_3_d3-B_2w_d2-B_3 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Sb_3_d4-B_2w_d2-B_3 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Te_3_d1-B_2w_d2-B_3 @atom:Te_3_d1 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Te_3_d2-B_2w_d2-B_3 @atom:Te_3_d2 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Te_3_d3-B_2w_d2-B_3 @atom:Te_3_d3 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Te_3_d5-B_2w_d2-B_3 @atom:Te_3_d5 @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Na-B_2w_d2-B_3 @atom:Na @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Ca-B_2w_d2-B_3 @atom:Ca @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Fe-B_2w_d2-B_3 @atom:Fe @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Zn-B_2w_d2-B_3 @atom:Zn @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Hw-B_2w_d2-B_3 @atom:H* @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:C_3w-B_2w_d2-B_3 @atom:C_3* @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:C_1w-B_2w_d2-B_3 @atom:C_1* @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:N_3w-B_2w_d2-B_3 @atom:N_3* @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:N_1w-B_2w_d2-B_3 @atom:N_1* @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:O_3w-B_2w_d2-B_3 @atom:O_3* @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:O_1w-B_2w_d2-B_3 @atom:O_1* @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:Fw-B_2w_d2-B_3 @atom:F* @atom:B_2*_d2 @atom:B_3 @atom:* @dihedral:B_3-B_2w_d2-Al_3_d1 @atom:B_3 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Cl-B_2w_d2-Al_3_d1 @atom:Cl @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Br-B_2w_d2-Al_3_d1 @atom:Br @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:I-B_2w_d2-Al_3_d1 @atom:I @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Al_3_d1-B_2w_d2-Al_3_d1 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Al_3_d2-B_2w_d2-Al_3_d1 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Si_3-B_2w_d2-Al_3_d1 @atom:Si_3 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:P_3_d2-B_2w_d2-Al_3_d1 @atom:P_3_d2 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:P_3_d3-B_2w_d2-Al_3_d1 @atom:P_3_d3 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:P_3_d4-B_2w_d2-Al_3_d1 @atom:P_3_d4 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:S_3-B_2w_d2-Al_3_d1 @atom:S_3 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Ga_3-B_2w_d2-Al_3_d1 @atom:Ga_3 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Al_3_d1 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Al_3_d1 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Al_3_d1 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:As_3_d1-B_2w_d2-Al_3_d1 @atom:As_3_d1 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:As_3_d2-B_2w_d2-Al_3_d1 @atom:As_3_d2 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:As_3_d3-B_2w_d2-Al_3_d1 @atom:As_3_d3 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:As_3_d4-B_2w_d2-Al_3_d1 @atom:As_3_d4 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Se_3_d1-B_2w_d2-Al_3_d1 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Se_3_d2-B_2w_d2-Al_3_d1 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Se_3_d3-B_2w_d2-Al_3_d1 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Se_3_d5-B_2w_d2-Al_3_d1 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:In_3_d1-B_2w_d2-Al_3_d1 @atom:In_3_d1 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:In_3_d2-B_2w_d2-Al_3_d1 @atom:In_3_d2 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Al_3_d1 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Al_3_d1 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Al_3_d1 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Al_3_d1 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Al_3_d1 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Te_3_d1-B_2w_d2-Al_3_d1 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Te_3_d2-B_2w_d2-Al_3_d1 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Te_3_d3-B_2w_d2-Al_3_d1 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Te_3_d5-B_2w_d2-Al_3_d1 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Na-B_2w_d2-Al_3_d1 @atom:Na @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Ca-B_2w_d2-Al_3_d1 @atom:Ca @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Fe-B_2w_d2-Al_3_d1 @atom:Fe @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Zn-B_2w_d2-Al_3_d1 @atom:Zn @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Hw-B_2w_d2-Al_3_d1 @atom:H* @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:C_3w-B_2w_d2-Al_3_d1 @atom:C_3* @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:C_1w-B_2w_d2-Al_3_d1 @atom:C_1* @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:N_3w-B_2w_d2-Al_3_d1 @atom:N_3* @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:N_1w-B_2w_d2-Al_3_d1 @atom:N_1* @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:O_3w-B_2w_d2-Al_3_d1 @atom:O_3* @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:O_1w-B_2w_d2-Al_3_d1 @atom:O_1* @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:Fw-B_2w_d2-Al_3_d1 @atom:F* @atom:B_2*_d2 @atom:Al_3_d1 @atom:* @dihedral:B_3-B_2w_d2-Al_3_d2 @atom:B_3 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Cl-B_2w_d2-Al_3_d2 @atom:Cl @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Br-B_2w_d2-Al_3_d2 @atom:Br @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:I-B_2w_d2-Al_3_d2 @atom:I @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d2-Al_3_d2 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d2-Al_3_d2 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Si_3-B_2w_d2-Al_3_d2 @atom:Si_3 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d2-Al_3_d2 @atom:P_3_d2 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d2-Al_3_d2 @atom:P_3_d3 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d2-Al_3_d2 @atom:P_3_d4 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:S_3-B_2w_d2-Al_3_d2 @atom:S_3 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Ga_3-B_2w_d2-Al_3_d2 @atom:Ga_3 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Al_3_d2 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Al_3_d2 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Al_3_d2 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d2-Al_3_d2 @atom:As_3_d1 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d2-Al_3_d2 @atom:As_3_d2 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d2-Al_3_d2 @atom:As_3_d3 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d2-Al_3_d2 @atom:As_3_d4 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d2-Al_3_d2 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d2-Al_3_d2 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d2-Al_3_d2 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d2-Al_3_d2 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d2-Al_3_d2 @atom:In_3_d1 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d2-Al_3_d2 @atom:In_3_d2 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Al_3_d2 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Al_3_d2 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Al_3_d2 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Al_3_d2 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Al_3_d2 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d2-Al_3_d2 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d2-Al_3_d2 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d2-Al_3_d2 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d2-Al_3_d2 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Na-B_2w_d2-Al_3_d2 @atom:Na @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Ca-B_2w_d2-Al_3_d2 @atom:Ca @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Fe-B_2w_d2-Al_3_d2 @atom:Fe @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Zn-B_2w_d2-Al_3_d2 @atom:Zn @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Hw-B_2w_d2-Al_3_d2 @atom:H* @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:C_3w-B_2w_d2-Al_3_d2 @atom:C_3* @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:C_1w-B_2w_d2-Al_3_d2 @atom:C_1* @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:N_3w-B_2w_d2-Al_3_d2 @atom:N_3* @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:N_1w-B_2w_d2-Al_3_d2 @atom:N_1* @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:O_3w-B_2w_d2-Al_3_d2 @atom:O_3* @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:O_1w-B_2w_d2-Al_3_d2 @atom:O_1* @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:Fw-B_2w_d2-Al_3_d2 @atom:F* @atom:B_2*_d2 @atom:Al_3_d2 @atom:* @dihedral:B_3-B_2w_d2-Si_3 @atom:B_3 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Cl-B_2w_d2-Si_3 @atom:Cl @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Br-B_2w_d2-Si_3 @atom:Br @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:I-B_2w_d2-Si_3 @atom:I @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Al_3_d1-B_2w_d2-Si_3 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Al_3_d2-B_2w_d2-Si_3 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Si_3-B_2w_d2-Si_3 @atom:Si_3 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:P_3_d2-B_2w_d2-Si_3 @atom:P_3_d2 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:P_3_d3-B_2w_d2-Si_3 @atom:P_3_d3 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:P_3_d4-B_2w_d2-Si_3 @atom:P_3_d4 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:S_3-B_2w_d2-Si_3 @atom:S_3 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Ga_3-B_2w_d2-Si_3 @atom:Ga_3 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Si_3 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Si_3 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Si_3 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:As_3_d1-B_2w_d2-Si_3 @atom:As_3_d1 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:As_3_d2-B_2w_d2-Si_3 @atom:As_3_d2 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:As_3_d3-B_2w_d2-Si_3 @atom:As_3_d3 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:As_3_d4-B_2w_d2-Si_3 @atom:As_3_d4 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Se_3_d1-B_2w_d2-Si_3 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Se_3_d2-B_2w_d2-Si_3 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Se_3_d3-B_2w_d2-Si_3 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Se_3_d5-B_2w_d2-Si_3 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:In_3_d1-B_2w_d2-Si_3 @atom:In_3_d1 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:In_3_d2-B_2w_d2-Si_3 @atom:In_3_d2 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Si_3 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Si_3 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Si_3 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Si_3 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Si_3 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Te_3_d1-B_2w_d2-Si_3 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Te_3_d2-B_2w_d2-Si_3 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Te_3_d3-B_2w_d2-Si_3 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Te_3_d5-B_2w_d2-Si_3 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Na-B_2w_d2-Si_3 @atom:Na @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Ca-B_2w_d2-Si_3 @atom:Ca @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Fe-B_2w_d2-Si_3 @atom:Fe @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Zn-B_2w_d2-Si_3 @atom:Zn @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Hw-B_2w_d2-Si_3 @atom:H* @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:C_3w-B_2w_d2-Si_3 @atom:C_3* @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:C_1w-B_2w_d2-Si_3 @atom:C_1* @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:N_3w-B_2w_d2-Si_3 @atom:N_3* @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:N_1w-B_2w_d2-Si_3 @atom:N_1* @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:O_3w-B_2w_d2-Si_3 @atom:O_3* @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:O_1w-B_2w_d2-Si_3 @atom:O_1* @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:Fw-B_2w_d2-Si_3 @atom:F* @atom:B_2*_d2 @atom:Si_3 @atom:* @dihedral:B_3-B_2w_d2-P_3_d2 @atom:B_3 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Cl-B_2w_d2-P_3_d2 @atom:Cl @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Br-B_2w_d2-P_3_d2 @atom:Br @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:I-B_2w_d2-P_3_d2 @atom:I @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d2-P_3_d2 @atom:Al_3_d1 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d2-P_3_d2 @atom:Al_3_d2 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Si_3-B_2w_d2-P_3_d2 @atom:Si_3 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d2-P_3_d2 @atom:P_3_d2 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d2-P_3_d2 @atom:P_3_d3 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d2-P_3_d2 @atom:P_3_d4 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:S_3-B_2w_d2-P_3_d2 @atom:S_3 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Ga_3-B_2w_d2-P_3_d2 @atom:Ga_3 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d2-P_3_d2 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d2-P_3_d2 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d2-P_3_d2 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d2-P_3_d2 @atom:As_3_d1 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d2-P_3_d2 @atom:As_3_d2 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d2-P_3_d2 @atom:As_3_d3 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d2-P_3_d2 @atom:As_3_d4 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d2-P_3_d2 @atom:Se_3_d1 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d2-P_3_d2 @atom:Se_3_d2 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d2-P_3_d2 @atom:Se_3_d3 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d2-P_3_d2 @atom:Se_3_d5 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d2-P_3_d2 @atom:In_3_d1 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d2-P_3_d2 @atom:In_3_d2 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d2-P_3_d2 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d2-P_3_d2 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d2-P_3_d2 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d2-P_3_d2 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d2-P_3_d2 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d2-P_3_d2 @atom:Te_3_d1 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d2-P_3_d2 @atom:Te_3_d2 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d2-P_3_d2 @atom:Te_3_d3 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d2-P_3_d2 @atom:Te_3_d5 @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Na-B_2w_d2-P_3_d2 @atom:Na @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Ca-B_2w_d2-P_3_d2 @atom:Ca @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Fe-B_2w_d2-P_3_d2 @atom:Fe @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Zn-B_2w_d2-P_3_d2 @atom:Zn @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Hw-B_2w_d2-P_3_d2 @atom:H* @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:C_3w-B_2w_d2-P_3_d2 @atom:C_3* @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:C_1w-B_2w_d2-P_3_d2 @atom:C_1* @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:N_3w-B_2w_d2-P_3_d2 @atom:N_3* @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:N_1w-B_2w_d2-P_3_d2 @atom:N_1* @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:O_3w-B_2w_d2-P_3_d2 @atom:O_3* @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:O_1w-B_2w_d2-P_3_d2 @atom:O_1* @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:Fw-B_2w_d2-P_3_d2 @atom:F* @atom:B_2*_d2 @atom:P_3_d2 @atom:* @dihedral:B_3-B_2w_d2-P_3_d3 @atom:B_3 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Cl-B_2w_d2-P_3_d3 @atom:Cl @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Br-B_2w_d2-P_3_d3 @atom:Br @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:I-B_2w_d2-P_3_d3 @atom:I @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Al_3_d1-B_2w_d2-P_3_d3 @atom:Al_3_d1 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Al_3_d2-B_2w_d2-P_3_d3 @atom:Al_3_d2 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Si_3-B_2w_d2-P_3_d3 @atom:Si_3 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:P_3_d2-B_2w_d2-P_3_d3 @atom:P_3_d2 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:P_3_d3-B_2w_d2-P_3_d3 @atom:P_3_d3 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:P_3_d4-B_2w_d2-P_3_d3 @atom:P_3_d4 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:S_3-B_2w_d2-P_3_d3 @atom:S_3 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Ga_3-B_2w_d2-P_3_d3 @atom:Ga_3 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Ge_3_d1-B_2w_d2-P_3_d3 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Ge_3_d2-B_2w_d2-P_3_d3 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Ge_3_d3-B_2w_d2-P_3_d3 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:As_3_d1-B_2w_d2-P_3_d3 @atom:As_3_d1 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:As_3_d2-B_2w_d2-P_3_d3 @atom:As_3_d2 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:As_3_d3-B_2w_d2-P_3_d3 @atom:As_3_d3 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:As_3_d4-B_2w_d2-P_3_d3 @atom:As_3_d4 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Se_3_d1-B_2w_d2-P_3_d3 @atom:Se_3_d1 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Se_3_d2-B_2w_d2-P_3_d3 @atom:Se_3_d2 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Se_3_d3-B_2w_d2-P_3_d3 @atom:Se_3_d3 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Se_3_d5-B_2w_d2-P_3_d3 @atom:Se_3_d5 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:In_3_d1-B_2w_d2-P_3_d3 @atom:In_3_d1 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:In_3_d2-B_2w_d2-P_3_d3 @atom:In_3_d2 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Sn_3_d2-B_2w_d2-P_3_d3 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Sn_3_d3-B_2w_d2-P_3_d3 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Sb_3_d2-B_2w_d2-P_3_d3 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Sb_3_d3-B_2w_d2-P_3_d3 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Sb_3_d4-B_2w_d2-P_3_d3 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Te_3_d1-B_2w_d2-P_3_d3 @atom:Te_3_d1 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Te_3_d2-B_2w_d2-P_3_d3 @atom:Te_3_d2 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Te_3_d3-B_2w_d2-P_3_d3 @atom:Te_3_d3 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Te_3_d5-B_2w_d2-P_3_d3 @atom:Te_3_d5 @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Na-B_2w_d2-P_3_d3 @atom:Na @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Ca-B_2w_d2-P_3_d3 @atom:Ca @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Fe-B_2w_d2-P_3_d3 @atom:Fe @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Zn-B_2w_d2-P_3_d3 @atom:Zn @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Hw-B_2w_d2-P_3_d3 @atom:H* @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:C_3w-B_2w_d2-P_3_d3 @atom:C_3* @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:C_1w-B_2w_d2-P_3_d3 @atom:C_1* @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:N_3w-B_2w_d2-P_3_d3 @atom:N_3* @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:N_1w-B_2w_d2-P_3_d3 @atom:N_1* @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:O_3w-B_2w_d2-P_3_d3 @atom:O_3* @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:O_1w-B_2w_d2-P_3_d3 @atom:O_1* @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:Fw-B_2w_d2-P_3_d3 @atom:F* @atom:B_2*_d2 @atom:P_3_d3 @atom:* @dihedral:B_3-B_2w_d2-P_3_d4 @atom:B_3 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Cl-B_2w_d2-P_3_d4 @atom:Cl @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Br-B_2w_d2-P_3_d4 @atom:Br @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:I-B_2w_d2-P_3_d4 @atom:I @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Al_3_d1-B_2w_d2-P_3_d4 @atom:Al_3_d1 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Al_3_d2-B_2w_d2-P_3_d4 @atom:Al_3_d2 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Si_3-B_2w_d2-P_3_d4 @atom:Si_3 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:P_3_d2-B_2w_d2-P_3_d4 @atom:P_3_d2 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:P_3_d3-B_2w_d2-P_3_d4 @atom:P_3_d3 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:P_3_d4-B_2w_d2-P_3_d4 @atom:P_3_d4 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:S_3-B_2w_d2-P_3_d4 @atom:S_3 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Ga_3-B_2w_d2-P_3_d4 @atom:Ga_3 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Ge_3_d1-B_2w_d2-P_3_d4 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Ge_3_d2-B_2w_d2-P_3_d4 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Ge_3_d3-B_2w_d2-P_3_d4 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:As_3_d1-B_2w_d2-P_3_d4 @atom:As_3_d1 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:As_3_d2-B_2w_d2-P_3_d4 @atom:As_3_d2 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:As_3_d3-B_2w_d2-P_3_d4 @atom:As_3_d3 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:As_3_d4-B_2w_d2-P_3_d4 @atom:As_3_d4 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Se_3_d1-B_2w_d2-P_3_d4 @atom:Se_3_d1 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Se_3_d2-B_2w_d2-P_3_d4 @atom:Se_3_d2 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Se_3_d3-B_2w_d2-P_3_d4 @atom:Se_3_d3 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Se_3_d5-B_2w_d2-P_3_d4 @atom:Se_3_d5 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:In_3_d1-B_2w_d2-P_3_d4 @atom:In_3_d1 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:In_3_d2-B_2w_d2-P_3_d4 @atom:In_3_d2 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Sn_3_d2-B_2w_d2-P_3_d4 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Sn_3_d3-B_2w_d2-P_3_d4 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Sb_3_d2-B_2w_d2-P_3_d4 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Sb_3_d3-B_2w_d2-P_3_d4 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Sb_3_d4-B_2w_d2-P_3_d4 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Te_3_d1-B_2w_d2-P_3_d4 @atom:Te_3_d1 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Te_3_d2-B_2w_d2-P_3_d4 @atom:Te_3_d2 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Te_3_d3-B_2w_d2-P_3_d4 @atom:Te_3_d3 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Te_3_d5-B_2w_d2-P_3_d4 @atom:Te_3_d5 @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Na-B_2w_d2-P_3_d4 @atom:Na @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Ca-B_2w_d2-P_3_d4 @atom:Ca @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Fe-B_2w_d2-P_3_d4 @atom:Fe @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Zn-B_2w_d2-P_3_d4 @atom:Zn @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Hw-B_2w_d2-P_3_d4 @atom:H* @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:C_3w-B_2w_d2-P_3_d4 @atom:C_3* @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:C_1w-B_2w_d2-P_3_d4 @atom:C_1* @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:N_3w-B_2w_d2-P_3_d4 @atom:N_3* @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:N_1w-B_2w_d2-P_3_d4 @atom:N_1* @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:O_3w-B_2w_d2-P_3_d4 @atom:O_3* @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:O_1w-B_2w_d2-P_3_d4 @atom:O_1* @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:Fw-B_2w_d2-P_3_d4 @atom:F* @atom:B_2*_d2 @atom:P_3_d4 @atom:* @dihedral:B_3-B_2w_d2-S_3 @atom:B_3 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Cl-B_2w_d2-S_3 @atom:Cl @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Br-B_2w_d2-S_3 @atom:Br @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:I-B_2w_d2-S_3 @atom:I @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Al_3_d1-B_2w_d2-S_3 @atom:Al_3_d1 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Al_3_d2-B_2w_d2-S_3 @atom:Al_3_d2 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Si_3-B_2w_d2-S_3 @atom:Si_3 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:P_3_d2-B_2w_d2-S_3 @atom:P_3_d2 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:P_3_d3-B_2w_d2-S_3 @atom:P_3_d3 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:P_3_d4-B_2w_d2-S_3 @atom:P_3_d4 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:S_3-B_2w_d2-S_3 @atom:S_3 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Ga_3-B_2w_d2-S_3 @atom:Ga_3 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Ge_3_d1-B_2w_d2-S_3 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Ge_3_d2-B_2w_d2-S_3 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Ge_3_d3-B_2w_d2-S_3 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:As_3_d1-B_2w_d2-S_3 @atom:As_3_d1 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:As_3_d2-B_2w_d2-S_3 @atom:As_3_d2 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:As_3_d3-B_2w_d2-S_3 @atom:As_3_d3 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:As_3_d4-B_2w_d2-S_3 @atom:As_3_d4 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Se_3_d1-B_2w_d2-S_3 @atom:Se_3_d1 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Se_3_d2-B_2w_d2-S_3 @atom:Se_3_d2 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Se_3_d3-B_2w_d2-S_3 @atom:Se_3_d3 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Se_3_d5-B_2w_d2-S_3 @atom:Se_3_d5 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:In_3_d1-B_2w_d2-S_3 @atom:In_3_d1 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:In_3_d2-B_2w_d2-S_3 @atom:In_3_d2 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Sn_3_d2-B_2w_d2-S_3 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Sn_3_d3-B_2w_d2-S_3 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Sb_3_d2-B_2w_d2-S_3 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Sb_3_d3-B_2w_d2-S_3 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Sb_3_d4-B_2w_d2-S_3 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Te_3_d1-B_2w_d2-S_3 @atom:Te_3_d1 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Te_3_d2-B_2w_d2-S_3 @atom:Te_3_d2 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Te_3_d3-B_2w_d2-S_3 @atom:Te_3_d3 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Te_3_d5-B_2w_d2-S_3 @atom:Te_3_d5 @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Na-B_2w_d2-S_3 @atom:Na @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Ca-B_2w_d2-S_3 @atom:Ca @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Fe-B_2w_d2-S_3 @atom:Fe @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Zn-B_2w_d2-S_3 @atom:Zn @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Hw-B_2w_d2-S_3 @atom:H* @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:C_3w-B_2w_d2-S_3 @atom:C_3* @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:C_1w-B_2w_d2-S_3 @atom:C_1* @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:N_3w-B_2w_d2-S_3 @atom:N_3* @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:N_1w-B_2w_d2-S_3 @atom:N_1* @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:O_3w-B_2w_d2-S_3 @atom:O_3* @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:O_1w-B_2w_d2-S_3 @atom:O_1* @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:Fw-B_2w_d2-S_3 @atom:F* @atom:B_2*_d2 @atom:S_3 @atom:* @dihedral:B_3-B_2w_d2-Ga_3 @atom:B_3 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Cl-B_2w_d2-Ga_3 @atom:Cl @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Br-B_2w_d2-Ga_3 @atom:Br @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:I-B_2w_d2-Ga_3 @atom:I @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Al_3_d1-B_2w_d2-Ga_3 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Al_3_d2-B_2w_d2-Ga_3 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Si_3-B_2w_d2-Ga_3 @atom:Si_3 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:P_3_d2-B_2w_d2-Ga_3 @atom:P_3_d2 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:P_3_d3-B_2w_d2-Ga_3 @atom:P_3_d3 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:P_3_d4-B_2w_d2-Ga_3 @atom:P_3_d4 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:S_3-B_2w_d2-Ga_3 @atom:S_3 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Ga_3-B_2w_d2-Ga_3 @atom:Ga_3 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Ga_3 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Ga_3 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Ga_3 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:As_3_d1-B_2w_d2-Ga_3 @atom:As_3_d1 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:As_3_d2-B_2w_d2-Ga_3 @atom:As_3_d2 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:As_3_d3-B_2w_d2-Ga_3 @atom:As_3_d3 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:As_3_d4-B_2w_d2-Ga_3 @atom:As_3_d4 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Se_3_d1-B_2w_d2-Ga_3 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Se_3_d2-B_2w_d2-Ga_3 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Se_3_d3-B_2w_d2-Ga_3 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Se_3_d5-B_2w_d2-Ga_3 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:In_3_d1-B_2w_d2-Ga_3 @atom:In_3_d1 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:In_3_d2-B_2w_d2-Ga_3 @atom:In_3_d2 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Ga_3 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Ga_3 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Ga_3 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Ga_3 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Ga_3 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Te_3_d1-B_2w_d2-Ga_3 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Te_3_d2-B_2w_d2-Ga_3 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Te_3_d3-B_2w_d2-Ga_3 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Te_3_d5-B_2w_d2-Ga_3 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Na-B_2w_d2-Ga_3 @atom:Na @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Ca-B_2w_d2-Ga_3 @atom:Ca @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Fe-B_2w_d2-Ga_3 @atom:Fe @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Zn-B_2w_d2-Ga_3 @atom:Zn @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Hw-B_2w_d2-Ga_3 @atom:H* @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:C_3w-B_2w_d2-Ga_3 @atom:C_3* @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:C_1w-B_2w_d2-Ga_3 @atom:C_1* @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:N_3w-B_2w_d2-Ga_3 @atom:N_3* @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:N_1w-B_2w_d2-Ga_3 @atom:N_1* @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:O_3w-B_2w_d2-Ga_3 @atom:O_3* @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:O_1w-B_2w_d2-Ga_3 @atom:O_1* @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:Fw-B_2w_d2-Ga_3 @atom:F* @atom:B_2*_d2 @atom:Ga_3 @atom:* @dihedral:B_3-B_2w_d2-Ge_3_d1 @atom:B_3 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Cl-B_2w_d2-Ge_3_d1 @atom:Cl @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Br-B_2w_d2-Ge_3_d1 @atom:Br @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:I-B_2w_d2-Ge_3_d1 @atom:I @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d1-B_2w_d2-Ge_3_d1 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d2-B_2w_d2-Ge_3_d1 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Si_3-B_2w_d2-Ge_3_d1 @atom:Si_3 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:P_3_d2-B_2w_d2-Ge_3_d1 @atom:P_3_d2 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:P_3_d3-B_2w_d2-Ge_3_d1 @atom:P_3_d3 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:P_3_d4-B_2w_d2-Ge_3_d1 @atom:P_3_d4 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:S_3-B_2w_d2-Ge_3_d1 @atom:S_3 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Ga_3-B_2w_d2-Ge_3_d1 @atom:Ga_3 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Ge_3_d1 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Ge_3_d1 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Ge_3_d1 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:As_3_d1-B_2w_d2-Ge_3_d1 @atom:As_3_d1 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:As_3_d2-B_2w_d2-Ge_3_d1 @atom:As_3_d2 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:As_3_d3-B_2w_d2-Ge_3_d1 @atom:As_3_d3 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:As_3_d4-B_2w_d2-Ge_3_d1 @atom:As_3_d4 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d1-B_2w_d2-Ge_3_d1 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d2-B_2w_d2-Ge_3_d1 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d3-B_2w_d2-Ge_3_d1 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d5-B_2w_d2-Ge_3_d1 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:In_3_d1-B_2w_d2-Ge_3_d1 @atom:In_3_d1 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:In_3_d2-B_2w_d2-Ge_3_d1 @atom:In_3_d2 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Ge_3_d1 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Ge_3_d1 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Ge_3_d1 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Ge_3_d1 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Ge_3_d1 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d1-B_2w_d2-Ge_3_d1 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d2-B_2w_d2-Ge_3_d1 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d3-B_2w_d2-Ge_3_d1 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d5-B_2w_d2-Ge_3_d1 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Na-B_2w_d2-Ge_3_d1 @atom:Na @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Ca-B_2w_d2-Ge_3_d1 @atom:Ca @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Fe-B_2w_d2-Ge_3_d1 @atom:Fe @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Zn-B_2w_d2-Ge_3_d1 @atom:Zn @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Hw-B_2w_d2-Ge_3_d1 @atom:H* @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:C_3w-B_2w_d2-Ge_3_d1 @atom:C_3* @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:C_1w-B_2w_d2-Ge_3_d1 @atom:C_1* @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:N_3w-B_2w_d2-Ge_3_d1 @atom:N_3* @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:N_1w-B_2w_d2-Ge_3_d1 @atom:N_1* @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:O_3w-B_2w_d2-Ge_3_d1 @atom:O_3* @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:O_1w-B_2w_d2-Ge_3_d1 @atom:O_1* @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:Fw-B_2w_d2-Ge_3_d1 @atom:F* @atom:B_2*_d2 @atom:Ge_3_d1 @atom:* @dihedral:B_3-B_2w_d2-Ge_3_d2 @atom:B_3 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Cl-B_2w_d2-Ge_3_d2 @atom:Cl @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Br-B_2w_d2-Ge_3_d2 @atom:Br @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:I-B_2w_d2-Ge_3_d2 @atom:I @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d2-Ge_3_d2 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d2-Ge_3_d2 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Si_3-B_2w_d2-Ge_3_d2 @atom:Si_3 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d2-Ge_3_d2 @atom:P_3_d2 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d2-Ge_3_d2 @atom:P_3_d3 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d2-Ge_3_d2 @atom:P_3_d4 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:S_3-B_2w_d2-Ge_3_d2 @atom:S_3 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Ga_3-B_2w_d2-Ge_3_d2 @atom:Ga_3 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Ge_3_d2 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Ge_3_d2 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Ge_3_d2 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d2-Ge_3_d2 @atom:As_3_d1 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d2-Ge_3_d2 @atom:As_3_d2 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d2-Ge_3_d2 @atom:As_3_d3 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d2-Ge_3_d2 @atom:As_3_d4 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d2-Ge_3_d2 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d2-Ge_3_d2 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d2-Ge_3_d2 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d2-Ge_3_d2 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d2-Ge_3_d2 @atom:In_3_d1 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d2-Ge_3_d2 @atom:In_3_d2 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Ge_3_d2 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Ge_3_d2 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Ge_3_d2 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Ge_3_d2 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Ge_3_d2 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d2-Ge_3_d2 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d2-Ge_3_d2 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d2-Ge_3_d2 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d2-Ge_3_d2 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Na-B_2w_d2-Ge_3_d2 @atom:Na @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Ca-B_2w_d2-Ge_3_d2 @atom:Ca @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Fe-B_2w_d2-Ge_3_d2 @atom:Fe @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Zn-B_2w_d2-Ge_3_d2 @atom:Zn @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Hw-B_2w_d2-Ge_3_d2 @atom:H* @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:C_3w-B_2w_d2-Ge_3_d2 @atom:C_3* @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:C_1w-B_2w_d2-Ge_3_d2 @atom:C_1* @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:N_3w-B_2w_d2-Ge_3_d2 @atom:N_3* @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:N_1w-B_2w_d2-Ge_3_d2 @atom:N_1* @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:O_3w-B_2w_d2-Ge_3_d2 @atom:O_3* @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:O_1w-B_2w_d2-Ge_3_d2 @atom:O_1* @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:Fw-B_2w_d2-Ge_3_d2 @atom:F* @atom:B_2*_d2 @atom:Ge_3_d2 @atom:* @dihedral:B_3-B_2w_d2-Ge_3_d3 @atom:B_3 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Cl-B_2w_d2-Ge_3_d3 @atom:Cl @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Br-B_2w_d2-Ge_3_d3 @atom:Br @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:I-B_2w_d2-Ge_3_d3 @atom:I @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d1-B_2w_d2-Ge_3_d3 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d2-B_2w_d2-Ge_3_d3 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Si_3-B_2w_d2-Ge_3_d3 @atom:Si_3 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:P_3_d2-B_2w_d2-Ge_3_d3 @atom:P_3_d2 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:P_3_d3-B_2w_d2-Ge_3_d3 @atom:P_3_d3 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:P_3_d4-B_2w_d2-Ge_3_d3 @atom:P_3_d4 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:S_3-B_2w_d2-Ge_3_d3 @atom:S_3 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Ga_3-B_2w_d2-Ge_3_d3 @atom:Ga_3 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Ge_3_d3 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Ge_3_d3 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Ge_3_d3 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:As_3_d1-B_2w_d2-Ge_3_d3 @atom:As_3_d1 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:As_3_d2-B_2w_d2-Ge_3_d3 @atom:As_3_d2 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:As_3_d3-B_2w_d2-Ge_3_d3 @atom:As_3_d3 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:As_3_d4-B_2w_d2-Ge_3_d3 @atom:As_3_d4 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d1-B_2w_d2-Ge_3_d3 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d2-B_2w_d2-Ge_3_d3 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d3-B_2w_d2-Ge_3_d3 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d5-B_2w_d2-Ge_3_d3 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:In_3_d1-B_2w_d2-Ge_3_d3 @atom:In_3_d1 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:In_3_d2-B_2w_d2-Ge_3_d3 @atom:In_3_d2 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Ge_3_d3 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Ge_3_d3 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Ge_3_d3 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Ge_3_d3 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Ge_3_d3 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d1-B_2w_d2-Ge_3_d3 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d2-B_2w_d2-Ge_3_d3 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d3-B_2w_d2-Ge_3_d3 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d5-B_2w_d2-Ge_3_d3 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Na-B_2w_d2-Ge_3_d3 @atom:Na @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Ca-B_2w_d2-Ge_3_d3 @atom:Ca @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Fe-B_2w_d2-Ge_3_d3 @atom:Fe @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Zn-B_2w_d2-Ge_3_d3 @atom:Zn @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Hw-B_2w_d2-Ge_3_d3 @atom:H* @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:C_3w-B_2w_d2-Ge_3_d3 @atom:C_3* @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:C_1w-B_2w_d2-Ge_3_d3 @atom:C_1* @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:N_3w-B_2w_d2-Ge_3_d3 @atom:N_3* @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:N_1w-B_2w_d2-Ge_3_d3 @atom:N_1* @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:O_3w-B_2w_d2-Ge_3_d3 @atom:O_3* @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:O_1w-B_2w_d2-Ge_3_d3 @atom:O_1* @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:Fw-B_2w_d2-Ge_3_d3 @atom:F* @atom:B_2*_d2 @atom:Ge_3_d3 @atom:* @dihedral:B_3-B_2w_d2-As_3_d1 @atom:B_3 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Cl-B_2w_d2-As_3_d1 @atom:Cl @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Br-B_2w_d2-As_3_d1 @atom:Br @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:I-B_2w_d2-As_3_d1 @atom:I @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Al_3_d1-B_2w_d2-As_3_d1 @atom:Al_3_d1 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Al_3_d2-B_2w_d2-As_3_d1 @atom:Al_3_d2 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Si_3-B_2w_d2-As_3_d1 @atom:Si_3 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:P_3_d2-B_2w_d2-As_3_d1 @atom:P_3_d2 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:P_3_d3-B_2w_d2-As_3_d1 @atom:P_3_d3 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:P_3_d4-B_2w_d2-As_3_d1 @atom:P_3_d4 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:S_3-B_2w_d2-As_3_d1 @atom:S_3 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Ga_3-B_2w_d2-As_3_d1 @atom:Ga_3 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Ge_3_d1-B_2w_d2-As_3_d1 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Ge_3_d2-B_2w_d2-As_3_d1 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Ge_3_d3-B_2w_d2-As_3_d1 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:As_3_d1-B_2w_d2-As_3_d1 @atom:As_3_d1 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:As_3_d2-B_2w_d2-As_3_d1 @atom:As_3_d2 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:As_3_d3-B_2w_d2-As_3_d1 @atom:As_3_d3 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:As_3_d4-B_2w_d2-As_3_d1 @atom:As_3_d4 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Se_3_d1-B_2w_d2-As_3_d1 @atom:Se_3_d1 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Se_3_d2-B_2w_d2-As_3_d1 @atom:Se_3_d2 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Se_3_d3-B_2w_d2-As_3_d1 @atom:Se_3_d3 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Se_3_d5-B_2w_d2-As_3_d1 @atom:Se_3_d5 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:In_3_d1-B_2w_d2-As_3_d1 @atom:In_3_d1 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:In_3_d2-B_2w_d2-As_3_d1 @atom:In_3_d2 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Sn_3_d2-B_2w_d2-As_3_d1 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Sn_3_d3-B_2w_d2-As_3_d1 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Sb_3_d2-B_2w_d2-As_3_d1 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Sb_3_d3-B_2w_d2-As_3_d1 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Sb_3_d4-B_2w_d2-As_3_d1 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Te_3_d1-B_2w_d2-As_3_d1 @atom:Te_3_d1 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Te_3_d2-B_2w_d2-As_3_d1 @atom:Te_3_d2 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Te_3_d3-B_2w_d2-As_3_d1 @atom:Te_3_d3 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Te_3_d5-B_2w_d2-As_3_d1 @atom:Te_3_d5 @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Na-B_2w_d2-As_3_d1 @atom:Na @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Ca-B_2w_d2-As_3_d1 @atom:Ca @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Fe-B_2w_d2-As_3_d1 @atom:Fe @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Zn-B_2w_d2-As_3_d1 @atom:Zn @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Hw-B_2w_d2-As_3_d1 @atom:H* @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:C_3w-B_2w_d2-As_3_d1 @atom:C_3* @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:C_1w-B_2w_d2-As_3_d1 @atom:C_1* @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:N_3w-B_2w_d2-As_3_d1 @atom:N_3* @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:N_1w-B_2w_d2-As_3_d1 @atom:N_1* @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:O_3w-B_2w_d2-As_3_d1 @atom:O_3* @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:O_1w-B_2w_d2-As_3_d1 @atom:O_1* @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:Fw-B_2w_d2-As_3_d1 @atom:F* @atom:B_2*_d2 @atom:As_3_d1 @atom:* @dihedral:B_3-B_2w_d2-As_3_d2 @atom:B_3 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Cl-B_2w_d2-As_3_d2 @atom:Cl @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Br-B_2w_d2-As_3_d2 @atom:Br @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:I-B_2w_d2-As_3_d2 @atom:I @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d2-As_3_d2 @atom:Al_3_d1 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d2-As_3_d2 @atom:Al_3_d2 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Si_3-B_2w_d2-As_3_d2 @atom:Si_3 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d2-As_3_d2 @atom:P_3_d2 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d2-As_3_d2 @atom:P_3_d3 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d2-As_3_d2 @atom:P_3_d4 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:S_3-B_2w_d2-As_3_d2 @atom:S_3 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Ga_3-B_2w_d2-As_3_d2 @atom:Ga_3 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d2-As_3_d2 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d2-As_3_d2 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d2-As_3_d2 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d2-As_3_d2 @atom:As_3_d1 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d2-As_3_d2 @atom:As_3_d2 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d2-As_3_d2 @atom:As_3_d3 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d2-As_3_d2 @atom:As_3_d4 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d2-As_3_d2 @atom:Se_3_d1 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d2-As_3_d2 @atom:Se_3_d2 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d2-As_3_d2 @atom:Se_3_d3 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d2-As_3_d2 @atom:Se_3_d5 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d2-As_3_d2 @atom:In_3_d1 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d2-As_3_d2 @atom:In_3_d2 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d2-As_3_d2 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d2-As_3_d2 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d2-As_3_d2 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d2-As_3_d2 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d2-As_3_d2 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d2-As_3_d2 @atom:Te_3_d1 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d2-As_3_d2 @atom:Te_3_d2 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d2-As_3_d2 @atom:Te_3_d3 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d2-As_3_d2 @atom:Te_3_d5 @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Na-B_2w_d2-As_3_d2 @atom:Na @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Ca-B_2w_d2-As_3_d2 @atom:Ca @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Fe-B_2w_d2-As_3_d2 @atom:Fe @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Zn-B_2w_d2-As_3_d2 @atom:Zn @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Hw-B_2w_d2-As_3_d2 @atom:H* @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:C_3w-B_2w_d2-As_3_d2 @atom:C_3* @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:C_1w-B_2w_d2-As_3_d2 @atom:C_1* @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:N_3w-B_2w_d2-As_3_d2 @atom:N_3* @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:N_1w-B_2w_d2-As_3_d2 @atom:N_1* @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:O_3w-B_2w_d2-As_3_d2 @atom:O_3* @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:O_1w-B_2w_d2-As_3_d2 @atom:O_1* @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:Fw-B_2w_d2-As_3_d2 @atom:F* @atom:B_2*_d2 @atom:As_3_d2 @atom:* @dihedral:B_3-B_2w_d2-As_3_d3 @atom:B_3 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Cl-B_2w_d2-As_3_d3 @atom:Cl @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Br-B_2w_d2-As_3_d3 @atom:Br @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:I-B_2w_d2-As_3_d3 @atom:I @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Al_3_d1-B_2w_d2-As_3_d3 @atom:Al_3_d1 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Al_3_d2-B_2w_d2-As_3_d3 @atom:Al_3_d2 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Si_3-B_2w_d2-As_3_d3 @atom:Si_3 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:P_3_d2-B_2w_d2-As_3_d3 @atom:P_3_d2 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:P_3_d3-B_2w_d2-As_3_d3 @atom:P_3_d3 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:P_3_d4-B_2w_d2-As_3_d3 @atom:P_3_d4 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:S_3-B_2w_d2-As_3_d3 @atom:S_3 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Ga_3-B_2w_d2-As_3_d3 @atom:Ga_3 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Ge_3_d1-B_2w_d2-As_3_d3 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Ge_3_d2-B_2w_d2-As_3_d3 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Ge_3_d3-B_2w_d2-As_3_d3 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:As_3_d1-B_2w_d2-As_3_d3 @atom:As_3_d1 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:As_3_d2-B_2w_d2-As_3_d3 @atom:As_3_d2 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:As_3_d3-B_2w_d2-As_3_d3 @atom:As_3_d3 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:As_3_d4-B_2w_d2-As_3_d3 @atom:As_3_d4 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Se_3_d1-B_2w_d2-As_3_d3 @atom:Se_3_d1 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Se_3_d2-B_2w_d2-As_3_d3 @atom:Se_3_d2 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Se_3_d3-B_2w_d2-As_3_d3 @atom:Se_3_d3 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Se_3_d5-B_2w_d2-As_3_d3 @atom:Se_3_d5 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:In_3_d1-B_2w_d2-As_3_d3 @atom:In_3_d1 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:In_3_d2-B_2w_d2-As_3_d3 @atom:In_3_d2 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Sn_3_d2-B_2w_d2-As_3_d3 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Sn_3_d3-B_2w_d2-As_3_d3 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Sb_3_d2-B_2w_d2-As_3_d3 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Sb_3_d3-B_2w_d2-As_3_d3 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Sb_3_d4-B_2w_d2-As_3_d3 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Te_3_d1-B_2w_d2-As_3_d3 @atom:Te_3_d1 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Te_3_d2-B_2w_d2-As_3_d3 @atom:Te_3_d2 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Te_3_d3-B_2w_d2-As_3_d3 @atom:Te_3_d3 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Te_3_d5-B_2w_d2-As_3_d3 @atom:Te_3_d5 @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Na-B_2w_d2-As_3_d3 @atom:Na @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Ca-B_2w_d2-As_3_d3 @atom:Ca @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Fe-B_2w_d2-As_3_d3 @atom:Fe @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Zn-B_2w_d2-As_3_d3 @atom:Zn @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Hw-B_2w_d2-As_3_d3 @atom:H* @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:C_3w-B_2w_d2-As_3_d3 @atom:C_3* @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:C_1w-B_2w_d2-As_3_d3 @atom:C_1* @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:N_3w-B_2w_d2-As_3_d3 @atom:N_3* @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:N_1w-B_2w_d2-As_3_d3 @atom:N_1* @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:O_3w-B_2w_d2-As_3_d3 @atom:O_3* @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:O_1w-B_2w_d2-As_3_d3 @atom:O_1* @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:Fw-B_2w_d2-As_3_d3 @atom:F* @atom:B_2*_d2 @atom:As_3_d3 @atom:* @dihedral:B_3-B_2w_d2-As_3_d4 @atom:B_3 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Cl-B_2w_d2-As_3_d4 @atom:Cl @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Br-B_2w_d2-As_3_d4 @atom:Br @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:I-B_2w_d2-As_3_d4 @atom:I @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Al_3_d1-B_2w_d2-As_3_d4 @atom:Al_3_d1 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Al_3_d2-B_2w_d2-As_3_d4 @atom:Al_3_d2 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Si_3-B_2w_d2-As_3_d4 @atom:Si_3 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:P_3_d2-B_2w_d2-As_3_d4 @atom:P_3_d2 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:P_3_d3-B_2w_d2-As_3_d4 @atom:P_3_d3 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:P_3_d4-B_2w_d2-As_3_d4 @atom:P_3_d4 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:S_3-B_2w_d2-As_3_d4 @atom:S_3 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Ga_3-B_2w_d2-As_3_d4 @atom:Ga_3 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Ge_3_d1-B_2w_d2-As_3_d4 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Ge_3_d2-B_2w_d2-As_3_d4 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Ge_3_d3-B_2w_d2-As_3_d4 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:As_3_d1-B_2w_d2-As_3_d4 @atom:As_3_d1 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:As_3_d2-B_2w_d2-As_3_d4 @atom:As_3_d2 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:As_3_d3-B_2w_d2-As_3_d4 @atom:As_3_d3 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:As_3_d4-B_2w_d2-As_3_d4 @atom:As_3_d4 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Se_3_d1-B_2w_d2-As_3_d4 @atom:Se_3_d1 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Se_3_d2-B_2w_d2-As_3_d4 @atom:Se_3_d2 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Se_3_d3-B_2w_d2-As_3_d4 @atom:Se_3_d3 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Se_3_d5-B_2w_d2-As_3_d4 @atom:Se_3_d5 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:In_3_d1-B_2w_d2-As_3_d4 @atom:In_3_d1 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:In_3_d2-B_2w_d2-As_3_d4 @atom:In_3_d2 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Sn_3_d2-B_2w_d2-As_3_d4 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Sn_3_d3-B_2w_d2-As_3_d4 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Sb_3_d2-B_2w_d2-As_3_d4 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Sb_3_d3-B_2w_d2-As_3_d4 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Sb_3_d4-B_2w_d2-As_3_d4 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Te_3_d1-B_2w_d2-As_3_d4 @atom:Te_3_d1 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Te_3_d2-B_2w_d2-As_3_d4 @atom:Te_3_d2 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Te_3_d3-B_2w_d2-As_3_d4 @atom:Te_3_d3 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Te_3_d5-B_2w_d2-As_3_d4 @atom:Te_3_d5 @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Na-B_2w_d2-As_3_d4 @atom:Na @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Ca-B_2w_d2-As_3_d4 @atom:Ca @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Fe-B_2w_d2-As_3_d4 @atom:Fe @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Zn-B_2w_d2-As_3_d4 @atom:Zn @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Hw-B_2w_d2-As_3_d4 @atom:H* @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:C_3w-B_2w_d2-As_3_d4 @atom:C_3* @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:C_1w-B_2w_d2-As_3_d4 @atom:C_1* @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:N_3w-B_2w_d2-As_3_d4 @atom:N_3* @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:N_1w-B_2w_d2-As_3_d4 @atom:N_1* @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:O_3w-B_2w_d2-As_3_d4 @atom:O_3* @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:O_1w-B_2w_d2-As_3_d4 @atom:O_1* @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:Fw-B_2w_d2-As_3_d4 @atom:F* @atom:B_2*_d2 @atom:As_3_d4 @atom:* @dihedral:B_3-B_2w_d2-Se_3_d1 @atom:B_3 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Cl-B_2w_d2-Se_3_d1 @atom:Cl @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Br-B_2w_d2-Se_3_d1 @atom:Br @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:I-B_2w_d2-Se_3_d1 @atom:I @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Al_3_d1-B_2w_d2-Se_3_d1 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Al_3_d2-B_2w_d2-Se_3_d1 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Si_3-B_2w_d2-Se_3_d1 @atom:Si_3 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:P_3_d2-B_2w_d2-Se_3_d1 @atom:P_3_d2 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:P_3_d3-B_2w_d2-Se_3_d1 @atom:P_3_d3 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:P_3_d4-B_2w_d2-Se_3_d1 @atom:P_3_d4 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:S_3-B_2w_d2-Se_3_d1 @atom:S_3 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Ga_3-B_2w_d2-Se_3_d1 @atom:Ga_3 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Se_3_d1 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Se_3_d1 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Se_3_d1 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:As_3_d1-B_2w_d2-Se_3_d1 @atom:As_3_d1 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:As_3_d2-B_2w_d2-Se_3_d1 @atom:As_3_d2 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:As_3_d3-B_2w_d2-Se_3_d1 @atom:As_3_d3 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:As_3_d4-B_2w_d2-Se_3_d1 @atom:As_3_d4 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Se_3_d1-B_2w_d2-Se_3_d1 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Se_3_d2-B_2w_d2-Se_3_d1 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Se_3_d3-B_2w_d2-Se_3_d1 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Se_3_d5-B_2w_d2-Se_3_d1 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:In_3_d1-B_2w_d2-Se_3_d1 @atom:In_3_d1 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:In_3_d2-B_2w_d2-Se_3_d1 @atom:In_3_d2 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Se_3_d1 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Se_3_d1 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Se_3_d1 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Se_3_d1 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Se_3_d1 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Te_3_d1-B_2w_d2-Se_3_d1 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Te_3_d2-B_2w_d2-Se_3_d1 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Te_3_d3-B_2w_d2-Se_3_d1 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Te_3_d5-B_2w_d2-Se_3_d1 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Na-B_2w_d2-Se_3_d1 @atom:Na @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Ca-B_2w_d2-Se_3_d1 @atom:Ca @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Fe-B_2w_d2-Se_3_d1 @atom:Fe @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Zn-B_2w_d2-Se_3_d1 @atom:Zn @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Hw-B_2w_d2-Se_3_d1 @atom:H* @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:C_3w-B_2w_d2-Se_3_d1 @atom:C_3* @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:C_1w-B_2w_d2-Se_3_d1 @atom:C_1* @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:N_3w-B_2w_d2-Se_3_d1 @atom:N_3* @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:N_1w-B_2w_d2-Se_3_d1 @atom:N_1* @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:O_3w-B_2w_d2-Se_3_d1 @atom:O_3* @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:O_1w-B_2w_d2-Se_3_d1 @atom:O_1* @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:Fw-B_2w_d2-Se_3_d1 @atom:F* @atom:B_2*_d2 @atom:Se_3_d1 @atom:* @dihedral:B_3-B_2w_d2-Se_3_d2 @atom:B_3 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Cl-B_2w_d2-Se_3_d2 @atom:Cl @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Br-B_2w_d2-Se_3_d2 @atom:Br @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:I-B_2w_d2-Se_3_d2 @atom:I @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d2-Se_3_d2 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d2-Se_3_d2 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Si_3-B_2w_d2-Se_3_d2 @atom:Si_3 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d2-Se_3_d2 @atom:P_3_d2 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d2-Se_3_d2 @atom:P_3_d3 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d2-Se_3_d2 @atom:P_3_d4 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:S_3-B_2w_d2-Se_3_d2 @atom:S_3 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Ga_3-B_2w_d2-Se_3_d2 @atom:Ga_3 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Se_3_d2 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Se_3_d2 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Se_3_d2 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d2-Se_3_d2 @atom:As_3_d1 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d2-Se_3_d2 @atom:As_3_d2 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d2-Se_3_d2 @atom:As_3_d3 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d2-Se_3_d2 @atom:As_3_d4 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d2-Se_3_d2 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d2-Se_3_d2 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d2-Se_3_d2 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d2-Se_3_d2 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d2-Se_3_d2 @atom:In_3_d1 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d2-Se_3_d2 @atom:In_3_d2 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Se_3_d2 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Se_3_d2 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Se_3_d2 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Se_3_d2 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Se_3_d2 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d2-Se_3_d2 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d2-Se_3_d2 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d2-Se_3_d2 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d2-Se_3_d2 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Na-B_2w_d2-Se_3_d2 @atom:Na @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Ca-B_2w_d2-Se_3_d2 @atom:Ca @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Fe-B_2w_d2-Se_3_d2 @atom:Fe @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Zn-B_2w_d2-Se_3_d2 @atom:Zn @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Hw-B_2w_d2-Se_3_d2 @atom:H* @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:C_3w-B_2w_d2-Se_3_d2 @atom:C_3* @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:C_1w-B_2w_d2-Se_3_d2 @atom:C_1* @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:N_3w-B_2w_d2-Se_3_d2 @atom:N_3* @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:N_1w-B_2w_d2-Se_3_d2 @atom:N_1* @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:O_3w-B_2w_d2-Se_3_d2 @atom:O_3* @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:O_1w-B_2w_d2-Se_3_d2 @atom:O_1* @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:Fw-B_2w_d2-Se_3_d2 @atom:F* @atom:B_2*_d2 @atom:Se_3_d2 @atom:* @dihedral:B_3-B_2w_d2-Se_3_d3 @atom:B_3 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Cl-B_2w_d2-Se_3_d3 @atom:Cl @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Br-B_2w_d2-Se_3_d3 @atom:Br @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:I-B_2w_d2-Se_3_d3 @atom:I @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Al_3_d1-B_2w_d2-Se_3_d3 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Al_3_d2-B_2w_d2-Se_3_d3 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Si_3-B_2w_d2-Se_3_d3 @atom:Si_3 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:P_3_d2-B_2w_d2-Se_3_d3 @atom:P_3_d2 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:P_3_d3-B_2w_d2-Se_3_d3 @atom:P_3_d3 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:P_3_d4-B_2w_d2-Se_3_d3 @atom:P_3_d4 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:S_3-B_2w_d2-Se_3_d3 @atom:S_3 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Ga_3-B_2w_d2-Se_3_d3 @atom:Ga_3 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Se_3_d3 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Se_3_d3 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Se_3_d3 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:As_3_d1-B_2w_d2-Se_3_d3 @atom:As_3_d1 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:As_3_d2-B_2w_d2-Se_3_d3 @atom:As_3_d2 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:As_3_d3-B_2w_d2-Se_3_d3 @atom:As_3_d3 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:As_3_d4-B_2w_d2-Se_3_d3 @atom:As_3_d4 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Se_3_d1-B_2w_d2-Se_3_d3 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Se_3_d2-B_2w_d2-Se_3_d3 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Se_3_d3-B_2w_d2-Se_3_d3 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Se_3_d5-B_2w_d2-Se_3_d3 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:In_3_d1-B_2w_d2-Se_3_d3 @atom:In_3_d1 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:In_3_d2-B_2w_d2-Se_3_d3 @atom:In_3_d2 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Se_3_d3 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Se_3_d3 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Se_3_d3 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Se_3_d3 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Se_3_d3 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Te_3_d1-B_2w_d2-Se_3_d3 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Te_3_d2-B_2w_d2-Se_3_d3 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Te_3_d3-B_2w_d2-Se_3_d3 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Te_3_d5-B_2w_d2-Se_3_d3 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Na-B_2w_d2-Se_3_d3 @atom:Na @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Ca-B_2w_d2-Se_3_d3 @atom:Ca @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Fe-B_2w_d2-Se_3_d3 @atom:Fe @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Zn-B_2w_d2-Se_3_d3 @atom:Zn @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Hw-B_2w_d2-Se_3_d3 @atom:H* @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:C_3w-B_2w_d2-Se_3_d3 @atom:C_3* @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:C_1w-B_2w_d2-Se_3_d3 @atom:C_1* @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:N_3w-B_2w_d2-Se_3_d3 @atom:N_3* @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:N_1w-B_2w_d2-Se_3_d3 @atom:N_1* @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:O_3w-B_2w_d2-Se_3_d3 @atom:O_3* @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:O_1w-B_2w_d2-Se_3_d3 @atom:O_1* @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:Fw-B_2w_d2-Se_3_d3 @atom:F* @atom:B_2*_d2 @atom:Se_3_d3 @atom:* @dihedral:B_3-B_2w_d2-Se_3_d5 @atom:B_3 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Cl-B_2w_d2-Se_3_d5 @atom:Cl @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Br-B_2w_d2-Se_3_d5 @atom:Br @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:I-B_2w_d2-Se_3_d5 @atom:I @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Al_3_d1-B_2w_d2-Se_3_d5 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Al_3_d2-B_2w_d2-Se_3_d5 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Si_3-B_2w_d2-Se_3_d5 @atom:Si_3 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:P_3_d2-B_2w_d2-Se_3_d5 @atom:P_3_d2 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:P_3_d3-B_2w_d2-Se_3_d5 @atom:P_3_d3 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:P_3_d4-B_2w_d2-Se_3_d5 @atom:P_3_d4 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:S_3-B_2w_d2-Se_3_d5 @atom:S_3 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Ga_3-B_2w_d2-Se_3_d5 @atom:Ga_3 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Se_3_d5 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Se_3_d5 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Se_3_d5 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:As_3_d1-B_2w_d2-Se_3_d5 @atom:As_3_d1 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:As_3_d2-B_2w_d2-Se_3_d5 @atom:As_3_d2 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:As_3_d3-B_2w_d2-Se_3_d5 @atom:As_3_d3 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:As_3_d4-B_2w_d2-Se_3_d5 @atom:As_3_d4 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Se_3_d1-B_2w_d2-Se_3_d5 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Se_3_d2-B_2w_d2-Se_3_d5 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Se_3_d3-B_2w_d2-Se_3_d5 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Se_3_d5-B_2w_d2-Se_3_d5 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:In_3_d1-B_2w_d2-Se_3_d5 @atom:In_3_d1 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:In_3_d2-B_2w_d2-Se_3_d5 @atom:In_3_d2 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Se_3_d5 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Se_3_d5 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Se_3_d5 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Se_3_d5 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Se_3_d5 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Te_3_d1-B_2w_d2-Se_3_d5 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Te_3_d2-B_2w_d2-Se_3_d5 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Te_3_d3-B_2w_d2-Se_3_d5 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Te_3_d5-B_2w_d2-Se_3_d5 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Na-B_2w_d2-Se_3_d5 @atom:Na @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Ca-B_2w_d2-Se_3_d5 @atom:Ca @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Fe-B_2w_d2-Se_3_d5 @atom:Fe @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Zn-B_2w_d2-Se_3_d5 @atom:Zn @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Hw-B_2w_d2-Se_3_d5 @atom:H* @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:C_3w-B_2w_d2-Se_3_d5 @atom:C_3* @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:C_1w-B_2w_d2-Se_3_d5 @atom:C_1* @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:N_3w-B_2w_d2-Se_3_d5 @atom:N_3* @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:N_1w-B_2w_d2-Se_3_d5 @atom:N_1* @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:O_3w-B_2w_d2-Se_3_d5 @atom:O_3* @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:O_1w-B_2w_d2-Se_3_d5 @atom:O_1* @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:Fw-B_2w_d2-Se_3_d5 @atom:F* @atom:B_2*_d2 @atom:Se_3_d5 @atom:* @dihedral:B_3-B_2w_d2-In_3_d1 @atom:B_3 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Cl-B_2w_d2-In_3_d1 @atom:Cl @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Br-B_2w_d2-In_3_d1 @atom:Br @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:I-B_2w_d2-In_3_d1 @atom:I @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Al_3_d1-B_2w_d2-In_3_d1 @atom:Al_3_d1 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Al_3_d2-B_2w_d2-In_3_d1 @atom:Al_3_d2 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Si_3-B_2w_d2-In_3_d1 @atom:Si_3 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:P_3_d2-B_2w_d2-In_3_d1 @atom:P_3_d2 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:P_3_d3-B_2w_d2-In_3_d1 @atom:P_3_d3 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:P_3_d4-B_2w_d2-In_3_d1 @atom:P_3_d4 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:S_3-B_2w_d2-In_3_d1 @atom:S_3 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Ga_3-B_2w_d2-In_3_d1 @atom:Ga_3 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Ge_3_d1-B_2w_d2-In_3_d1 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Ge_3_d2-B_2w_d2-In_3_d1 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Ge_3_d3-B_2w_d2-In_3_d1 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:As_3_d1-B_2w_d2-In_3_d1 @atom:As_3_d1 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:As_3_d2-B_2w_d2-In_3_d1 @atom:As_3_d2 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:As_3_d3-B_2w_d2-In_3_d1 @atom:As_3_d3 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:As_3_d4-B_2w_d2-In_3_d1 @atom:As_3_d4 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Se_3_d1-B_2w_d2-In_3_d1 @atom:Se_3_d1 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Se_3_d2-B_2w_d2-In_3_d1 @atom:Se_3_d2 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Se_3_d3-B_2w_d2-In_3_d1 @atom:Se_3_d3 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Se_3_d5-B_2w_d2-In_3_d1 @atom:Se_3_d5 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:In_3_d1-B_2w_d2-In_3_d1 @atom:In_3_d1 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:In_3_d2-B_2w_d2-In_3_d1 @atom:In_3_d2 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Sn_3_d2-B_2w_d2-In_3_d1 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Sn_3_d3-B_2w_d2-In_3_d1 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Sb_3_d2-B_2w_d2-In_3_d1 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Sb_3_d3-B_2w_d2-In_3_d1 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Sb_3_d4-B_2w_d2-In_3_d1 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Te_3_d1-B_2w_d2-In_3_d1 @atom:Te_3_d1 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Te_3_d2-B_2w_d2-In_3_d1 @atom:Te_3_d2 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Te_3_d3-B_2w_d2-In_3_d1 @atom:Te_3_d3 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Te_3_d5-B_2w_d2-In_3_d1 @atom:Te_3_d5 @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Na-B_2w_d2-In_3_d1 @atom:Na @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Ca-B_2w_d2-In_3_d1 @atom:Ca @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Fe-B_2w_d2-In_3_d1 @atom:Fe @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Zn-B_2w_d2-In_3_d1 @atom:Zn @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Hw-B_2w_d2-In_3_d1 @atom:H* @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:C_3w-B_2w_d2-In_3_d1 @atom:C_3* @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:C_1w-B_2w_d2-In_3_d1 @atom:C_1* @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:N_3w-B_2w_d2-In_3_d1 @atom:N_3* @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:N_1w-B_2w_d2-In_3_d1 @atom:N_1* @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:O_3w-B_2w_d2-In_3_d1 @atom:O_3* @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:O_1w-B_2w_d2-In_3_d1 @atom:O_1* @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:Fw-B_2w_d2-In_3_d1 @atom:F* @atom:B_2*_d2 @atom:In_3_d1 @atom:* @dihedral:B_3-B_2w_d2-In_3_d2 @atom:B_3 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Cl-B_2w_d2-In_3_d2 @atom:Cl @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Br-B_2w_d2-In_3_d2 @atom:Br @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:I-B_2w_d2-In_3_d2 @atom:I @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d2-In_3_d2 @atom:Al_3_d1 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d2-In_3_d2 @atom:Al_3_d2 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Si_3-B_2w_d2-In_3_d2 @atom:Si_3 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d2-In_3_d2 @atom:P_3_d2 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d2-In_3_d2 @atom:P_3_d3 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d2-In_3_d2 @atom:P_3_d4 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:S_3-B_2w_d2-In_3_d2 @atom:S_3 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Ga_3-B_2w_d2-In_3_d2 @atom:Ga_3 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d2-In_3_d2 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d2-In_3_d2 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d2-In_3_d2 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d2-In_3_d2 @atom:As_3_d1 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d2-In_3_d2 @atom:As_3_d2 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d2-In_3_d2 @atom:As_3_d3 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d2-In_3_d2 @atom:As_3_d4 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d2-In_3_d2 @atom:Se_3_d1 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d2-In_3_d2 @atom:Se_3_d2 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d2-In_3_d2 @atom:Se_3_d3 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d2-In_3_d2 @atom:Se_3_d5 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d2-In_3_d2 @atom:In_3_d1 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d2-In_3_d2 @atom:In_3_d2 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d2-In_3_d2 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d2-In_3_d2 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d2-In_3_d2 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d2-In_3_d2 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d2-In_3_d2 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d2-In_3_d2 @atom:Te_3_d1 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d2-In_3_d2 @atom:Te_3_d2 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d2-In_3_d2 @atom:Te_3_d3 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d2-In_3_d2 @atom:Te_3_d5 @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Na-B_2w_d2-In_3_d2 @atom:Na @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Ca-B_2w_d2-In_3_d2 @atom:Ca @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Fe-B_2w_d2-In_3_d2 @atom:Fe @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Zn-B_2w_d2-In_3_d2 @atom:Zn @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Hw-B_2w_d2-In_3_d2 @atom:H* @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:C_3w-B_2w_d2-In_3_d2 @atom:C_3* @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:C_1w-B_2w_d2-In_3_d2 @atom:C_1* @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:N_3w-B_2w_d2-In_3_d2 @atom:N_3* @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:N_1w-B_2w_d2-In_3_d2 @atom:N_1* @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:O_3w-B_2w_d2-In_3_d2 @atom:O_3* @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:O_1w-B_2w_d2-In_3_d2 @atom:O_1* @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:Fw-B_2w_d2-In_3_d2 @atom:F* @atom:B_2*_d2 @atom:In_3_d2 @atom:* @dihedral:B_3-B_2w_d2-Sn_3_d2 @atom:B_3 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Cl-B_2w_d2-Sn_3_d2 @atom:Cl @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Br-B_2w_d2-Sn_3_d2 @atom:Br @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:I-B_2w_d2-Sn_3_d2 @atom:I @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d2-Sn_3_d2 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d2-Sn_3_d2 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Si_3-B_2w_d2-Sn_3_d2 @atom:Si_3 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d2-Sn_3_d2 @atom:P_3_d2 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d2-Sn_3_d2 @atom:P_3_d3 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d2-Sn_3_d2 @atom:P_3_d4 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:S_3-B_2w_d2-Sn_3_d2 @atom:S_3 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Ga_3-B_2w_d2-Sn_3_d2 @atom:Ga_3 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Sn_3_d2 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Sn_3_d2 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Sn_3_d2 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d2-Sn_3_d2 @atom:As_3_d1 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d2-Sn_3_d2 @atom:As_3_d2 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d2-Sn_3_d2 @atom:As_3_d3 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d2-Sn_3_d2 @atom:As_3_d4 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d2-Sn_3_d2 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d2-Sn_3_d2 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d2-Sn_3_d2 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d2-Sn_3_d2 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d2-Sn_3_d2 @atom:In_3_d1 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d2-Sn_3_d2 @atom:In_3_d2 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Sn_3_d2 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Sn_3_d2 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Sn_3_d2 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Sn_3_d2 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Sn_3_d2 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d2-Sn_3_d2 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d2-Sn_3_d2 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d2-Sn_3_d2 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d2-Sn_3_d2 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Na-B_2w_d2-Sn_3_d2 @atom:Na @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Ca-B_2w_d2-Sn_3_d2 @atom:Ca @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Fe-B_2w_d2-Sn_3_d2 @atom:Fe @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Zn-B_2w_d2-Sn_3_d2 @atom:Zn @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Hw-B_2w_d2-Sn_3_d2 @atom:H* @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:C_3w-B_2w_d2-Sn_3_d2 @atom:C_3* @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:C_1w-B_2w_d2-Sn_3_d2 @atom:C_1* @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:N_3w-B_2w_d2-Sn_3_d2 @atom:N_3* @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:N_1w-B_2w_d2-Sn_3_d2 @atom:N_1* @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:O_3w-B_2w_d2-Sn_3_d2 @atom:O_3* @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:O_1w-B_2w_d2-Sn_3_d2 @atom:O_1* @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:Fw-B_2w_d2-Sn_3_d2 @atom:F* @atom:B_2*_d2 @atom:Sn_3_d2 @atom:* @dihedral:B_3-B_2w_d2-Sn_3_d3 @atom:B_3 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Cl-B_2w_d2-Sn_3_d3 @atom:Cl @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Br-B_2w_d2-Sn_3_d3 @atom:Br @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:I-B_2w_d2-Sn_3_d3 @atom:I @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d1-B_2w_d2-Sn_3_d3 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d2-B_2w_d2-Sn_3_d3 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Si_3-B_2w_d2-Sn_3_d3 @atom:Si_3 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:P_3_d2-B_2w_d2-Sn_3_d3 @atom:P_3_d2 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:P_3_d3-B_2w_d2-Sn_3_d3 @atom:P_3_d3 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:P_3_d4-B_2w_d2-Sn_3_d3 @atom:P_3_d4 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:S_3-B_2w_d2-Sn_3_d3 @atom:S_3 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Ga_3-B_2w_d2-Sn_3_d3 @atom:Ga_3 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Sn_3_d3 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Sn_3_d3 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Sn_3_d3 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:As_3_d1-B_2w_d2-Sn_3_d3 @atom:As_3_d1 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:As_3_d2-B_2w_d2-Sn_3_d3 @atom:As_3_d2 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:As_3_d3-B_2w_d2-Sn_3_d3 @atom:As_3_d3 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:As_3_d4-B_2w_d2-Sn_3_d3 @atom:As_3_d4 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d1-B_2w_d2-Sn_3_d3 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d2-B_2w_d2-Sn_3_d3 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d3-B_2w_d2-Sn_3_d3 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d5-B_2w_d2-Sn_3_d3 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:In_3_d1-B_2w_d2-Sn_3_d3 @atom:In_3_d1 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:In_3_d2-B_2w_d2-Sn_3_d3 @atom:In_3_d2 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Sn_3_d3 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Sn_3_d3 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Sn_3_d3 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Sn_3_d3 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Sn_3_d3 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d1-B_2w_d2-Sn_3_d3 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d2-B_2w_d2-Sn_3_d3 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d3-B_2w_d2-Sn_3_d3 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d5-B_2w_d2-Sn_3_d3 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Na-B_2w_d2-Sn_3_d3 @atom:Na @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Ca-B_2w_d2-Sn_3_d3 @atom:Ca @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Fe-B_2w_d2-Sn_3_d3 @atom:Fe @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Zn-B_2w_d2-Sn_3_d3 @atom:Zn @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Hw-B_2w_d2-Sn_3_d3 @atom:H* @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:C_3w-B_2w_d2-Sn_3_d3 @atom:C_3* @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:C_1w-B_2w_d2-Sn_3_d3 @atom:C_1* @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:N_3w-B_2w_d2-Sn_3_d3 @atom:N_3* @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:N_1w-B_2w_d2-Sn_3_d3 @atom:N_1* @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:O_3w-B_2w_d2-Sn_3_d3 @atom:O_3* @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:O_1w-B_2w_d2-Sn_3_d3 @atom:O_1* @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:Fw-B_2w_d2-Sn_3_d3 @atom:F* @atom:B_2*_d2 @atom:Sn_3_d3 @atom:* @dihedral:B_3-B_2w_d2-Sb_3_d2 @atom:B_3 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Cl-B_2w_d2-Sb_3_d2 @atom:Cl @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Br-B_2w_d2-Sb_3_d2 @atom:Br @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:I-B_2w_d2-Sb_3_d2 @atom:I @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d2-Sb_3_d2 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d2-Sb_3_d2 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Si_3-B_2w_d2-Sb_3_d2 @atom:Si_3 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d2-Sb_3_d2 @atom:P_3_d2 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d2-Sb_3_d2 @atom:P_3_d3 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d2-Sb_3_d2 @atom:P_3_d4 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:S_3-B_2w_d2-Sb_3_d2 @atom:S_3 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Ga_3-B_2w_d2-Sb_3_d2 @atom:Ga_3 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Sb_3_d2 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Sb_3_d2 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Sb_3_d2 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d2-Sb_3_d2 @atom:As_3_d1 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d2-Sb_3_d2 @atom:As_3_d2 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d2-Sb_3_d2 @atom:As_3_d3 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d2-Sb_3_d2 @atom:As_3_d4 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d2-Sb_3_d2 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d2-Sb_3_d2 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d2-Sb_3_d2 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d2-Sb_3_d2 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d2-Sb_3_d2 @atom:In_3_d1 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d2-Sb_3_d2 @atom:In_3_d2 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Sb_3_d2 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Sb_3_d2 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Sb_3_d2 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Sb_3_d2 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Sb_3_d2 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d2-Sb_3_d2 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d2-Sb_3_d2 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d2-Sb_3_d2 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d2-Sb_3_d2 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Na-B_2w_d2-Sb_3_d2 @atom:Na @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Ca-B_2w_d2-Sb_3_d2 @atom:Ca @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Fe-B_2w_d2-Sb_3_d2 @atom:Fe @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Zn-B_2w_d2-Sb_3_d2 @atom:Zn @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Hw-B_2w_d2-Sb_3_d2 @atom:H* @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:C_3w-B_2w_d2-Sb_3_d2 @atom:C_3* @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:C_1w-B_2w_d2-Sb_3_d2 @atom:C_1* @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:N_3w-B_2w_d2-Sb_3_d2 @atom:N_3* @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:N_1w-B_2w_d2-Sb_3_d2 @atom:N_1* @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:O_3w-B_2w_d2-Sb_3_d2 @atom:O_3* @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:O_1w-B_2w_d2-Sb_3_d2 @atom:O_1* @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:Fw-B_2w_d2-Sb_3_d2 @atom:F* @atom:B_2*_d2 @atom:Sb_3_d2 @atom:* @dihedral:B_3-B_2w_d2-Sb_3_d3 @atom:B_3 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Cl-B_2w_d2-Sb_3_d3 @atom:Cl @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Br-B_2w_d2-Sb_3_d3 @atom:Br @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:I-B_2w_d2-Sb_3_d3 @atom:I @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d1-B_2w_d2-Sb_3_d3 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d2-B_2w_d2-Sb_3_d3 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Si_3-B_2w_d2-Sb_3_d3 @atom:Si_3 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:P_3_d2-B_2w_d2-Sb_3_d3 @atom:P_3_d2 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:P_3_d3-B_2w_d2-Sb_3_d3 @atom:P_3_d3 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:P_3_d4-B_2w_d2-Sb_3_d3 @atom:P_3_d4 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:S_3-B_2w_d2-Sb_3_d3 @atom:S_3 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Ga_3-B_2w_d2-Sb_3_d3 @atom:Ga_3 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Sb_3_d3 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Sb_3_d3 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Sb_3_d3 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:As_3_d1-B_2w_d2-Sb_3_d3 @atom:As_3_d1 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:As_3_d2-B_2w_d2-Sb_3_d3 @atom:As_3_d2 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:As_3_d3-B_2w_d2-Sb_3_d3 @atom:As_3_d3 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:As_3_d4-B_2w_d2-Sb_3_d3 @atom:As_3_d4 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d1-B_2w_d2-Sb_3_d3 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d2-B_2w_d2-Sb_3_d3 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d3-B_2w_d2-Sb_3_d3 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d5-B_2w_d2-Sb_3_d3 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:In_3_d1-B_2w_d2-Sb_3_d3 @atom:In_3_d1 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:In_3_d2-B_2w_d2-Sb_3_d3 @atom:In_3_d2 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Sb_3_d3 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Sb_3_d3 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Sb_3_d3 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Sb_3_d3 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Sb_3_d3 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d1-B_2w_d2-Sb_3_d3 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d2-B_2w_d2-Sb_3_d3 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d3-B_2w_d2-Sb_3_d3 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d5-B_2w_d2-Sb_3_d3 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Na-B_2w_d2-Sb_3_d3 @atom:Na @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Ca-B_2w_d2-Sb_3_d3 @atom:Ca @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Fe-B_2w_d2-Sb_3_d3 @atom:Fe @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Zn-B_2w_d2-Sb_3_d3 @atom:Zn @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Hw-B_2w_d2-Sb_3_d3 @atom:H* @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:C_3w-B_2w_d2-Sb_3_d3 @atom:C_3* @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:C_1w-B_2w_d2-Sb_3_d3 @atom:C_1* @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:N_3w-B_2w_d2-Sb_3_d3 @atom:N_3* @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:N_1w-B_2w_d2-Sb_3_d3 @atom:N_1* @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:O_3w-B_2w_d2-Sb_3_d3 @atom:O_3* @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:O_1w-B_2w_d2-Sb_3_d3 @atom:O_1* @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:Fw-B_2w_d2-Sb_3_d3 @atom:F* @atom:B_2*_d2 @atom:Sb_3_d3 @atom:* @dihedral:B_3-B_2w_d2-Sb_3_d4 @atom:B_3 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Cl-B_2w_d2-Sb_3_d4 @atom:Cl @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Br-B_2w_d2-Sb_3_d4 @atom:Br @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:I-B_2w_d2-Sb_3_d4 @atom:I @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d1-B_2w_d2-Sb_3_d4 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d2-B_2w_d2-Sb_3_d4 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Si_3-B_2w_d2-Sb_3_d4 @atom:Si_3 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:P_3_d2-B_2w_d2-Sb_3_d4 @atom:P_3_d2 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:P_3_d3-B_2w_d2-Sb_3_d4 @atom:P_3_d3 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:P_3_d4-B_2w_d2-Sb_3_d4 @atom:P_3_d4 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:S_3-B_2w_d2-Sb_3_d4 @atom:S_3 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Ga_3-B_2w_d2-Sb_3_d4 @atom:Ga_3 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Sb_3_d4 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Sb_3_d4 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Sb_3_d4 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:As_3_d1-B_2w_d2-Sb_3_d4 @atom:As_3_d1 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:As_3_d2-B_2w_d2-Sb_3_d4 @atom:As_3_d2 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:As_3_d3-B_2w_d2-Sb_3_d4 @atom:As_3_d3 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:As_3_d4-B_2w_d2-Sb_3_d4 @atom:As_3_d4 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d1-B_2w_d2-Sb_3_d4 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d2-B_2w_d2-Sb_3_d4 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d3-B_2w_d2-Sb_3_d4 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d5-B_2w_d2-Sb_3_d4 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:In_3_d1-B_2w_d2-Sb_3_d4 @atom:In_3_d1 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:In_3_d2-B_2w_d2-Sb_3_d4 @atom:In_3_d2 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Sb_3_d4 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Sb_3_d4 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Sb_3_d4 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Sb_3_d4 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Sb_3_d4 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d1-B_2w_d2-Sb_3_d4 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d2-B_2w_d2-Sb_3_d4 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d3-B_2w_d2-Sb_3_d4 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d5-B_2w_d2-Sb_3_d4 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Na-B_2w_d2-Sb_3_d4 @atom:Na @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Ca-B_2w_d2-Sb_3_d4 @atom:Ca @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Fe-B_2w_d2-Sb_3_d4 @atom:Fe @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Zn-B_2w_d2-Sb_3_d4 @atom:Zn @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Hw-B_2w_d2-Sb_3_d4 @atom:H* @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:C_3w-B_2w_d2-Sb_3_d4 @atom:C_3* @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:C_1w-B_2w_d2-Sb_3_d4 @atom:C_1* @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:N_3w-B_2w_d2-Sb_3_d4 @atom:N_3* @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:N_1w-B_2w_d2-Sb_3_d4 @atom:N_1* @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:O_3w-B_2w_d2-Sb_3_d4 @atom:O_3* @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:O_1w-B_2w_d2-Sb_3_d4 @atom:O_1* @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:Fw-B_2w_d2-Sb_3_d4 @atom:F* @atom:B_2*_d2 @atom:Sb_3_d4 @atom:* @dihedral:B_3-B_2w_d2-Te_3_d1 @atom:B_3 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Cl-B_2w_d2-Te_3_d1 @atom:Cl @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Br-B_2w_d2-Te_3_d1 @atom:Br @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:I-B_2w_d2-Te_3_d1 @atom:I @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Al_3_d1-B_2w_d2-Te_3_d1 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Al_3_d2-B_2w_d2-Te_3_d1 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Si_3-B_2w_d2-Te_3_d1 @atom:Si_3 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:P_3_d2-B_2w_d2-Te_3_d1 @atom:P_3_d2 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:P_3_d3-B_2w_d2-Te_3_d1 @atom:P_3_d3 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:P_3_d4-B_2w_d2-Te_3_d1 @atom:P_3_d4 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:S_3-B_2w_d2-Te_3_d1 @atom:S_3 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Ga_3-B_2w_d2-Te_3_d1 @atom:Ga_3 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Te_3_d1 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Te_3_d1 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Te_3_d1 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:As_3_d1-B_2w_d2-Te_3_d1 @atom:As_3_d1 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:As_3_d2-B_2w_d2-Te_3_d1 @atom:As_3_d2 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:As_3_d3-B_2w_d2-Te_3_d1 @atom:As_3_d3 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:As_3_d4-B_2w_d2-Te_3_d1 @atom:As_3_d4 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Se_3_d1-B_2w_d2-Te_3_d1 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Se_3_d2-B_2w_d2-Te_3_d1 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Se_3_d3-B_2w_d2-Te_3_d1 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Se_3_d5-B_2w_d2-Te_3_d1 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:In_3_d1-B_2w_d2-Te_3_d1 @atom:In_3_d1 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:In_3_d2-B_2w_d2-Te_3_d1 @atom:In_3_d2 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Te_3_d1 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Te_3_d1 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Te_3_d1 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Te_3_d1 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Te_3_d1 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Te_3_d1-B_2w_d2-Te_3_d1 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Te_3_d2-B_2w_d2-Te_3_d1 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Te_3_d3-B_2w_d2-Te_3_d1 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Te_3_d5-B_2w_d2-Te_3_d1 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Na-B_2w_d2-Te_3_d1 @atom:Na @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Ca-B_2w_d2-Te_3_d1 @atom:Ca @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Fe-B_2w_d2-Te_3_d1 @atom:Fe @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Zn-B_2w_d2-Te_3_d1 @atom:Zn @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Hw-B_2w_d2-Te_3_d1 @atom:H* @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:C_3w-B_2w_d2-Te_3_d1 @atom:C_3* @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:C_1w-B_2w_d2-Te_3_d1 @atom:C_1* @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:N_3w-B_2w_d2-Te_3_d1 @atom:N_3* @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:N_1w-B_2w_d2-Te_3_d1 @atom:N_1* @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:O_3w-B_2w_d2-Te_3_d1 @atom:O_3* @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:O_1w-B_2w_d2-Te_3_d1 @atom:O_1* @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:Fw-B_2w_d2-Te_3_d1 @atom:F* @atom:B_2*_d2 @atom:Te_3_d1 @atom:* @dihedral:B_3-B_2w_d2-Te_3_d2 @atom:B_3 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Cl-B_2w_d2-Te_3_d2 @atom:Cl @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Br-B_2w_d2-Te_3_d2 @atom:Br @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:I-B_2w_d2-Te_3_d2 @atom:I @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Al_3_d1-B_2w_d2-Te_3_d2 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Al_3_d2-B_2w_d2-Te_3_d2 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Si_3-B_2w_d2-Te_3_d2 @atom:Si_3 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:P_3_d2-B_2w_d2-Te_3_d2 @atom:P_3_d2 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:P_3_d3-B_2w_d2-Te_3_d2 @atom:P_3_d3 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:P_3_d4-B_2w_d2-Te_3_d2 @atom:P_3_d4 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:S_3-B_2w_d2-Te_3_d2 @atom:S_3 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Ga_3-B_2w_d2-Te_3_d2 @atom:Ga_3 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Te_3_d2 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Te_3_d2 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Te_3_d2 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:As_3_d1-B_2w_d2-Te_3_d2 @atom:As_3_d1 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:As_3_d2-B_2w_d2-Te_3_d2 @atom:As_3_d2 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:As_3_d3-B_2w_d2-Te_3_d2 @atom:As_3_d3 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:As_3_d4-B_2w_d2-Te_3_d2 @atom:As_3_d4 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Se_3_d1-B_2w_d2-Te_3_d2 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Se_3_d2-B_2w_d2-Te_3_d2 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Se_3_d3-B_2w_d2-Te_3_d2 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Se_3_d5-B_2w_d2-Te_3_d2 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:In_3_d1-B_2w_d2-Te_3_d2 @atom:In_3_d1 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:In_3_d2-B_2w_d2-Te_3_d2 @atom:In_3_d2 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Te_3_d2 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Te_3_d2 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Te_3_d2 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Te_3_d2 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Te_3_d2 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Te_3_d1-B_2w_d2-Te_3_d2 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Te_3_d2-B_2w_d2-Te_3_d2 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Te_3_d3-B_2w_d2-Te_3_d2 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Te_3_d5-B_2w_d2-Te_3_d2 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Na-B_2w_d2-Te_3_d2 @atom:Na @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Ca-B_2w_d2-Te_3_d2 @atom:Ca @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Fe-B_2w_d2-Te_3_d2 @atom:Fe @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Zn-B_2w_d2-Te_3_d2 @atom:Zn @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Hw-B_2w_d2-Te_3_d2 @atom:H* @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:C_3w-B_2w_d2-Te_3_d2 @atom:C_3* @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:C_1w-B_2w_d2-Te_3_d2 @atom:C_1* @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:N_3w-B_2w_d2-Te_3_d2 @atom:N_3* @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:N_1w-B_2w_d2-Te_3_d2 @atom:N_1* @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:O_3w-B_2w_d2-Te_3_d2 @atom:O_3* @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:O_1w-B_2w_d2-Te_3_d2 @atom:O_1* @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:Fw-B_2w_d2-Te_3_d2 @atom:F* @atom:B_2*_d2 @atom:Te_3_d2 @atom:* @dihedral:B_3-B_2w_d2-Te_3_d3 @atom:B_3 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Cl-B_2w_d2-Te_3_d3 @atom:Cl @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Br-B_2w_d2-Te_3_d3 @atom:Br @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:I-B_2w_d2-Te_3_d3 @atom:I @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Al_3_d1-B_2w_d2-Te_3_d3 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Al_3_d2-B_2w_d2-Te_3_d3 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Si_3-B_2w_d2-Te_3_d3 @atom:Si_3 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:P_3_d2-B_2w_d2-Te_3_d3 @atom:P_3_d2 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:P_3_d3-B_2w_d2-Te_3_d3 @atom:P_3_d3 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:P_3_d4-B_2w_d2-Te_3_d3 @atom:P_3_d4 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:S_3-B_2w_d2-Te_3_d3 @atom:S_3 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Ga_3-B_2w_d2-Te_3_d3 @atom:Ga_3 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Te_3_d3 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Te_3_d3 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Te_3_d3 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:As_3_d1-B_2w_d2-Te_3_d3 @atom:As_3_d1 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:As_3_d2-B_2w_d2-Te_3_d3 @atom:As_3_d2 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:As_3_d3-B_2w_d2-Te_3_d3 @atom:As_3_d3 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:As_3_d4-B_2w_d2-Te_3_d3 @atom:As_3_d4 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Se_3_d1-B_2w_d2-Te_3_d3 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Se_3_d2-B_2w_d2-Te_3_d3 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Se_3_d3-B_2w_d2-Te_3_d3 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Se_3_d5-B_2w_d2-Te_3_d3 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:In_3_d1-B_2w_d2-Te_3_d3 @atom:In_3_d1 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:In_3_d2-B_2w_d2-Te_3_d3 @atom:In_3_d2 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Te_3_d3 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Te_3_d3 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Te_3_d3 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Te_3_d3 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Te_3_d3 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Te_3_d1-B_2w_d2-Te_3_d3 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Te_3_d2-B_2w_d2-Te_3_d3 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Te_3_d3-B_2w_d2-Te_3_d3 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Te_3_d5-B_2w_d2-Te_3_d3 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Na-B_2w_d2-Te_3_d3 @atom:Na @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Ca-B_2w_d2-Te_3_d3 @atom:Ca @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Fe-B_2w_d2-Te_3_d3 @atom:Fe @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Zn-B_2w_d2-Te_3_d3 @atom:Zn @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Hw-B_2w_d2-Te_3_d3 @atom:H* @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:C_3w-B_2w_d2-Te_3_d3 @atom:C_3* @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:C_1w-B_2w_d2-Te_3_d3 @atom:C_1* @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:N_3w-B_2w_d2-Te_3_d3 @atom:N_3* @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:N_1w-B_2w_d2-Te_3_d3 @atom:N_1* @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:O_3w-B_2w_d2-Te_3_d3 @atom:O_3* @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:O_1w-B_2w_d2-Te_3_d3 @atom:O_1* @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:Fw-B_2w_d2-Te_3_d3 @atom:F* @atom:B_2*_d2 @atom:Te_3_d3 @atom:* @dihedral:B_3-B_2w_d2-Te_3_d5 @atom:B_3 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Cl-B_2w_d2-Te_3_d5 @atom:Cl @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Br-B_2w_d2-Te_3_d5 @atom:Br @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:I-B_2w_d2-Te_3_d5 @atom:I @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Al_3_d1-B_2w_d2-Te_3_d5 @atom:Al_3_d1 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Al_3_d2-B_2w_d2-Te_3_d5 @atom:Al_3_d2 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Si_3-B_2w_d2-Te_3_d5 @atom:Si_3 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:P_3_d2-B_2w_d2-Te_3_d5 @atom:P_3_d2 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:P_3_d3-B_2w_d2-Te_3_d5 @atom:P_3_d3 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:P_3_d4-B_2w_d2-Te_3_d5 @atom:P_3_d4 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:S_3-B_2w_d2-Te_3_d5 @atom:S_3 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Ga_3-B_2w_d2-Te_3_d5 @atom:Ga_3 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d1-B_2w_d2-Te_3_d5 @atom:Ge_3_d1 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d2-B_2w_d2-Te_3_d5 @atom:Ge_3_d2 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d3-B_2w_d2-Te_3_d5 @atom:Ge_3_d3 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:As_3_d1-B_2w_d2-Te_3_d5 @atom:As_3_d1 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:As_3_d2-B_2w_d2-Te_3_d5 @atom:As_3_d2 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:As_3_d3-B_2w_d2-Te_3_d5 @atom:As_3_d3 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:As_3_d4-B_2w_d2-Te_3_d5 @atom:As_3_d4 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Se_3_d1-B_2w_d2-Te_3_d5 @atom:Se_3_d1 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Se_3_d2-B_2w_d2-Te_3_d5 @atom:Se_3_d2 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Se_3_d3-B_2w_d2-Te_3_d5 @atom:Se_3_d3 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Se_3_d5-B_2w_d2-Te_3_d5 @atom:Se_3_d5 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:In_3_d1-B_2w_d2-Te_3_d5 @atom:In_3_d1 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:In_3_d2-B_2w_d2-Te_3_d5 @atom:In_3_d2 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d2-B_2w_d2-Te_3_d5 @atom:Sn_3_d2 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d3-B_2w_d2-Te_3_d5 @atom:Sn_3_d3 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d2-B_2w_d2-Te_3_d5 @atom:Sb_3_d2 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d3-B_2w_d2-Te_3_d5 @atom:Sb_3_d3 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d4-B_2w_d2-Te_3_d5 @atom:Sb_3_d4 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Te_3_d1-B_2w_d2-Te_3_d5 @atom:Te_3_d1 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Te_3_d2-B_2w_d2-Te_3_d5 @atom:Te_3_d2 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Te_3_d3-B_2w_d2-Te_3_d5 @atom:Te_3_d3 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Te_3_d5-B_2w_d2-Te_3_d5 @atom:Te_3_d5 @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Na-B_2w_d2-Te_3_d5 @atom:Na @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Ca-B_2w_d2-Te_3_d5 @atom:Ca @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Fe-B_2w_d2-Te_3_d5 @atom:Fe @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Zn-B_2w_d2-Te_3_d5 @atom:Zn @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Hw-B_2w_d2-Te_3_d5 @atom:H* @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:C_3w-B_2w_d2-Te_3_d5 @atom:C_3* @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:C_1w-B_2w_d2-Te_3_d5 @atom:C_1* @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:N_3w-B_2w_d2-Te_3_d5 @atom:N_3* @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:N_1w-B_2w_d2-Te_3_d5 @atom:N_1* @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:O_3w-B_2w_d2-Te_3_d5 @atom:O_3* @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:O_1w-B_2w_d2-Te_3_d5 @atom:O_1* @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:Fw-B_2w_d2-Te_3_d5 @atom:F* @atom:B_2*_d2 @atom:Te_3_d5 @atom:* @dihedral:B_3-B_2w_d2-C_3w @atom:B_3 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Cl-B_2w_d2-C_3w @atom:Cl @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Br-B_2w_d2-C_3w @atom:Br @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:I-B_2w_d2-C_3w @atom:I @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Al_3_d1-B_2w_d2-C_3w @atom:Al_3_d1 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Al_3_d2-B_2w_d2-C_3w @atom:Al_3_d2 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Si_3-B_2w_d2-C_3w @atom:Si_3 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:P_3_d2-B_2w_d2-C_3w @atom:P_3_d2 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:P_3_d3-B_2w_d2-C_3w @atom:P_3_d3 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:P_3_d4-B_2w_d2-C_3w @atom:P_3_d4 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:S_3-B_2w_d2-C_3w @atom:S_3 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Ga_3-B_2w_d2-C_3w @atom:Ga_3 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Ge_3_d1-B_2w_d2-C_3w @atom:Ge_3_d1 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Ge_3_d2-B_2w_d2-C_3w @atom:Ge_3_d2 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Ge_3_d3-B_2w_d2-C_3w @atom:Ge_3_d3 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:As_3_d1-B_2w_d2-C_3w @atom:As_3_d1 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:As_3_d2-B_2w_d2-C_3w @atom:As_3_d2 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:As_3_d3-B_2w_d2-C_3w @atom:As_3_d3 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:As_3_d4-B_2w_d2-C_3w @atom:As_3_d4 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Se_3_d1-B_2w_d2-C_3w @atom:Se_3_d1 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Se_3_d2-B_2w_d2-C_3w @atom:Se_3_d2 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Se_3_d3-B_2w_d2-C_3w @atom:Se_3_d3 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Se_3_d5-B_2w_d2-C_3w @atom:Se_3_d5 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:In_3_d1-B_2w_d2-C_3w @atom:In_3_d1 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:In_3_d2-B_2w_d2-C_3w @atom:In_3_d2 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Sn_3_d2-B_2w_d2-C_3w @atom:Sn_3_d2 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Sn_3_d3-B_2w_d2-C_3w @atom:Sn_3_d3 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Sb_3_d2-B_2w_d2-C_3w @atom:Sb_3_d2 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Sb_3_d3-B_2w_d2-C_3w @atom:Sb_3_d3 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Sb_3_d4-B_2w_d2-C_3w @atom:Sb_3_d4 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Te_3_d1-B_2w_d2-C_3w @atom:Te_3_d1 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Te_3_d2-B_2w_d2-C_3w @atom:Te_3_d2 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Te_3_d3-B_2w_d2-C_3w @atom:Te_3_d3 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Te_3_d5-B_2w_d2-C_3w @atom:Te_3_d5 @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Na-B_2w_d2-C_3w @atom:Na @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Ca-B_2w_d2-C_3w @atom:Ca @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Fe-B_2w_d2-C_3w @atom:Fe @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Zn-B_2w_d2-C_3w @atom:Zn @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Hw-B_2w_d2-C_3w @atom:H* @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:C_3w-B_2w_d2-C_3w @atom:C_3* @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:C_1w-B_2w_d2-C_3w @atom:C_1* @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:N_3w-B_2w_d2-C_3w @atom:N_3* @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:N_1w-B_2w_d2-C_3w @atom:N_1* @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:O_3w-B_2w_d2-C_3w @atom:O_3* @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:O_1w-B_2w_d2-C_3w @atom:O_1* @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:Fw-B_2w_d2-C_3w @atom:F* @atom:B_2*_d2 @atom:C_3* @atom:* @dihedral:B_3-B_2w_d2-N_3w @atom:B_3 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Cl-B_2w_d2-N_3w @atom:Cl @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Br-B_2w_d2-N_3w @atom:Br @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:I-B_2w_d2-N_3w @atom:I @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Al_3_d1-B_2w_d2-N_3w @atom:Al_3_d1 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Al_3_d2-B_2w_d2-N_3w @atom:Al_3_d2 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Si_3-B_2w_d2-N_3w @atom:Si_3 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:P_3_d2-B_2w_d2-N_3w @atom:P_3_d2 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:P_3_d3-B_2w_d2-N_3w @atom:P_3_d3 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:P_3_d4-B_2w_d2-N_3w @atom:P_3_d4 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:S_3-B_2w_d2-N_3w @atom:S_3 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Ga_3-B_2w_d2-N_3w @atom:Ga_3 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Ge_3_d1-B_2w_d2-N_3w @atom:Ge_3_d1 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Ge_3_d2-B_2w_d2-N_3w @atom:Ge_3_d2 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Ge_3_d3-B_2w_d2-N_3w @atom:Ge_3_d3 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:As_3_d1-B_2w_d2-N_3w @atom:As_3_d1 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:As_3_d2-B_2w_d2-N_3w @atom:As_3_d2 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:As_3_d3-B_2w_d2-N_3w @atom:As_3_d3 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:As_3_d4-B_2w_d2-N_3w @atom:As_3_d4 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Se_3_d1-B_2w_d2-N_3w @atom:Se_3_d1 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Se_3_d2-B_2w_d2-N_3w @atom:Se_3_d2 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Se_3_d3-B_2w_d2-N_3w @atom:Se_3_d3 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Se_3_d5-B_2w_d2-N_3w @atom:Se_3_d5 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:In_3_d1-B_2w_d2-N_3w @atom:In_3_d1 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:In_3_d2-B_2w_d2-N_3w @atom:In_3_d2 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Sn_3_d2-B_2w_d2-N_3w @atom:Sn_3_d2 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Sn_3_d3-B_2w_d2-N_3w @atom:Sn_3_d3 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Sb_3_d2-B_2w_d2-N_3w @atom:Sb_3_d2 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Sb_3_d3-B_2w_d2-N_3w @atom:Sb_3_d3 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Sb_3_d4-B_2w_d2-N_3w @atom:Sb_3_d4 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Te_3_d1-B_2w_d2-N_3w @atom:Te_3_d1 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Te_3_d2-B_2w_d2-N_3w @atom:Te_3_d2 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Te_3_d3-B_2w_d2-N_3w @atom:Te_3_d3 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Te_3_d5-B_2w_d2-N_3w @atom:Te_3_d5 @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Na-B_2w_d2-N_3w @atom:Na @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Ca-B_2w_d2-N_3w @atom:Ca @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Fe-B_2w_d2-N_3w @atom:Fe @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Zn-B_2w_d2-N_3w @atom:Zn @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Hw-B_2w_d2-N_3w @atom:H* @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:C_3w-B_2w_d2-N_3w @atom:C_3* @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:C_1w-B_2w_d2-N_3w @atom:C_1* @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:N_3w-B_2w_d2-N_3w @atom:N_3* @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:N_1w-B_2w_d2-N_3w @atom:N_1* @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:O_3w-B_2w_d2-N_3w @atom:O_3* @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:O_1w-B_2w_d2-N_3w @atom:O_1* @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:Fw-B_2w_d2-N_3w @atom:F* @atom:B_2*_d2 @atom:N_3* @atom:* @dihedral:B_3-B_2w_d2-O_3w @atom:B_3 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Cl-B_2w_d2-O_3w @atom:Cl @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Br-B_2w_d2-O_3w @atom:Br @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:I-B_2w_d2-O_3w @atom:I @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Al_3_d1-B_2w_d2-O_3w @atom:Al_3_d1 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Al_3_d2-B_2w_d2-O_3w @atom:Al_3_d2 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Si_3-B_2w_d2-O_3w @atom:Si_3 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:P_3_d2-B_2w_d2-O_3w @atom:P_3_d2 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:P_3_d3-B_2w_d2-O_3w @atom:P_3_d3 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:P_3_d4-B_2w_d2-O_3w @atom:P_3_d4 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:S_3-B_2w_d2-O_3w @atom:S_3 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Ga_3-B_2w_d2-O_3w @atom:Ga_3 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Ge_3_d1-B_2w_d2-O_3w @atom:Ge_3_d1 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Ge_3_d2-B_2w_d2-O_3w @atom:Ge_3_d2 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Ge_3_d3-B_2w_d2-O_3w @atom:Ge_3_d3 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:As_3_d1-B_2w_d2-O_3w @atom:As_3_d1 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:As_3_d2-B_2w_d2-O_3w @atom:As_3_d2 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:As_3_d3-B_2w_d2-O_3w @atom:As_3_d3 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:As_3_d4-B_2w_d2-O_3w @atom:As_3_d4 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Se_3_d1-B_2w_d2-O_3w @atom:Se_3_d1 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Se_3_d2-B_2w_d2-O_3w @atom:Se_3_d2 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Se_3_d3-B_2w_d2-O_3w @atom:Se_3_d3 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Se_3_d5-B_2w_d2-O_3w @atom:Se_3_d5 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:In_3_d1-B_2w_d2-O_3w @atom:In_3_d1 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:In_3_d2-B_2w_d2-O_3w @atom:In_3_d2 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Sn_3_d2-B_2w_d2-O_3w @atom:Sn_3_d2 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Sn_3_d3-B_2w_d2-O_3w @atom:Sn_3_d3 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Sb_3_d2-B_2w_d2-O_3w @atom:Sb_3_d2 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Sb_3_d3-B_2w_d2-O_3w @atom:Sb_3_d3 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Sb_3_d4-B_2w_d2-O_3w @atom:Sb_3_d4 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Te_3_d1-B_2w_d2-O_3w @atom:Te_3_d1 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Te_3_d2-B_2w_d2-O_3w @atom:Te_3_d2 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Te_3_d3-B_2w_d2-O_3w @atom:Te_3_d3 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Te_3_d5-B_2w_d2-O_3w @atom:Te_3_d5 @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Na-B_2w_d2-O_3w @atom:Na @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Ca-B_2w_d2-O_3w @atom:Ca @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Fe-B_2w_d2-O_3w @atom:Fe @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Zn-B_2w_d2-O_3w @atom:Zn @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Hw-B_2w_d2-O_3w @atom:H* @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:C_3w-B_2w_d2-O_3w @atom:C_3* @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:C_1w-B_2w_d2-O_3w @atom:C_1* @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:N_3w-B_2w_d2-O_3w @atom:N_3* @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:N_1w-B_2w_d2-O_3w @atom:N_1* @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:O_3w-B_2w_d2-O_3w @atom:O_3* @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:O_1w-B_2w_d2-O_3w @atom:O_1* @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:Fw-B_2w_d2-O_3w @atom:F* @atom:B_2*_d2 @atom:O_3* @atom:* @dihedral:B_3-N_Rw_d2w-B_3 @atom:B_3 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Cl-N_Rw_d2w-B_3 @atom:Cl @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Br-N_Rw_d2w-B_3 @atom:Br @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:I-N_Rw_d2w-B_3 @atom:I @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-B_3 @atom:Al_3_d1 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-B_3 @atom:Al_3_d2 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Si_3-N_Rw_d2w-B_3 @atom:Si_3 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:P_3_d2-N_Rw_d2w-B_3 @atom:P_3_d2 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:P_3_d3-N_Rw_d2w-B_3 @atom:P_3_d3 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:P_3_d4-N_Rw_d2w-B_3 @atom:P_3_d4 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:S_3-N_Rw_d2w-B_3 @atom:S_3 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Ga_3-N_Rw_d2w-B_3 @atom:Ga_3 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-B_3 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-B_3 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-B_3 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:As_3_d1-N_Rw_d2w-B_3 @atom:As_3_d1 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:As_3_d2-N_Rw_d2w-B_3 @atom:As_3_d2 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:As_3_d3-N_Rw_d2w-B_3 @atom:As_3_d3 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:As_3_d4-N_Rw_d2w-B_3 @atom:As_3_d4 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-B_3 @atom:Se_3_d1 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-B_3 @atom:Se_3_d2 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-B_3 @atom:Se_3_d3 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-B_3 @atom:Se_3_d5 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:In_3_d1-N_Rw_d2w-B_3 @atom:In_3_d1 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:In_3_d2-N_Rw_d2w-B_3 @atom:In_3_d2 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-B_3 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-B_3 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-B_3 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-B_3 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-B_3 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-B_3 @atom:Te_3_d1 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-B_3 @atom:Te_3_d2 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-B_3 @atom:Te_3_d3 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-B_3 @atom:Te_3_d5 @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Na-N_Rw_d2w-B_3 @atom:Na @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Ca-N_Rw_d2w-B_3 @atom:Ca @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Fe-N_Rw_d2w-B_3 @atom:Fe @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Zn-N_Rw_d2w-B_3 @atom:Zn @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Hw-N_Rw_d2w-B_3 @atom:H* @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:C_3w-N_Rw_d2w-B_3 @atom:C_3* @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:C_1w-N_Rw_d2w-B_3 @atom:C_1* @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:N_3w-N_Rw_d2w-B_3 @atom:N_3* @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:N_1w-N_Rw_d2w-B_3 @atom:N_1* @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:O_3w-N_Rw_d2w-B_3 @atom:O_3* @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:O_1w-N_Rw_d2w-B_3 @atom:O_1* @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:Fw-N_Rw_d2w-B_3 @atom:F* @atom:N_R*_d2* @atom:B_3 @atom:* @dihedral:B_3-N_Rw_d2w-Al_3_d1 @atom:B_3 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Cl-N_Rw_d2w-Al_3_d1 @atom:Cl @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Br-N_Rw_d2w-Al_3_d1 @atom:Br @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:I-N_Rw_d2w-Al_3_d1 @atom:I @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Al_3_d1 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Al_3_d1 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Si_3-N_Rw_d2w-Al_3_d1 @atom:Si_3 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Al_3_d1 @atom:P_3_d2 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Al_3_d1 @atom:P_3_d3 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Al_3_d1 @atom:P_3_d4 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:S_3-N_Rw_d2w-Al_3_d1 @atom:S_3 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Ga_3-N_Rw_d2w-Al_3_d1 @atom:Ga_3 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Al_3_d1 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Al_3_d1 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Al_3_d1 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Al_3_d1 @atom:As_3_d1 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Al_3_d1 @atom:As_3_d2 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Al_3_d1 @atom:As_3_d3 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Al_3_d1 @atom:As_3_d4 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Al_3_d1 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Al_3_d1 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Al_3_d1 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Al_3_d1 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Al_3_d1 @atom:In_3_d1 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Al_3_d1 @atom:In_3_d2 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Al_3_d1 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Al_3_d1 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Al_3_d1 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Al_3_d1 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Al_3_d1 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Al_3_d1 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Al_3_d1 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Al_3_d1 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Al_3_d1 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Na-N_Rw_d2w-Al_3_d1 @atom:Na @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Ca-N_Rw_d2w-Al_3_d1 @atom:Ca @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Fe-N_Rw_d2w-Al_3_d1 @atom:Fe @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Zn-N_Rw_d2w-Al_3_d1 @atom:Zn @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Hw-N_Rw_d2w-Al_3_d1 @atom:H* @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:C_3w-N_Rw_d2w-Al_3_d1 @atom:C_3* @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:C_1w-N_Rw_d2w-Al_3_d1 @atom:C_1* @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:N_3w-N_Rw_d2w-Al_3_d1 @atom:N_3* @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:N_1w-N_Rw_d2w-Al_3_d1 @atom:N_1* @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:O_3w-N_Rw_d2w-Al_3_d1 @atom:O_3* @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:O_1w-N_Rw_d2w-Al_3_d1 @atom:O_1* @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:Fw-N_Rw_d2w-Al_3_d1 @atom:F* @atom:N_R*_d2* @atom:Al_3_d1 @atom:* @dihedral:B_3-N_Rw_d2w-Al_3_d2 @atom:B_3 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Cl-N_Rw_d2w-Al_3_d2 @atom:Cl @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Br-N_Rw_d2w-Al_3_d2 @atom:Br @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:I-N_Rw_d2w-Al_3_d2 @atom:I @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Al_3_d2 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Al_3_d2 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Si_3-N_Rw_d2w-Al_3_d2 @atom:Si_3 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Al_3_d2 @atom:P_3_d2 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Al_3_d2 @atom:P_3_d3 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Al_3_d2 @atom:P_3_d4 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:S_3-N_Rw_d2w-Al_3_d2 @atom:S_3 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Ga_3-N_Rw_d2w-Al_3_d2 @atom:Ga_3 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Al_3_d2 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Al_3_d2 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Al_3_d2 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Al_3_d2 @atom:As_3_d1 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Al_3_d2 @atom:As_3_d2 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Al_3_d2 @atom:As_3_d3 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Al_3_d2 @atom:As_3_d4 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Al_3_d2 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Al_3_d2 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Al_3_d2 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Al_3_d2 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Al_3_d2 @atom:In_3_d1 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Al_3_d2 @atom:In_3_d2 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Al_3_d2 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Al_3_d2 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Al_3_d2 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Al_3_d2 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Al_3_d2 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Al_3_d2 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Al_3_d2 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Al_3_d2 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Al_3_d2 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Na-N_Rw_d2w-Al_3_d2 @atom:Na @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Ca-N_Rw_d2w-Al_3_d2 @atom:Ca @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Fe-N_Rw_d2w-Al_3_d2 @atom:Fe @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Zn-N_Rw_d2w-Al_3_d2 @atom:Zn @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Hw-N_Rw_d2w-Al_3_d2 @atom:H* @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:C_3w-N_Rw_d2w-Al_3_d2 @atom:C_3* @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:C_1w-N_Rw_d2w-Al_3_d2 @atom:C_1* @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:N_3w-N_Rw_d2w-Al_3_d2 @atom:N_3* @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:N_1w-N_Rw_d2w-Al_3_d2 @atom:N_1* @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:O_3w-N_Rw_d2w-Al_3_d2 @atom:O_3* @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:O_1w-N_Rw_d2w-Al_3_d2 @atom:O_1* @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:Fw-N_Rw_d2w-Al_3_d2 @atom:F* @atom:N_R*_d2* @atom:Al_3_d2 @atom:* @dihedral:B_3-N_Rw_d2w-Si_3 @atom:B_3 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Cl-N_Rw_d2w-Si_3 @atom:Cl @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Br-N_Rw_d2w-Si_3 @atom:Br @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:I-N_Rw_d2w-Si_3 @atom:I @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Si_3 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Si_3 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Si_3-N_Rw_d2w-Si_3 @atom:Si_3 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Si_3 @atom:P_3_d2 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Si_3 @atom:P_3_d3 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Si_3 @atom:P_3_d4 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:S_3-N_Rw_d2w-Si_3 @atom:S_3 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Ga_3-N_Rw_d2w-Si_3 @atom:Ga_3 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Si_3 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Si_3 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Si_3 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Si_3 @atom:As_3_d1 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Si_3 @atom:As_3_d2 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Si_3 @atom:As_3_d3 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Si_3 @atom:As_3_d4 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Si_3 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Si_3 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Si_3 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Si_3 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Si_3 @atom:In_3_d1 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Si_3 @atom:In_3_d2 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Si_3 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Si_3 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Si_3 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Si_3 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Si_3 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Si_3 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Si_3 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Si_3 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Si_3 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Na-N_Rw_d2w-Si_3 @atom:Na @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Ca-N_Rw_d2w-Si_3 @atom:Ca @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Fe-N_Rw_d2w-Si_3 @atom:Fe @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Zn-N_Rw_d2w-Si_3 @atom:Zn @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Hw-N_Rw_d2w-Si_3 @atom:H* @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:C_3w-N_Rw_d2w-Si_3 @atom:C_3* @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:C_1w-N_Rw_d2w-Si_3 @atom:C_1* @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:N_3w-N_Rw_d2w-Si_3 @atom:N_3* @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:N_1w-N_Rw_d2w-Si_3 @atom:N_1* @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:O_3w-N_Rw_d2w-Si_3 @atom:O_3* @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:O_1w-N_Rw_d2w-Si_3 @atom:O_1* @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:Fw-N_Rw_d2w-Si_3 @atom:F* @atom:N_R*_d2* @atom:Si_3 @atom:* @dihedral:B_3-N_Rw_d2w-P_3_d2 @atom:B_3 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Cl-N_Rw_d2w-P_3_d2 @atom:Cl @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Br-N_Rw_d2w-P_3_d2 @atom:Br @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:I-N_Rw_d2w-P_3_d2 @atom:I @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-P_3_d2 @atom:Al_3_d1 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-P_3_d2 @atom:Al_3_d2 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Si_3-N_Rw_d2w-P_3_d2 @atom:Si_3 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:P_3_d2-N_Rw_d2w-P_3_d2 @atom:P_3_d2 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:P_3_d3-N_Rw_d2w-P_3_d2 @atom:P_3_d3 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:P_3_d4-N_Rw_d2w-P_3_d2 @atom:P_3_d4 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:S_3-N_Rw_d2w-P_3_d2 @atom:S_3 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Ga_3-N_Rw_d2w-P_3_d2 @atom:Ga_3 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-P_3_d2 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-P_3_d2 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-P_3_d2 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:As_3_d1-N_Rw_d2w-P_3_d2 @atom:As_3_d1 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:As_3_d2-N_Rw_d2w-P_3_d2 @atom:As_3_d2 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:As_3_d3-N_Rw_d2w-P_3_d2 @atom:As_3_d3 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:As_3_d4-N_Rw_d2w-P_3_d2 @atom:As_3_d4 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-P_3_d2 @atom:Se_3_d1 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-P_3_d2 @atom:Se_3_d2 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-P_3_d2 @atom:Se_3_d3 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-P_3_d2 @atom:Se_3_d5 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:In_3_d1-N_Rw_d2w-P_3_d2 @atom:In_3_d1 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:In_3_d2-N_Rw_d2w-P_3_d2 @atom:In_3_d2 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-P_3_d2 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-P_3_d2 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-P_3_d2 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-P_3_d2 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-P_3_d2 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-P_3_d2 @atom:Te_3_d1 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-P_3_d2 @atom:Te_3_d2 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-P_3_d2 @atom:Te_3_d3 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-P_3_d2 @atom:Te_3_d5 @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Na-N_Rw_d2w-P_3_d2 @atom:Na @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Ca-N_Rw_d2w-P_3_d2 @atom:Ca @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Fe-N_Rw_d2w-P_3_d2 @atom:Fe @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Zn-N_Rw_d2w-P_3_d2 @atom:Zn @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Hw-N_Rw_d2w-P_3_d2 @atom:H* @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:C_3w-N_Rw_d2w-P_3_d2 @atom:C_3* @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:C_1w-N_Rw_d2w-P_3_d2 @atom:C_1* @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:N_3w-N_Rw_d2w-P_3_d2 @atom:N_3* @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:N_1w-N_Rw_d2w-P_3_d2 @atom:N_1* @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:O_3w-N_Rw_d2w-P_3_d2 @atom:O_3* @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:O_1w-N_Rw_d2w-P_3_d2 @atom:O_1* @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:Fw-N_Rw_d2w-P_3_d2 @atom:F* @atom:N_R*_d2* @atom:P_3_d2 @atom:* @dihedral:B_3-N_Rw_d2w-P_3_d3 @atom:B_3 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Cl-N_Rw_d2w-P_3_d3 @atom:Cl @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Br-N_Rw_d2w-P_3_d3 @atom:Br @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:I-N_Rw_d2w-P_3_d3 @atom:I @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-P_3_d3 @atom:Al_3_d1 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-P_3_d3 @atom:Al_3_d2 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Si_3-N_Rw_d2w-P_3_d3 @atom:Si_3 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:P_3_d2-N_Rw_d2w-P_3_d3 @atom:P_3_d2 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:P_3_d3-N_Rw_d2w-P_3_d3 @atom:P_3_d3 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:P_3_d4-N_Rw_d2w-P_3_d3 @atom:P_3_d4 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:S_3-N_Rw_d2w-P_3_d3 @atom:S_3 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Ga_3-N_Rw_d2w-P_3_d3 @atom:Ga_3 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-P_3_d3 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-P_3_d3 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-P_3_d3 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:As_3_d1-N_Rw_d2w-P_3_d3 @atom:As_3_d1 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:As_3_d2-N_Rw_d2w-P_3_d3 @atom:As_3_d2 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:As_3_d3-N_Rw_d2w-P_3_d3 @atom:As_3_d3 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:As_3_d4-N_Rw_d2w-P_3_d3 @atom:As_3_d4 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-P_3_d3 @atom:Se_3_d1 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-P_3_d3 @atom:Se_3_d2 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-P_3_d3 @atom:Se_3_d3 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-P_3_d3 @atom:Se_3_d5 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:In_3_d1-N_Rw_d2w-P_3_d3 @atom:In_3_d1 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:In_3_d2-N_Rw_d2w-P_3_d3 @atom:In_3_d2 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-P_3_d3 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-P_3_d3 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-P_3_d3 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-P_3_d3 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-P_3_d3 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-P_3_d3 @atom:Te_3_d1 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-P_3_d3 @atom:Te_3_d2 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-P_3_d3 @atom:Te_3_d3 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-P_3_d3 @atom:Te_3_d5 @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Na-N_Rw_d2w-P_3_d3 @atom:Na @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Ca-N_Rw_d2w-P_3_d3 @atom:Ca @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Fe-N_Rw_d2w-P_3_d3 @atom:Fe @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Zn-N_Rw_d2w-P_3_d3 @atom:Zn @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Hw-N_Rw_d2w-P_3_d3 @atom:H* @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:C_3w-N_Rw_d2w-P_3_d3 @atom:C_3* @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:C_1w-N_Rw_d2w-P_3_d3 @atom:C_1* @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:N_3w-N_Rw_d2w-P_3_d3 @atom:N_3* @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:N_1w-N_Rw_d2w-P_3_d3 @atom:N_1* @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:O_3w-N_Rw_d2w-P_3_d3 @atom:O_3* @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:O_1w-N_Rw_d2w-P_3_d3 @atom:O_1* @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:Fw-N_Rw_d2w-P_3_d3 @atom:F* @atom:N_R*_d2* @atom:P_3_d3 @atom:* @dihedral:B_3-N_Rw_d2w-P_3_d4 @atom:B_3 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Cl-N_Rw_d2w-P_3_d4 @atom:Cl @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Br-N_Rw_d2w-P_3_d4 @atom:Br @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:I-N_Rw_d2w-P_3_d4 @atom:I @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-P_3_d4 @atom:Al_3_d1 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-P_3_d4 @atom:Al_3_d2 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Si_3-N_Rw_d2w-P_3_d4 @atom:Si_3 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:P_3_d2-N_Rw_d2w-P_3_d4 @atom:P_3_d2 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:P_3_d3-N_Rw_d2w-P_3_d4 @atom:P_3_d3 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:P_3_d4-N_Rw_d2w-P_3_d4 @atom:P_3_d4 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:S_3-N_Rw_d2w-P_3_d4 @atom:S_3 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Ga_3-N_Rw_d2w-P_3_d4 @atom:Ga_3 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-P_3_d4 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-P_3_d4 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-P_3_d4 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:As_3_d1-N_Rw_d2w-P_3_d4 @atom:As_3_d1 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:As_3_d2-N_Rw_d2w-P_3_d4 @atom:As_3_d2 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:As_3_d3-N_Rw_d2w-P_3_d4 @atom:As_3_d3 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:As_3_d4-N_Rw_d2w-P_3_d4 @atom:As_3_d4 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-P_3_d4 @atom:Se_3_d1 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-P_3_d4 @atom:Se_3_d2 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-P_3_d4 @atom:Se_3_d3 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-P_3_d4 @atom:Se_3_d5 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:In_3_d1-N_Rw_d2w-P_3_d4 @atom:In_3_d1 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:In_3_d2-N_Rw_d2w-P_3_d4 @atom:In_3_d2 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-P_3_d4 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-P_3_d4 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-P_3_d4 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-P_3_d4 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-P_3_d4 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-P_3_d4 @atom:Te_3_d1 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-P_3_d4 @atom:Te_3_d2 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-P_3_d4 @atom:Te_3_d3 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-P_3_d4 @atom:Te_3_d5 @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Na-N_Rw_d2w-P_3_d4 @atom:Na @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Ca-N_Rw_d2w-P_3_d4 @atom:Ca @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Fe-N_Rw_d2w-P_3_d4 @atom:Fe @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Zn-N_Rw_d2w-P_3_d4 @atom:Zn @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Hw-N_Rw_d2w-P_3_d4 @atom:H* @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:C_3w-N_Rw_d2w-P_3_d4 @atom:C_3* @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:C_1w-N_Rw_d2w-P_3_d4 @atom:C_1* @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:N_3w-N_Rw_d2w-P_3_d4 @atom:N_3* @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:N_1w-N_Rw_d2w-P_3_d4 @atom:N_1* @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:O_3w-N_Rw_d2w-P_3_d4 @atom:O_3* @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:O_1w-N_Rw_d2w-P_3_d4 @atom:O_1* @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:Fw-N_Rw_d2w-P_3_d4 @atom:F* @atom:N_R*_d2* @atom:P_3_d4 @atom:* @dihedral:B_3-N_Rw_d2w-S_3 @atom:B_3 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Cl-N_Rw_d2w-S_3 @atom:Cl @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Br-N_Rw_d2w-S_3 @atom:Br @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:I-N_Rw_d2w-S_3 @atom:I @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-S_3 @atom:Al_3_d1 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-S_3 @atom:Al_3_d2 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Si_3-N_Rw_d2w-S_3 @atom:Si_3 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:P_3_d2-N_Rw_d2w-S_3 @atom:P_3_d2 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:P_3_d3-N_Rw_d2w-S_3 @atom:P_3_d3 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:P_3_d4-N_Rw_d2w-S_3 @atom:P_3_d4 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:S_3-N_Rw_d2w-S_3 @atom:S_3 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Ga_3-N_Rw_d2w-S_3 @atom:Ga_3 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-S_3 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-S_3 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-S_3 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:As_3_d1-N_Rw_d2w-S_3 @atom:As_3_d1 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:As_3_d2-N_Rw_d2w-S_3 @atom:As_3_d2 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:As_3_d3-N_Rw_d2w-S_3 @atom:As_3_d3 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:As_3_d4-N_Rw_d2w-S_3 @atom:As_3_d4 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-S_3 @atom:Se_3_d1 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-S_3 @atom:Se_3_d2 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-S_3 @atom:Se_3_d3 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-S_3 @atom:Se_3_d5 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:In_3_d1-N_Rw_d2w-S_3 @atom:In_3_d1 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:In_3_d2-N_Rw_d2w-S_3 @atom:In_3_d2 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-S_3 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-S_3 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-S_3 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-S_3 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-S_3 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-S_3 @atom:Te_3_d1 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-S_3 @atom:Te_3_d2 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-S_3 @atom:Te_3_d3 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-S_3 @atom:Te_3_d5 @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Na-N_Rw_d2w-S_3 @atom:Na @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Ca-N_Rw_d2w-S_3 @atom:Ca @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Fe-N_Rw_d2w-S_3 @atom:Fe @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Zn-N_Rw_d2w-S_3 @atom:Zn @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Hw-N_Rw_d2w-S_3 @atom:H* @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:C_3w-N_Rw_d2w-S_3 @atom:C_3* @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:C_1w-N_Rw_d2w-S_3 @atom:C_1* @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:N_3w-N_Rw_d2w-S_3 @atom:N_3* @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:N_1w-N_Rw_d2w-S_3 @atom:N_1* @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:O_3w-N_Rw_d2w-S_3 @atom:O_3* @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:O_1w-N_Rw_d2w-S_3 @atom:O_1* @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:Fw-N_Rw_d2w-S_3 @atom:F* @atom:N_R*_d2* @atom:S_3 @atom:* @dihedral:B_3-N_Rw_d2w-Ga_3 @atom:B_3 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Cl-N_Rw_d2w-Ga_3 @atom:Cl @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Br-N_Rw_d2w-Ga_3 @atom:Br @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:I-N_Rw_d2w-Ga_3 @atom:I @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Ga_3 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Ga_3 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Si_3-N_Rw_d2w-Ga_3 @atom:Si_3 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Ga_3 @atom:P_3_d2 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Ga_3 @atom:P_3_d3 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Ga_3 @atom:P_3_d4 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:S_3-N_Rw_d2w-Ga_3 @atom:S_3 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Ga_3-N_Rw_d2w-Ga_3 @atom:Ga_3 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Ga_3 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Ga_3 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Ga_3 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Ga_3 @atom:As_3_d1 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Ga_3 @atom:As_3_d2 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Ga_3 @atom:As_3_d3 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Ga_3 @atom:As_3_d4 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Ga_3 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Ga_3 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Ga_3 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Ga_3 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Ga_3 @atom:In_3_d1 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Ga_3 @atom:In_3_d2 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Ga_3 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Ga_3 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Ga_3 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Ga_3 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Ga_3 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Ga_3 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Ga_3 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Ga_3 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Ga_3 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Na-N_Rw_d2w-Ga_3 @atom:Na @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Ca-N_Rw_d2w-Ga_3 @atom:Ca @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Fe-N_Rw_d2w-Ga_3 @atom:Fe @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Zn-N_Rw_d2w-Ga_3 @atom:Zn @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Hw-N_Rw_d2w-Ga_3 @atom:H* @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:C_3w-N_Rw_d2w-Ga_3 @atom:C_3* @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:C_1w-N_Rw_d2w-Ga_3 @atom:C_1* @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:N_3w-N_Rw_d2w-Ga_3 @atom:N_3* @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:N_1w-N_Rw_d2w-Ga_3 @atom:N_1* @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:O_3w-N_Rw_d2w-Ga_3 @atom:O_3* @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:O_1w-N_Rw_d2w-Ga_3 @atom:O_1* @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:Fw-N_Rw_d2w-Ga_3 @atom:F* @atom:N_R*_d2* @atom:Ga_3 @atom:* @dihedral:B_3-N_Rw_d2w-Ge_3_d1 @atom:B_3 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Cl-N_Rw_d2w-Ge_3_d1 @atom:Cl @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Br-N_Rw_d2w-Ge_3_d1 @atom:Br @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:I-N_Rw_d2w-Ge_3_d1 @atom:I @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Ge_3_d1 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Ge_3_d1 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Si_3-N_Rw_d2w-Ge_3_d1 @atom:Si_3 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Ge_3_d1 @atom:P_3_d2 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Ge_3_d1 @atom:P_3_d3 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Ge_3_d1 @atom:P_3_d4 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:S_3-N_Rw_d2w-Ge_3_d1 @atom:S_3 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Ga_3-N_Rw_d2w-Ge_3_d1 @atom:Ga_3 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Ge_3_d1 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Ge_3_d1 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Ge_3_d1 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Ge_3_d1 @atom:As_3_d1 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Ge_3_d1 @atom:As_3_d2 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Ge_3_d1 @atom:As_3_d3 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Ge_3_d1 @atom:As_3_d4 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Ge_3_d1 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Ge_3_d1 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Ge_3_d1 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Ge_3_d1 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Ge_3_d1 @atom:In_3_d1 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Ge_3_d1 @atom:In_3_d2 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Ge_3_d1 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Ge_3_d1 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Ge_3_d1 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Ge_3_d1 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Ge_3_d1 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Ge_3_d1 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Ge_3_d1 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Ge_3_d1 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Ge_3_d1 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Na-N_Rw_d2w-Ge_3_d1 @atom:Na @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Ca-N_Rw_d2w-Ge_3_d1 @atom:Ca @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Fe-N_Rw_d2w-Ge_3_d1 @atom:Fe @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Zn-N_Rw_d2w-Ge_3_d1 @atom:Zn @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Hw-N_Rw_d2w-Ge_3_d1 @atom:H* @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:C_3w-N_Rw_d2w-Ge_3_d1 @atom:C_3* @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:C_1w-N_Rw_d2w-Ge_3_d1 @atom:C_1* @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:N_3w-N_Rw_d2w-Ge_3_d1 @atom:N_3* @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:N_1w-N_Rw_d2w-Ge_3_d1 @atom:N_1* @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:O_3w-N_Rw_d2w-Ge_3_d1 @atom:O_3* @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:O_1w-N_Rw_d2w-Ge_3_d1 @atom:O_1* @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Fw-N_Rw_d2w-Ge_3_d1 @atom:F* @atom:N_R*_d2* @atom:Ge_3_d1 @atom:* @dihedral:B_3-N_Rw_d2w-Ge_3_d2 @atom:B_3 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Cl-N_Rw_d2w-Ge_3_d2 @atom:Cl @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Br-N_Rw_d2w-Ge_3_d2 @atom:Br @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:I-N_Rw_d2w-Ge_3_d2 @atom:I @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Ge_3_d2 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Ge_3_d2 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Si_3-N_Rw_d2w-Ge_3_d2 @atom:Si_3 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Ge_3_d2 @atom:P_3_d2 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Ge_3_d2 @atom:P_3_d3 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Ge_3_d2 @atom:P_3_d4 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:S_3-N_Rw_d2w-Ge_3_d2 @atom:S_3 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Ga_3-N_Rw_d2w-Ge_3_d2 @atom:Ga_3 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Ge_3_d2 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Ge_3_d2 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Ge_3_d2 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Ge_3_d2 @atom:As_3_d1 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Ge_3_d2 @atom:As_3_d2 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Ge_3_d2 @atom:As_3_d3 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Ge_3_d2 @atom:As_3_d4 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Ge_3_d2 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Ge_3_d2 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Ge_3_d2 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Ge_3_d2 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Ge_3_d2 @atom:In_3_d1 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Ge_3_d2 @atom:In_3_d2 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Ge_3_d2 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Ge_3_d2 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Ge_3_d2 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Ge_3_d2 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Ge_3_d2 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Ge_3_d2 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Ge_3_d2 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Ge_3_d2 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Ge_3_d2 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Na-N_Rw_d2w-Ge_3_d2 @atom:Na @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Ca-N_Rw_d2w-Ge_3_d2 @atom:Ca @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Fe-N_Rw_d2w-Ge_3_d2 @atom:Fe @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Zn-N_Rw_d2w-Ge_3_d2 @atom:Zn @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Hw-N_Rw_d2w-Ge_3_d2 @atom:H* @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:C_3w-N_Rw_d2w-Ge_3_d2 @atom:C_3* @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:C_1w-N_Rw_d2w-Ge_3_d2 @atom:C_1* @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:N_3w-N_Rw_d2w-Ge_3_d2 @atom:N_3* @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:N_1w-N_Rw_d2w-Ge_3_d2 @atom:N_1* @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:O_3w-N_Rw_d2w-Ge_3_d2 @atom:O_3* @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:O_1w-N_Rw_d2w-Ge_3_d2 @atom:O_1* @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Fw-N_Rw_d2w-Ge_3_d2 @atom:F* @atom:N_R*_d2* @atom:Ge_3_d2 @atom:* @dihedral:B_3-N_Rw_d2w-Ge_3_d3 @atom:B_3 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Cl-N_Rw_d2w-Ge_3_d3 @atom:Cl @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Br-N_Rw_d2w-Ge_3_d3 @atom:Br @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:I-N_Rw_d2w-Ge_3_d3 @atom:I @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Ge_3_d3 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Ge_3_d3 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Si_3-N_Rw_d2w-Ge_3_d3 @atom:Si_3 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Ge_3_d3 @atom:P_3_d2 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Ge_3_d3 @atom:P_3_d3 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Ge_3_d3 @atom:P_3_d4 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:S_3-N_Rw_d2w-Ge_3_d3 @atom:S_3 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Ga_3-N_Rw_d2w-Ge_3_d3 @atom:Ga_3 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Ge_3_d3 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Ge_3_d3 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Ge_3_d3 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Ge_3_d3 @atom:As_3_d1 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Ge_3_d3 @atom:As_3_d2 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Ge_3_d3 @atom:As_3_d3 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Ge_3_d3 @atom:As_3_d4 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Ge_3_d3 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Ge_3_d3 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Ge_3_d3 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Ge_3_d3 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Ge_3_d3 @atom:In_3_d1 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Ge_3_d3 @atom:In_3_d2 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Ge_3_d3 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Ge_3_d3 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Ge_3_d3 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Ge_3_d3 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Ge_3_d3 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Ge_3_d3 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Ge_3_d3 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Ge_3_d3 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Ge_3_d3 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Na-N_Rw_d2w-Ge_3_d3 @atom:Na @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Ca-N_Rw_d2w-Ge_3_d3 @atom:Ca @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Fe-N_Rw_d2w-Ge_3_d3 @atom:Fe @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Zn-N_Rw_d2w-Ge_3_d3 @atom:Zn @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Hw-N_Rw_d2w-Ge_3_d3 @atom:H* @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:C_3w-N_Rw_d2w-Ge_3_d3 @atom:C_3* @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:C_1w-N_Rw_d2w-Ge_3_d3 @atom:C_1* @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:N_3w-N_Rw_d2w-Ge_3_d3 @atom:N_3* @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:N_1w-N_Rw_d2w-Ge_3_d3 @atom:N_1* @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:O_3w-N_Rw_d2w-Ge_3_d3 @atom:O_3* @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:O_1w-N_Rw_d2w-Ge_3_d3 @atom:O_1* @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Fw-N_Rw_d2w-Ge_3_d3 @atom:F* @atom:N_R*_d2* @atom:Ge_3_d3 @atom:* @dihedral:B_3-N_Rw_d2w-As_3_d1 @atom:B_3 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Cl-N_Rw_d2w-As_3_d1 @atom:Cl @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Br-N_Rw_d2w-As_3_d1 @atom:Br @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:I-N_Rw_d2w-As_3_d1 @atom:I @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-As_3_d1 @atom:Al_3_d1 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-As_3_d1 @atom:Al_3_d2 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Si_3-N_Rw_d2w-As_3_d1 @atom:Si_3 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:P_3_d2-N_Rw_d2w-As_3_d1 @atom:P_3_d2 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:P_3_d3-N_Rw_d2w-As_3_d1 @atom:P_3_d3 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:P_3_d4-N_Rw_d2w-As_3_d1 @atom:P_3_d4 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:S_3-N_Rw_d2w-As_3_d1 @atom:S_3 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Ga_3-N_Rw_d2w-As_3_d1 @atom:Ga_3 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-As_3_d1 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-As_3_d1 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-As_3_d1 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:As_3_d1-N_Rw_d2w-As_3_d1 @atom:As_3_d1 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:As_3_d2-N_Rw_d2w-As_3_d1 @atom:As_3_d2 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:As_3_d3-N_Rw_d2w-As_3_d1 @atom:As_3_d3 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:As_3_d4-N_Rw_d2w-As_3_d1 @atom:As_3_d4 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-As_3_d1 @atom:Se_3_d1 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-As_3_d1 @atom:Se_3_d2 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-As_3_d1 @atom:Se_3_d3 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-As_3_d1 @atom:Se_3_d5 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:In_3_d1-N_Rw_d2w-As_3_d1 @atom:In_3_d1 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:In_3_d2-N_Rw_d2w-As_3_d1 @atom:In_3_d2 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-As_3_d1 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-As_3_d1 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-As_3_d1 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-As_3_d1 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-As_3_d1 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-As_3_d1 @atom:Te_3_d1 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-As_3_d1 @atom:Te_3_d2 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-As_3_d1 @atom:Te_3_d3 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-As_3_d1 @atom:Te_3_d5 @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Na-N_Rw_d2w-As_3_d1 @atom:Na @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Ca-N_Rw_d2w-As_3_d1 @atom:Ca @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Fe-N_Rw_d2w-As_3_d1 @atom:Fe @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Zn-N_Rw_d2w-As_3_d1 @atom:Zn @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Hw-N_Rw_d2w-As_3_d1 @atom:H* @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:C_3w-N_Rw_d2w-As_3_d1 @atom:C_3* @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:C_1w-N_Rw_d2w-As_3_d1 @atom:C_1* @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:N_3w-N_Rw_d2w-As_3_d1 @atom:N_3* @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:N_1w-N_Rw_d2w-As_3_d1 @atom:N_1* @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:O_3w-N_Rw_d2w-As_3_d1 @atom:O_3* @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:O_1w-N_Rw_d2w-As_3_d1 @atom:O_1* @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:Fw-N_Rw_d2w-As_3_d1 @atom:F* @atom:N_R*_d2* @atom:As_3_d1 @atom:* @dihedral:B_3-N_Rw_d2w-As_3_d2 @atom:B_3 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Cl-N_Rw_d2w-As_3_d2 @atom:Cl @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Br-N_Rw_d2w-As_3_d2 @atom:Br @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:I-N_Rw_d2w-As_3_d2 @atom:I @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-As_3_d2 @atom:Al_3_d1 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-As_3_d2 @atom:Al_3_d2 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Si_3-N_Rw_d2w-As_3_d2 @atom:Si_3 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:P_3_d2-N_Rw_d2w-As_3_d2 @atom:P_3_d2 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:P_3_d3-N_Rw_d2w-As_3_d2 @atom:P_3_d3 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:P_3_d4-N_Rw_d2w-As_3_d2 @atom:P_3_d4 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:S_3-N_Rw_d2w-As_3_d2 @atom:S_3 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Ga_3-N_Rw_d2w-As_3_d2 @atom:Ga_3 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-As_3_d2 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-As_3_d2 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-As_3_d2 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:As_3_d1-N_Rw_d2w-As_3_d2 @atom:As_3_d1 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:As_3_d2-N_Rw_d2w-As_3_d2 @atom:As_3_d2 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:As_3_d3-N_Rw_d2w-As_3_d2 @atom:As_3_d3 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:As_3_d4-N_Rw_d2w-As_3_d2 @atom:As_3_d4 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-As_3_d2 @atom:Se_3_d1 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-As_3_d2 @atom:Se_3_d2 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-As_3_d2 @atom:Se_3_d3 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-As_3_d2 @atom:Se_3_d5 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:In_3_d1-N_Rw_d2w-As_3_d2 @atom:In_3_d1 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:In_3_d2-N_Rw_d2w-As_3_d2 @atom:In_3_d2 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-As_3_d2 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-As_3_d2 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-As_3_d2 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-As_3_d2 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-As_3_d2 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-As_3_d2 @atom:Te_3_d1 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-As_3_d2 @atom:Te_3_d2 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-As_3_d2 @atom:Te_3_d3 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-As_3_d2 @atom:Te_3_d5 @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Na-N_Rw_d2w-As_3_d2 @atom:Na @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Ca-N_Rw_d2w-As_3_d2 @atom:Ca @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Fe-N_Rw_d2w-As_3_d2 @atom:Fe @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Zn-N_Rw_d2w-As_3_d2 @atom:Zn @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Hw-N_Rw_d2w-As_3_d2 @atom:H* @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:C_3w-N_Rw_d2w-As_3_d2 @atom:C_3* @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:C_1w-N_Rw_d2w-As_3_d2 @atom:C_1* @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:N_3w-N_Rw_d2w-As_3_d2 @atom:N_3* @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:N_1w-N_Rw_d2w-As_3_d2 @atom:N_1* @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:O_3w-N_Rw_d2w-As_3_d2 @atom:O_3* @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:O_1w-N_Rw_d2w-As_3_d2 @atom:O_1* @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:Fw-N_Rw_d2w-As_3_d2 @atom:F* @atom:N_R*_d2* @atom:As_3_d2 @atom:* @dihedral:B_3-N_Rw_d2w-As_3_d3 @atom:B_3 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Cl-N_Rw_d2w-As_3_d3 @atom:Cl @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Br-N_Rw_d2w-As_3_d3 @atom:Br @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:I-N_Rw_d2w-As_3_d3 @atom:I @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-As_3_d3 @atom:Al_3_d1 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-As_3_d3 @atom:Al_3_d2 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Si_3-N_Rw_d2w-As_3_d3 @atom:Si_3 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:P_3_d2-N_Rw_d2w-As_3_d3 @atom:P_3_d2 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:P_3_d3-N_Rw_d2w-As_3_d3 @atom:P_3_d3 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:P_3_d4-N_Rw_d2w-As_3_d3 @atom:P_3_d4 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:S_3-N_Rw_d2w-As_3_d3 @atom:S_3 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Ga_3-N_Rw_d2w-As_3_d3 @atom:Ga_3 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-As_3_d3 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-As_3_d3 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-As_3_d3 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:As_3_d1-N_Rw_d2w-As_3_d3 @atom:As_3_d1 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:As_3_d2-N_Rw_d2w-As_3_d3 @atom:As_3_d2 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:As_3_d3-N_Rw_d2w-As_3_d3 @atom:As_3_d3 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:As_3_d4-N_Rw_d2w-As_3_d3 @atom:As_3_d4 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-As_3_d3 @atom:Se_3_d1 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-As_3_d3 @atom:Se_3_d2 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-As_3_d3 @atom:Se_3_d3 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-As_3_d3 @atom:Se_3_d5 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:In_3_d1-N_Rw_d2w-As_3_d3 @atom:In_3_d1 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:In_3_d2-N_Rw_d2w-As_3_d3 @atom:In_3_d2 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-As_3_d3 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-As_3_d3 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-As_3_d3 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-As_3_d3 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-As_3_d3 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-As_3_d3 @atom:Te_3_d1 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-As_3_d3 @atom:Te_3_d2 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-As_3_d3 @atom:Te_3_d3 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-As_3_d3 @atom:Te_3_d5 @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Na-N_Rw_d2w-As_3_d3 @atom:Na @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Ca-N_Rw_d2w-As_3_d3 @atom:Ca @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Fe-N_Rw_d2w-As_3_d3 @atom:Fe @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Zn-N_Rw_d2w-As_3_d3 @atom:Zn @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Hw-N_Rw_d2w-As_3_d3 @atom:H* @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:C_3w-N_Rw_d2w-As_3_d3 @atom:C_3* @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:C_1w-N_Rw_d2w-As_3_d3 @atom:C_1* @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:N_3w-N_Rw_d2w-As_3_d3 @atom:N_3* @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:N_1w-N_Rw_d2w-As_3_d3 @atom:N_1* @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:O_3w-N_Rw_d2w-As_3_d3 @atom:O_3* @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:O_1w-N_Rw_d2w-As_3_d3 @atom:O_1* @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:Fw-N_Rw_d2w-As_3_d3 @atom:F* @atom:N_R*_d2* @atom:As_3_d3 @atom:* @dihedral:B_3-N_Rw_d2w-As_3_d4 @atom:B_3 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Cl-N_Rw_d2w-As_3_d4 @atom:Cl @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Br-N_Rw_d2w-As_3_d4 @atom:Br @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:I-N_Rw_d2w-As_3_d4 @atom:I @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-As_3_d4 @atom:Al_3_d1 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-As_3_d4 @atom:Al_3_d2 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Si_3-N_Rw_d2w-As_3_d4 @atom:Si_3 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:P_3_d2-N_Rw_d2w-As_3_d4 @atom:P_3_d2 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:P_3_d3-N_Rw_d2w-As_3_d4 @atom:P_3_d3 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:P_3_d4-N_Rw_d2w-As_3_d4 @atom:P_3_d4 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:S_3-N_Rw_d2w-As_3_d4 @atom:S_3 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Ga_3-N_Rw_d2w-As_3_d4 @atom:Ga_3 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-As_3_d4 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-As_3_d4 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-As_3_d4 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:As_3_d1-N_Rw_d2w-As_3_d4 @atom:As_3_d1 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:As_3_d2-N_Rw_d2w-As_3_d4 @atom:As_3_d2 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:As_3_d3-N_Rw_d2w-As_3_d4 @atom:As_3_d3 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:As_3_d4-N_Rw_d2w-As_3_d4 @atom:As_3_d4 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-As_3_d4 @atom:Se_3_d1 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-As_3_d4 @atom:Se_3_d2 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-As_3_d4 @atom:Se_3_d3 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-As_3_d4 @atom:Se_3_d5 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:In_3_d1-N_Rw_d2w-As_3_d4 @atom:In_3_d1 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:In_3_d2-N_Rw_d2w-As_3_d4 @atom:In_3_d2 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-As_3_d4 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-As_3_d4 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-As_3_d4 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-As_3_d4 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-As_3_d4 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-As_3_d4 @atom:Te_3_d1 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-As_3_d4 @atom:Te_3_d2 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-As_3_d4 @atom:Te_3_d3 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-As_3_d4 @atom:Te_3_d5 @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Na-N_Rw_d2w-As_3_d4 @atom:Na @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Ca-N_Rw_d2w-As_3_d4 @atom:Ca @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Fe-N_Rw_d2w-As_3_d4 @atom:Fe @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Zn-N_Rw_d2w-As_3_d4 @atom:Zn @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Hw-N_Rw_d2w-As_3_d4 @atom:H* @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:C_3w-N_Rw_d2w-As_3_d4 @atom:C_3* @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:C_1w-N_Rw_d2w-As_3_d4 @atom:C_1* @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:N_3w-N_Rw_d2w-As_3_d4 @atom:N_3* @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:N_1w-N_Rw_d2w-As_3_d4 @atom:N_1* @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:O_3w-N_Rw_d2w-As_3_d4 @atom:O_3* @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:O_1w-N_Rw_d2w-As_3_d4 @atom:O_1* @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:Fw-N_Rw_d2w-As_3_d4 @atom:F* @atom:N_R*_d2* @atom:As_3_d4 @atom:* @dihedral:B_3-N_Rw_d2w-Se_3_d1 @atom:B_3 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Cl-N_Rw_d2w-Se_3_d1 @atom:Cl @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Br-N_Rw_d2w-Se_3_d1 @atom:Br @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:I-N_Rw_d2w-Se_3_d1 @atom:I @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Se_3_d1 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Se_3_d1 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Si_3-N_Rw_d2w-Se_3_d1 @atom:Si_3 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Se_3_d1 @atom:P_3_d2 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Se_3_d1 @atom:P_3_d3 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Se_3_d1 @atom:P_3_d4 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:S_3-N_Rw_d2w-Se_3_d1 @atom:S_3 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Ga_3-N_Rw_d2w-Se_3_d1 @atom:Ga_3 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Se_3_d1 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Se_3_d1 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Se_3_d1 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Se_3_d1 @atom:As_3_d1 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Se_3_d1 @atom:As_3_d2 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Se_3_d1 @atom:As_3_d3 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Se_3_d1 @atom:As_3_d4 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Se_3_d1 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Se_3_d1 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Se_3_d1 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Se_3_d1 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Se_3_d1 @atom:In_3_d1 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Se_3_d1 @atom:In_3_d2 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Se_3_d1 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Se_3_d1 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Se_3_d1 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Se_3_d1 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Se_3_d1 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Se_3_d1 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Se_3_d1 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Se_3_d1 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Se_3_d1 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Na-N_Rw_d2w-Se_3_d1 @atom:Na @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Ca-N_Rw_d2w-Se_3_d1 @atom:Ca @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Fe-N_Rw_d2w-Se_3_d1 @atom:Fe @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Zn-N_Rw_d2w-Se_3_d1 @atom:Zn @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Hw-N_Rw_d2w-Se_3_d1 @atom:H* @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:C_3w-N_Rw_d2w-Se_3_d1 @atom:C_3* @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:C_1w-N_Rw_d2w-Se_3_d1 @atom:C_1* @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:N_3w-N_Rw_d2w-Se_3_d1 @atom:N_3* @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:N_1w-N_Rw_d2w-Se_3_d1 @atom:N_1* @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:O_3w-N_Rw_d2w-Se_3_d1 @atom:O_3* @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:O_1w-N_Rw_d2w-Se_3_d1 @atom:O_1* @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:Fw-N_Rw_d2w-Se_3_d1 @atom:F* @atom:N_R*_d2* @atom:Se_3_d1 @atom:* @dihedral:B_3-N_Rw_d2w-Se_3_d2 @atom:B_3 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Cl-N_Rw_d2w-Se_3_d2 @atom:Cl @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Br-N_Rw_d2w-Se_3_d2 @atom:Br @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:I-N_Rw_d2w-Se_3_d2 @atom:I @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Se_3_d2 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Se_3_d2 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Si_3-N_Rw_d2w-Se_3_d2 @atom:Si_3 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Se_3_d2 @atom:P_3_d2 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Se_3_d2 @atom:P_3_d3 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Se_3_d2 @atom:P_3_d4 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:S_3-N_Rw_d2w-Se_3_d2 @atom:S_3 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Ga_3-N_Rw_d2w-Se_3_d2 @atom:Ga_3 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Se_3_d2 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Se_3_d2 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Se_3_d2 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Se_3_d2 @atom:As_3_d1 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Se_3_d2 @atom:As_3_d2 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Se_3_d2 @atom:As_3_d3 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Se_3_d2 @atom:As_3_d4 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Se_3_d2 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Se_3_d2 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Se_3_d2 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Se_3_d2 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Se_3_d2 @atom:In_3_d1 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Se_3_d2 @atom:In_3_d2 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Se_3_d2 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Se_3_d2 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Se_3_d2 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Se_3_d2 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Se_3_d2 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Se_3_d2 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Se_3_d2 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Se_3_d2 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Se_3_d2 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Na-N_Rw_d2w-Se_3_d2 @atom:Na @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Ca-N_Rw_d2w-Se_3_d2 @atom:Ca @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Fe-N_Rw_d2w-Se_3_d2 @atom:Fe @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Zn-N_Rw_d2w-Se_3_d2 @atom:Zn @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Hw-N_Rw_d2w-Se_3_d2 @atom:H* @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:C_3w-N_Rw_d2w-Se_3_d2 @atom:C_3* @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:C_1w-N_Rw_d2w-Se_3_d2 @atom:C_1* @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:N_3w-N_Rw_d2w-Se_3_d2 @atom:N_3* @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:N_1w-N_Rw_d2w-Se_3_d2 @atom:N_1* @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:O_3w-N_Rw_d2w-Se_3_d2 @atom:O_3* @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:O_1w-N_Rw_d2w-Se_3_d2 @atom:O_1* @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:Fw-N_Rw_d2w-Se_3_d2 @atom:F* @atom:N_R*_d2* @atom:Se_3_d2 @atom:* @dihedral:B_3-N_Rw_d2w-Se_3_d3 @atom:B_3 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Cl-N_Rw_d2w-Se_3_d3 @atom:Cl @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Br-N_Rw_d2w-Se_3_d3 @atom:Br @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:I-N_Rw_d2w-Se_3_d3 @atom:I @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Se_3_d3 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Se_3_d3 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Si_3-N_Rw_d2w-Se_3_d3 @atom:Si_3 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Se_3_d3 @atom:P_3_d2 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Se_3_d3 @atom:P_3_d3 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Se_3_d3 @atom:P_3_d4 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:S_3-N_Rw_d2w-Se_3_d3 @atom:S_3 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Ga_3-N_Rw_d2w-Se_3_d3 @atom:Ga_3 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Se_3_d3 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Se_3_d3 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Se_3_d3 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Se_3_d3 @atom:As_3_d1 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Se_3_d3 @atom:As_3_d2 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Se_3_d3 @atom:As_3_d3 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Se_3_d3 @atom:As_3_d4 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Se_3_d3 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Se_3_d3 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Se_3_d3 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Se_3_d3 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Se_3_d3 @atom:In_3_d1 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Se_3_d3 @atom:In_3_d2 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Se_3_d3 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Se_3_d3 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Se_3_d3 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Se_3_d3 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Se_3_d3 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Se_3_d3 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Se_3_d3 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Se_3_d3 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Se_3_d3 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Na-N_Rw_d2w-Se_3_d3 @atom:Na @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Ca-N_Rw_d2w-Se_3_d3 @atom:Ca @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Fe-N_Rw_d2w-Se_3_d3 @atom:Fe @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Zn-N_Rw_d2w-Se_3_d3 @atom:Zn @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Hw-N_Rw_d2w-Se_3_d3 @atom:H* @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:C_3w-N_Rw_d2w-Se_3_d3 @atom:C_3* @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:C_1w-N_Rw_d2w-Se_3_d3 @atom:C_1* @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:N_3w-N_Rw_d2w-Se_3_d3 @atom:N_3* @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:N_1w-N_Rw_d2w-Se_3_d3 @atom:N_1* @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:O_3w-N_Rw_d2w-Se_3_d3 @atom:O_3* @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:O_1w-N_Rw_d2w-Se_3_d3 @atom:O_1* @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:Fw-N_Rw_d2w-Se_3_d3 @atom:F* @atom:N_R*_d2* @atom:Se_3_d3 @atom:* @dihedral:B_3-N_Rw_d2w-Se_3_d5 @atom:B_3 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Cl-N_Rw_d2w-Se_3_d5 @atom:Cl @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Br-N_Rw_d2w-Se_3_d5 @atom:Br @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:I-N_Rw_d2w-Se_3_d5 @atom:I @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Se_3_d5 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Se_3_d5 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Si_3-N_Rw_d2w-Se_3_d5 @atom:Si_3 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Se_3_d5 @atom:P_3_d2 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Se_3_d5 @atom:P_3_d3 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Se_3_d5 @atom:P_3_d4 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:S_3-N_Rw_d2w-Se_3_d5 @atom:S_3 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Ga_3-N_Rw_d2w-Se_3_d5 @atom:Ga_3 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Se_3_d5 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Se_3_d5 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Se_3_d5 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Se_3_d5 @atom:As_3_d1 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Se_3_d5 @atom:As_3_d2 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Se_3_d5 @atom:As_3_d3 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Se_3_d5 @atom:As_3_d4 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Se_3_d5 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Se_3_d5 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Se_3_d5 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Se_3_d5 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Se_3_d5 @atom:In_3_d1 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Se_3_d5 @atom:In_3_d2 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Se_3_d5 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Se_3_d5 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Se_3_d5 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Se_3_d5 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Se_3_d5 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Se_3_d5 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Se_3_d5 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Se_3_d5 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Se_3_d5 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Na-N_Rw_d2w-Se_3_d5 @atom:Na @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Ca-N_Rw_d2w-Se_3_d5 @atom:Ca @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Fe-N_Rw_d2w-Se_3_d5 @atom:Fe @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Zn-N_Rw_d2w-Se_3_d5 @atom:Zn @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Hw-N_Rw_d2w-Se_3_d5 @atom:H* @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:C_3w-N_Rw_d2w-Se_3_d5 @atom:C_3* @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:C_1w-N_Rw_d2w-Se_3_d5 @atom:C_1* @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:N_3w-N_Rw_d2w-Se_3_d5 @atom:N_3* @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:N_1w-N_Rw_d2w-Se_3_d5 @atom:N_1* @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:O_3w-N_Rw_d2w-Se_3_d5 @atom:O_3* @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:O_1w-N_Rw_d2w-Se_3_d5 @atom:O_1* @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:Fw-N_Rw_d2w-Se_3_d5 @atom:F* @atom:N_R*_d2* @atom:Se_3_d5 @atom:* @dihedral:B_3-N_Rw_d2w-In_3_d1 @atom:B_3 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Cl-N_Rw_d2w-In_3_d1 @atom:Cl @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Br-N_Rw_d2w-In_3_d1 @atom:Br @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:I-N_Rw_d2w-In_3_d1 @atom:I @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-In_3_d1 @atom:Al_3_d1 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-In_3_d1 @atom:Al_3_d2 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Si_3-N_Rw_d2w-In_3_d1 @atom:Si_3 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:P_3_d2-N_Rw_d2w-In_3_d1 @atom:P_3_d2 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:P_3_d3-N_Rw_d2w-In_3_d1 @atom:P_3_d3 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:P_3_d4-N_Rw_d2w-In_3_d1 @atom:P_3_d4 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:S_3-N_Rw_d2w-In_3_d1 @atom:S_3 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Ga_3-N_Rw_d2w-In_3_d1 @atom:Ga_3 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-In_3_d1 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-In_3_d1 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-In_3_d1 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:As_3_d1-N_Rw_d2w-In_3_d1 @atom:As_3_d1 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:As_3_d2-N_Rw_d2w-In_3_d1 @atom:As_3_d2 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:As_3_d3-N_Rw_d2w-In_3_d1 @atom:As_3_d3 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:As_3_d4-N_Rw_d2w-In_3_d1 @atom:As_3_d4 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-In_3_d1 @atom:Se_3_d1 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-In_3_d1 @atom:Se_3_d2 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-In_3_d1 @atom:Se_3_d3 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-In_3_d1 @atom:Se_3_d5 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:In_3_d1-N_Rw_d2w-In_3_d1 @atom:In_3_d1 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:In_3_d2-N_Rw_d2w-In_3_d1 @atom:In_3_d2 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-In_3_d1 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-In_3_d1 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-In_3_d1 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-In_3_d1 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-In_3_d1 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-In_3_d1 @atom:Te_3_d1 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-In_3_d1 @atom:Te_3_d2 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-In_3_d1 @atom:Te_3_d3 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-In_3_d1 @atom:Te_3_d5 @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Na-N_Rw_d2w-In_3_d1 @atom:Na @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Ca-N_Rw_d2w-In_3_d1 @atom:Ca @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Fe-N_Rw_d2w-In_3_d1 @atom:Fe @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Zn-N_Rw_d2w-In_3_d1 @atom:Zn @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Hw-N_Rw_d2w-In_3_d1 @atom:H* @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:C_3w-N_Rw_d2w-In_3_d1 @atom:C_3* @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:C_1w-N_Rw_d2w-In_3_d1 @atom:C_1* @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:N_3w-N_Rw_d2w-In_3_d1 @atom:N_3* @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:N_1w-N_Rw_d2w-In_3_d1 @atom:N_1* @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:O_3w-N_Rw_d2w-In_3_d1 @atom:O_3* @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:O_1w-N_Rw_d2w-In_3_d1 @atom:O_1* @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:Fw-N_Rw_d2w-In_3_d1 @atom:F* @atom:N_R*_d2* @atom:In_3_d1 @atom:* @dihedral:B_3-N_Rw_d2w-In_3_d2 @atom:B_3 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Cl-N_Rw_d2w-In_3_d2 @atom:Cl @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Br-N_Rw_d2w-In_3_d2 @atom:Br @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:I-N_Rw_d2w-In_3_d2 @atom:I @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-In_3_d2 @atom:Al_3_d1 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-In_3_d2 @atom:Al_3_d2 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Si_3-N_Rw_d2w-In_3_d2 @atom:Si_3 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:P_3_d2-N_Rw_d2w-In_3_d2 @atom:P_3_d2 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:P_3_d3-N_Rw_d2w-In_3_d2 @atom:P_3_d3 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:P_3_d4-N_Rw_d2w-In_3_d2 @atom:P_3_d4 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:S_3-N_Rw_d2w-In_3_d2 @atom:S_3 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Ga_3-N_Rw_d2w-In_3_d2 @atom:Ga_3 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-In_3_d2 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-In_3_d2 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-In_3_d2 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:As_3_d1-N_Rw_d2w-In_3_d2 @atom:As_3_d1 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:As_3_d2-N_Rw_d2w-In_3_d2 @atom:As_3_d2 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:As_3_d3-N_Rw_d2w-In_3_d2 @atom:As_3_d3 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:As_3_d4-N_Rw_d2w-In_3_d2 @atom:As_3_d4 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-In_3_d2 @atom:Se_3_d1 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-In_3_d2 @atom:Se_3_d2 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-In_3_d2 @atom:Se_3_d3 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-In_3_d2 @atom:Se_3_d5 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:In_3_d1-N_Rw_d2w-In_3_d2 @atom:In_3_d1 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:In_3_d2-N_Rw_d2w-In_3_d2 @atom:In_3_d2 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-In_3_d2 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-In_3_d2 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-In_3_d2 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-In_3_d2 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-In_3_d2 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-In_3_d2 @atom:Te_3_d1 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-In_3_d2 @atom:Te_3_d2 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-In_3_d2 @atom:Te_3_d3 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-In_3_d2 @atom:Te_3_d5 @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Na-N_Rw_d2w-In_3_d2 @atom:Na @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Ca-N_Rw_d2w-In_3_d2 @atom:Ca @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Fe-N_Rw_d2w-In_3_d2 @atom:Fe @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Zn-N_Rw_d2w-In_3_d2 @atom:Zn @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Hw-N_Rw_d2w-In_3_d2 @atom:H* @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:C_3w-N_Rw_d2w-In_3_d2 @atom:C_3* @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:C_1w-N_Rw_d2w-In_3_d2 @atom:C_1* @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:N_3w-N_Rw_d2w-In_3_d2 @atom:N_3* @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:N_1w-N_Rw_d2w-In_3_d2 @atom:N_1* @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:O_3w-N_Rw_d2w-In_3_d2 @atom:O_3* @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:O_1w-N_Rw_d2w-In_3_d2 @atom:O_1* @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:Fw-N_Rw_d2w-In_3_d2 @atom:F* @atom:N_R*_d2* @atom:In_3_d2 @atom:* @dihedral:B_3-N_Rw_d2w-Sn_3_d2 @atom:B_3 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Cl-N_Rw_d2w-Sn_3_d2 @atom:Cl @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Br-N_Rw_d2w-Sn_3_d2 @atom:Br @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:I-N_Rw_d2w-Sn_3_d2 @atom:I @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Sn_3_d2 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Sn_3_d2 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Si_3-N_Rw_d2w-Sn_3_d2 @atom:Si_3 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Sn_3_d2 @atom:P_3_d2 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Sn_3_d2 @atom:P_3_d3 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Sn_3_d2 @atom:P_3_d4 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:S_3-N_Rw_d2w-Sn_3_d2 @atom:S_3 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Ga_3-N_Rw_d2w-Sn_3_d2 @atom:Ga_3 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Sn_3_d2 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Sn_3_d2 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Sn_3_d2 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Sn_3_d2 @atom:As_3_d1 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Sn_3_d2 @atom:As_3_d2 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Sn_3_d2 @atom:As_3_d3 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Sn_3_d2 @atom:As_3_d4 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Sn_3_d2 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Sn_3_d2 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Sn_3_d2 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Sn_3_d2 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Sn_3_d2 @atom:In_3_d1 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Sn_3_d2 @atom:In_3_d2 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Sn_3_d2 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Sn_3_d2 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Sn_3_d2 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Sn_3_d2 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Sn_3_d2 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Sn_3_d2 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Sn_3_d2 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Sn_3_d2 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Sn_3_d2 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Na-N_Rw_d2w-Sn_3_d2 @atom:Na @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Ca-N_Rw_d2w-Sn_3_d2 @atom:Ca @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Fe-N_Rw_d2w-Sn_3_d2 @atom:Fe @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Zn-N_Rw_d2w-Sn_3_d2 @atom:Zn @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Hw-N_Rw_d2w-Sn_3_d2 @atom:H* @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:C_3w-N_Rw_d2w-Sn_3_d2 @atom:C_3* @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:C_1w-N_Rw_d2w-Sn_3_d2 @atom:C_1* @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:N_3w-N_Rw_d2w-Sn_3_d2 @atom:N_3* @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:N_1w-N_Rw_d2w-Sn_3_d2 @atom:N_1* @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:O_3w-N_Rw_d2w-Sn_3_d2 @atom:O_3* @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:O_1w-N_Rw_d2w-Sn_3_d2 @atom:O_1* @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Fw-N_Rw_d2w-Sn_3_d2 @atom:F* @atom:N_R*_d2* @atom:Sn_3_d2 @atom:* @dihedral:B_3-N_Rw_d2w-Sn_3_d3 @atom:B_3 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Cl-N_Rw_d2w-Sn_3_d3 @atom:Cl @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Br-N_Rw_d2w-Sn_3_d3 @atom:Br @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:I-N_Rw_d2w-Sn_3_d3 @atom:I @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Sn_3_d3 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Sn_3_d3 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Si_3-N_Rw_d2w-Sn_3_d3 @atom:Si_3 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Sn_3_d3 @atom:P_3_d2 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Sn_3_d3 @atom:P_3_d3 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Sn_3_d3 @atom:P_3_d4 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:S_3-N_Rw_d2w-Sn_3_d3 @atom:S_3 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Ga_3-N_Rw_d2w-Sn_3_d3 @atom:Ga_3 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Sn_3_d3 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Sn_3_d3 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Sn_3_d3 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Sn_3_d3 @atom:As_3_d1 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Sn_3_d3 @atom:As_3_d2 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Sn_3_d3 @atom:As_3_d3 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Sn_3_d3 @atom:As_3_d4 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Sn_3_d3 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Sn_3_d3 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Sn_3_d3 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Sn_3_d3 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Sn_3_d3 @atom:In_3_d1 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Sn_3_d3 @atom:In_3_d2 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Sn_3_d3 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Sn_3_d3 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Sn_3_d3 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Sn_3_d3 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Sn_3_d3 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Sn_3_d3 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Sn_3_d3 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Sn_3_d3 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Sn_3_d3 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Na-N_Rw_d2w-Sn_3_d3 @atom:Na @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Ca-N_Rw_d2w-Sn_3_d3 @atom:Ca @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Fe-N_Rw_d2w-Sn_3_d3 @atom:Fe @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Zn-N_Rw_d2w-Sn_3_d3 @atom:Zn @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Hw-N_Rw_d2w-Sn_3_d3 @atom:H* @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:C_3w-N_Rw_d2w-Sn_3_d3 @atom:C_3* @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:C_1w-N_Rw_d2w-Sn_3_d3 @atom:C_1* @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:N_3w-N_Rw_d2w-Sn_3_d3 @atom:N_3* @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:N_1w-N_Rw_d2w-Sn_3_d3 @atom:N_1* @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:O_3w-N_Rw_d2w-Sn_3_d3 @atom:O_3* @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:O_1w-N_Rw_d2w-Sn_3_d3 @atom:O_1* @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Fw-N_Rw_d2w-Sn_3_d3 @atom:F* @atom:N_R*_d2* @atom:Sn_3_d3 @atom:* @dihedral:B_3-N_Rw_d2w-Sb_3_d2 @atom:B_3 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Cl-N_Rw_d2w-Sb_3_d2 @atom:Cl @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Br-N_Rw_d2w-Sb_3_d2 @atom:Br @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:I-N_Rw_d2w-Sb_3_d2 @atom:I @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Sb_3_d2 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Sb_3_d2 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Si_3-N_Rw_d2w-Sb_3_d2 @atom:Si_3 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Sb_3_d2 @atom:P_3_d2 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Sb_3_d2 @atom:P_3_d3 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Sb_3_d2 @atom:P_3_d4 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:S_3-N_Rw_d2w-Sb_3_d2 @atom:S_3 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Ga_3-N_Rw_d2w-Sb_3_d2 @atom:Ga_3 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Sb_3_d2 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Sb_3_d2 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Sb_3_d2 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Sb_3_d2 @atom:As_3_d1 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Sb_3_d2 @atom:As_3_d2 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Sb_3_d2 @atom:As_3_d3 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Sb_3_d2 @atom:As_3_d4 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Sb_3_d2 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Sb_3_d2 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Sb_3_d2 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Sb_3_d2 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Sb_3_d2 @atom:In_3_d1 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Sb_3_d2 @atom:In_3_d2 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Sb_3_d2 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Sb_3_d2 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Sb_3_d2 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Sb_3_d2 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Sb_3_d2 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Sb_3_d2 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Sb_3_d2 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Sb_3_d2 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Sb_3_d2 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Na-N_Rw_d2w-Sb_3_d2 @atom:Na @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Ca-N_Rw_d2w-Sb_3_d2 @atom:Ca @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Fe-N_Rw_d2w-Sb_3_d2 @atom:Fe @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Zn-N_Rw_d2w-Sb_3_d2 @atom:Zn @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Hw-N_Rw_d2w-Sb_3_d2 @atom:H* @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:C_3w-N_Rw_d2w-Sb_3_d2 @atom:C_3* @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:C_1w-N_Rw_d2w-Sb_3_d2 @atom:C_1* @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:N_3w-N_Rw_d2w-Sb_3_d2 @atom:N_3* @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:N_1w-N_Rw_d2w-Sb_3_d2 @atom:N_1* @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:O_3w-N_Rw_d2w-Sb_3_d2 @atom:O_3* @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:O_1w-N_Rw_d2w-Sb_3_d2 @atom:O_1* @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Fw-N_Rw_d2w-Sb_3_d2 @atom:F* @atom:N_R*_d2* @atom:Sb_3_d2 @atom:* @dihedral:B_3-N_Rw_d2w-Sb_3_d3 @atom:B_3 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Cl-N_Rw_d2w-Sb_3_d3 @atom:Cl @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Br-N_Rw_d2w-Sb_3_d3 @atom:Br @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:I-N_Rw_d2w-Sb_3_d3 @atom:I @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Sb_3_d3 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Sb_3_d3 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Si_3-N_Rw_d2w-Sb_3_d3 @atom:Si_3 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Sb_3_d3 @atom:P_3_d2 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Sb_3_d3 @atom:P_3_d3 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Sb_3_d3 @atom:P_3_d4 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:S_3-N_Rw_d2w-Sb_3_d3 @atom:S_3 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Ga_3-N_Rw_d2w-Sb_3_d3 @atom:Ga_3 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Sb_3_d3 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Sb_3_d3 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Sb_3_d3 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Sb_3_d3 @atom:As_3_d1 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Sb_3_d3 @atom:As_3_d2 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Sb_3_d3 @atom:As_3_d3 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Sb_3_d3 @atom:As_3_d4 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Sb_3_d3 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Sb_3_d3 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Sb_3_d3 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Sb_3_d3 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Sb_3_d3 @atom:In_3_d1 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Sb_3_d3 @atom:In_3_d2 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Sb_3_d3 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Sb_3_d3 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Sb_3_d3 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Sb_3_d3 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Sb_3_d3 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Sb_3_d3 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Sb_3_d3 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Sb_3_d3 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Sb_3_d3 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Na-N_Rw_d2w-Sb_3_d3 @atom:Na @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Ca-N_Rw_d2w-Sb_3_d3 @atom:Ca @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Fe-N_Rw_d2w-Sb_3_d3 @atom:Fe @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Zn-N_Rw_d2w-Sb_3_d3 @atom:Zn @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Hw-N_Rw_d2w-Sb_3_d3 @atom:H* @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:C_3w-N_Rw_d2w-Sb_3_d3 @atom:C_3* @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:C_1w-N_Rw_d2w-Sb_3_d3 @atom:C_1* @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:N_3w-N_Rw_d2w-Sb_3_d3 @atom:N_3* @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:N_1w-N_Rw_d2w-Sb_3_d3 @atom:N_1* @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:O_3w-N_Rw_d2w-Sb_3_d3 @atom:O_3* @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:O_1w-N_Rw_d2w-Sb_3_d3 @atom:O_1* @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Fw-N_Rw_d2w-Sb_3_d3 @atom:F* @atom:N_R*_d2* @atom:Sb_3_d3 @atom:* @dihedral:B_3-N_Rw_d2w-Sb_3_d4 @atom:B_3 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Cl-N_Rw_d2w-Sb_3_d4 @atom:Cl @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Br-N_Rw_d2w-Sb_3_d4 @atom:Br @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:I-N_Rw_d2w-Sb_3_d4 @atom:I @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Sb_3_d4 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Sb_3_d4 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Si_3-N_Rw_d2w-Sb_3_d4 @atom:Si_3 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Sb_3_d4 @atom:P_3_d2 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Sb_3_d4 @atom:P_3_d3 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Sb_3_d4 @atom:P_3_d4 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:S_3-N_Rw_d2w-Sb_3_d4 @atom:S_3 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Ga_3-N_Rw_d2w-Sb_3_d4 @atom:Ga_3 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Sb_3_d4 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Sb_3_d4 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Sb_3_d4 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Sb_3_d4 @atom:As_3_d1 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Sb_3_d4 @atom:As_3_d2 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Sb_3_d4 @atom:As_3_d3 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Sb_3_d4 @atom:As_3_d4 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Sb_3_d4 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Sb_3_d4 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Sb_3_d4 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Sb_3_d4 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Sb_3_d4 @atom:In_3_d1 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Sb_3_d4 @atom:In_3_d2 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Sb_3_d4 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Sb_3_d4 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Sb_3_d4 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Sb_3_d4 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Sb_3_d4 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Sb_3_d4 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Sb_3_d4 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Sb_3_d4 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Sb_3_d4 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Na-N_Rw_d2w-Sb_3_d4 @atom:Na @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Ca-N_Rw_d2w-Sb_3_d4 @atom:Ca @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Fe-N_Rw_d2w-Sb_3_d4 @atom:Fe @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Zn-N_Rw_d2w-Sb_3_d4 @atom:Zn @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Hw-N_Rw_d2w-Sb_3_d4 @atom:H* @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:C_3w-N_Rw_d2w-Sb_3_d4 @atom:C_3* @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:C_1w-N_Rw_d2w-Sb_3_d4 @atom:C_1* @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:N_3w-N_Rw_d2w-Sb_3_d4 @atom:N_3* @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:N_1w-N_Rw_d2w-Sb_3_d4 @atom:N_1* @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:O_3w-N_Rw_d2w-Sb_3_d4 @atom:O_3* @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:O_1w-N_Rw_d2w-Sb_3_d4 @atom:O_1* @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Fw-N_Rw_d2w-Sb_3_d4 @atom:F* @atom:N_R*_d2* @atom:Sb_3_d4 @atom:* @dihedral:B_3-N_Rw_d2w-Te_3_d1 @atom:B_3 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Cl-N_Rw_d2w-Te_3_d1 @atom:Cl @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Br-N_Rw_d2w-Te_3_d1 @atom:Br @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:I-N_Rw_d2w-Te_3_d1 @atom:I @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Te_3_d1 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Te_3_d1 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Si_3-N_Rw_d2w-Te_3_d1 @atom:Si_3 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Te_3_d1 @atom:P_3_d2 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Te_3_d1 @atom:P_3_d3 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Te_3_d1 @atom:P_3_d4 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:S_3-N_Rw_d2w-Te_3_d1 @atom:S_3 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Ga_3-N_Rw_d2w-Te_3_d1 @atom:Ga_3 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Te_3_d1 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Te_3_d1 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Te_3_d1 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Te_3_d1 @atom:As_3_d1 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Te_3_d1 @atom:As_3_d2 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Te_3_d1 @atom:As_3_d3 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Te_3_d1 @atom:As_3_d4 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Te_3_d1 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Te_3_d1 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Te_3_d1 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Te_3_d1 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Te_3_d1 @atom:In_3_d1 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Te_3_d1 @atom:In_3_d2 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Te_3_d1 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Te_3_d1 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Te_3_d1 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Te_3_d1 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Te_3_d1 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Te_3_d1 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Te_3_d1 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Te_3_d1 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Te_3_d1 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Na-N_Rw_d2w-Te_3_d1 @atom:Na @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Ca-N_Rw_d2w-Te_3_d1 @atom:Ca @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Fe-N_Rw_d2w-Te_3_d1 @atom:Fe @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Zn-N_Rw_d2w-Te_3_d1 @atom:Zn @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Hw-N_Rw_d2w-Te_3_d1 @atom:H* @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:C_3w-N_Rw_d2w-Te_3_d1 @atom:C_3* @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:C_1w-N_Rw_d2w-Te_3_d1 @atom:C_1* @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:N_3w-N_Rw_d2w-Te_3_d1 @atom:N_3* @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:N_1w-N_Rw_d2w-Te_3_d1 @atom:N_1* @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:O_3w-N_Rw_d2w-Te_3_d1 @atom:O_3* @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:O_1w-N_Rw_d2w-Te_3_d1 @atom:O_1* @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:Fw-N_Rw_d2w-Te_3_d1 @atom:F* @atom:N_R*_d2* @atom:Te_3_d1 @atom:* @dihedral:B_3-N_Rw_d2w-Te_3_d2 @atom:B_3 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Cl-N_Rw_d2w-Te_3_d2 @atom:Cl @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Br-N_Rw_d2w-Te_3_d2 @atom:Br @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:I-N_Rw_d2w-Te_3_d2 @atom:I @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Te_3_d2 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Te_3_d2 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Si_3-N_Rw_d2w-Te_3_d2 @atom:Si_3 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Te_3_d2 @atom:P_3_d2 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Te_3_d2 @atom:P_3_d3 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Te_3_d2 @atom:P_3_d4 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:S_3-N_Rw_d2w-Te_3_d2 @atom:S_3 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Ga_3-N_Rw_d2w-Te_3_d2 @atom:Ga_3 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Te_3_d2 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Te_3_d2 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Te_3_d2 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Te_3_d2 @atom:As_3_d1 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Te_3_d2 @atom:As_3_d2 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Te_3_d2 @atom:As_3_d3 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Te_3_d2 @atom:As_3_d4 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Te_3_d2 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Te_3_d2 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Te_3_d2 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Te_3_d2 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Te_3_d2 @atom:In_3_d1 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Te_3_d2 @atom:In_3_d2 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Te_3_d2 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Te_3_d2 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Te_3_d2 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Te_3_d2 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Te_3_d2 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Te_3_d2 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Te_3_d2 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Te_3_d2 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Te_3_d2 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Na-N_Rw_d2w-Te_3_d2 @atom:Na @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Ca-N_Rw_d2w-Te_3_d2 @atom:Ca @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Fe-N_Rw_d2w-Te_3_d2 @atom:Fe @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Zn-N_Rw_d2w-Te_3_d2 @atom:Zn @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Hw-N_Rw_d2w-Te_3_d2 @atom:H* @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:C_3w-N_Rw_d2w-Te_3_d2 @atom:C_3* @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:C_1w-N_Rw_d2w-Te_3_d2 @atom:C_1* @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:N_3w-N_Rw_d2w-Te_3_d2 @atom:N_3* @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:N_1w-N_Rw_d2w-Te_3_d2 @atom:N_1* @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:O_3w-N_Rw_d2w-Te_3_d2 @atom:O_3* @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:O_1w-N_Rw_d2w-Te_3_d2 @atom:O_1* @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:Fw-N_Rw_d2w-Te_3_d2 @atom:F* @atom:N_R*_d2* @atom:Te_3_d2 @atom:* @dihedral:B_3-N_Rw_d2w-Te_3_d3 @atom:B_3 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Cl-N_Rw_d2w-Te_3_d3 @atom:Cl @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Br-N_Rw_d2w-Te_3_d3 @atom:Br @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:I-N_Rw_d2w-Te_3_d3 @atom:I @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Te_3_d3 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Te_3_d3 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Si_3-N_Rw_d2w-Te_3_d3 @atom:Si_3 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Te_3_d3 @atom:P_3_d2 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Te_3_d3 @atom:P_3_d3 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Te_3_d3 @atom:P_3_d4 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:S_3-N_Rw_d2w-Te_3_d3 @atom:S_3 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Ga_3-N_Rw_d2w-Te_3_d3 @atom:Ga_3 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Te_3_d3 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Te_3_d3 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Te_3_d3 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Te_3_d3 @atom:As_3_d1 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Te_3_d3 @atom:As_3_d2 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Te_3_d3 @atom:As_3_d3 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Te_3_d3 @atom:As_3_d4 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Te_3_d3 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Te_3_d3 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Te_3_d3 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Te_3_d3 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Te_3_d3 @atom:In_3_d1 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Te_3_d3 @atom:In_3_d2 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Te_3_d3 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Te_3_d3 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Te_3_d3 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Te_3_d3 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Te_3_d3 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Te_3_d3 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Te_3_d3 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Te_3_d3 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Te_3_d3 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Na-N_Rw_d2w-Te_3_d3 @atom:Na @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Ca-N_Rw_d2w-Te_3_d3 @atom:Ca @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Fe-N_Rw_d2w-Te_3_d3 @atom:Fe @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Zn-N_Rw_d2w-Te_3_d3 @atom:Zn @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Hw-N_Rw_d2w-Te_3_d3 @atom:H* @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:C_3w-N_Rw_d2w-Te_3_d3 @atom:C_3* @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:C_1w-N_Rw_d2w-Te_3_d3 @atom:C_1* @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:N_3w-N_Rw_d2w-Te_3_d3 @atom:N_3* @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:N_1w-N_Rw_d2w-Te_3_d3 @atom:N_1* @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:O_3w-N_Rw_d2w-Te_3_d3 @atom:O_3* @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:O_1w-N_Rw_d2w-Te_3_d3 @atom:O_1* @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:Fw-N_Rw_d2w-Te_3_d3 @atom:F* @atom:N_R*_d2* @atom:Te_3_d3 @atom:* @dihedral:B_3-N_Rw_d2w-Te_3_d5 @atom:B_3 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Cl-N_Rw_d2w-Te_3_d5 @atom:Cl @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Br-N_Rw_d2w-Te_3_d5 @atom:Br @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:I-N_Rw_d2w-Te_3_d5 @atom:I @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d1-N_Rw_d2w-Te_3_d5 @atom:Al_3_d1 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d2-N_Rw_d2w-Te_3_d5 @atom:Al_3_d2 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Si_3-N_Rw_d2w-Te_3_d5 @atom:Si_3 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:P_3_d2-N_Rw_d2w-Te_3_d5 @atom:P_3_d2 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:P_3_d3-N_Rw_d2w-Te_3_d5 @atom:P_3_d3 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:P_3_d4-N_Rw_d2w-Te_3_d5 @atom:P_3_d4 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:S_3-N_Rw_d2w-Te_3_d5 @atom:S_3 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Ga_3-N_Rw_d2w-Te_3_d5 @atom:Ga_3 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-Te_3_d5 @atom:Ge_3_d1 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-Te_3_d5 @atom:Ge_3_d2 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-Te_3_d5 @atom:Ge_3_d3 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d1-N_Rw_d2w-Te_3_d5 @atom:As_3_d1 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d2-N_Rw_d2w-Te_3_d5 @atom:As_3_d2 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d3-N_Rw_d2w-Te_3_d5 @atom:As_3_d3 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d4-N_Rw_d2w-Te_3_d5 @atom:As_3_d4 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d1-N_Rw_d2w-Te_3_d5 @atom:Se_3_d1 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d2-N_Rw_d2w-Te_3_d5 @atom:Se_3_d2 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d3-N_Rw_d2w-Te_3_d5 @atom:Se_3_d3 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d5-N_Rw_d2w-Te_3_d5 @atom:Se_3_d5 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:In_3_d1-N_Rw_d2w-Te_3_d5 @atom:In_3_d1 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:In_3_d2-N_Rw_d2w-Te_3_d5 @atom:In_3_d2 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-Te_3_d5 @atom:Sn_3_d2 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-Te_3_d5 @atom:Sn_3_d3 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-Te_3_d5 @atom:Sb_3_d2 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-Te_3_d5 @atom:Sb_3_d3 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-Te_3_d5 @atom:Sb_3_d4 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d1-N_Rw_d2w-Te_3_d5 @atom:Te_3_d1 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d2-N_Rw_d2w-Te_3_d5 @atom:Te_3_d2 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d3-N_Rw_d2w-Te_3_d5 @atom:Te_3_d3 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d5-N_Rw_d2w-Te_3_d5 @atom:Te_3_d5 @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Na-N_Rw_d2w-Te_3_d5 @atom:Na @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Ca-N_Rw_d2w-Te_3_d5 @atom:Ca @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Fe-N_Rw_d2w-Te_3_d5 @atom:Fe @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Zn-N_Rw_d2w-Te_3_d5 @atom:Zn @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Hw-N_Rw_d2w-Te_3_d5 @atom:H* @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:C_3w-N_Rw_d2w-Te_3_d5 @atom:C_3* @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:C_1w-N_Rw_d2w-Te_3_d5 @atom:C_1* @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:N_3w-N_Rw_d2w-Te_3_d5 @atom:N_3* @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:N_1w-N_Rw_d2w-Te_3_d5 @atom:N_1* @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:O_3w-N_Rw_d2w-Te_3_d5 @atom:O_3* @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:O_1w-N_Rw_d2w-Te_3_d5 @atom:O_1* @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:Fw-N_Rw_d2w-Te_3_d5 @atom:F* @atom:N_R*_d2* @atom:Te_3_d5 @atom:* @dihedral:B_3-N_Rw_d2w-C_3w @atom:B_3 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Cl-N_Rw_d2w-C_3w @atom:Cl @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Br-N_Rw_d2w-C_3w @atom:Br @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:I-N_Rw_d2w-C_3w @atom:I @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Al_3_d1-N_Rw_d2w-C_3w @atom:Al_3_d1 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Al_3_d2-N_Rw_d2w-C_3w @atom:Al_3_d2 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Si_3-N_Rw_d2w-C_3w @atom:Si_3 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:P_3_d2-N_Rw_d2w-C_3w @atom:P_3_d2 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:P_3_d3-N_Rw_d2w-C_3w @atom:P_3_d3 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:P_3_d4-N_Rw_d2w-C_3w @atom:P_3_d4 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:S_3-N_Rw_d2w-C_3w @atom:S_3 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Ga_3-N_Rw_d2w-C_3w @atom:Ga_3 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-C_3w @atom:Ge_3_d1 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-C_3w @atom:Ge_3_d2 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-C_3w @atom:Ge_3_d3 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:As_3_d1-N_Rw_d2w-C_3w @atom:As_3_d1 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:As_3_d2-N_Rw_d2w-C_3w @atom:As_3_d2 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:As_3_d3-N_Rw_d2w-C_3w @atom:As_3_d3 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:As_3_d4-N_Rw_d2w-C_3w @atom:As_3_d4 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Se_3_d1-N_Rw_d2w-C_3w @atom:Se_3_d1 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Se_3_d2-N_Rw_d2w-C_3w @atom:Se_3_d2 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Se_3_d3-N_Rw_d2w-C_3w @atom:Se_3_d3 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Se_3_d5-N_Rw_d2w-C_3w @atom:Se_3_d5 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:In_3_d1-N_Rw_d2w-C_3w @atom:In_3_d1 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:In_3_d2-N_Rw_d2w-C_3w @atom:In_3_d2 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-C_3w @atom:Sn_3_d2 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-C_3w @atom:Sn_3_d3 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-C_3w @atom:Sb_3_d2 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-C_3w @atom:Sb_3_d3 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-C_3w @atom:Sb_3_d4 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Te_3_d1-N_Rw_d2w-C_3w @atom:Te_3_d1 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Te_3_d2-N_Rw_d2w-C_3w @atom:Te_3_d2 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Te_3_d3-N_Rw_d2w-C_3w @atom:Te_3_d3 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Te_3_d5-N_Rw_d2w-C_3w @atom:Te_3_d5 @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Na-N_Rw_d2w-C_3w @atom:Na @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Ca-N_Rw_d2w-C_3w @atom:Ca @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Fe-N_Rw_d2w-C_3w @atom:Fe @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Zn-N_Rw_d2w-C_3w @atom:Zn @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Hw-N_Rw_d2w-C_3w @atom:H* @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:C_3w-N_Rw_d2w-C_3w @atom:C_3* @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:C_1w-N_Rw_d2w-C_3w @atom:C_1* @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:N_3w-N_Rw_d2w-C_3w @atom:N_3* @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:N_1w-N_Rw_d2w-C_3w @atom:N_1* @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:O_3w-N_Rw_d2w-C_3w @atom:O_3* @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:O_1w-N_Rw_d2w-C_3w @atom:O_1* @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:Fw-N_Rw_d2w-C_3w @atom:F* @atom:N_R*_d2* @atom:C_3* @atom:* @dihedral:B_3-N_Rw_d2w-N_3w @atom:B_3 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Cl-N_Rw_d2w-N_3w @atom:Cl @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Br-N_Rw_d2w-N_3w @atom:Br @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:I-N_Rw_d2w-N_3w @atom:I @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Al_3_d1-N_Rw_d2w-N_3w @atom:Al_3_d1 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Al_3_d2-N_Rw_d2w-N_3w @atom:Al_3_d2 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Si_3-N_Rw_d2w-N_3w @atom:Si_3 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:P_3_d2-N_Rw_d2w-N_3w @atom:P_3_d2 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:P_3_d3-N_Rw_d2w-N_3w @atom:P_3_d3 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:P_3_d4-N_Rw_d2w-N_3w @atom:P_3_d4 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:S_3-N_Rw_d2w-N_3w @atom:S_3 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Ga_3-N_Rw_d2w-N_3w @atom:Ga_3 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-N_3w @atom:Ge_3_d1 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-N_3w @atom:Ge_3_d2 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-N_3w @atom:Ge_3_d3 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:As_3_d1-N_Rw_d2w-N_3w @atom:As_3_d1 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:As_3_d2-N_Rw_d2w-N_3w @atom:As_3_d2 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:As_3_d3-N_Rw_d2w-N_3w @atom:As_3_d3 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:As_3_d4-N_Rw_d2w-N_3w @atom:As_3_d4 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Se_3_d1-N_Rw_d2w-N_3w @atom:Se_3_d1 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Se_3_d2-N_Rw_d2w-N_3w @atom:Se_3_d2 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Se_3_d3-N_Rw_d2w-N_3w @atom:Se_3_d3 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Se_3_d5-N_Rw_d2w-N_3w @atom:Se_3_d5 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:In_3_d1-N_Rw_d2w-N_3w @atom:In_3_d1 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:In_3_d2-N_Rw_d2w-N_3w @atom:In_3_d2 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-N_3w @atom:Sn_3_d2 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-N_3w @atom:Sn_3_d3 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-N_3w @atom:Sb_3_d2 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-N_3w @atom:Sb_3_d3 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-N_3w @atom:Sb_3_d4 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Te_3_d1-N_Rw_d2w-N_3w @atom:Te_3_d1 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Te_3_d2-N_Rw_d2w-N_3w @atom:Te_3_d2 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Te_3_d3-N_Rw_d2w-N_3w @atom:Te_3_d3 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Te_3_d5-N_Rw_d2w-N_3w @atom:Te_3_d5 @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Na-N_Rw_d2w-N_3w @atom:Na @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Ca-N_Rw_d2w-N_3w @atom:Ca @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Fe-N_Rw_d2w-N_3w @atom:Fe @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Zn-N_Rw_d2w-N_3w @atom:Zn @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Hw-N_Rw_d2w-N_3w @atom:H* @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:C_3w-N_Rw_d2w-N_3w @atom:C_3* @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:C_1w-N_Rw_d2w-N_3w @atom:C_1* @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:N_3w-N_Rw_d2w-N_3w @atom:N_3* @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:N_1w-N_Rw_d2w-N_3w @atom:N_1* @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:O_3w-N_Rw_d2w-N_3w @atom:O_3* @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:O_1w-N_Rw_d2w-N_3w @atom:O_1* @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:Fw-N_Rw_d2w-N_3w @atom:F* @atom:N_R*_d2* @atom:N_3* @atom:* @dihedral:B_3-N_Rw_d2w-O_3w @atom:B_3 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Cl-N_Rw_d2w-O_3w @atom:Cl @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Br-N_Rw_d2w-O_3w @atom:Br @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:I-N_Rw_d2w-O_3w @atom:I @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Al_3_d1-N_Rw_d2w-O_3w @atom:Al_3_d1 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Al_3_d2-N_Rw_d2w-O_3w @atom:Al_3_d2 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Si_3-N_Rw_d2w-O_3w @atom:Si_3 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:P_3_d2-N_Rw_d2w-O_3w @atom:P_3_d2 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:P_3_d3-N_Rw_d2w-O_3w @atom:P_3_d3 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:P_3_d4-N_Rw_d2w-O_3w @atom:P_3_d4 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:S_3-N_Rw_d2w-O_3w @atom:S_3 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Ga_3-N_Rw_d2w-O_3w @atom:Ga_3 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Ge_3_d1-N_Rw_d2w-O_3w @atom:Ge_3_d1 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Ge_3_d2-N_Rw_d2w-O_3w @atom:Ge_3_d2 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Ge_3_d3-N_Rw_d2w-O_3w @atom:Ge_3_d3 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:As_3_d1-N_Rw_d2w-O_3w @atom:As_3_d1 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:As_3_d2-N_Rw_d2w-O_3w @atom:As_3_d2 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:As_3_d3-N_Rw_d2w-O_3w @atom:As_3_d3 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:As_3_d4-N_Rw_d2w-O_3w @atom:As_3_d4 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Se_3_d1-N_Rw_d2w-O_3w @atom:Se_3_d1 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Se_3_d2-N_Rw_d2w-O_3w @atom:Se_3_d2 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Se_3_d3-N_Rw_d2w-O_3w @atom:Se_3_d3 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Se_3_d5-N_Rw_d2w-O_3w @atom:Se_3_d5 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:In_3_d1-N_Rw_d2w-O_3w @atom:In_3_d1 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:In_3_d2-N_Rw_d2w-O_3w @atom:In_3_d2 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Sn_3_d2-N_Rw_d2w-O_3w @atom:Sn_3_d2 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Sn_3_d3-N_Rw_d2w-O_3w @atom:Sn_3_d3 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Sb_3_d2-N_Rw_d2w-O_3w @atom:Sb_3_d2 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Sb_3_d3-N_Rw_d2w-O_3w @atom:Sb_3_d3 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Sb_3_d4-N_Rw_d2w-O_3w @atom:Sb_3_d4 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Te_3_d1-N_Rw_d2w-O_3w @atom:Te_3_d1 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Te_3_d2-N_Rw_d2w-O_3w @atom:Te_3_d2 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Te_3_d3-N_Rw_d2w-O_3w @atom:Te_3_d3 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Te_3_d5-N_Rw_d2w-O_3w @atom:Te_3_d5 @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Na-N_Rw_d2w-O_3w @atom:Na @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Ca-N_Rw_d2w-O_3w @atom:Ca @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Fe-N_Rw_d2w-O_3w @atom:Fe @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Zn-N_Rw_d2w-O_3w @atom:Zn @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Hw-N_Rw_d2w-O_3w @atom:H* @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:C_3w-N_Rw_d2w-O_3w @atom:C_3* @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:C_1w-N_Rw_d2w-O_3w @atom:C_1* @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:N_3w-N_Rw_d2w-O_3w @atom:N_3* @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:N_1w-N_Rw_d2w-O_3w @atom:N_1* @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:O_3w-N_Rw_d2w-O_3w @atom:O_3* @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:O_1w-N_Rw_d2w-O_3w @atom:O_1* @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:Fw-N_Rw_d2w-O_3w @atom:F* @atom:N_R*_d2* @atom:O_3* @atom:* @dihedral:B_3-N_2w_d1w-B_3 @atom:B_3 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Cl-N_2w_d1w-B_3 @atom:Cl @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Br-N_2w_d1w-B_3 @atom:Br @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:I-N_2w_d1w-B_3 @atom:I @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Al_3_d1-N_2w_d1w-B_3 @atom:Al_3_d1 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Al_3_d2-N_2w_d1w-B_3 @atom:Al_3_d2 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Si_3-N_2w_d1w-B_3 @atom:Si_3 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:P_3_d2-N_2w_d1w-B_3 @atom:P_3_d2 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:P_3_d3-N_2w_d1w-B_3 @atom:P_3_d3 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:P_3_d4-N_2w_d1w-B_3 @atom:P_3_d4 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:S_3-N_2w_d1w-B_3 @atom:S_3 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Ga_3-N_2w_d1w-B_3 @atom:Ga_3 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-B_3 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-B_3 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-B_3 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:As_3_d1-N_2w_d1w-B_3 @atom:As_3_d1 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:As_3_d2-N_2w_d1w-B_3 @atom:As_3_d2 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:As_3_d3-N_2w_d1w-B_3 @atom:As_3_d3 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:As_3_d4-N_2w_d1w-B_3 @atom:As_3_d4 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Se_3_d1-N_2w_d1w-B_3 @atom:Se_3_d1 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Se_3_d2-N_2w_d1w-B_3 @atom:Se_3_d2 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Se_3_d3-N_2w_d1w-B_3 @atom:Se_3_d3 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Se_3_d5-N_2w_d1w-B_3 @atom:Se_3_d5 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:In_3_d1-N_2w_d1w-B_3 @atom:In_3_d1 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:In_3_d2-N_2w_d1w-B_3 @atom:In_3_d2 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-B_3 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-B_3 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-B_3 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-B_3 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-B_3 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Te_3_d1-N_2w_d1w-B_3 @atom:Te_3_d1 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Te_3_d2-N_2w_d1w-B_3 @atom:Te_3_d2 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Te_3_d3-N_2w_d1w-B_3 @atom:Te_3_d3 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Te_3_d5-N_2w_d1w-B_3 @atom:Te_3_d5 @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Na-N_2w_d1w-B_3 @atom:Na @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Ca-N_2w_d1w-B_3 @atom:Ca @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Fe-N_2w_d1w-B_3 @atom:Fe @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Zn-N_2w_d1w-B_3 @atom:Zn @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Hw-N_2w_d1w-B_3 @atom:H* @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:C_3w-N_2w_d1w-B_3 @atom:C_3* @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:C_1w-N_2w_d1w-B_3 @atom:C_1* @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:N_3w-N_2w_d1w-B_3 @atom:N_3* @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:N_1w-N_2w_d1w-B_3 @atom:N_1* @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:O_3w-N_2w_d1w-B_3 @atom:O_3* @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:O_1w-N_2w_d1w-B_3 @atom:O_1* @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:Fw-N_2w_d1w-B_3 @atom:F* @atom:N_2*_d1* @atom:B_3 @atom:* @dihedral:B_3-N_2w_d1w-Al_3_d1 @atom:B_3 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Cl-N_2w_d1w-Al_3_d1 @atom:Cl @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Br-N_2w_d1w-Al_3_d1 @atom:Br @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:I-N_2w_d1w-Al_3_d1 @atom:I @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Al_3_d1 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Al_3_d1 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Si_3-N_2w_d1w-Al_3_d1 @atom:Si_3 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:P_3_d2-N_2w_d1w-Al_3_d1 @atom:P_3_d2 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:P_3_d3-N_2w_d1w-Al_3_d1 @atom:P_3_d3 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:P_3_d4-N_2w_d1w-Al_3_d1 @atom:P_3_d4 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:S_3-N_2w_d1w-Al_3_d1 @atom:S_3 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Ga_3-N_2w_d1w-Al_3_d1 @atom:Ga_3 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Al_3_d1 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Al_3_d1 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Al_3_d1 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:As_3_d1-N_2w_d1w-Al_3_d1 @atom:As_3_d1 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:As_3_d2-N_2w_d1w-Al_3_d1 @atom:As_3_d2 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:As_3_d3-N_2w_d1w-Al_3_d1 @atom:As_3_d3 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:As_3_d4-N_2w_d1w-Al_3_d1 @atom:As_3_d4 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Al_3_d1 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Al_3_d1 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Al_3_d1 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Al_3_d1 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:In_3_d1-N_2w_d1w-Al_3_d1 @atom:In_3_d1 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:In_3_d2-N_2w_d1w-Al_3_d1 @atom:In_3_d2 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Al_3_d1 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Al_3_d1 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Al_3_d1 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Al_3_d1 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Al_3_d1 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Al_3_d1 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Al_3_d1 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Al_3_d1 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Al_3_d1 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Na-N_2w_d1w-Al_3_d1 @atom:Na @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Ca-N_2w_d1w-Al_3_d1 @atom:Ca @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Fe-N_2w_d1w-Al_3_d1 @atom:Fe @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Zn-N_2w_d1w-Al_3_d1 @atom:Zn @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Hw-N_2w_d1w-Al_3_d1 @atom:H* @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:C_3w-N_2w_d1w-Al_3_d1 @atom:C_3* @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:C_1w-N_2w_d1w-Al_3_d1 @atom:C_1* @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:N_3w-N_2w_d1w-Al_3_d1 @atom:N_3* @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:N_1w-N_2w_d1w-Al_3_d1 @atom:N_1* @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:O_3w-N_2w_d1w-Al_3_d1 @atom:O_3* @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:O_1w-N_2w_d1w-Al_3_d1 @atom:O_1* @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:Fw-N_2w_d1w-Al_3_d1 @atom:F* @atom:N_2*_d1* @atom:Al_3_d1 @atom:* @dihedral:B_3-N_2w_d1w-Al_3_d2 @atom:B_3 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Cl-N_2w_d1w-Al_3_d2 @atom:Cl @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Br-N_2w_d1w-Al_3_d2 @atom:Br @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:I-N_2w_d1w-Al_3_d2 @atom:I @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Al_3_d2 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Al_3_d2 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Si_3-N_2w_d1w-Al_3_d2 @atom:Si_3 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d1w-Al_3_d2 @atom:P_3_d2 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d1w-Al_3_d2 @atom:P_3_d3 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d1w-Al_3_d2 @atom:P_3_d4 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:S_3-N_2w_d1w-Al_3_d2 @atom:S_3 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Ga_3-N_2w_d1w-Al_3_d2 @atom:Ga_3 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Al_3_d2 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Al_3_d2 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Al_3_d2 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d1w-Al_3_d2 @atom:As_3_d1 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d1w-Al_3_d2 @atom:As_3_d2 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d1w-Al_3_d2 @atom:As_3_d3 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d1w-Al_3_d2 @atom:As_3_d4 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Al_3_d2 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Al_3_d2 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Al_3_d2 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Al_3_d2 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d1w-Al_3_d2 @atom:In_3_d1 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d1w-Al_3_d2 @atom:In_3_d2 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Al_3_d2 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Al_3_d2 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Al_3_d2 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Al_3_d2 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Al_3_d2 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Al_3_d2 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Al_3_d2 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Al_3_d2 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Al_3_d2 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Na-N_2w_d1w-Al_3_d2 @atom:Na @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Ca-N_2w_d1w-Al_3_d2 @atom:Ca @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Fe-N_2w_d1w-Al_3_d2 @atom:Fe @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Zn-N_2w_d1w-Al_3_d2 @atom:Zn @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Hw-N_2w_d1w-Al_3_d2 @atom:H* @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:C_3w-N_2w_d1w-Al_3_d2 @atom:C_3* @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:C_1w-N_2w_d1w-Al_3_d2 @atom:C_1* @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:N_3w-N_2w_d1w-Al_3_d2 @atom:N_3* @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:N_1w-N_2w_d1w-Al_3_d2 @atom:N_1* @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:O_3w-N_2w_d1w-Al_3_d2 @atom:O_3* @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:O_1w-N_2w_d1w-Al_3_d2 @atom:O_1* @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:Fw-N_2w_d1w-Al_3_d2 @atom:F* @atom:N_2*_d1* @atom:Al_3_d2 @atom:* @dihedral:B_3-N_2w_d1w-Si_3 @atom:B_3 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Cl-N_2w_d1w-Si_3 @atom:Cl @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Br-N_2w_d1w-Si_3 @atom:Br @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:I-N_2w_d1w-Si_3 @atom:I @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Si_3 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Si_3 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Si_3-N_2w_d1w-Si_3 @atom:Si_3 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:P_3_d2-N_2w_d1w-Si_3 @atom:P_3_d2 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:P_3_d3-N_2w_d1w-Si_3 @atom:P_3_d3 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:P_3_d4-N_2w_d1w-Si_3 @atom:P_3_d4 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:S_3-N_2w_d1w-Si_3 @atom:S_3 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Ga_3-N_2w_d1w-Si_3 @atom:Ga_3 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Si_3 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Si_3 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Si_3 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:As_3_d1-N_2w_d1w-Si_3 @atom:As_3_d1 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:As_3_d2-N_2w_d1w-Si_3 @atom:As_3_d2 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:As_3_d3-N_2w_d1w-Si_3 @atom:As_3_d3 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:As_3_d4-N_2w_d1w-Si_3 @atom:As_3_d4 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Si_3 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Si_3 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Si_3 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Si_3 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:In_3_d1-N_2w_d1w-Si_3 @atom:In_3_d1 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:In_3_d2-N_2w_d1w-Si_3 @atom:In_3_d2 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Si_3 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Si_3 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Si_3 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Si_3 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Si_3 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Si_3 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Si_3 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Si_3 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Si_3 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Na-N_2w_d1w-Si_3 @atom:Na @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Ca-N_2w_d1w-Si_3 @atom:Ca @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Fe-N_2w_d1w-Si_3 @atom:Fe @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Zn-N_2w_d1w-Si_3 @atom:Zn @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Hw-N_2w_d1w-Si_3 @atom:H* @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:C_3w-N_2w_d1w-Si_3 @atom:C_3* @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:C_1w-N_2w_d1w-Si_3 @atom:C_1* @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:N_3w-N_2w_d1w-Si_3 @atom:N_3* @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:N_1w-N_2w_d1w-Si_3 @atom:N_1* @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:O_3w-N_2w_d1w-Si_3 @atom:O_3* @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:O_1w-N_2w_d1w-Si_3 @atom:O_1* @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:Fw-N_2w_d1w-Si_3 @atom:F* @atom:N_2*_d1* @atom:Si_3 @atom:* @dihedral:B_3-N_2w_d1w-P_3_d2 @atom:B_3 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Cl-N_2w_d1w-P_3_d2 @atom:Cl @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Br-N_2w_d1w-P_3_d2 @atom:Br @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:I-N_2w_d1w-P_3_d2 @atom:I @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d1w-P_3_d2 @atom:Al_3_d1 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d1w-P_3_d2 @atom:Al_3_d2 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Si_3-N_2w_d1w-P_3_d2 @atom:Si_3 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d1w-P_3_d2 @atom:P_3_d2 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d1w-P_3_d2 @atom:P_3_d3 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d1w-P_3_d2 @atom:P_3_d4 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:S_3-N_2w_d1w-P_3_d2 @atom:S_3 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Ga_3-N_2w_d1w-P_3_d2 @atom:Ga_3 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-P_3_d2 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-P_3_d2 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-P_3_d2 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d1w-P_3_d2 @atom:As_3_d1 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d1w-P_3_d2 @atom:As_3_d2 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d1w-P_3_d2 @atom:As_3_d3 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d1w-P_3_d2 @atom:As_3_d4 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d1w-P_3_d2 @atom:Se_3_d1 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d1w-P_3_d2 @atom:Se_3_d2 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d1w-P_3_d2 @atom:Se_3_d3 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d1w-P_3_d2 @atom:Se_3_d5 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d1w-P_3_d2 @atom:In_3_d1 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d1w-P_3_d2 @atom:In_3_d2 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-P_3_d2 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-P_3_d2 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-P_3_d2 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-P_3_d2 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-P_3_d2 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d1w-P_3_d2 @atom:Te_3_d1 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d1w-P_3_d2 @atom:Te_3_d2 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d1w-P_3_d2 @atom:Te_3_d3 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d1w-P_3_d2 @atom:Te_3_d5 @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Na-N_2w_d1w-P_3_d2 @atom:Na @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Ca-N_2w_d1w-P_3_d2 @atom:Ca @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Fe-N_2w_d1w-P_3_d2 @atom:Fe @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Zn-N_2w_d1w-P_3_d2 @atom:Zn @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Hw-N_2w_d1w-P_3_d2 @atom:H* @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:C_3w-N_2w_d1w-P_3_d2 @atom:C_3* @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:C_1w-N_2w_d1w-P_3_d2 @atom:C_1* @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:N_3w-N_2w_d1w-P_3_d2 @atom:N_3* @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:N_1w-N_2w_d1w-P_3_d2 @atom:N_1* @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:O_3w-N_2w_d1w-P_3_d2 @atom:O_3* @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:O_1w-N_2w_d1w-P_3_d2 @atom:O_1* @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:Fw-N_2w_d1w-P_3_d2 @atom:F* @atom:N_2*_d1* @atom:P_3_d2 @atom:* @dihedral:B_3-N_2w_d1w-P_3_d3 @atom:B_3 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Cl-N_2w_d1w-P_3_d3 @atom:Cl @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Br-N_2w_d1w-P_3_d3 @atom:Br @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:I-N_2w_d1w-P_3_d3 @atom:I @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Al_3_d1-N_2w_d1w-P_3_d3 @atom:Al_3_d1 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Al_3_d2-N_2w_d1w-P_3_d3 @atom:Al_3_d2 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Si_3-N_2w_d1w-P_3_d3 @atom:Si_3 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:P_3_d2-N_2w_d1w-P_3_d3 @atom:P_3_d2 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:P_3_d3-N_2w_d1w-P_3_d3 @atom:P_3_d3 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:P_3_d4-N_2w_d1w-P_3_d3 @atom:P_3_d4 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:S_3-N_2w_d1w-P_3_d3 @atom:S_3 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Ga_3-N_2w_d1w-P_3_d3 @atom:Ga_3 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-P_3_d3 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-P_3_d3 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-P_3_d3 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:As_3_d1-N_2w_d1w-P_3_d3 @atom:As_3_d1 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:As_3_d2-N_2w_d1w-P_3_d3 @atom:As_3_d2 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:As_3_d3-N_2w_d1w-P_3_d3 @atom:As_3_d3 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:As_3_d4-N_2w_d1w-P_3_d3 @atom:As_3_d4 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Se_3_d1-N_2w_d1w-P_3_d3 @atom:Se_3_d1 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Se_3_d2-N_2w_d1w-P_3_d3 @atom:Se_3_d2 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Se_3_d3-N_2w_d1w-P_3_d3 @atom:Se_3_d3 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Se_3_d5-N_2w_d1w-P_3_d3 @atom:Se_3_d5 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:In_3_d1-N_2w_d1w-P_3_d3 @atom:In_3_d1 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:In_3_d2-N_2w_d1w-P_3_d3 @atom:In_3_d2 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-P_3_d3 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-P_3_d3 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-P_3_d3 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-P_3_d3 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-P_3_d3 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Te_3_d1-N_2w_d1w-P_3_d3 @atom:Te_3_d1 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Te_3_d2-N_2w_d1w-P_3_d3 @atom:Te_3_d2 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Te_3_d3-N_2w_d1w-P_3_d3 @atom:Te_3_d3 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Te_3_d5-N_2w_d1w-P_3_d3 @atom:Te_3_d5 @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Na-N_2w_d1w-P_3_d3 @atom:Na @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Ca-N_2w_d1w-P_3_d3 @atom:Ca @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Fe-N_2w_d1w-P_3_d3 @atom:Fe @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Zn-N_2w_d1w-P_3_d3 @atom:Zn @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Hw-N_2w_d1w-P_3_d3 @atom:H* @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:C_3w-N_2w_d1w-P_3_d3 @atom:C_3* @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:C_1w-N_2w_d1w-P_3_d3 @atom:C_1* @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:N_3w-N_2w_d1w-P_3_d3 @atom:N_3* @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:N_1w-N_2w_d1w-P_3_d3 @atom:N_1* @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:O_3w-N_2w_d1w-P_3_d3 @atom:O_3* @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:O_1w-N_2w_d1w-P_3_d3 @atom:O_1* @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:Fw-N_2w_d1w-P_3_d3 @atom:F* @atom:N_2*_d1* @atom:P_3_d3 @atom:* @dihedral:B_3-N_2w_d1w-P_3_d4 @atom:B_3 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Cl-N_2w_d1w-P_3_d4 @atom:Cl @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Br-N_2w_d1w-P_3_d4 @atom:Br @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:I-N_2w_d1w-P_3_d4 @atom:I @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Al_3_d1-N_2w_d1w-P_3_d4 @atom:Al_3_d1 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Al_3_d2-N_2w_d1w-P_3_d4 @atom:Al_3_d2 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Si_3-N_2w_d1w-P_3_d4 @atom:Si_3 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:P_3_d2-N_2w_d1w-P_3_d4 @atom:P_3_d2 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:P_3_d3-N_2w_d1w-P_3_d4 @atom:P_3_d3 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:P_3_d4-N_2w_d1w-P_3_d4 @atom:P_3_d4 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:S_3-N_2w_d1w-P_3_d4 @atom:S_3 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Ga_3-N_2w_d1w-P_3_d4 @atom:Ga_3 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-P_3_d4 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-P_3_d4 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-P_3_d4 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:As_3_d1-N_2w_d1w-P_3_d4 @atom:As_3_d1 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:As_3_d2-N_2w_d1w-P_3_d4 @atom:As_3_d2 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:As_3_d3-N_2w_d1w-P_3_d4 @atom:As_3_d3 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:As_3_d4-N_2w_d1w-P_3_d4 @atom:As_3_d4 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Se_3_d1-N_2w_d1w-P_3_d4 @atom:Se_3_d1 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Se_3_d2-N_2w_d1w-P_3_d4 @atom:Se_3_d2 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Se_3_d3-N_2w_d1w-P_3_d4 @atom:Se_3_d3 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Se_3_d5-N_2w_d1w-P_3_d4 @atom:Se_3_d5 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:In_3_d1-N_2w_d1w-P_3_d4 @atom:In_3_d1 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:In_3_d2-N_2w_d1w-P_3_d4 @atom:In_3_d2 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-P_3_d4 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-P_3_d4 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-P_3_d4 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-P_3_d4 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-P_3_d4 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Te_3_d1-N_2w_d1w-P_3_d4 @atom:Te_3_d1 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Te_3_d2-N_2w_d1w-P_3_d4 @atom:Te_3_d2 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Te_3_d3-N_2w_d1w-P_3_d4 @atom:Te_3_d3 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Te_3_d5-N_2w_d1w-P_3_d4 @atom:Te_3_d5 @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Na-N_2w_d1w-P_3_d4 @atom:Na @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Ca-N_2w_d1w-P_3_d4 @atom:Ca @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Fe-N_2w_d1w-P_3_d4 @atom:Fe @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Zn-N_2w_d1w-P_3_d4 @atom:Zn @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Hw-N_2w_d1w-P_3_d4 @atom:H* @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:C_3w-N_2w_d1w-P_3_d4 @atom:C_3* @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:C_1w-N_2w_d1w-P_3_d4 @atom:C_1* @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:N_3w-N_2w_d1w-P_3_d4 @atom:N_3* @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:N_1w-N_2w_d1w-P_3_d4 @atom:N_1* @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:O_3w-N_2w_d1w-P_3_d4 @atom:O_3* @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:O_1w-N_2w_d1w-P_3_d4 @atom:O_1* @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:Fw-N_2w_d1w-P_3_d4 @atom:F* @atom:N_2*_d1* @atom:P_3_d4 @atom:* @dihedral:B_3-N_2w_d1w-S_3 @atom:B_3 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Cl-N_2w_d1w-S_3 @atom:Cl @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Br-N_2w_d1w-S_3 @atom:Br @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:I-N_2w_d1w-S_3 @atom:I @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Al_3_d1-N_2w_d1w-S_3 @atom:Al_3_d1 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Al_3_d2-N_2w_d1w-S_3 @atom:Al_3_d2 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Si_3-N_2w_d1w-S_3 @atom:Si_3 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:P_3_d2-N_2w_d1w-S_3 @atom:P_3_d2 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:P_3_d3-N_2w_d1w-S_3 @atom:P_3_d3 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:P_3_d4-N_2w_d1w-S_3 @atom:P_3_d4 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:S_3-N_2w_d1w-S_3 @atom:S_3 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Ga_3-N_2w_d1w-S_3 @atom:Ga_3 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-S_3 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-S_3 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-S_3 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:As_3_d1-N_2w_d1w-S_3 @atom:As_3_d1 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:As_3_d2-N_2w_d1w-S_3 @atom:As_3_d2 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:As_3_d3-N_2w_d1w-S_3 @atom:As_3_d3 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:As_3_d4-N_2w_d1w-S_3 @atom:As_3_d4 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Se_3_d1-N_2w_d1w-S_3 @atom:Se_3_d1 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Se_3_d2-N_2w_d1w-S_3 @atom:Se_3_d2 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Se_3_d3-N_2w_d1w-S_3 @atom:Se_3_d3 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Se_3_d5-N_2w_d1w-S_3 @atom:Se_3_d5 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:In_3_d1-N_2w_d1w-S_3 @atom:In_3_d1 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:In_3_d2-N_2w_d1w-S_3 @atom:In_3_d2 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-S_3 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-S_3 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-S_3 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-S_3 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-S_3 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Te_3_d1-N_2w_d1w-S_3 @atom:Te_3_d1 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Te_3_d2-N_2w_d1w-S_3 @atom:Te_3_d2 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Te_3_d3-N_2w_d1w-S_3 @atom:Te_3_d3 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Te_3_d5-N_2w_d1w-S_3 @atom:Te_3_d5 @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Na-N_2w_d1w-S_3 @atom:Na @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Ca-N_2w_d1w-S_3 @atom:Ca @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Fe-N_2w_d1w-S_3 @atom:Fe @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Zn-N_2w_d1w-S_3 @atom:Zn @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Hw-N_2w_d1w-S_3 @atom:H* @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:C_3w-N_2w_d1w-S_3 @atom:C_3* @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:C_1w-N_2w_d1w-S_3 @atom:C_1* @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:N_3w-N_2w_d1w-S_3 @atom:N_3* @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:N_1w-N_2w_d1w-S_3 @atom:N_1* @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:O_3w-N_2w_d1w-S_3 @atom:O_3* @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:O_1w-N_2w_d1w-S_3 @atom:O_1* @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:Fw-N_2w_d1w-S_3 @atom:F* @atom:N_2*_d1* @atom:S_3 @atom:* @dihedral:B_3-N_2w_d1w-Ga_3 @atom:B_3 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Cl-N_2w_d1w-Ga_3 @atom:Cl @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Br-N_2w_d1w-Ga_3 @atom:Br @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:I-N_2w_d1w-Ga_3 @atom:I @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Ga_3 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Ga_3 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Si_3-N_2w_d1w-Ga_3 @atom:Si_3 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:P_3_d2-N_2w_d1w-Ga_3 @atom:P_3_d2 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:P_3_d3-N_2w_d1w-Ga_3 @atom:P_3_d3 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:P_3_d4-N_2w_d1w-Ga_3 @atom:P_3_d4 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:S_3-N_2w_d1w-Ga_3 @atom:S_3 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Ga_3-N_2w_d1w-Ga_3 @atom:Ga_3 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Ga_3 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Ga_3 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Ga_3 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:As_3_d1-N_2w_d1w-Ga_3 @atom:As_3_d1 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:As_3_d2-N_2w_d1w-Ga_3 @atom:As_3_d2 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:As_3_d3-N_2w_d1w-Ga_3 @atom:As_3_d3 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:As_3_d4-N_2w_d1w-Ga_3 @atom:As_3_d4 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Ga_3 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Ga_3 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Ga_3 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Ga_3 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:In_3_d1-N_2w_d1w-Ga_3 @atom:In_3_d1 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:In_3_d2-N_2w_d1w-Ga_3 @atom:In_3_d2 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Ga_3 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Ga_3 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Ga_3 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Ga_3 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Ga_3 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Ga_3 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Ga_3 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Ga_3 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Ga_3 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Na-N_2w_d1w-Ga_3 @atom:Na @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Ca-N_2w_d1w-Ga_3 @atom:Ca @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Fe-N_2w_d1w-Ga_3 @atom:Fe @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Zn-N_2w_d1w-Ga_3 @atom:Zn @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Hw-N_2w_d1w-Ga_3 @atom:H* @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:C_3w-N_2w_d1w-Ga_3 @atom:C_3* @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:C_1w-N_2w_d1w-Ga_3 @atom:C_1* @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:N_3w-N_2w_d1w-Ga_3 @atom:N_3* @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:N_1w-N_2w_d1w-Ga_3 @atom:N_1* @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:O_3w-N_2w_d1w-Ga_3 @atom:O_3* @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:O_1w-N_2w_d1w-Ga_3 @atom:O_1* @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:Fw-N_2w_d1w-Ga_3 @atom:F* @atom:N_2*_d1* @atom:Ga_3 @atom:* @dihedral:B_3-N_2w_d1w-Ge_3_d1 @atom:B_3 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Cl-N_2w_d1w-Ge_3_d1 @atom:Cl @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Br-N_2w_d1w-Ge_3_d1 @atom:Br @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:I-N_2w_d1w-Ge_3_d1 @atom:I @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Ge_3_d1 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Ge_3_d1 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Si_3-N_2w_d1w-Ge_3_d1 @atom:Si_3 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d2-N_2w_d1w-Ge_3_d1 @atom:P_3_d2 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d3-N_2w_d1w-Ge_3_d1 @atom:P_3_d3 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d4-N_2w_d1w-Ge_3_d1 @atom:P_3_d4 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:S_3-N_2w_d1w-Ge_3_d1 @atom:S_3 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Ga_3-N_2w_d1w-Ge_3_d1 @atom:Ga_3 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Ge_3_d1 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Ge_3_d1 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Ge_3_d1 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d1-N_2w_d1w-Ge_3_d1 @atom:As_3_d1 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d2-N_2w_d1w-Ge_3_d1 @atom:As_3_d2 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d3-N_2w_d1w-Ge_3_d1 @atom:As_3_d3 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d4-N_2w_d1w-Ge_3_d1 @atom:As_3_d4 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Ge_3_d1 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Ge_3_d1 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Ge_3_d1 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Ge_3_d1 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d1-N_2w_d1w-Ge_3_d1 @atom:In_3_d1 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d2-N_2w_d1w-Ge_3_d1 @atom:In_3_d2 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Ge_3_d1 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Ge_3_d1 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Ge_3_d1 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Ge_3_d1 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Ge_3_d1 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Ge_3_d1 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Ge_3_d1 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Ge_3_d1 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Ge_3_d1 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Na-N_2w_d1w-Ge_3_d1 @atom:Na @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Ca-N_2w_d1w-Ge_3_d1 @atom:Ca @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Fe-N_2w_d1w-Ge_3_d1 @atom:Fe @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Zn-N_2w_d1w-Ge_3_d1 @atom:Zn @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Hw-N_2w_d1w-Ge_3_d1 @atom:H* @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:C_3w-N_2w_d1w-Ge_3_d1 @atom:C_3* @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:C_1w-N_2w_d1w-Ge_3_d1 @atom:C_1* @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:N_3w-N_2w_d1w-Ge_3_d1 @atom:N_3* @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:N_1w-N_2w_d1w-Ge_3_d1 @atom:N_1* @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:O_3w-N_2w_d1w-Ge_3_d1 @atom:O_3* @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:O_1w-N_2w_d1w-Ge_3_d1 @atom:O_1* @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:Fw-N_2w_d1w-Ge_3_d1 @atom:F* @atom:N_2*_d1* @atom:Ge_3_d1 @atom:* @dihedral:B_3-N_2w_d1w-Ge_3_d2 @atom:B_3 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Cl-N_2w_d1w-Ge_3_d2 @atom:Cl @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Br-N_2w_d1w-Ge_3_d2 @atom:Br @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:I-N_2w_d1w-Ge_3_d2 @atom:I @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Ge_3_d2 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Ge_3_d2 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Si_3-N_2w_d1w-Ge_3_d2 @atom:Si_3 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d1w-Ge_3_d2 @atom:P_3_d2 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d1w-Ge_3_d2 @atom:P_3_d3 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d1w-Ge_3_d2 @atom:P_3_d4 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:S_3-N_2w_d1w-Ge_3_d2 @atom:S_3 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Ga_3-N_2w_d1w-Ge_3_d2 @atom:Ga_3 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Ge_3_d2 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Ge_3_d2 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Ge_3_d2 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d1w-Ge_3_d2 @atom:As_3_d1 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d1w-Ge_3_d2 @atom:As_3_d2 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d1w-Ge_3_d2 @atom:As_3_d3 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d1w-Ge_3_d2 @atom:As_3_d4 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Ge_3_d2 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Ge_3_d2 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Ge_3_d2 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Ge_3_d2 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d1w-Ge_3_d2 @atom:In_3_d1 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d1w-Ge_3_d2 @atom:In_3_d2 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Ge_3_d2 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Ge_3_d2 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Ge_3_d2 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Ge_3_d2 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Ge_3_d2 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Ge_3_d2 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Ge_3_d2 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Ge_3_d2 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Ge_3_d2 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Na-N_2w_d1w-Ge_3_d2 @atom:Na @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Ca-N_2w_d1w-Ge_3_d2 @atom:Ca @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Fe-N_2w_d1w-Ge_3_d2 @atom:Fe @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Zn-N_2w_d1w-Ge_3_d2 @atom:Zn @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Hw-N_2w_d1w-Ge_3_d2 @atom:H* @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:C_3w-N_2w_d1w-Ge_3_d2 @atom:C_3* @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:C_1w-N_2w_d1w-Ge_3_d2 @atom:C_1* @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:N_3w-N_2w_d1w-Ge_3_d2 @atom:N_3* @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:N_1w-N_2w_d1w-Ge_3_d2 @atom:N_1* @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:O_3w-N_2w_d1w-Ge_3_d2 @atom:O_3* @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:O_1w-N_2w_d1w-Ge_3_d2 @atom:O_1* @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:Fw-N_2w_d1w-Ge_3_d2 @atom:F* @atom:N_2*_d1* @atom:Ge_3_d2 @atom:* @dihedral:B_3-N_2w_d1w-Ge_3_d3 @atom:B_3 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Cl-N_2w_d1w-Ge_3_d3 @atom:Cl @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Br-N_2w_d1w-Ge_3_d3 @atom:Br @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:I-N_2w_d1w-Ge_3_d3 @atom:I @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Ge_3_d3 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Ge_3_d3 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Si_3-N_2w_d1w-Ge_3_d3 @atom:Si_3 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d2-N_2w_d1w-Ge_3_d3 @atom:P_3_d2 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d3-N_2w_d1w-Ge_3_d3 @atom:P_3_d3 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d4-N_2w_d1w-Ge_3_d3 @atom:P_3_d4 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:S_3-N_2w_d1w-Ge_3_d3 @atom:S_3 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Ga_3-N_2w_d1w-Ge_3_d3 @atom:Ga_3 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Ge_3_d3 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Ge_3_d3 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Ge_3_d3 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d1-N_2w_d1w-Ge_3_d3 @atom:As_3_d1 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d2-N_2w_d1w-Ge_3_d3 @atom:As_3_d2 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d3-N_2w_d1w-Ge_3_d3 @atom:As_3_d3 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d4-N_2w_d1w-Ge_3_d3 @atom:As_3_d4 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Ge_3_d3 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Ge_3_d3 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Ge_3_d3 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Ge_3_d3 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d1-N_2w_d1w-Ge_3_d3 @atom:In_3_d1 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d2-N_2w_d1w-Ge_3_d3 @atom:In_3_d2 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Ge_3_d3 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Ge_3_d3 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Ge_3_d3 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Ge_3_d3 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Ge_3_d3 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Ge_3_d3 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Ge_3_d3 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Ge_3_d3 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Ge_3_d3 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Na-N_2w_d1w-Ge_3_d3 @atom:Na @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Ca-N_2w_d1w-Ge_3_d3 @atom:Ca @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Fe-N_2w_d1w-Ge_3_d3 @atom:Fe @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Zn-N_2w_d1w-Ge_3_d3 @atom:Zn @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Hw-N_2w_d1w-Ge_3_d3 @atom:H* @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:C_3w-N_2w_d1w-Ge_3_d3 @atom:C_3* @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:C_1w-N_2w_d1w-Ge_3_d3 @atom:C_1* @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:N_3w-N_2w_d1w-Ge_3_d3 @atom:N_3* @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:N_1w-N_2w_d1w-Ge_3_d3 @atom:N_1* @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:O_3w-N_2w_d1w-Ge_3_d3 @atom:O_3* @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:O_1w-N_2w_d1w-Ge_3_d3 @atom:O_1* @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:Fw-N_2w_d1w-Ge_3_d3 @atom:F* @atom:N_2*_d1* @atom:Ge_3_d3 @atom:* @dihedral:B_3-N_2w_d1w-As_3_d1 @atom:B_3 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Cl-N_2w_d1w-As_3_d1 @atom:Cl @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Br-N_2w_d1w-As_3_d1 @atom:Br @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:I-N_2w_d1w-As_3_d1 @atom:I @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Al_3_d1-N_2w_d1w-As_3_d1 @atom:Al_3_d1 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Al_3_d2-N_2w_d1w-As_3_d1 @atom:Al_3_d2 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Si_3-N_2w_d1w-As_3_d1 @atom:Si_3 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:P_3_d2-N_2w_d1w-As_3_d1 @atom:P_3_d2 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:P_3_d3-N_2w_d1w-As_3_d1 @atom:P_3_d3 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:P_3_d4-N_2w_d1w-As_3_d1 @atom:P_3_d4 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:S_3-N_2w_d1w-As_3_d1 @atom:S_3 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Ga_3-N_2w_d1w-As_3_d1 @atom:Ga_3 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-As_3_d1 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-As_3_d1 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-As_3_d1 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:As_3_d1-N_2w_d1w-As_3_d1 @atom:As_3_d1 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:As_3_d2-N_2w_d1w-As_3_d1 @atom:As_3_d2 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:As_3_d3-N_2w_d1w-As_3_d1 @atom:As_3_d3 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:As_3_d4-N_2w_d1w-As_3_d1 @atom:As_3_d4 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Se_3_d1-N_2w_d1w-As_3_d1 @atom:Se_3_d1 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Se_3_d2-N_2w_d1w-As_3_d1 @atom:Se_3_d2 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Se_3_d3-N_2w_d1w-As_3_d1 @atom:Se_3_d3 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Se_3_d5-N_2w_d1w-As_3_d1 @atom:Se_3_d5 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:In_3_d1-N_2w_d1w-As_3_d1 @atom:In_3_d1 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:In_3_d2-N_2w_d1w-As_3_d1 @atom:In_3_d2 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-As_3_d1 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-As_3_d1 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-As_3_d1 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-As_3_d1 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-As_3_d1 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Te_3_d1-N_2w_d1w-As_3_d1 @atom:Te_3_d1 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Te_3_d2-N_2w_d1w-As_3_d1 @atom:Te_3_d2 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Te_3_d3-N_2w_d1w-As_3_d1 @atom:Te_3_d3 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Te_3_d5-N_2w_d1w-As_3_d1 @atom:Te_3_d5 @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Na-N_2w_d1w-As_3_d1 @atom:Na @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Ca-N_2w_d1w-As_3_d1 @atom:Ca @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Fe-N_2w_d1w-As_3_d1 @atom:Fe @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Zn-N_2w_d1w-As_3_d1 @atom:Zn @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Hw-N_2w_d1w-As_3_d1 @atom:H* @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:C_3w-N_2w_d1w-As_3_d1 @atom:C_3* @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:C_1w-N_2w_d1w-As_3_d1 @atom:C_1* @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:N_3w-N_2w_d1w-As_3_d1 @atom:N_3* @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:N_1w-N_2w_d1w-As_3_d1 @atom:N_1* @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:O_3w-N_2w_d1w-As_3_d1 @atom:O_3* @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:O_1w-N_2w_d1w-As_3_d1 @atom:O_1* @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:Fw-N_2w_d1w-As_3_d1 @atom:F* @atom:N_2*_d1* @atom:As_3_d1 @atom:* @dihedral:B_3-N_2w_d1w-As_3_d2 @atom:B_3 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Cl-N_2w_d1w-As_3_d2 @atom:Cl @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Br-N_2w_d1w-As_3_d2 @atom:Br @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:I-N_2w_d1w-As_3_d2 @atom:I @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d1w-As_3_d2 @atom:Al_3_d1 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d1w-As_3_d2 @atom:Al_3_d2 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Si_3-N_2w_d1w-As_3_d2 @atom:Si_3 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d1w-As_3_d2 @atom:P_3_d2 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d1w-As_3_d2 @atom:P_3_d3 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d1w-As_3_d2 @atom:P_3_d4 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:S_3-N_2w_d1w-As_3_d2 @atom:S_3 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Ga_3-N_2w_d1w-As_3_d2 @atom:Ga_3 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-As_3_d2 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-As_3_d2 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-As_3_d2 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d1w-As_3_d2 @atom:As_3_d1 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d1w-As_3_d2 @atom:As_3_d2 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d1w-As_3_d2 @atom:As_3_d3 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d1w-As_3_d2 @atom:As_3_d4 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d1w-As_3_d2 @atom:Se_3_d1 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d1w-As_3_d2 @atom:Se_3_d2 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d1w-As_3_d2 @atom:Se_3_d3 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d1w-As_3_d2 @atom:Se_3_d5 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d1w-As_3_d2 @atom:In_3_d1 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d1w-As_3_d2 @atom:In_3_d2 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-As_3_d2 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-As_3_d2 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-As_3_d2 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-As_3_d2 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-As_3_d2 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d1w-As_3_d2 @atom:Te_3_d1 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d1w-As_3_d2 @atom:Te_3_d2 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d1w-As_3_d2 @atom:Te_3_d3 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d1w-As_3_d2 @atom:Te_3_d5 @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Na-N_2w_d1w-As_3_d2 @atom:Na @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Ca-N_2w_d1w-As_3_d2 @atom:Ca @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Fe-N_2w_d1w-As_3_d2 @atom:Fe @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Zn-N_2w_d1w-As_3_d2 @atom:Zn @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Hw-N_2w_d1w-As_3_d2 @atom:H* @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:C_3w-N_2w_d1w-As_3_d2 @atom:C_3* @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:C_1w-N_2w_d1w-As_3_d2 @atom:C_1* @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:N_3w-N_2w_d1w-As_3_d2 @atom:N_3* @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:N_1w-N_2w_d1w-As_3_d2 @atom:N_1* @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:O_3w-N_2w_d1w-As_3_d2 @atom:O_3* @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:O_1w-N_2w_d1w-As_3_d2 @atom:O_1* @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:Fw-N_2w_d1w-As_3_d2 @atom:F* @atom:N_2*_d1* @atom:As_3_d2 @atom:* @dihedral:B_3-N_2w_d1w-As_3_d3 @atom:B_3 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Cl-N_2w_d1w-As_3_d3 @atom:Cl @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Br-N_2w_d1w-As_3_d3 @atom:Br @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:I-N_2w_d1w-As_3_d3 @atom:I @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Al_3_d1-N_2w_d1w-As_3_d3 @atom:Al_3_d1 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Al_3_d2-N_2w_d1w-As_3_d3 @atom:Al_3_d2 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Si_3-N_2w_d1w-As_3_d3 @atom:Si_3 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:P_3_d2-N_2w_d1w-As_3_d3 @atom:P_3_d2 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:P_3_d3-N_2w_d1w-As_3_d3 @atom:P_3_d3 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:P_3_d4-N_2w_d1w-As_3_d3 @atom:P_3_d4 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:S_3-N_2w_d1w-As_3_d3 @atom:S_3 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Ga_3-N_2w_d1w-As_3_d3 @atom:Ga_3 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-As_3_d3 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-As_3_d3 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-As_3_d3 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:As_3_d1-N_2w_d1w-As_3_d3 @atom:As_3_d1 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:As_3_d2-N_2w_d1w-As_3_d3 @atom:As_3_d2 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:As_3_d3-N_2w_d1w-As_3_d3 @atom:As_3_d3 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:As_3_d4-N_2w_d1w-As_3_d3 @atom:As_3_d4 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Se_3_d1-N_2w_d1w-As_3_d3 @atom:Se_3_d1 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Se_3_d2-N_2w_d1w-As_3_d3 @atom:Se_3_d2 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Se_3_d3-N_2w_d1w-As_3_d3 @atom:Se_3_d3 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Se_3_d5-N_2w_d1w-As_3_d3 @atom:Se_3_d5 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:In_3_d1-N_2w_d1w-As_3_d3 @atom:In_3_d1 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:In_3_d2-N_2w_d1w-As_3_d3 @atom:In_3_d2 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-As_3_d3 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-As_3_d3 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-As_3_d3 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-As_3_d3 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-As_3_d3 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Te_3_d1-N_2w_d1w-As_3_d3 @atom:Te_3_d1 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Te_3_d2-N_2w_d1w-As_3_d3 @atom:Te_3_d2 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Te_3_d3-N_2w_d1w-As_3_d3 @atom:Te_3_d3 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Te_3_d5-N_2w_d1w-As_3_d3 @atom:Te_3_d5 @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Na-N_2w_d1w-As_3_d3 @atom:Na @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Ca-N_2w_d1w-As_3_d3 @atom:Ca @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Fe-N_2w_d1w-As_3_d3 @atom:Fe @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Zn-N_2w_d1w-As_3_d3 @atom:Zn @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Hw-N_2w_d1w-As_3_d3 @atom:H* @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:C_3w-N_2w_d1w-As_3_d3 @atom:C_3* @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:C_1w-N_2w_d1w-As_3_d3 @atom:C_1* @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:N_3w-N_2w_d1w-As_3_d3 @atom:N_3* @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:N_1w-N_2w_d1w-As_3_d3 @atom:N_1* @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:O_3w-N_2w_d1w-As_3_d3 @atom:O_3* @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:O_1w-N_2w_d1w-As_3_d3 @atom:O_1* @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:Fw-N_2w_d1w-As_3_d3 @atom:F* @atom:N_2*_d1* @atom:As_3_d3 @atom:* @dihedral:B_3-N_2w_d1w-As_3_d4 @atom:B_3 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Cl-N_2w_d1w-As_3_d4 @atom:Cl @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Br-N_2w_d1w-As_3_d4 @atom:Br @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:I-N_2w_d1w-As_3_d4 @atom:I @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Al_3_d1-N_2w_d1w-As_3_d4 @atom:Al_3_d1 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Al_3_d2-N_2w_d1w-As_3_d4 @atom:Al_3_d2 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Si_3-N_2w_d1w-As_3_d4 @atom:Si_3 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:P_3_d2-N_2w_d1w-As_3_d4 @atom:P_3_d2 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:P_3_d3-N_2w_d1w-As_3_d4 @atom:P_3_d3 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:P_3_d4-N_2w_d1w-As_3_d4 @atom:P_3_d4 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:S_3-N_2w_d1w-As_3_d4 @atom:S_3 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Ga_3-N_2w_d1w-As_3_d4 @atom:Ga_3 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-As_3_d4 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-As_3_d4 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-As_3_d4 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:As_3_d1-N_2w_d1w-As_3_d4 @atom:As_3_d1 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:As_3_d2-N_2w_d1w-As_3_d4 @atom:As_3_d2 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:As_3_d3-N_2w_d1w-As_3_d4 @atom:As_3_d3 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:As_3_d4-N_2w_d1w-As_3_d4 @atom:As_3_d4 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Se_3_d1-N_2w_d1w-As_3_d4 @atom:Se_3_d1 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Se_3_d2-N_2w_d1w-As_3_d4 @atom:Se_3_d2 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Se_3_d3-N_2w_d1w-As_3_d4 @atom:Se_3_d3 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Se_3_d5-N_2w_d1w-As_3_d4 @atom:Se_3_d5 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:In_3_d1-N_2w_d1w-As_3_d4 @atom:In_3_d1 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:In_3_d2-N_2w_d1w-As_3_d4 @atom:In_3_d2 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-As_3_d4 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-As_3_d4 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-As_3_d4 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-As_3_d4 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-As_3_d4 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Te_3_d1-N_2w_d1w-As_3_d4 @atom:Te_3_d1 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Te_3_d2-N_2w_d1w-As_3_d4 @atom:Te_3_d2 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Te_3_d3-N_2w_d1w-As_3_d4 @atom:Te_3_d3 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Te_3_d5-N_2w_d1w-As_3_d4 @atom:Te_3_d5 @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Na-N_2w_d1w-As_3_d4 @atom:Na @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Ca-N_2w_d1w-As_3_d4 @atom:Ca @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Fe-N_2w_d1w-As_3_d4 @atom:Fe @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Zn-N_2w_d1w-As_3_d4 @atom:Zn @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Hw-N_2w_d1w-As_3_d4 @atom:H* @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:C_3w-N_2w_d1w-As_3_d4 @atom:C_3* @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:C_1w-N_2w_d1w-As_3_d4 @atom:C_1* @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:N_3w-N_2w_d1w-As_3_d4 @atom:N_3* @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:N_1w-N_2w_d1w-As_3_d4 @atom:N_1* @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:O_3w-N_2w_d1w-As_3_d4 @atom:O_3* @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:O_1w-N_2w_d1w-As_3_d4 @atom:O_1* @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:Fw-N_2w_d1w-As_3_d4 @atom:F* @atom:N_2*_d1* @atom:As_3_d4 @atom:* @dihedral:B_3-N_2w_d1w-Se_3_d1 @atom:B_3 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Cl-N_2w_d1w-Se_3_d1 @atom:Cl @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Br-N_2w_d1w-Se_3_d1 @atom:Br @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:I-N_2w_d1w-Se_3_d1 @atom:I @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Se_3_d1 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Se_3_d1 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Si_3-N_2w_d1w-Se_3_d1 @atom:Si_3 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:P_3_d2-N_2w_d1w-Se_3_d1 @atom:P_3_d2 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:P_3_d3-N_2w_d1w-Se_3_d1 @atom:P_3_d3 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:P_3_d4-N_2w_d1w-Se_3_d1 @atom:P_3_d4 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:S_3-N_2w_d1w-Se_3_d1 @atom:S_3 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Ga_3-N_2w_d1w-Se_3_d1 @atom:Ga_3 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Se_3_d1 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Se_3_d1 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Se_3_d1 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:As_3_d1-N_2w_d1w-Se_3_d1 @atom:As_3_d1 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:As_3_d2-N_2w_d1w-Se_3_d1 @atom:As_3_d2 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:As_3_d3-N_2w_d1w-Se_3_d1 @atom:As_3_d3 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:As_3_d4-N_2w_d1w-Se_3_d1 @atom:As_3_d4 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Se_3_d1 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Se_3_d1 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Se_3_d1 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Se_3_d1 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:In_3_d1-N_2w_d1w-Se_3_d1 @atom:In_3_d1 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:In_3_d2-N_2w_d1w-Se_3_d1 @atom:In_3_d2 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Se_3_d1 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Se_3_d1 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Se_3_d1 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Se_3_d1 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Se_3_d1 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Se_3_d1 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Se_3_d1 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Se_3_d1 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Se_3_d1 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Na-N_2w_d1w-Se_3_d1 @atom:Na @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Ca-N_2w_d1w-Se_3_d1 @atom:Ca @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Fe-N_2w_d1w-Se_3_d1 @atom:Fe @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Zn-N_2w_d1w-Se_3_d1 @atom:Zn @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Hw-N_2w_d1w-Se_3_d1 @atom:H* @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:C_3w-N_2w_d1w-Se_3_d1 @atom:C_3* @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:C_1w-N_2w_d1w-Se_3_d1 @atom:C_1* @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:N_3w-N_2w_d1w-Se_3_d1 @atom:N_3* @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:N_1w-N_2w_d1w-Se_3_d1 @atom:N_1* @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:O_3w-N_2w_d1w-Se_3_d1 @atom:O_3* @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:O_1w-N_2w_d1w-Se_3_d1 @atom:O_1* @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:Fw-N_2w_d1w-Se_3_d1 @atom:F* @atom:N_2*_d1* @atom:Se_3_d1 @atom:* @dihedral:B_3-N_2w_d1w-Se_3_d2 @atom:B_3 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Cl-N_2w_d1w-Se_3_d2 @atom:Cl @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Br-N_2w_d1w-Se_3_d2 @atom:Br @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:I-N_2w_d1w-Se_3_d2 @atom:I @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Se_3_d2 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Se_3_d2 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Si_3-N_2w_d1w-Se_3_d2 @atom:Si_3 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d1w-Se_3_d2 @atom:P_3_d2 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d1w-Se_3_d2 @atom:P_3_d3 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d1w-Se_3_d2 @atom:P_3_d4 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:S_3-N_2w_d1w-Se_3_d2 @atom:S_3 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Ga_3-N_2w_d1w-Se_3_d2 @atom:Ga_3 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Se_3_d2 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Se_3_d2 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Se_3_d2 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d1w-Se_3_d2 @atom:As_3_d1 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d1w-Se_3_d2 @atom:As_3_d2 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d1w-Se_3_d2 @atom:As_3_d3 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d1w-Se_3_d2 @atom:As_3_d4 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Se_3_d2 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Se_3_d2 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Se_3_d2 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Se_3_d2 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d1w-Se_3_d2 @atom:In_3_d1 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d1w-Se_3_d2 @atom:In_3_d2 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Se_3_d2 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Se_3_d2 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Se_3_d2 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Se_3_d2 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Se_3_d2 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Se_3_d2 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Se_3_d2 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Se_3_d2 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Se_3_d2 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Na-N_2w_d1w-Se_3_d2 @atom:Na @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Ca-N_2w_d1w-Se_3_d2 @atom:Ca @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Fe-N_2w_d1w-Se_3_d2 @atom:Fe @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Zn-N_2w_d1w-Se_3_d2 @atom:Zn @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Hw-N_2w_d1w-Se_3_d2 @atom:H* @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:C_3w-N_2w_d1w-Se_3_d2 @atom:C_3* @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:C_1w-N_2w_d1w-Se_3_d2 @atom:C_1* @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:N_3w-N_2w_d1w-Se_3_d2 @atom:N_3* @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:N_1w-N_2w_d1w-Se_3_d2 @atom:N_1* @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:O_3w-N_2w_d1w-Se_3_d2 @atom:O_3* @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:O_1w-N_2w_d1w-Se_3_d2 @atom:O_1* @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:Fw-N_2w_d1w-Se_3_d2 @atom:F* @atom:N_2*_d1* @atom:Se_3_d2 @atom:* @dihedral:B_3-N_2w_d1w-Se_3_d3 @atom:B_3 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Cl-N_2w_d1w-Se_3_d3 @atom:Cl @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Br-N_2w_d1w-Se_3_d3 @atom:Br @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:I-N_2w_d1w-Se_3_d3 @atom:I @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Se_3_d3 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Se_3_d3 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Si_3-N_2w_d1w-Se_3_d3 @atom:Si_3 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:P_3_d2-N_2w_d1w-Se_3_d3 @atom:P_3_d2 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:P_3_d3-N_2w_d1w-Se_3_d3 @atom:P_3_d3 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:P_3_d4-N_2w_d1w-Se_3_d3 @atom:P_3_d4 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:S_3-N_2w_d1w-Se_3_d3 @atom:S_3 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Ga_3-N_2w_d1w-Se_3_d3 @atom:Ga_3 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Se_3_d3 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Se_3_d3 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Se_3_d3 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:As_3_d1-N_2w_d1w-Se_3_d3 @atom:As_3_d1 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:As_3_d2-N_2w_d1w-Se_3_d3 @atom:As_3_d2 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:As_3_d3-N_2w_d1w-Se_3_d3 @atom:As_3_d3 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:As_3_d4-N_2w_d1w-Se_3_d3 @atom:As_3_d4 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Se_3_d3 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Se_3_d3 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Se_3_d3 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Se_3_d3 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:In_3_d1-N_2w_d1w-Se_3_d3 @atom:In_3_d1 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:In_3_d2-N_2w_d1w-Se_3_d3 @atom:In_3_d2 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Se_3_d3 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Se_3_d3 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Se_3_d3 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Se_3_d3 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Se_3_d3 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Se_3_d3 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Se_3_d3 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Se_3_d3 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Se_3_d3 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Na-N_2w_d1w-Se_3_d3 @atom:Na @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Ca-N_2w_d1w-Se_3_d3 @atom:Ca @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Fe-N_2w_d1w-Se_3_d3 @atom:Fe @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Zn-N_2w_d1w-Se_3_d3 @atom:Zn @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Hw-N_2w_d1w-Se_3_d3 @atom:H* @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:C_3w-N_2w_d1w-Se_3_d3 @atom:C_3* @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:C_1w-N_2w_d1w-Se_3_d3 @atom:C_1* @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:N_3w-N_2w_d1w-Se_3_d3 @atom:N_3* @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:N_1w-N_2w_d1w-Se_3_d3 @atom:N_1* @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:O_3w-N_2w_d1w-Se_3_d3 @atom:O_3* @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:O_1w-N_2w_d1w-Se_3_d3 @atom:O_1* @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:Fw-N_2w_d1w-Se_3_d3 @atom:F* @atom:N_2*_d1* @atom:Se_3_d3 @atom:* @dihedral:B_3-N_2w_d1w-Se_3_d5 @atom:B_3 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Cl-N_2w_d1w-Se_3_d5 @atom:Cl @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Br-N_2w_d1w-Se_3_d5 @atom:Br @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:I-N_2w_d1w-Se_3_d5 @atom:I @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Se_3_d5 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Se_3_d5 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Si_3-N_2w_d1w-Se_3_d5 @atom:Si_3 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:P_3_d2-N_2w_d1w-Se_3_d5 @atom:P_3_d2 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:P_3_d3-N_2w_d1w-Se_3_d5 @atom:P_3_d3 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:P_3_d4-N_2w_d1w-Se_3_d5 @atom:P_3_d4 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:S_3-N_2w_d1w-Se_3_d5 @atom:S_3 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Ga_3-N_2w_d1w-Se_3_d5 @atom:Ga_3 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Se_3_d5 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Se_3_d5 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Se_3_d5 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:As_3_d1-N_2w_d1w-Se_3_d5 @atom:As_3_d1 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:As_3_d2-N_2w_d1w-Se_3_d5 @atom:As_3_d2 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:As_3_d3-N_2w_d1w-Se_3_d5 @atom:As_3_d3 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:As_3_d4-N_2w_d1w-Se_3_d5 @atom:As_3_d4 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Se_3_d5 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Se_3_d5 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Se_3_d5 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Se_3_d5 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:In_3_d1-N_2w_d1w-Se_3_d5 @atom:In_3_d1 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:In_3_d2-N_2w_d1w-Se_3_d5 @atom:In_3_d2 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Se_3_d5 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Se_3_d5 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Se_3_d5 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Se_3_d5 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Se_3_d5 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Se_3_d5 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Se_3_d5 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Se_3_d5 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Se_3_d5 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Na-N_2w_d1w-Se_3_d5 @atom:Na @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Ca-N_2w_d1w-Se_3_d5 @atom:Ca @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Fe-N_2w_d1w-Se_3_d5 @atom:Fe @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Zn-N_2w_d1w-Se_3_d5 @atom:Zn @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Hw-N_2w_d1w-Se_3_d5 @atom:H* @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:C_3w-N_2w_d1w-Se_3_d5 @atom:C_3* @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:C_1w-N_2w_d1w-Se_3_d5 @atom:C_1* @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:N_3w-N_2w_d1w-Se_3_d5 @atom:N_3* @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:N_1w-N_2w_d1w-Se_3_d5 @atom:N_1* @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:O_3w-N_2w_d1w-Se_3_d5 @atom:O_3* @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:O_1w-N_2w_d1w-Se_3_d5 @atom:O_1* @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:Fw-N_2w_d1w-Se_3_d5 @atom:F* @atom:N_2*_d1* @atom:Se_3_d5 @atom:* @dihedral:B_3-N_2w_d1w-In_3_d1 @atom:B_3 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Cl-N_2w_d1w-In_3_d1 @atom:Cl @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Br-N_2w_d1w-In_3_d1 @atom:Br @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:I-N_2w_d1w-In_3_d1 @atom:I @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Al_3_d1-N_2w_d1w-In_3_d1 @atom:Al_3_d1 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Al_3_d2-N_2w_d1w-In_3_d1 @atom:Al_3_d2 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Si_3-N_2w_d1w-In_3_d1 @atom:Si_3 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:P_3_d2-N_2w_d1w-In_3_d1 @atom:P_3_d2 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:P_3_d3-N_2w_d1w-In_3_d1 @atom:P_3_d3 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:P_3_d4-N_2w_d1w-In_3_d1 @atom:P_3_d4 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:S_3-N_2w_d1w-In_3_d1 @atom:S_3 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Ga_3-N_2w_d1w-In_3_d1 @atom:Ga_3 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-In_3_d1 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-In_3_d1 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-In_3_d1 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:As_3_d1-N_2w_d1w-In_3_d1 @atom:As_3_d1 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:As_3_d2-N_2w_d1w-In_3_d1 @atom:As_3_d2 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:As_3_d3-N_2w_d1w-In_3_d1 @atom:As_3_d3 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:As_3_d4-N_2w_d1w-In_3_d1 @atom:As_3_d4 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Se_3_d1-N_2w_d1w-In_3_d1 @atom:Se_3_d1 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Se_3_d2-N_2w_d1w-In_3_d1 @atom:Se_3_d2 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Se_3_d3-N_2w_d1w-In_3_d1 @atom:Se_3_d3 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Se_3_d5-N_2w_d1w-In_3_d1 @atom:Se_3_d5 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:In_3_d1-N_2w_d1w-In_3_d1 @atom:In_3_d1 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:In_3_d2-N_2w_d1w-In_3_d1 @atom:In_3_d2 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-In_3_d1 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-In_3_d1 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-In_3_d1 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-In_3_d1 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-In_3_d1 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Te_3_d1-N_2w_d1w-In_3_d1 @atom:Te_3_d1 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Te_3_d2-N_2w_d1w-In_3_d1 @atom:Te_3_d2 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Te_3_d3-N_2w_d1w-In_3_d1 @atom:Te_3_d3 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Te_3_d5-N_2w_d1w-In_3_d1 @atom:Te_3_d5 @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Na-N_2w_d1w-In_3_d1 @atom:Na @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Ca-N_2w_d1w-In_3_d1 @atom:Ca @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Fe-N_2w_d1w-In_3_d1 @atom:Fe @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Zn-N_2w_d1w-In_3_d1 @atom:Zn @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Hw-N_2w_d1w-In_3_d1 @atom:H* @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:C_3w-N_2w_d1w-In_3_d1 @atom:C_3* @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:C_1w-N_2w_d1w-In_3_d1 @atom:C_1* @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:N_3w-N_2w_d1w-In_3_d1 @atom:N_3* @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:N_1w-N_2w_d1w-In_3_d1 @atom:N_1* @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:O_3w-N_2w_d1w-In_3_d1 @atom:O_3* @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:O_1w-N_2w_d1w-In_3_d1 @atom:O_1* @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:Fw-N_2w_d1w-In_3_d1 @atom:F* @atom:N_2*_d1* @atom:In_3_d1 @atom:* @dihedral:B_3-N_2w_d1w-In_3_d2 @atom:B_3 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Cl-N_2w_d1w-In_3_d2 @atom:Cl @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Br-N_2w_d1w-In_3_d2 @atom:Br @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:I-N_2w_d1w-In_3_d2 @atom:I @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d1w-In_3_d2 @atom:Al_3_d1 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d1w-In_3_d2 @atom:Al_3_d2 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Si_3-N_2w_d1w-In_3_d2 @atom:Si_3 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d1w-In_3_d2 @atom:P_3_d2 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d1w-In_3_d2 @atom:P_3_d3 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d1w-In_3_d2 @atom:P_3_d4 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:S_3-N_2w_d1w-In_3_d2 @atom:S_3 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Ga_3-N_2w_d1w-In_3_d2 @atom:Ga_3 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-In_3_d2 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-In_3_d2 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-In_3_d2 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d1w-In_3_d2 @atom:As_3_d1 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d1w-In_3_d2 @atom:As_3_d2 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d1w-In_3_d2 @atom:As_3_d3 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d1w-In_3_d2 @atom:As_3_d4 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d1w-In_3_d2 @atom:Se_3_d1 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d1w-In_3_d2 @atom:Se_3_d2 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d1w-In_3_d2 @atom:Se_3_d3 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d1w-In_3_d2 @atom:Se_3_d5 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d1w-In_3_d2 @atom:In_3_d1 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d1w-In_3_d2 @atom:In_3_d2 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-In_3_d2 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-In_3_d2 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-In_3_d2 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-In_3_d2 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-In_3_d2 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d1w-In_3_d2 @atom:Te_3_d1 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d1w-In_3_d2 @atom:Te_3_d2 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d1w-In_3_d2 @atom:Te_3_d3 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d1w-In_3_d2 @atom:Te_3_d5 @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Na-N_2w_d1w-In_3_d2 @atom:Na @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Ca-N_2w_d1w-In_3_d2 @atom:Ca @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Fe-N_2w_d1w-In_3_d2 @atom:Fe @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Zn-N_2w_d1w-In_3_d2 @atom:Zn @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Hw-N_2w_d1w-In_3_d2 @atom:H* @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:C_3w-N_2w_d1w-In_3_d2 @atom:C_3* @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:C_1w-N_2w_d1w-In_3_d2 @atom:C_1* @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:N_3w-N_2w_d1w-In_3_d2 @atom:N_3* @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:N_1w-N_2w_d1w-In_3_d2 @atom:N_1* @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:O_3w-N_2w_d1w-In_3_d2 @atom:O_3* @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:O_1w-N_2w_d1w-In_3_d2 @atom:O_1* @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:Fw-N_2w_d1w-In_3_d2 @atom:F* @atom:N_2*_d1* @atom:In_3_d2 @atom:* @dihedral:B_3-N_2w_d1w-Sn_3_d2 @atom:B_3 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Cl-N_2w_d1w-Sn_3_d2 @atom:Cl @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Br-N_2w_d1w-Sn_3_d2 @atom:Br @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:I-N_2w_d1w-Sn_3_d2 @atom:I @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Sn_3_d2 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Sn_3_d2 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Si_3-N_2w_d1w-Sn_3_d2 @atom:Si_3 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d1w-Sn_3_d2 @atom:P_3_d2 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d1w-Sn_3_d2 @atom:P_3_d3 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d1w-Sn_3_d2 @atom:P_3_d4 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:S_3-N_2w_d1w-Sn_3_d2 @atom:S_3 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Ga_3-N_2w_d1w-Sn_3_d2 @atom:Ga_3 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Sn_3_d2 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Sn_3_d2 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Sn_3_d2 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d1w-Sn_3_d2 @atom:As_3_d1 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d1w-Sn_3_d2 @atom:As_3_d2 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d1w-Sn_3_d2 @atom:As_3_d3 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d1w-Sn_3_d2 @atom:As_3_d4 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Sn_3_d2 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Sn_3_d2 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Sn_3_d2 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Sn_3_d2 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d1w-Sn_3_d2 @atom:In_3_d1 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d1w-Sn_3_d2 @atom:In_3_d2 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Sn_3_d2 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Sn_3_d2 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Sn_3_d2 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Sn_3_d2 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Sn_3_d2 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Sn_3_d2 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Sn_3_d2 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Sn_3_d2 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Sn_3_d2 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Na-N_2w_d1w-Sn_3_d2 @atom:Na @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Ca-N_2w_d1w-Sn_3_d2 @atom:Ca @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Fe-N_2w_d1w-Sn_3_d2 @atom:Fe @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Zn-N_2w_d1w-Sn_3_d2 @atom:Zn @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Hw-N_2w_d1w-Sn_3_d2 @atom:H* @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:C_3w-N_2w_d1w-Sn_3_d2 @atom:C_3* @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:C_1w-N_2w_d1w-Sn_3_d2 @atom:C_1* @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:N_3w-N_2w_d1w-Sn_3_d2 @atom:N_3* @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:N_1w-N_2w_d1w-Sn_3_d2 @atom:N_1* @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:O_3w-N_2w_d1w-Sn_3_d2 @atom:O_3* @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:O_1w-N_2w_d1w-Sn_3_d2 @atom:O_1* @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:Fw-N_2w_d1w-Sn_3_d2 @atom:F* @atom:N_2*_d1* @atom:Sn_3_d2 @atom:* @dihedral:B_3-N_2w_d1w-Sn_3_d3 @atom:B_3 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Cl-N_2w_d1w-Sn_3_d3 @atom:Cl @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Br-N_2w_d1w-Sn_3_d3 @atom:Br @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:I-N_2w_d1w-Sn_3_d3 @atom:I @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Sn_3_d3 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Sn_3_d3 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Si_3-N_2w_d1w-Sn_3_d3 @atom:Si_3 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d2-N_2w_d1w-Sn_3_d3 @atom:P_3_d2 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d3-N_2w_d1w-Sn_3_d3 @atom:P_3_d3 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d4-N_2w_d1w-Sn_3_d3 @atom:P_3_d4 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:S_3-N_2w_d1w-Sn_3_d3 @atom:S_3 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Ga_3-N_2w_d1w-Sn_3_d3 @atom:Ga_3 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Sn_3_d3 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Sn_3_d3 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Sn_3_d3 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d1-N_2w_d1w-Sn_3_d3 @atom:As_3_d1 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d2-N_2w_d1w-Sn_3_d3 @atom:As_3_d2 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d3-N_2w_d1w-Sn_3_d3 @atom:As_3_d3 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d4-N_2w_d1w-Sn_3_d3 @atom:As_3_d4 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Sn_3_d3 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Sn_3_d3 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Sn_3_d3 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Sn_3_d3 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d1-N_2w_d1w-Sn_3_d3 @atom:In_3_d1 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d2-N_2w_d1w-Sn_3_d3 @atom:In_3_d2 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Sn_3_d3 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Sn_3_d3 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Sn_3_d3 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Sn_3_d3 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Sn_3_d3 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Sn_3_d3 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Sn_3_d3 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Sn_3_d3 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Sn_3_d3 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Na-N_2w_d1w-Sn_3_d3 @atom:Na @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Ca-N_2w_d1w-Sn_3_d3 @atom:Ca @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Fe-N_2w_d1w-Sn_3_d3 @atom:Fe @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Zn-N_2w_d1w-Sn_3_d3 @atom:Zn @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Hw-N_2w_d1w-Sn_3_d3 @atom:H* @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:C_3w-N_2w_d1w-Sn_3_d3 @atom:C_3* @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:C_1w-N_2w_d1w-Sn_3_d3 @atom:C_1* @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:N_3w-N_2w_d1w-Sn_3_d3 @atom:N_3* @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:N_1w-N_2w_d1w-Sn_3_d3 @atom:N_1* @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:O_3w-N_2w_d1w-Sn_3_d3 @atom:O_3* @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:O_1w-N_2w_d1w-Sn_3_d3 @atom:O_1* @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:Fw-N_2w_d1w-Sn_3_d3 @atom:F* @atom:N_2*_d1* @atom:Sn_3_d3 @atom:* @dihedral:B_3-N_2w_d1w-Sb_3_d2 @atom:B_3 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Cl-N_2w_d1w-Sb_3_d2 @atom:Cl @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Br-N_2w_d1w-Sb_3_d2 @atom:Br @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:I-N_2w_d1w-Sb_3_d2 @atom:I @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Sb_3_d2 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Sb_3_d2 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Si_3-N_2w_d1w-Sb_3_d2 @atom:Si_3 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d1w-Sb_3_d2 @atom:P_3_d2 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d1w-Sb_3_d2 @atom:P_3_d3 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d1w-Sb_3_d2 @atom:P_3_d4 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:S_3-N_2w_d1w-Sb_3_d2 @atom:S_3 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Ga_3-N_2w_d1w-Sb_3_d2 @atom:Ga_3 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Sb_3_d2 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Sb_3_d2 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Sb_3_d2 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d1w-Sb_3_d2 @atom:As_3_d1 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d1w-Sb_3_d2 @atom:As_3_d2 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d1w-Sb_3_d2 @atom:As_3_d3 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d1w-Sb_3_d2 @atom:As_3_d4 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Sb_3_d2 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Sb_3_d2 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Sb_3_d2 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Sb_3_d2 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d1w-Sb_3_d2 @atom:In_3_d1 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d1w-Sb_3_d2 @atom:In_3_d2 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Sb_3_d2 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Sb_3_d2 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Sb_3_d2 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Sb_3_d2 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Sb_3_d2 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Sb_3_d2 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Sb_3_d2 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Sb_3_d2 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Sb_3_d2 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Na-N_2w_d1w-Sb_3_d2 @atom:Na @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Ca-N_2w_d1w-Sb_3_d2 @atom:Ca @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Fe-N_2w_d1w-Sb_3_d2 @atom:Fe @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Zn-N_2w_d1w-Sb_3_d2 @atom:Zn @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Hw-N_2w_d1w-Sb_3_d2 @atom:H* @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:C_3w-N_2w_d1w-Sb_3_d2 @atom:C_3* @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:C_1w-N_2w_d1w-Sb_3_d2 @atom:C_1* @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:N_3w-N_2w_d1w-Sb_3_d2 @atom:N_3* @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:N_1w-N_2w_d1w-Sb_3_d2 @atom:N_1* @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:O_3w-N_2w_d1w-Sb_3_d2 @atom:O_3* @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:O_1w-N_2w_d1w-Sb_3_d2 @atom:O_1* @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:Fw-N_2w_d1w-Sb_3_d2 @atom:F* @atom:N_2*_d1* @atom:Sb_3_d2 @atom:* @dihedral:B_3-N_2w_d1w-Sb_3_d3 @atom:B_3 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Cl-N_2w_d1w-Sb_3_d3 @atom:Cl @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Br-N_2w_d1w-Sb_3_d3 @atom:Br @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:I-N_2w_d1w-Sb_3_d3 @atom:I @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Sb_3_d3 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Sb_3_d3 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Si_3-N_2w_d1w-Sb_3_d3 @atom:Si_3 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d2-N_2w_d1w-Sb_3_d3 @atom:P_3_d2 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d3-N_2w_d1w-Sb_3_d3 @atom:P_3_d3 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d4-N_2w_d1w-Sb_3_d3 @atom:P_3_d4 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:S_3-N_2w_d1w-Sb_3_d3 @atom:S_3 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Ga_3-N_2w_d1w-Sb_3_d3 @atom:Ga_3 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Sb_3_d3 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Sb_3_d3 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Sb_3_d3 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d1-N_2w_d1w-Sb_3_d3 @atom:As_3_d1 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d2-N_2w_d1w-Sb_3_d3 @atom:As_3_d2 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d3-N_2w_d1w-Sb_3_d3 @atom:As_3_d3 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d4-N_2w_d1w-Sb_3_d3 @atom:As_3_d4 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Sb_3_d3 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Sb_3_d3 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Sb_3_d3 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Sb_3_d3 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d1-N_2w_d1w-Sb_3_d3 @atom:In_3_d1 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d2-N_2w_d1w-Sb_3_d3 @atom:In_3_d2 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Sb_3_d3 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Sb_3_d3 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Sb_3_d3 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Sb_3_d3 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Sb_3_d3 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Sb_3_d3 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Sb_3_d3 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Sb_3_d3 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Sb_3_d3 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Na-N_2w_d1w-Sb_3_d3 @atom:Na @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Ca-N_2w_d1w-Sb_3_d3 @atom:Ca @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Fe-N_2w_d1w-Sb_3_d3 @atom:Fe @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Zn-N_2w_d1w-Sb_3_d3 @atom:Zn @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Hw-N_2w_d1w-Sb_3_d3 @atom:H* @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:C_3w-N_2w_d1w-Sb_3_d3 @atom:C_3* @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:C_1w-N_2w_d1w-Sb_3_d3 @atom:C_1* @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:N_3w-N_2w_d1w-Sb_3_d3 @atom:N_3* @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:N_1w-N_2w_d1w-Sb_3_d3 @atom:N_1* @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:O_3w-N_2w_d1w-Sb_3_d3 @atom:O_3* @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:O_1w-N_2w_d1w-Sb_3_d3 @atom:O_1* @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:Fw-N_2w_d1w-Sb_3_d3 @atom:F* @atom:N_2*_d1* @atom:Sb_3_d3 @atom:* @dihedral:B_3-N_2w_d1w-Sb_3_d4 @atom:B_3 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Cl-N_2w_d1w-Sb_3_d4 @atom:Cl @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Br-N_2w_d1w-Sb_3_d4 @atom:Br @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:I-N_2w_d1w-Sb_3_d4 @atom:I @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Sb_3_d4 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Sb_3_d4 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Si_3-N_2w_d1w-Sb_3_d4 @atom:Si_3 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d2-N_2w_d1w-Sb_3_d4 @atom:P_3_d2 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d3-N_2w_d1w-Sb_3_d4 @atom:P_3_d3 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d4-N_2w_d1w-Sb_3_d4 @atom:P_3_d4 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:S_3-N_2w_d1w-Sb_3_d4 @atom:S_3 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Ga_3-N_2w_d1w-Sb_3_d4 @atom:Ga_3 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Sb_3_d4 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Sb_3_d4 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Sb_3_d4 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d1-N_2w_d1w-Sb_3_d4 @atom:As_3_d1 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d2-N_2w_d1w-Sb_3_d4 @atom:As_3_d2 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d3-N_2w_d1w-Sb_3_d4 @atom:As_3_d3 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d4-N_2w_d1w-Sb_3_d4 @atom:As_3_d4 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Sb_3_d4 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Sb_3_d4 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Sb_3_d4 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Sb_3_d4 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d1-N_2w_d1w-Sb_3_d4 @atom:In_3_d1 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d2-N_2w_d1w-Sb_3_d4 @atom:In_3_d2 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Sb_3_d4 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Sb_3_d4 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Sb_3_d4 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Sb_3_d4 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Sb_3_d4 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Sb_3_d4 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Sb_3_d4 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Sb_3_d4 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Sb_3_d4 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Na-N_2w_d1w-Sb_3_d4 @atom:Na @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Ca-N_2w_d1w-Sb_3_d4 @atom:Ca @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Fe-N_2w_d1w-Sb_3_d4 @atom:Fe @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Zn-N_2w_d1w-Sb_3_d4 @atom:Zn @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Hw-N_2w_d1w-Sb_3_d4 @atom:H* @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:C_3w-N_2w_d1w-Sb_3_d4 @atom:C_3* @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:C_1w-N_2w_d1w-Sb_3_d4 @atom:C_1* @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:N_3w-N_2w_d1w-Sb_3_d4 @atom:N_3* @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:N_1w-N_2w_d1w-Sb_3_d4 @atom:N_1* @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:O_3w-N_2w_d1w-Sb_3_d4 @atom:O_3* @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:O_1w-N_2w_d1w-Sb_3_d4 @atom:O_1* @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:Fw-N_2w_d1w-Sb_3_d4 @atom:F* @atom:N_2*_d1* @atom:Sb_3_d4 @atom:* @dihedral:B_3-N_2w_d1w-Te_3_d1 @atom:B_3 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Cl-N_2w_d1w-Te_3_d1 @atom:Cl @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Br-N_2w_d1w-Te_3_d1 @atom:Br @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:I-N_2w_d1w-Te_3_d1 @atom:I @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Te_3_d1 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Te_3_d1 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Si_3-N_2w_d1w-Te_3_d1 @atom:Si_3 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:P_3_d2-N_2w_d1w-Te_3_d1 @atom:P_3_d2 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:P_3_d3-N_2w_d1w-Te_3_d1 @atom:P_3_d3 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:P_3_d4-N_2w_d1w-Te_3_d1 @atom:P_3_d4 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:S_3-N_2w_d1w-Te_3_d1 @atom:S_3 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Ga_3-N_2w_d1w-Te_3_d1 @atom:Ga_3 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Te_3_d1 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Te_3_d1 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Te_3_d1 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:As_3_d1-N_2w_d1w-Te_3_d1 @atom:As_3_d1 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:As_3_d2-N_2w_d1w-Te_3_d1 @atom:As_3_d2 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:As_3_d3-N_2w_d1w-Te_3_d1 @atom:As_3_d3 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:As_3_d4-N_2w_d1w-Te_3_d1 @atom:As_3_d4 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Te_3_d1 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Te_3_d1 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Te_3_d1 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Te_3_d1 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:In_3_d1-N_2w_d1w-Te_3_d1 @atom:In_3_d1 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:In_3_d2-N_2w_d1w-Te_3_d1 @atom:In_3_d2 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Te_3_d1 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Te_3_d1 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Te_3_d1 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Te_3_d1 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Te_3_d1 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Te_3_d1 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Te_3_d1 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Te_3_d1 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Te_3_d1 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Na-N_2w_d1w-Te_3_d1 @atom:Na @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Ca-N_2w_d1w-Te_3_d1 @atom:Ca @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Fe-N_2w_d1w-Te_3_d1 @atom:Fe @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Zn-N_2w_d1w-Te_3_d1 @atom:Zn @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Hw-N_2w_d1w-Te_3_d1 @atom:H* @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:C_3w-N_2w_d1w-Te_3_d1 @atom:C_3* @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:C_1w-N_2w_d1w-Te_3_d1 @atom:C_1* @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:N_3w-N_2w_d1w-Te_3_d1 @atom:N_3* @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:N_1w-N_2w_d1w-Te_3_d1 @atom:N_1* @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:O_3w-N_2w_d1w-Te_3_d1 @atom:O_3* @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:O_1w-N_2w_d1w-Te_3_d1 @atom:O_1* @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:Fw-N_2w_d1w-Te_3_d1 @atom:F* @atom:N_2*_d1* @atom:Te_3_d1 @atom:* @dihedral:B_3-N_2w_d1w-Te_3_d2 @atom:B_3 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Cl-N_2w_d1w-Te_3_d2 @atom:Cl @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Br-N_2w_d1w-Te_3_d2 @atom:Br @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:I-N_2w_d1w-Te_3_d2 @atom:I @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Te_3_d2 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Te_3_d2 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Si_3-N_2w_d1w-Te_3_d2 @atom:Si_3 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d1w-Te_3_d2 @atom:P_3_d2 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d1w-Te_3_d2 @atom:P_3_d3 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d1w-Te_3_d2 @atom:P_3_d4 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:S_3-N_2w_d1w-Te_3_d2 @atom:S_3 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Ga_3-N_2w_d1w-Te_3_d2 @atom:Ga_3 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Te_3_d2 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Te_3_d2 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Te_3_d2 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d1w-Te_3_d2 @atom:As_3_d1 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d1w-Te_3_d2 @atom:As_3_d2 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d1w-Te_3_d2 @atom:As_3_d3 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d1w-Te_3_d2 @atom:As_3_d4 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Te_3_d2 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Te_3_d2 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Te_3_d2 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Te_3_d2 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d1w-Te_3_d2 @atom:In_3_d1 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d1w-Te_3_d2 @atom:In_3_d2 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Te_3_d2 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Te_3_d2 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Te_3_d2 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Te_3_d2 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Te_3_d2 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Te_3_d2 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Te_3_d2 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Te_3_d2 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Te_3_d2 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Na-N_2w_d1w-Te_3_d2 @atom:Na @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Ca-N_2w_d1w-Te_3_d2 @atom:Ca @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Fe-N_2w_d1w-Te_3_d2 @atom:Fe @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Zn-N_2w_d1w-Te_3_d2 @atom:Zn @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Hw-N_2w_d1w-Te_3_d2 @atom:H* @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:C_3w-N_2w_d1w-Te_3_d2 @atom:C_3* @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:C_1w-N_2w_d1w-Te_3_d2 @atom:C_1* @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:N_3w-N_2w_d1w-Te_3_d2 @atom:N_3* @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:N_1w-N_2w_d1w-Te_3_d2 @atom:N_1* @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:O_3w-N_2w_d1w-Te_3_d2 @atom:O_3* @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:O_1w-N_2w_d1w-Te_3_d2 @atom:O_1* @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:Fw-N_2w_d1w-Te_3_d2 @atom:F* @atom:N_2*_d1* @atom:Te_3_d2 @atom:* @dihedral:B_3-N_2w_d1w-Te_3_d3 @atom:B_3 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Cl-N_2w_d1w-Te_3_d3 @atom:Cl @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Br-N_2w_d1w-Te_3_d3 @atom:Br @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:I-N_2w_d1w-Te_3_d3 @atom:I @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Te_3_d3 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Te_3_d3 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Si_3-N_2w_d1w-Te_3_d3 @atom:Si_3 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:P_3_d2-N_2w_d1w-Te_3_d3 @atom:P_3_d2 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:P_3_d3-N_2w_d1w-Te_3_d3 @atom:P_3_d3 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:P_3_d4-N_2w_d1w-Te_3_d3 @atom:P_3_d4 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:S_3-N_2w_d1w-Te_3_d3 @atom:S_3 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Ga_3-N_2w_d1w-Te_3_d3 @atom:Ga_3 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Te_3_d3 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Te_3_d3 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Te_3_d3 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:As_3_d1-N_2w_d1w-Te_3_d3 @atom:As_3_d1 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:As_3_d2-N_2w_d1w-Te_3_d3 @atom:As_3_d2 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:As_3_d3-N_2w_d1w-Te_3_d3 @atom:As_3_d3 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:As_3_d4-N_2w_d1w-Te_3_d3 @atom:As_3_d4 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Te_3_d3 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Te_3_d3 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Te_3_d3 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Te_3_d3 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:In_3_d1-N_2w_d1w-Te_3_d3 @atom:In_3_d1 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:In_3_d2-N_2w_d1w-Te_3_d3 @atom:In_3_d2 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Te_3_d3 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Te_3_d3 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Te_3_d3 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Te_3_d3 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Te_3_d3 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Te_3_d3 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Te_3_d3 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Te_3_d3 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Te_3_d3 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Na-N_2w_d1w-Te_3_d3 @atom:Na @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Ca-N_2w_d1w-Te_3_d3 @atom:Ca @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Fe-N_2w_d1w-Te_3_d3 @atom:Fe @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Zn-N_2w_d1w-Te_3_d3 @atom:Zn @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Hw-N_2w_d1w-Te_3_d3 @atom:H* @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:C_3w-N_2w_d1w-Te_3_d3 @atom:C_3* @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:C_1w-N_2w_d1w-Te_3_d3 @atom:C_1* @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:N_3w-N_2w_d1w-Te_3_d3 @atom:N_3* @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:N_1w-N_2w_d1w-Te_3_d3 @atom:N_1* @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:O_3w-N_2w_d1w-Te_3_d3 @atom:O_3* @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:O_1w-N_2w_d1w-Te_3_d3 @atom:O_1* @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:Fw-N_2w_d1w-Te_3_d3 @atom:F* @atom:N_2*_d1* @atom:Te_3_d3 @atom:* @dihedral:B_3-N_2w_d1w-Te_3_d5 @atom:B_3 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Cl-N_2w_d1w-Te_3_d5 @atom:Cl @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Br-N_2w_d1w-Te_3_d5 @atom:Br @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:I-N_2w_d1w-Te_3_d5 @atom:I @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d1-N_2w_d1w-Te_3_d5 @atom:Al_3_d1 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d2-N_2w_d1w-Te_3_d5 @atom:Al_3_d2 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Si_3-N_2w_d1w-Te_3_d5 @atom:Si_3 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:P_3_d2-N_2w_d1w-Te_3_d5 @atom:P_3_d2 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:P_3_d3-N_2w_d1w-Te_3_d5 @atom:P_3_d3 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:P_3_d4-N_2w_d1w-Te_3_d5 @atom:P_3_d4 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:S_3-N_2w_d1w-Te_3_d5 @atom:S_3 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Ga_3-N_2w_d1w-Te_3_d5 @atom:Ga_3 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d1-N_2w_d1w-Te_3_d5 @atom:Ge_3_d1 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d2-N_2w_d1w-Te_3_d5 @atom:Ge_3_d2 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d3-N_2w_d1w-Te_3_d5 @atom:Ge_3_d3 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:As_3_d1-N_2w_d1w-Te_3_d5 @atom:As_3_d1 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:As_3_d2-N_2w_d1w-Te_3_d5 @atom:As_3_d2 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:As_3_d3-N_2w_d1w-Te_3_d5 @atom:As_3_d3 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:As_3_d4-N_2w_d1w-Te_3_d5 @atom:As_3_d4 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d1-N_2w_d1w-Te_3_d5 @atom:Se_3_d1 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d2-N_2w_d1w-Te_3_d5 @atom:Se_3_d2 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d3-N_2w_d1w-Te_3_d5 @atom:Se_3_d3 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d5-N_2w_d1w-Te_3_d5 @atom:Se_3_d5 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:In_3_d1-N_2w_d1w-Te_3_d5 @atom:In_3_d1 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:In_3_d2-N_2w_d1w-Te_3_d5 @atom:In_3_d2 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d2-N_2w_d1w-Te_3_d5 @atom:Sn_3_d2 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d3-N_2w_d1w-Te_3_d5 @atom:Sn_3_d3 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d2-N_2w_d1w-Te_3_d5 @atom:Sb_3_d2 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d3-N_2w_d1w-Te_3_d5 @atom:Sb_3_d3 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d4-N_2w_d1w-Te_3_d5 @atom:Sb_3_d4 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d1-N_2w_d1w-Te_3_d5 @atom:Te_3_d1 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d2-N_2w_d1w-Te_3_d5 @atom:Te_3_d2 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d3-N_2w_d1w-Te_3_d5 @atom:Te_3_d3 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d5-N_2w_d1w-Te_3_d5 @atom:Te_3_d5 @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Na-N_2w_d1w-Te_3_d5 @atom:Na @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Ca-N_2w_d1w-Te_3_d5 @atom:Ca @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Fe-N_2w_d1w-Te_3_d5 @atom:Fe @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Zn-N_2w_d1w-Te_3_d5 @atom:Zn @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Hw-N_2w_d1w-Te_3_d5 @atom:H* @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:C_3w-N_2w_d1w-Te_3_d5 @atom:C_3* @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:C_1w-N_2w_d1w-Te_3_d5 @atom:C_1* @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:N_3w-N_2w_d1w-Te_3_d5 @atom:N_3* @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:N_1w-N_2w_d1w-Te_3_d5 @atom:N_1* @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:O_3w-N_2w_d1w-Te_3_d5 @atom:O_3* @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:O_1w-N_2w_d1w-Te_3_d5 @atom:O_1* @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:Fw-N_2w_d1w-Te_3_d5 @atom:F* @atom:N_2*_d1* @atom:Te_3_d5 @atom:* @dihedral:B_3-N_2w_d1w-C_3w @atom:B_3 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Cl-N_2w_d1w-C_3w @atom:Cl @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Br-N_2w_d1w-C_3w @atom:Br @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:I-N_2w_d1w-C_3w @atom:I @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Al_3_d1-N_2w_d1w-C_3w @atom:Al_3_d1 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Al_3_d2-N_2w_d1w-C_3w @atom:Al_3_d2 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Si_3-N_2w_d1w-C_3w @atom:Si_3 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:P_3_d2-N_2w_d1w-C_3w @atom:P_3_d2 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:P_3_d3-N_2w_d1w-C_3w @atom:P_3_d3 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:P_3_d4-N_2w_d1w-C_3w @atom:P_3_d4 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:S_3-N_2w_d1w-C_3w @atom:S_3 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Ga_3-N_2w_d1w-C_3w @atom:Ga_3 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Ge_3_d1-N_2w_d1w-C_3w @atom:Ge_3_d1 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Ge_3_d2-N_2w_d1w-C_3w @atom:Ge_3_d2 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Ge_3_d3-N_2w_d1w-C_3w @atom:Ge_3_d3 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:As_3_d1-N_2w_d1w-C_3w @atom:As_3_d1 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:As_3_d2-N_2w_d1w-C_3w @atom:As_3_d2 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:As_3_d3-N_2w_d1w-C_3w @atom:As_3_d3 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:As_3_d4-N_2w_d1w-C_3w @atom:As_3_d4 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Se_3_d1-N_2w_d1w-C_3w @atom:Se_3_d1 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Se_3_d2-N_2w_d1w-C_3w @atom:Se_3_d2 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Se_3_d3-N_2w_d1w-C_3w @atom:Se_3_d3 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Se_3_d5-N_2w_d1w-C_3w @atom:Se_3_d5 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:In_3_d1-N_2w_d1w-C_3w @atom:In_3_d1 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:In_3_d2-N_2w_d1w-C_3w @atom:In_3_d2 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Sn_3_d2-N_2w_d1w-C_3w @atom:Sn_3_d2 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Sn_3_d3-N_2w_d1w-C_3w @atom:Sn_3_d3 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Sb_3_d2-N_2w_d1w-C_3w @atom:Sb_3_d2 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Sb_3_d3-N_2w_d1w-C_3w @atom:Sb_3_d3 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Sb_3_d4-N_2w_d1w-C_3w @atom:Sb_3_d4 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Te_3_d1-N_2w_d1w-C_3w @atom:Te_3_d1 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Te_3_d2-N_2w_d1w-C_3w @atom:Te_3_d2 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Te_3_d3-N_2w_d1w-C_3w @atom:Te_3_d3 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Te_3_d5-N_2w_d1w-C_3w @atom:Te_3_d5 @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Na-N_2w_d1w-C_3w @atom:Na @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Ca-N_2w_d1w-C_3w @atom:Ca @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Fe-N_2w_d1w-C_3w @atom:Fe @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Zn-N_2w_d1w-C_3w @atom:Zn @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Hw-N_2w_d1w-C_3w @atom:H* @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:C_3w-N_2w_d1w-C_3w @atom:C_3* @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:C_1w-N_2w_d1w-C_3w @atom:C_1* @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:N_3w-N_2w_d1w-C_3w @atom:N_3* @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:N_1w-N_2w_d1w-C_3w @atom:N_1* @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:O_3w-N_2w_d1w-C_3w @atom:O_3* @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:O_1w-N_2w_d1w-C_3w @atom:O_1* @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:Fw-N_2w_d1w-C_3w @atom:F* @atom:N_2*_d1* @atom:C_3* @atom:* @dihedral:B_3-N_2w_d1w-N_3w @atom:B_3 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Cl-N_2w_d1w-N_3w @atom:Cl @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Br-N_2w_d1w-N_3w @atom:Br @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:I-N_2w_d1w-N_3w @atom:I @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Al_3_d1-N_2w_d1w-N_3w @atom:Al_3_d1 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Al_3_d2-N_2w_d1w-N_3w @atom:Al_3_d2 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Si_3-N_2w_d1w-N_3w @atom:Si_3 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:P_3_d2-N_2w_d1w-N_3w @atom:P_3_d2 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:P_3_d3-N_2w_d1w-N_3w @atom:P_3_d3 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:P_3_d4-N_2w_d1w-N_3w @atom:P_3_d4 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:S_3-N_2w_d1w-N_3w @atom:S_3 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Ga_3-N_2w_d1w-N_3w @atom:Ga_3 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Ge_3_d1-N_2w_d1w-N_3w @atom:Ge_3_d1 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Ge_3_d2-N_2w_d1w-N_3w @atom:Ge_3_d2 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Ge_3_d3-N_2w_d1w-N_3w @atom:Ge_3_d3 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:As_3_d1-N_2w_d1w-N_3w @atom:As_3_d1 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:As_3_d2-N_2w_d1w-N_3w @atom:As_3_d2 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:As_3_d3-N_2w_d1w-N_3w @atom:As_3_d3 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:As_3_d4-N_2w_d1w-N_3w @atom:As_3_d4 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Se_3_d1-N_2w_d1w-N_3w @atom:Se_3_d1 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Se_3_d2-N_2w_d1w-N_3w @atom:Se_3_d2 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Se_3_d3-N_2w_d1w-N_3w @atom:Se_3_d3 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Se_3_d5-N_2w_d1w-N_3w @atom:Se_3_d5 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:In_3_d1-N_2w_d1w-N_3w @atom:In_3_d1 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:In_3_d2-N_2w_d1w-N_3w @atom:In_3_d2 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Sn_3_d2-N_2w_d1w-N_3w @atom:Sn_3_d2 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Sn_3_d3-N_2w_d1w-N_3w @atom:Sn_3_d3 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Sb_3_d2-N_2w_d1w-N_3w @atom:Sb_3_d2 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Sb_3_d3-N_2w_d1w-N_3w @atom:Sb_3_d3 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Sb_3_d4-N_2w_d1w-N_3w @atom:Sb_3_d4 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Te_3_d1-N_2w_d1w-N_3w @atom:Te_3_d1 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Te_3_d2-N_2w_d1w-N_3w @atom:Te_3_d2 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Te_3_d3-N_2w_d1w-N_3w @atom:Te_3_d3 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Te_3_d5-N_2w_d1w-N_3w @atom:Te_3_d5 @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Na-N_2w_d1w-N_3w @atom:Na @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Ca-N_2w_d1w-N_3w @atom:Ca @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Fe-N_2w_d1w-N_3w @atom:Fe @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Zn-N_2w_d1w-N_3w @atom:Zn @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Hw-N_2w_d1w-N_3w @atom:H* @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:C_3w-N_2w_d1w-N_3w @atom:C_3* @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:C_1w-N_2w_d1w-N_3w @atom:C_1* @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:N_3w-N_2w_d1w-N_3w @atom:N_3* @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:N_1w-N_2w_d1w-N_3w @atom:N_1* @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:O_3w-N_2w_d1w-N_3w @atom:O_3* @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:O_1w-N_2w_d1w-N_3w @atom:O_1* @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:Fw-N_2w_d1w-N_3w @atom:F* @atom:N_2*_d1* @atom:N_3* @atom:* @dihedral:B_3-N_2w_d1w-O_3w @atom:B_3 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Cl-N_2w_d1w-O_3w @atom:Cl @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Br-N_2w_d1w-O_3w @atom:Br @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:I-N_2w_d1w-O_3w @atom:I @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Al_3_d1-N_2w_d1w-O_3w @atom:Al_3_d1 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Al_3_d2-N_2w_d1w-O_3w @atom:Al_3_d2 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Si_3-N_2w_d1w-O_3w @atom:Si_3 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:P_3_d2-N_2w_d1w-O_3w @atom:P_3_d2 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:P_3_d3-N_2w_d1w-O_3w @atom:P_3_d3 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:P_3_d4-N_2w_d1w-O_3w @atom:P_3_d4 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:S_3-N_2w_d1w-O_3w @atom:S_3 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Ga_3-N_2w_d1w-O_3w @atom:Ga_3 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Ge_3_d1-N_2w_d1w-O_3w @atom:Ge_3_d1 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Ge_3_d2-N_2w_d1w-O_3w @atom:Ge_3_d2 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Ge_3_d3-N_2w_d1w-O_3w @atom:Ge_3_d3 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:As_3_d1-N_2w_d1w-O_3w @atom:As_3_d1 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:As_3_d2-N_2w_d1w-O_3w @atom:As_3_d2 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:As_3_d3-N_2w_d1w-O_3w @atom:As_3_d3 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:As_3_d4-N_2w_d1w-O_3w @atom:As_3_d4 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Se_3_d1-N_2w_d1w-O_3w @atom:Se_3_d1 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Se_3_d2-N_2w_d1w-O_3w @atom:Se_3_d2 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Se_3_d3-N_2w_d1w-O_3w @atom:Se_3_d3 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Se_3_d5-N_2w_d1w-O_3w @atom:Se_3_d5 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:In_3_d1-N_2w_d1w-O_3w @atom:In_3_d1 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:In_3_d2-N_2w_d1w-O_3w @atom:In_3_d2 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Sn_3_d2-N_2w_d1w-O_3w @atom:Sn_3_d2 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Sn_3_d3-N_2w_d1w-O_3w @atom:Sn_3_d3 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Sb_3_d2-N_2w_d1w-O_3w @atom:Sb_3_d2 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Sb_3_d3-N_2w_d1w-O_3w @atom:Sb_3_d3 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Sb_3_d4-N_2w_d1w-O_3w @atom:Sb_3_d4 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Te_3_d1-N_2w_d1w-O_3w @atom:Te_3_d1 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Te_3_d2-N_2w_d1w-O_3w @atom:Te_3_d2 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Te_3_d3-N_2w_d1w-O_3w @atom:Te_3_d3 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Te_3_d5-N_2w_d1w-O_3w @atom:Te_3_d5 @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Na-N_2w_d1w-O_3w @atom:Na @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Ca-N_2w_d1w-O_3w @atom:Ca @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Fe-N_2w_d1w-O_3w @atom:Fe @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Zn-N_2w_d1w-O_3w @atom:Zn @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Hw-N_2w_d1w-O_3w @atom:H* @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:C_3w-N_2w_d1w-O_3w @atom:C_3* @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:C_1w-N_2w_d1w-O_3w @atom:C_1* @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:N_3w-N_2w_d1w-O_3w @atom:N_3* @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:N_1w-N_2w_d1w-O_3w @atom:N_1* @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:O_3w-N_2w_d1w-O_3w @atom:O_3* @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:O_1w-N_2w_d1w-O_3w @atom:O_1* @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:Fw-N_2w_d1w-O_3w @atom:F* @atom:N_2*_d1* @atom:O_3* @atom:* @dihedral:B_3-N_2w_d2w-B_3 @atom:B_3 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Cl-N_2w_d2w-B_3 @atom:Cl @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Br-N_2w_d2w-B_3 @atom:Br @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:I-N_2w_d2w-B_3 @atom:I @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Al_3_d1-N_2w_d2w-B_3 @atom:Al_3_d1 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Al_3_d2-N_2w_d2w-B_3 @atom:Al_3_d2 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Si_3-N_2w_d2w-B_3 @atom:Si_3 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:P_3_d2-N_2w_d2w-B_3 @atom:P_3_d2 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:P_3_d3-N_2w_d2w-B_3 @atom:P_3_d3 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:P_3_d4-N_2w_d2w-B_3 @atom:P_3_d4 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:S_3-N_2w_d2w-B_3 @atom:S_3 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Ga_3-N_2w_d2w-B_3 @atom:Ga_3 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-B_3 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-B_3 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-B_3 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:As_3_d1-N_2w_d2w-B_3 @atom:As_3_d1 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:As_3_d2-N_2w_d2w-B_3 @atom:As_3_d2 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:As_3_d3-N_2w_d2w-B_3 @atom:As_3_d3 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:As_3_d4-N_2w_d2w-B_3 @atom:As_3_d4 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Se_3_d1-N_2w_d2w-B_3 @atom:Se_3_d1 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Se_3_d2-N_2w_d2w-B_3 @atom:Se_3_d2 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Se_3_d3-N_2w_d2w-B_3 @atom:Se_3_d3 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Se_3_d5-N_2w_d2w-B_3 @atom:Se_3_d5 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:In_3_d1-N_2w_d2w-B_3 @atom:In_3_d1 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:In_3_d2-N_2w_d2w-B_3 @atom:In_3_d2 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-B_3 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-B_3 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-B_3 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-B_3 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-B_3 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Te_3_d1-N_2w_d2w-B_3 @atom:Te_3_d1 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Te_3_d2-N_2w_d2w-B_3 @atom:Te_3_d2 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Te_3_d3-N_2w_d2w-B_3 @atom:Te_3_d3 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Te_3_d5-N_2w_d2w-B_3 @atom:Te_3_d5 @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Na-N_2w_d2w-B_3 @atom:Na @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Ca-N_2w_d2w-B_3 @atom:Ca @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Fe-N_2w_d2w-B_3 @atom:Fe @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Zn-N_2w_d2w-B_3 @atom:Zn @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Hw-N_2w_d2w-B_3 @atom:H* @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:C_3w-N_2w_d2w-B_3 @atom:C_3* @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:C_1w-N_2w_d2w-B_3 @atom:C_1* @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:N_3w-N_2w_d2w-B_3 @atom:N_3* @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:N_1w-N_2w_d2w-B_3 @atom:N_1* @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:O_3w-N_2w_d2w-B_3 @atom:O_3* @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:O_1w-N_2w_d2w-B_3 @atom:O_1* @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:Fw-N_2w_d2w-B_3 @atom:F* @atom:N_2*_d2* @atom:B_3 @atom:* @dihedral:B_3-N_2w_d2w-Al_3_d1 @atom:B_3 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Cl-N_2w_d2w-Al_3_d1 @atom:Cl @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Br-N_2w_d2w-Al_3_d1 @atom:Br @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:I-N_2w_d2w-Al_3_d1 @atom:I @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Al_3_d1 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Al_3_d1 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Si_3-N_2w_d2w-Al_3_d1 @atom:Si_3 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:P_3_d2-N_2w_d2w-Al_3_d1 @atom:P_3_d2 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:P_3_d3-N_2w_d2w-Al_3_d1 @atom:P_3_d3 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:P_3_d4-N_2w_d2w-Al_3_d1 @atom:P_3_d4 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:S_3-N_2w_d2w-Al_3_d1 @atom:S_3 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Ga_3-N_2w_d2w-Al_3_d1 @atom:Ga_3 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Al_3_d1 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Al_3_d1 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Al_3_d1 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d1-N_2w_d2w-Al_3_d1 @atom:As_3_d1 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d2-N_2w_d2w-Al_3_d1 @atom:As_3_d2 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d3-N_2w_d2w-Al_3_d1 @atom:As_3_d3 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d4-N_2w_d2w-Al_3_d1 @atom:As_3_d4 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Al_3_d1 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Al_3_d1 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Al_3_d1 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Al_3_d1 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:In_3_d1-N_2w_d2w-Al_3_d1 @atom:In_3_d1 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:In_3_d2-N_2w_d2w-Al_3_d1 @atom:In_3_d2 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Al_3_d1 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Al_3_d1 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Al_3_d1 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Al_3_d1 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Al_3_d1 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Al_3_d1 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Al_3_d1 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Al_3_d1 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Al_3_d1 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Na-N_2w_d2w-Al_3_d1 @atom:Na @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Ca-N_2w_d2w-Al_3_d1 @atom:Ca @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Fe-N_2w_d2w-Al_3_d1 @atom:Fe @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Zn-N_2w_d2w-Al_3_d1 @atom:Zn @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Hw-N_2w_d2w-Al_3_d1 @atom:H* @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:C_3w-N_2w_d2w-Al_3_d1 @atom:C_3* @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:C_1w-N_2w_d2w-Al_3_d1 @atom:C_1* @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:N_3w-N_2w_d2w-Al_3_d1 @atom:N_3* @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:N_1w-N_2w_d2w-Al_3_d1 @atom:N_1* @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:O_3w-N_2w_d2w-Al_3_d1 @atom:O_3* @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:O_1w-N_2w_d2w-Al_3_d1 @atom:O_1* @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:Fw-N_2w_d2w-Al_3_d1 @atom:F* @atom:N_2*_d2* @atom:Al_3_d1 @atom:* @dihedral:B_3-N_2w_d2w-Al_3_d2 @atom:B_3 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Cl-N_2w_d2w-Al_3_d2 @atom:Cl @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Br-N_2w_d2w-Al_3_d2 @atom:Br @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:I-N_2w_d2w-Al_3_d2 @atom:I @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Al_3_d2 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Al_3_d2 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Si_3-N_2w_d2w-Al_3_d2 @atom:Si_3 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d2w-Al_3_d2 @atom:P_3_d2 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d2w-Al_3_d2 @atom:P_3_d3 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d2w-Al_3_d2 @atom:P_3_d4 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:S_3-N_2w_d2w-Al_3_d2 @atom:S_3 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Ga_3-N_2w_d2w-Al_3_d2 @atom:Ga_3 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Al_3_d2 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Al_3_d2 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Al_3_d2 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d2w-Al_3_d2 @atom:As_3_d1 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d2w-Al_3_d2 @atom:As_3_d2 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d2w-Al_3_d2 @atom:As_3_d3 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d2w-Al_3_d2 @atom:As_3_d4 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Al_3_d2 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Al_3_d2 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Al_3_d2 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Al_3_d2 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d2w-Al_3_d2 @atom:In_3_d1 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d2w-Al_3_d2 @atom:In_3_d2 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Al_3_d2 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Al_3_d2 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Al_3_d2 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Al_3_d2 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Al_3_d2 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Al_3_d2 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Al_3_d2 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Al_3_d2 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Al_3_d2 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Na-N_2w_d2w-Al_3_d2 @atom:Na @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Ca-N_2w_d2w-Al_3_d2 @atom:Ca @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Fe-N_2w_d2w-Al_3_d2 @atom:Fe @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Zn-N_2w_d2w-Al_3_d2 @atom:Zn @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Hw-N_2w_d2w-Al_3_d2 @atom:H* @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:C_3w-N_2w_d2w-Al_3_d2 @atom:C_3* @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:C_1w-N_2w_d2w-Al_3_d2 @atom:C_1* @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:N_3w-N_2w_d2w-Al_3_d2 @atom:N_3* @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:N_1w-N_2w_d2w-Al_3_d2 @atom:N_1* @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:O_3w-N_2w_d2w-Al_3_d2 @atom:O_3* @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:O_1w-N_2w_d2w-Al_3_d2 @atom:O_1* @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:Fw-N_2w_d2w-Al_3_d2 @atom:F* @atom:N_2*_d2* @atom:Al_3_d2 @atom:* @dihedral:B_3-N_2w_d2w-Si_3 @atom:B_3 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Cl-N_2w_d2w-Si_3 @atom:Cl @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Br-N_2w_d2w-Si_3 @atom:Br @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:I-N_2w_d2w-Si_3 @atom:I @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Si_3 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Si_3 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Si_3-N_2w_d2w-Si_3 @atom:Si_3 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:P_3_d2-N_2w_d2w-Si_3 @atom:P_3_d2 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:P_3_d3-N_2w_d2w-Si_3 @atom:P_3_d3 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:P_3_d4-N_2w_d2w-Si_3 @atom:P_3_d4 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:S_3-N_2w_d2w-Si_3 @atom:S_3 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Ga_3-N_2w_d2w-Si_3 @atom:Ga_3 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Si_3 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Si_3 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Si_3 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:As_3_d1-N_2w_d2w-Si_3 @atom:As_3_d1 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:As_3_d2-N_2w_d2w-Si_3 @atom:As_3_d2 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:As_3_d3-N_2w_d2w-Si_3 @atom:As_3_d3 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:As_3_d4-N_2w_d2w-Si_3 @atom:As_3_d4 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Si_3 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Si_3 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Si_3 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Si_3 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:In_3_d1-N_2w_d2w-Si_3 @atom:In_3_d1 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:In_3_d2-N_2w_d2w-Si_3 @atom:In_3_d2 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Si_3 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Si_3 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Si_3 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Si_3 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Si_3 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Si_3 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Si_3 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Si_3 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Si_3 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Na-N_2w_d2w-Si_3 @atom:Na @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Ca-N_2w_d2w-Si_3 @atom:Ca @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Fe-N_2w_d2w-Si_3 @atom:Fe @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Zn-N_2w_d2w-Si_3 @atom:Zn @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Hw-N_2w_d2w-Si_3 @atom:H* @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:C_3w-N_2w_d2w-Si_3 @atom:C_3* @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:C_1w-N_2w_d2w-Si_3 @atom:C_1* @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:N_3w-N_2w_d2w-Si_3 @atom:N_3* @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:N_1w-N_2w_d2w-Si_3 @atom:N_1* @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:O_3w-N_2w_d2w-Si_3 @atom:O_3* @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:O_1w-N_2w_d2w-Si_3 @atom:O_1* @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:Fw-N_2w_d2w-Si_3 @atom:F* @atom:N_2*_d2* @atom:Si_3 @atom:* @dihedral:B_3-N_2w_d2w-P_3_d2 @atom:B_3 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Cl-N_2w_d2w-P_3_d2 @atom:Cl @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Br-N_2w_d2w-P_3_d2 @atom:Br @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:I-N_2w_d2w-P_3_d2 @atom:I @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d2w-P_3_d2 @atom:Al_3_d1 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d2w-P_3_d2 @atom:Al_3_d2 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Si_3-N_2w_d2w-P_3_d2 @atom:Si_3 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d2w-P_3_d2 @atom:P_3_d2 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d2w-P_3_d2 @atom:P_3_d3 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d2w-P_3_d2 @atom:P_3_d4 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:S_3-N_2w_d2w-P_3_d2 @atom:S_3 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Ga_3-N_2w_d2w-P_3_d2 @atom:Ga_3 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-P_3_d2 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-P_3_d2 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-P_3_d2 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d2w-P_3_d2 @atom:As_3_d1 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d2w-P_3_d2 @atom:As_3_d2 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d2w-P_3_d2 @atom:As_3_d3 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d2w-P_3_d2 @atom:As_3_d4 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d2w-P_3_d2 @atom:Se_3_d1 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d2w-P_3_d2 @atom:Se_3_d2 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d2w-P_3_d2 @atom:Se_3_d3 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d2w-P_3_d2 @atom:Se_3_d5 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d2w-P_3_d2 @atom:In_3_d1 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d2w-P_3_d2 @atom:In_3_d2 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-P_3_d2 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-P_3_d2 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-P_3_d2 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-P_3_d2 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-P_3_d2 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d2w-P_3_d2 @atom:Te_3_d1 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d2w-P_3_d2 @atom:Te_3_d2 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d2w-P_3_d2 @atom:Te_3_d3 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d2w-P_3_d2 @atom:Te_3_d5 @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Na-N_2w_d2w-P_3_d2 @atom:Na @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Ca-N_2w_d2w-P_3_d2 @atom:Ca @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Fe-N_2w_d2w-P_3_d2 @atom:Fe @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Zn-N_2w_d2w-P_3_d2 @atom:Zn @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Hw-N_2w_d2w-P_3_d2 @atom:H* @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:C_3w-N_2w_d2w-P_3_d2 @atom:C_3* @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:C_1w-N_2w_d2w-P_3_d2 @atom:C_1* @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:N_3w-N_2w_d2w-P_3_d2 @atom:N_3* @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:N_1w-N_2w_d2w-P_3_d2 @atom:N_1* @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:O_3w-N_2w_d2w-P_3_d2 @atom:O_3* @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:O_1w-N_2w_d2w-P_3_d2 @atom:O_1* @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:Fw-N_2w_d2w-P_3_d2 @atom:F* @atom:N_2*_d2* @atom:P_3_d2 @atom:* @dihedral:B_3-N_2w_d2w-P_3_d3 @atom:B_3 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Cl-N_2w_d2w-P_3_d3 @atom:Cl @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Br-N_2w_d2w-P_3_d3 @atom:Br @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:I-N_2w_d2w-P_3_d3 @atom:I @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Al_3_d1-N_2w_d2w-P_3_d3 @atom:Al_3_d1 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Al_3_d2-N_2w_d2w-P_3_d3 @atom:Al_3_d2 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Si_3-N_2w_d2w-P_3_d3 @atom:Si_3 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:P_3_d2-N_2w_d2w-P_3_d3 @atom:P_3_d2 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:P_3_d3-N_2w_d2w-P_3_d3 @atom:P_3_d3 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:P_3_d4-N_2w_d2w-P_3_d3 @atom:P_3_d4 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:S_3-N_2w_d2w-P_3_d3 @atom:S_3 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Ga_3-N_2w_d2w-P_3_d3 @atom:Ga_3 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-P_3_d3 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-P_3_d3 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-P_3_d3 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:As_3_d1-N_2w_d2w-P_3_d3 @atom:As_3_d1 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:As_3_d2-N_2w_d2w-P_3_d3 @atom:As_3_d2 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:As_3_d3-N_2w_d2w-P_3_d3 @atom:As_3_d3 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:As_3_d4-N_2w_d2w-P_3_d3 @atom:As_3_d4 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d1-N_2w_d2w-P_3_d3 @atom:Se_3_d1 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d2-N_2w_d2w-P_3_d3 @atom:Se_3_d2 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d3-N_2w_d2w-P_3_d3 @atom:Se_3_d3 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d5-N_2w_d2w-P_3_d3 @atom:Se_3_d5 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:In_3_d1-N_2w_d2w-P_3_d3 @atom:In_3_d1 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:In_3_d2-N_2w_d2w-P_3_d3 @atom:In_3_d2 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-P_3_d3 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-P_3_d3 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-P_3_d3 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-P_3_d3 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-P_3_d3 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d1-N_2w_d2w-P_3_d3 @atom:Te_3_d1 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d2-N_2w_d2w-P_3_d3 @atom:Te_3_d2 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d3-N_2w_d2w-P_3_d3 @atom:Te_3_d3 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d5-N_2w_d2w-P_3_d3 @atom:Te_3_d5 @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Na-N_2w_d2w-P_3_d3 @atom:Na @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Ca-N_2w_d2w-P_3_d3 @atom:Ca @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Fe-N_2w_d2w-P_3_d3 @atom:Fe @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Zn-N_2w_d2w-P_3_d3 @atom:Zn @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Hw-N_2w_d2w-P_3_d3 @atom:H* @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:C_3w-N_2w_d2w-P_3_d3 @atom:C_3* @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:C_1w-N_2w_d2w-P_3_d3 @atom:C_1* @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:N_3w-N_2w_d2w-P_3_d3 @atom:N_3* @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:N_1w-N_2w_d2w-P_3_d3 @atom:N_1* @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:O_3w-N_2w_d2w-P_3_d3 @atom:O_3* @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:O_1w-N_2w_d2w-P_3_d3 @atom:O_1* @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:Fw-N_2w_d2w-P_3_d3 @atom:F* @atom:N_2*_d2* @atom:P_3_d3 @atom:* @dihedral:B_3-N_2w_d2w-P_3_d4 @atom:B_3 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Cl-N_2w_d2w-P_3_d4 @atom:Cl @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Br-N_2w_d2w-P_3_d4 @atom:Br @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:I-N_2w_d2w-P_3_d4 @atom:I @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Al_3_d1-N_2w_d2w-P_3_d4 @atom:Al_3_d1 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Al_3_d2-N_2w_d2w-P_3_d4 @atom:Al_3_d2 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Si_3-N_2w_d2w-P_3_d4 @atom:Si_3 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:P_3_d2-N_2w_d2w-P_3_d4 @atom:P_3_d2 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:P_3_d3-N_2w_d2w-P_3_d4 @atom:P_3_d3 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:P_3_d4-N_2w_d2w-P_3_d4 @atom:P_3_d4 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:S_3-N_2w_d2w-P_3_d4 @atom:S_3 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Ga_3-N_2w_d2w-P_3_d4 @atom:Ga_3 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-P_3_d4 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-P_3_d4 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-P_3_d4 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:As_3_d1-N_2w_d2w-P_3_d4 @atom:As_3_d1 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:As_3_d2-N_2w_d2w-P_3_d4 @atom:As_3_d2 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:As_3_d3-N_2w_d2w-P_3_d4 @atom:As_3_d3 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:As_3_d4-N_2w_d2w-P_3_d4 @atom:As_3_d4 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d1-N_2w_d2w-P_3_d4 @atom:Se_3_d1 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d2-N_2w_d2w-P_3_d4 @atom:Se_3_d2 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d3-N_2w_d2w-P_3_d4 @atom:Se_3_d3 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d5-N_2w_d2w-P_3_d4 @atom:Se_3_d5 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:In_3_d1-N_2w_d2w-P_3_d4 @atom:In_3_d1 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:In_3_d2-N_2w_d2w-P_3_d4 @atom:In_3_d2 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-P_3_d4 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-P_3_d4 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-P_3_d4 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-P_3_d4 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-P_3_d4 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d1-N_2w_d2w-P_3_d4 @atom:Te_3_d1 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d2-N_2w_d2w-P_3_d4 @atom:Te_3_d2 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d3-N_2w_d2w-P_3_d4 @atom:Te_3_d3 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d5-N_2w_d2w-P_3_d4 @atom:Te_3_d5 @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Na-N_2w_d2w-P_3_d4 @atom:Na @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Ca-N_2w_d2w-P_3_d4 @atom:Ca @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Fe-N_2w_d2w-P_3_d4 @atom:Fe @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Zn-N_2w_d2w-P_3_d4 @atom:Zn @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Hw-N_2w_d2w-P_3_d4 @atom:H* @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:C_3w-N_2w_d2w-P_3_d4 @atom:C_3* @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:C_1w-N_2w_d2w-P_3_d4 @atom:C_1* @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:N_3w-N_2w_d2w-P_3_d4 @atom:N_3* @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:N_1w-N_2w_d2w-P_3_d4 @atom:N_1* @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:O_3w-N_2w_d2w-P_3_d4 @atom:O_3* @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:O_1w-N_2w_d2w-P_3_d4 @atom:O_1* @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:Fw-N_2w_d2w-P_3_d4 @atom:F* @atom:N_2*_d2* @atom:P_3_d4 @atom:* @dihedral:B_3-N_2w_d2w-S_3 @atom:B_3 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Cl-N_2w_d2w-S_3 @atom:Cl @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Br-N_2w_d2w-S_3 @atom:Br @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:I-N_2w_d2w-S_3 @atom:I @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Al_3_d1-N_2w_d2w-S_3 @atom:Al_3_d1 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Al_3_d2-N_2w_d2w-S_3 @atom:Al_3_d2 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Si_3-N_2w_d2w-S_3 @atom:Si_3 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:P_3_d2-N_2w_d2w-S_3 @atom:P_3_d2 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:P_3_d3-N_2w_d2w-S_3 @atom:P_3_d3 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:P_3_d4-N_2w_d2w-S_3 @atom:P_3_d4 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:S_3-N_2w_d2w-S_3 @atom:S_3 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Ga_3-N_2w_d2w-S_3 @atom:Ga_3 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-S_3 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-S_3 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-S_3 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:As_3_d1-N_2w_d2w-S_3 @atom:As_3_d1 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:As_3_d2-N_2w_d2w-S_3 @atom:As_3_d2 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:As_3_d3-N_2w_d2w-S_3 @atom:As_3_d3 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:As_3_d4-N_2w_d2w-S_3 @atom:As_3_d4 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Se_3_d1-N_2w_d2w-S_3 @atom:Se_3_d1 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Se_3_d2-N_2w_d2w-S_3 @atom:Se_3_d2 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Se_3_d3-N_2w_d2w-S_3 @atom:Se_3_d3 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Se_3_d5-N_2w_d2w-S_3 @atom:Se_3_d5 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:In_3_d1-N_2w_d2w-S_3 @atom:In_3_d1 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:In_3_d2-N_2w_d2w-S_3 @atom:In_3_d2 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-S_3 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-S_3 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-S_3 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-S_3 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-S_3 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Te_3_d1-N_2w_d2w-S_3 @atom:Te_3_d1 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Te_3_d2-N_2w_d2w-S_3 @atom:Te_3_d2 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Te_3_d3-N_2w_d2w-S_3 @atom:Te_3_d3 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Te_3_d5-N_2w_d2w-S_3 @atom:Te_3_d5 @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Na-N_2w_d2w-S_3 @atom:Na @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Ca-N_2w_d2w-S_3 @atom:Ca @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Fe-N_2w_d2w-S_3 @atom:Fe @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Zn-N_2w_d2w-S_3 @atom:Zn @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Hw-N_2w_d2w-S_3 @atom:H* @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:C_3w-N_2w_d2w-S_3 @atom:C_3* @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:C_1w-N_2w_d2w-S_3 @atom:C_1* @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:N_3w-N_2w_d2w-S_3 @atom:N_3* @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:N_1w-N_2w_d2w-S_3 @atom:N_1* @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:O_3w-N_2w_d2w-S_3 @atom:O_3* @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:O_1w-N_2w_d2w-S_3 @atom:O_1* @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:Fw-N_2w_d2w-S_3 @atom:F* @atom:N_2*_d2* @atom:S_3 @atom:* @dihedral:B_3-N_2w_d2w-Ga_3 @atom:B_3 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Cl-N_2w_d2w-Ga_3 @atom:Cl @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Br-N_2w_d2w-Ga_3 @atom:Br @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:I-N_2w_d2w-Ga_3 @atom:I @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Ga_3 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Ga_3 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Si_3-N_2w_d2w-Ga_3 @atom:Si_3 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:P_3_d2-N_2w_d2w-Ga_3 @atom:P_3_d2 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:P_3_d3-N_2w_d2w-Ga_3 @atom:P_3_d3 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:P_3_d4-N_2w_d2w-Ga_3 @atom:P_3_d4 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:S_3-N_2w_d2w-Ga_3 @atom:S_3 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Ga_3-N_2w_d2w-Ga_3 @atom:Ga_3 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Ga_3 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Ga_3 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Ga_3 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:As_3_d1-N_2w_d2w-Ga_3 @atom:As_3_d1 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:As_3_d2-N_2w_d2w-Ga_3 @atom:As_3_d2 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:As_3_d3-N_2w_d2w-Ga_3 @atom:As_3_d3 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:As_3_d4-N_2w_d2w-Ga_3 @atom:As_3_d4 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Ga_3 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Ga_3 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Ga_3 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Ga_3 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:In_3_d1-N_2w_d2w-Ga_3 @atom:In_3_d1 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:In_3_d2-N_2w_d2w-Ga_3 @atom:In_3_d2 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Ga_3 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Ga_3 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Ga_3 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Ga_3 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Ga_3 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Ga_3 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Ga_3 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Ga_3 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Ga_3 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Na-N_2w_d2w-Ga_3 @atom:Na @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Ca-N_2w_d2w-Ga_3 @atom:Ca @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Fe-N_2w_d2w-Ga_3 @atom:Fe @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Zn-N_2w_d2w-Ga_3 @atom:Zn @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Hw-N_2w_d2w-Ga_3 @atom:H* @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:C_3w-N_2w_d2w-Ga_3 @atom:C_3* @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:C_1w-N_2w_d2w-Ga_3 @atom:C_1* @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:N_3w-N_2w_d2w-Ga_3 @atom:N_3* @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:N_1w-N_2w_d2w-Ga_3 @atom:N_1* @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:O_3w-N_2w_d2w-Ga_3 @atom:O_3* @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:O_1w-N_2w_d2w-Ga_3 @atom:O_1* @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:Fw-N_2w_d2w-Ga_3 @atom:F* @atom:N_2*_d2* @atom:Ga_3 @atom:* @dihedral:B_3-N_2w_d2w-Ge_3_d1 @atom:B_3 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Cl-N_2w_d2w-Ge_3_d1 @atom:Cl @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Br-N_2w_d2w-Ge_3_d1 @atom:Br @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:I-N_2w_d2w-Ge_3_d1 @atom:I @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Ge_3_d1 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Ge_3_d1 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Si_3-N_2w_d2w-Ge_3_d1 @atom:Si_3 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d2-N_2w_d2w-Ge_3_d1 @atom:P_3_d2 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d3-N_2w_d2w-Ge_3_d1 @atom:P_3_d3 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d4-N_2w_d2w-Ge_3_d1 @atom:P_3_d4 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:S_3-N_2w_d2w-Ge_3_d1 @atom:S_3 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Ga_3-N_2w_d2w-Ge_3_d1 @atom:Ga_3 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Ge_3_d1 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Ge_3_d1 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Ge_3_d1 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d1-N_2w_d2w-Ge_3_d1 @atom:As_3_d1 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d2-N_2w_d2w-Ge_3_d1 @atom:As_3_d2 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d3-N_2w_d2w-Ge_3_d1 @atom:As_3_d3 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d4-N_2w_d2w-Ge_3_d1 @atom:As_3_d4 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Ge_3_d1 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Ge_3_d1 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Ge_3_d1 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Ge_3_d1 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d1-N_2w_d2w-Ge_3_d1 @atom:In_3_d1 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d2-N_2w_d2w-Ge_3_d1 @atom:In_3_d2 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Ge_3_d1 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Ge_3_d1 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Ge_3_d1 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Ge_3_d1 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Ge_3_d1 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Ge_3_d1 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Ge_3_d1 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Ge_3_d1 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Ge_3_d1 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Na-N_2w_d2w-Ge_3_d1 @atom:Na @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Ca-N_2w_d2w-Ge_3_d1 @atom:Ca @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Fe-N_2w_d2w-Ge_3_d1 @atom:Fe @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Zn-N_2w_d2w-Ge_3_d1 @atom:Zn @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Hw-N_2w_d2w-Ge_3_d1 @atom:H* @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:C_3w-N_2w_d2w-Ge_3_d1 @atom:C_3* @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:C_1w-N_2w_d2w-Ge_3_d1 @atom:C_1* @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:N_3w-N_2w_d2w-Ge_3_d1 @atom:N_3* @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:N_1w-N_2w_d2w-Ge_3_d1 @atom:N_1* @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:O_3w-N_2w_d2w-Ge_3_d1 @atom:O_3* @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:O_1w-N_2w_d2w-Ge_3_d1 @atom:O_1* @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:Fw-N_2w_d2w-Ge_3_d1 @atom:F* @atom:N_2*_d2* @atom:Ge_3_d1 @atom:* @dihedral:B_3-N_2w_d2w-Ge_3_d2 @atom:B_3 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Cl-N_2w_d2w-Ge_3_d2 @atom:Cl @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Br-N_2w_d2w-Ge_3_d2 @atom:Br @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:I-N_2w_d2w-Ge_3_d2 @atom:I @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Ge_3_d2 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Ge_3_d2 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Si_3-N_2w_d2w-Ge_3_d2 @atom:Si_3 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d2w-Ge_3_d2 @atom:P_3_d2 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d2w-Ge_3_d2 @atom:P_3_d3 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d2w-Ge_3_d2 @atom:P_3_d4 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:S_3-N_2w_d2w-Ge_3_d2 @atom:S_3 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Ga_3-N_2w_d2w-Ge_3_d2 @atom:Ga_3 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Ge_3_d2 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Ge_3_d2 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Ge_3_d2 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d2w-Ge_3_d2 @atom:As_3_d1 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d2w-Ge_3_d2 @atom:As_3_d2 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d2w-Ge_3_d2 @atom:As_3_d3 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d2w-Ge_3_d2 @atom:As_3_d4 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Ge_3_d2 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Ge_3_d2 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Ge_3_d2 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Ge_3_d2 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d2w-Ge_3_d2 @atom:In_3_d1 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d2w-Ge_3_d2 @atom:In_3_d2 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Ge_3_d2 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Ge_3_d2 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Ge_3_d2 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Ge_3_d2 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Ge_3_d2 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Ge_3_d2 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Ge_3_d2 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Ge_3_d2 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Ge_3_d2 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Na-N_2w_d2w-Ge_3_d2 @atom:Na @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Ca-N_2w_d2w-Ge_3_d2 @atom:Ca @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Fe-N_2w_d2w-Ge_3_d2 @atom:Fe @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Zn-N_2w_d2w-Ge_3_d2 @atom:Zn @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Hw-N_2w_d2w-Ge_3_d2 @atom:H* @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:C_3w-N_2w_d2w-Ge_3_d2 @atom:C_3* @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:C_1w-N_2w_d2w-Ge_3_d2 @atom:C_1* @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:N_3w-N_2w_d2w-Ge_3_d2 @atom:N_3* @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:N_1w-N_2w_d2w-Ge_3_d2 @atom:N_1* @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:O_3w-N_2w_d2w-Ge_3_d2 @atom:O_3* @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:O_1w-N_2w_d2w-Ge_3_d2 @atom:O_1* @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:Fw-N_2w_d2w-Ge_3_d2 @atom:F* @atom:N_2*_d2* @atom:Ge_3_d2 @atom:* @dihedral:B_3-N_2w_d2w-Ge_3_d3 @atom:B_3 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Cl-N_2w_d2w-Ge_3_d3 @atom:Cl @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Br-N_2w_d2w-Ge_3_d3 @atom:Br @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:I-N_2w_d2w-Ge_3_d3 @atom:I @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Ge_3_d3 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Ge_3_d3 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Si_3-N_2w_d2w-Ge_3_d3 @atom:Si_3 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d2-N_2w_d2w-Ge_3_d3 @atom:P_3_d2 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d3-N_2w_d2w-Ge_3_d3 @atom:P_3_d3 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d4-N_2w_d2w-Ge_3_d3 @atom:P_3_d4 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:S_3-N_2w_d2w-Ge_3_d3 @atom:S_3 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Ga_3-N_2w_d2w-Ge_3_d3 @atom:Ga_3 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Ge_3_d3 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Ge_3_d3 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Ge_3_d3 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d1-N_2w_d2w-Ge_3_d3 @atom:As_3_d1 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d2-N_2w_d2w-Ge_3_d3 @atom:As_3_d2 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d3-N_2w_d2w-Ge_3_d3 @atom:As_3_d3 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d4-N_2w_d2w-Ge_3_d3 @atom:As_3_d4 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Ge_3_d3 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Ge_3_d3 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Ge_3_d3 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Ge_3_d3 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d1-N_2w_d2w-Ge_3_d3 @atom:In_3_d1 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d2-N_2w_d2w-Ge_3_d3 @atom:In_3_d2 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Ge_3_d3 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Ge_3_d3 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Ge_3_d3 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Ge_3_d3 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Ge_3_d3 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Ge_3_d3 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Ge_3_d3 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Ge_3_d3 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Ge_3_d3 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Na-N_2w_d2w-Ge_3_d3 @atom:Na @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Ca-N_2w_d2w-Ge_3_d3 @atom:Ca @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Fe-N_2w_d2w-Ge_3_d3 @atom:Fe @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Zn-N_2w_d2w-Ge_3_d3 @atom:Zn @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Hw-N_2w_d2w-Ge_3_d3 @atom:H* @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:C_3w-N_2w_d2w-Ge_3_d3 @atom:C_3* @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:C_1w-N_2w_d2w-Ge_3_d3 @atom:C_1* @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:N_3w-N_2w_d2w-Ge_3_d3 @atom:N_3* @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:N_1w-N_2w_d2w-Ge_3_d3 @atom:N_1* @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:O_3w-N_2w_d2w-Ge_3_d3 @atom:O_3* @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:O_1w-N_2w_d2w-Ge_3_d3 @atom:O_1* @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:Fw-N_2w_d2w-Ge_3_d3 @atom:F* @atom:N_2*_d2* @atom:Ge_3_d3 @atom:* @dihedral:B_3-N_2w_d2w-As_3_d1 @atom:B_3 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Cl-N_2w_d2w-As_3_d1 @atom:Cl @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Br-N_2w_d2w-As_3_d1 @atom:Br @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:I-N_2w_d2w-As_3_d1 @atom:I @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Al_3_d1-N_2w_d2w-As_3_d1 @atom:Al_3_d1 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Al_3_d2-N_2w_d2w-As_3_d1 @atom:Al_3_d2 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Si_3-N_2w_d2w-As_3_d1 @atom:Si_3 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:P_3_d2-N_2w_d2w-As_3_d1 @atom:P_3_d2 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:P_3_d3-N_2w_d2w-As_3_d1 @atom:P_3_d3 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:P_3_d4-N_2w_d2w-As_3_d1 @atom:P_3_d4 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:S_3-N_2w_d2w-As_3_d1 @atom:S_3 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Ga_3-N_2w_d2w-As_3_d1 @atom:Ga_3 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-As_3_d1 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-As_3_d1 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-As_3_d1 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:As_3_d1-N_2w_d2w-As_3_d1 @atom:As_3_d1 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:As_3_d2-N_2w_d2w-As_3_d1 @atom:As_3_d2 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:As_3_d3-N_2w_d2w-As_3_d1 @atom:As_3_d3 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:As_3_d4-N_2w_d2w-As_3_d1 @atom:As_3_d4 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d1-N_2w_d2w-As_3_d1 @atom:Se_3_d1 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d2-N_2w_d2w-As_3_d1 @atom:Se_3_d2 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d3-N_2w_d2w-As_3_d1 @atom:Se_3_d3 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d5-N_2w_d2w-As_3_d1 @atom:Se_3_d5 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:In_3_d1-N_2w_d2w-As_3_d1 @atom:In_3_d1 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:In_3_d2-N_2w_d2w-As_3_d1 @atom:In_3_d2 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-As_3_d1 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-As_3_d1 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-As_3_d1 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-As_3_d1 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-As_3_d1 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d1-N_2w_d2w-As_3_d1 @atom:Te_3_d1 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d2-N_2w_d2w-As_3_d1 @atom:Te_3_d2 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d3-N_2w_d2w-As_3_d1 @atom:Te_3_d3 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d5-N_2w_d2w-As_3_d1 @atom:Te_3_d5 @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Na-N_2w_d2w-As_3_d1 @atom:Na @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Ca-N_2w_d2w-As_3_d1 @atom:Ca @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Fe-N_2w_d2w-As_3_d1 @atom:Fe @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Zn-N_2w_d2w-As_3_d1 @atom:Zn @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Hw-N_2w_d2w-As_3_d1 @atom:H* @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:C_3w-N_2w_d2w-As_3_d1 @atom:C_3* @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:C_1w-N_2w_d2w-As_3_d1 @atom:C_1* @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:N_3w-N_2w_d2w-As_3_d1 @atom:N_3* @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:N_1w-N_2w_d2w-As_3_d1 @atom:N_1* @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:O_3w-N_2w_d2w-As_3_d1 @atom:O_3* @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:O_1w-N_2w_d2w-As_3_d1 @atom:O_1* @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:Fw-N_2w_d2w-As_3_d1 @atom:F* @atom:N_2*_d2* @atom:As_3_d1 @atom:* @dihedral:B_3-N_2w_d2w-As_3_d2 @atom:B_3 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Cl-N_2w_d2w-As_3_d2 @atom:Cl @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Br-N_2w_d2w-As_3_d2 @atom:Br @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:I-N_2w_d2w-As_3_d2 @atom:I @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d2w-As_3_d2 @atom:Al_3_d1 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d2w-As_3_d2 @atom:Al_3_d2 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Si_3-N_2w_d2w-As_3_d2 @atom:Si_3 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d2w-As_3_d2 @atom:P_3_d2 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d2w-As_3_d2 @atom:P_3_d3 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d2w-As_3_d2 @atom:P_3_d4 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:S_3-N_2w_d2w-As_3_d2 @atom:S_3 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Ga_3-N_2w_d2w-As_3_d2 @atom:Ga_3 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-As_3_d2 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-As_3_d2 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-As_3_d2 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d2w-As_3_d2 @atom:As_3_d1 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d2w-As_3_d2 @atom:As_3_d2 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d2w-As_3_d2 @atom:As_3_d3 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d2w-As_3_d2 @atom:As_3_d4 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d2w-As_3_d2 @atom:Se_3_d1 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d2w-As_3_d2 @atom:Se_3_d2 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d2w-As_3_d2 @atom:Se_3_d3 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d2w-As_3_d2 @atom:Se_3_d5 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d2w-As_3_d2 @atom:In_3_d1 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d2w-As_3_d2 @atom:In_3_d2 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-As_3_d2 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-As_3_d2 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-As_3_d2 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-As_3_d2 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-As_3_d2 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d2w-As_3_d2 @atom:Te_3_d1 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d2w-As_3_d2 @atom:Te_3_d2 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d2w-As_3_d2 @atom:Te_3_d3 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d2w-As_3_d2 @atom:Te_3_d5 @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Na-N_2w_d2w-As_3_d2 @atom:Na @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Ca-N_2w_d2w-As_3_d2 @atom:Ca @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Fe-N_2w_d2w-As_3_d2 @atom:Fe @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Zn-N_2w_d2w-As_3_d2 @atom:Zn @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Hw-N_2w_d2w-As_3_d2 @atom:H* @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:C_3w-N_2w_d2w-As_3_d2 @atom:C_3* @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:C_1w-N_2w_d2w-As_3_d2 @atom:C_1* @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:N_3w-N_2w_d2w-As_3_d2 @atom:N_3* @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:N_1w-N_2w_d2w-As_3_d2 @atom:N_1* @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:O_3w-N_2w_d2w-As_3_d2 @atom:O_3* @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:O_1w-N_2w_d2w-As_3_d2 @atom:O_1* @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:Fw-N_2w_d2w-As_3_d2 @atom:F* @atom:N_2*_d2* @atom:As_3_d2 @atom:* @dihedral:B_3-N_2w_d2w-As_3_d3 @atom:B_3 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Cl-N_2w_d2w-As_3_d3 @atom:Cl @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Br-N_2w_d2w-As_3_d3 @atom:Br @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:I-N_2w_d2w-As_3_d3 @atom:I @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Al_3_d1-N_2w_d2w-As_3_d3 @atom:Al_3_d1 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Al_3_d2-N_2w_d2w-As_3_d3 @atom:Al_3_d2 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Si_3-N_2w_d2w-As_3_d3 @atom:Si_3 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:P_3_d2-N_2w_d2w-As_3_d3 @atom:P_3_d2 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:P_3_d3-N_2w_d2w-As_3_d3 @atom:P_3_d3 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:P_3_d4-N_2w_d2w-As_3_d3 @atom:P_3_d4 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:S_3-N_2w_d2w-As_3_d3 @atom:S_3 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Ga_3-N_2w_d2w-As_3_d3 @atom:Ga_3 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-As_3_d3 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-As_3_d3 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-As_3_d3 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:As_3_d1-N_2w_d2w-As_3_d3 @atom:As_3_d1 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:As_3_d2-N_2w_d2w-As_3_d3 @atom:As_3_d2 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:As_3_d3-N_2w_d2w-As_3_d3 @atom:As_3_d3 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:As_3_d4-N_2w_d2w-As_3_d3 @atom:As_3_d4 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d1-N_2w_d2w-As_3_d3 @atom:Se_3_d1 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d2-N_2w_d2w-As_3_d3 @atom:Se_3_d2 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d3-N_2w_d2w-As_3_d3 @atom:Se_3_d3 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d5-N_2w_d2w-As_3_d3 @atom:Se_3_d5 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:In_3_d1-N_2w_d2w-As_3_d3 @atom:In_3_d1 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:In_3_d2-N_2w_d2w-As_3_d3 @atom:In_3_d2 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-As_3_d3 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-As_3_d3 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-As_3_d3 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-As_3_d3 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-As_3_d3 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d1-N_2w_d2w-As_3_d3 @atom:Te_3_d1 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d2-N_2w_d2w-As_3_d3 @atom:Te_3_d2 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d3-N_2w_d2w-As_3_d3 @atom:Te_3_d3 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d5-N_2w_d2w-As_3_d3 @atom:Te_3_d5 @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Na-N_2w_d2w-As_3_d3 @atom:Na @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Ca-N_2w_d2w-As_3_d3 @atom:Ca @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Fe-N_2w_d2w-As_3_d3 @atom:Fe @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Zn-N_2w_d2w-As_3_d3 @atom:Zn @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Hw-N_2w_d2w-As_3_d3 @atom:H* @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:C_3w-N_2w_d2w-As_3_d3 @atom:C_3* @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:C_1w-N_2w_d2w-As_3_d3 @atom:C_1* @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:N_3w-N_2w_d2w-As_3_d3 @atom:N_3* @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:N_1w-N_2w_d2w-As_3_d3 @atom:N_1* @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:O_3w-N_2w_d2w-As_3_d3 @atom:O_3* @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:O_1w-N_2w_d2w-As_3_d3 @atom:O_1* @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:Fw-N_2w_d2w-As_3_d3 @atom:F* @atom:N_2*_d2* @atom:As_3_d3 @atom:* @dihedral:B_3-N_2w_d2w-As_3_d4 @atom:B_3 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Cl-N_2w_d2w-As_3_d4 @atom:Cl @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Br-N_2w_d2w-As_3_d4 @atom:Br @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:I-N_2w_d2w-As_3_d4 @atom:I @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Al_3_d1-N_2w_d2w-As_3_d4 @atom:Al_3_d1 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Al_3_d2-N_2w_d2w-As_3_d4 @atom:Al_3_d2 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Si_3-N_2w_d2w-As_3_d4 @atom:Si_3 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:P_3_d2-N_2w_d2w-As_3_d4 @atom:P_3_d2 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:P_3_d3-N_2w_d2w-As_3_d4 @atom:P_3_d3 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:P_3_d4-N_2w_d2w-As_3_d4 @atom:P_3_d4 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:S_3-N_2w_d2w-As_3_d4 @atom:S_3 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Ga_3-N_2w_d2w-As_3_d4 @atom:Ga_3 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-As_3_d4 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-As_3_d4 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-As_3_d4 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:As_3_d1-N_2w_d2w-As_3_d4 @atom:As_3_d1 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:As_3_d2-N_2w_d2w-As_3_d4 @atom:As_3_d2 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:As_3_d3-N_2w_d2w-As_3_d4 @atom:As_3_d3 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:As_3_d4-N_2w_d2w-As_3_d4 @atom:As_3_d4 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d1-N_2w_d2w-As_3_d4 @atom:Se_3_d1 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d2-N_2w_d2w-As_3_d4 @atom:Se_3_d2 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d3-N_2w_d2w-As_3_d4 @atom:Se_3_d3 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d5-N_2w_d2w-As_3_d4 @atom:Se_3_d5 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:In_3_d1-N_2w_d2w-As_3_d4 @atom:In_3_d1 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:In_3_d2-N_2w_d2w-As_3_d4 @atom:In_3_d2 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-As_3_d4 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-As_3_d4 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-As_3_d4 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-As_3_d4 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-As_3_d4 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d1-N_2w_d2w-As_3_d4 @atom:Te_3_d1 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d2-N_2w_d2w-As_3_d4 @atom:Te_3_d2 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d3-N_2w_d2w-As_3_d4 @atom:Te_3_d3 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d5-N_2w_d2w-As_3_d4 @atom:Te_3_d5 @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Na-N_2w_d2w-As_3_d4 @atom:Na @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Ca-N_2w_d2w-As_3_d4 @atom:Ca @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Fe-N_2w_d2w-As_3_d4 @atom:Fe @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Zn-N_2w_d2w-As_3_d4 @atom:Zn @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Hw-N_2w_d2w-As_3_d4 @atom:H* @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:C_3w-N_2w_d2w-As_3_d4 @atom:C_3* @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:C_1w-N_2w_d2w-As_3_d4 @atom:C_1* @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:N_3w-N_2w_d2w-As_3_d4 @atom:N_3* @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:N_1w-N_2w_d2w-As_3_d4 @atom:N_1* @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:O_3w-N_2w_d2w-As_3_d4 @atom:O_3* @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:O_1w-N_2w_d2w-As_3_d4 @atom:O_1* @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:Fw-N_2w_d2w-As_3_d4 @atom:F* @atom:N_2*_d2* @atom:As_3_d4 @atom:* @dihedral:B_3-N_2w_d2w-Se_3_d1 @atom:B_3 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Cl-N_2w_d2w-Se_3_d1 @atom:Cl @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Br-N_2w_d2w-Se_3_d1 @atom:Br @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:I-N_2w_d2w-Se_3_d1 @atom:I @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Se_3_d1 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Se_3_d1 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Si_3-N_2w_d2w-Se_3_d1 @atom:Si_3 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:P_3_d2-N_2w_d2w-Se_3_d1 @atom:P_3_d2 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:P_3_d3-N_2w_d2w-Se_3_d1 @atom:P_3_d3 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:P_3_d4-N_2w_d2w-Se_3_d1 @atom:P_3_d4 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:S_3-N_2w_d2w-Se_3_d1 @atom:S_3 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Ga_3-N_2w_d2w-Se_3_d1 @atom:Ga_3 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Se_3_d1 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Se_3_d1 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Se_3_d1 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d1-N_2w_d2w-Se_3_d1 @atom:As_3_d1 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d2-N_2w_d2w-Se_3_d1 @atom:As_3_d2 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d3-N_2w_d2w-Se_3_d1 @atom:As_3_d3 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d4-N_2w_d2w-Se_3_d1 @atom:As_3_d4 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Se_3_d1 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Se_3_d1 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Se_3_d1 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Se_3_d1 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:In_3_d1-N_2w_d2w-Se_3_d1 @atom:In_3_d1 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:In_3_d2-N_2w_d2w-Se_3_d1 @atom:In_3_d2 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Se_3_d1 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Se_3_d1 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Se_3_d1 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Se_3_d1 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Se_3_d1 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Se_3_d1 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Se_3_d1 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Se_3_d1 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Se_3_d1 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Na-N_2w_d2w-Se_3_d1 @atom:Na @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Ca-N_2w_d2w-Se_3_d1 @atom:Ca @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Fe-N_2w_d2w-Se_3_d1 @atom:Fe @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Zn-N_2w_d2w-Se_3_d1 @atom:Zn @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Hw-N_2w_d2w-Se_3_d1 @atom:H* @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:C_3w-N_2w_d2w-Se_3_d1 @atom:C_3* @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:C_1w-N_2w_d2w-Se_3_d1 @atom:C_1* @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:N_3w-N_2w_d2w-Se_3_d1 @atom:N_3* @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:N_1w-N_2w_d2w-Se_3_d1 @atom:N_1* @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:O_3w-N_2w_d2w-Se_3_d1 @atom:O_3* @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:O_1w-N_2w_d2w-Se_3_d1 @atom:O_1* @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:Fw-N_2w_d2w-Se_3_d1 @atom:F* @atom:N_2*_d2* @atom:Se_3_d1 @atom:* @dihedral:B_3-N_2w_d2w-Se_3_d2 @atom:B_3 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Cl-N_2w_d2w-Se_3_d2 @atom:Cl @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Br-N_2w_d2w-Se_3_d2 @atom:Br @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:I-N_2w_d2w-Se_3_d2 @atom:I @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Se_3_d2 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Se_3_d2 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Si_3-N_2w_d2w-Se_3_d2 @atom:Si_3 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d2w-Se_3_d2 @atom:P_3_d2 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d2w-Se_3_d2 @atom:P_3_d3 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d2w-Se_3_d2 @atom:P_3_d4 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:S_3-N_2w_d2w-Se_3_d2 @atom:S_3 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Ga_3-N_2w_d2w-Se_3_d2 @atom:Ga_3 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Se_3_d2 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Se_3_d2 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Se_3_d2 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d2w-Se_3_d2 @atom:As_3_d1 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d2w-Se_3_d2 @atom:As_3_d2 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d2w-Se_3_d2 @atom:As_3_d3 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d2w-Se_3_d2 @atom:As_3_d4 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Se_3_d2 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Se_3_d2 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Se_3_d2 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Se_3_d2 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d2w-Se_3_d2 @atom:In_3_d1 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d2w-Se_3_d2 @atom:In_3_d2 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Se_3_d2 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Se_3_d2 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Se_3_d2 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Se_3_d2 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Se_3_d2 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Se_3_d2 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Se_3_d2 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Se_3_d2 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Se_3_d2 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Na-N_2w_d2w-Se_3_d2 @atom:Na @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Ca-N_2w_d2w-Se_3_d2 @atom:Ca @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Fe-N_2w_d2w-Se_3_d2 @atom:Fe @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Zn-N_2w_d2w-Se_3_d2 @atom:Zn @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Hw-N_2w_d2w-Se_3_d2 @atom:H* @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:C_3w-N_2w_d2w-Se_3_d2 @atom:C_3* @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:C_1w-N_2w_d2w-Se_3_d2 @atom:C_1* @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:N_3w-N_2w_d2w-Se_3_d2 @atom:N_3* @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:N_1w-N_2w_d2w-Se_3_d2 @atom:N_1* @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:O_3w-N_2w_d2w-Se_3_d2 @atom:O_3* @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:O_1w-N_2w_d2w-Se_3_d2 @atom:O_1* @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:Fw-N_2w_d2w-Se_3_d2 @atom:F* @atom:N_2*_d2* @atom:Se_3_d2 @atom:* @dihedral:B_3-N_2w_d2w-Se_3_d3 @atom:B_3 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Cl-N_2w_d2w-Se_3_d3 @atom:Cl @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Br-N_2w_d2w-Se_3_d3 @atom:Br @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:I-N_2w_d2w-Se_3_d3 @atom:I @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Se_3_d3 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Se_3_d3 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Si_3-N_2w_d2w-Se_3_d3 @atom:Si_3 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:P_3_d2-N_2w_d2w-Se_3_d3 @atom:P_3_d2 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:P_3_d3-N_2w_d2w-Se_3_d3 @atom:P_3_d3 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:P_3_d4-N_2w_d2w-Se_3_d3 @atom:P_3_d4 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:S_3-N_2w_d2w-Se_3_d3 @atom:S_3 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Ga_3-N_2w_d2w-Se_3_d3 @atom:Ga_3 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Se_3_d3 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Se_3_d3 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Se_3_d3 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d1-N_2w_d2w-Se_3_d3 @atom:As_3_d1 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d2-N_2w_d2w-Se_3_d3 @atom:As_3_d2 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d3-N_2w_d2w-Se_3_d3 @atom:As_3_d3 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d4-N_2w_d2w-Se_3_d3 @atom:As_3_d4 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Se_3_d3 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Se_3_d3 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Se_3_d3 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Se_3_d3 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:In_3_d1-N_2w_d2w-Se_3_d3 @atom:In_3_d1 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:In_3_d2-N_2w_d2w-Se_3_d3 @atom:In_3_d2 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Se_3_d3 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Se_3_d3 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Se_3_d3 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Se_3_d3 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Se_3_d3 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Se_3_d3 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Se_3_d3 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Se_3_d3 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Se_3_d3 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Na-N_2w_d2w-Se_3_d3 @atom:Na @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Ca-N_2w_d2w-Se_3_d3 @atom:Ca @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Fe-N_2w_d2w-Se_3_d3 @atom:Fe @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Zn-N_2w_d2w-Se_3_d3 @atom:Zn @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Hw-N_2w_d2w-Se_3_d3 @atom:H* @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:C_3w-N_2w_d2w-Se_3_d3 @atom:C_3* @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:C_1w-N_2w_d2w-Se_3_d3 @atom:C_1* @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:N_3w-N_2w_d2w-Se_3_d3 @atom:N_3* @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:N_1w-N_2w_d2w-Se_3_d3 @atom:N_1* @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:O_3w-N_2w_d2w-Se_3_d3 @atom:O_3* @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:O_1w-N_2w_d2w-Se_3_d3 @atom:O_1* @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:Fw-N_2w_d2w-Se_3_d3 @atom:F* @atom:N_2*_d2* @atom:Se_3_d3 @atom:* @dihedral:B_3-N_2w_d2w-Se_3_d5 @atom:B_3 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Cl-N_2w_d2w-Se_3_d5 @atom:Cl @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Br-N_2w_d2w-Se_3_d5 @atom:Br @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:I-N_2w_d2w-Se_3_d5 @atom:I @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Se_3_d5 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Se_3_d5 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Si_3-N_2w_d2w-Se_3_d5 @atom:Si_3 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:P_3_d2-N_2w_d2w-Se_3_d5 @atom:P_3_d2 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:P_3_d3-N_2w_d2w-Se_3_d5 @atom:P_3_d3 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:P_3_d4-N_2w_d2w-Se_3_d5 @atom:P_3_d4 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:S_3-N_2w_d2w-Se_3_d5 @atom:S_3 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Ga_3-N_2w_d2w-Se_3_d5 @atom:Ga_3 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Se_3_d5 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Se_3_d5 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Se_3_d5 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d1-N_2w_d2w-Se_3_d5 @atom:As_3_d1 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d2-N_2w_d2w-Se_3_d5 @atom:As_3_d2 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d3-N_2w_d2w-Se_3_d5 @atom:As_3_d3 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d4-N_2w_d2w-Se_3_d5 @atom:As_3_d4 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Se_3_d5 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Se_3_d5 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Se_3_d5 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Se_3_d5 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:In_3_d1-N_2w_d2w-Se_3_d5 @atom:In_3_d1 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:In_3_d2-N_2w_d2w-Se_3_d5 @atom:In_3_d2 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Se_3_d5 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Se_3_d5 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Se_3_d5 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Se_3_d5 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Se_3_d5 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Se_3_d5 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Se_3_d5 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Se_3_d5 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Se_3_d5 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Na-N_2w_d2w-Se_3_d5 @atom:Na @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Ca-N_2w_d2w-Se_3_d5 @atom:Ca @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Fe-N_2w_d2w-Se_3_d5 @atom:Fe @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Zn-N_2w_d2w-Se_3_d5 @atom:Zn @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Hw-N_2w_d2w-Se_3_d5 @atom:H* @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:C_3w-N_2w_d2w-Se_3_d5 @atom:C_3* @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:C_1w-N_2w_d2w-Se_3_d5 @atom:C_1* @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:N_3w-N_2w_d2w-Se_3_d5 @atom:N_3* @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:N_1w-N_2w_d2w-Se_3_d5 @atom:N_1* @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:O_3w-N_2w_d2w-Se_3_d5 @atom:O_3* @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:O_1w-N_2w_d2w-Se_3_d5 @atom:O_1* @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:Fw-N_2w_d2w-Se_3_d5 @atom:F* @atom:N_2*_d2* @atom:Se_3_d5 @atom:* @dihedral:B_3-N_2w_d2w-In_3_d1 @atom:B_3 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Cl-N_2w_d2w-In_3_d1 @atom:Cl @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Br-N_2w_d2w-In_3_d1 @atom:Br @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:I-N_2w_d2w-In_3_d1 @atom:I @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Al_3_d1-N_2w_d2w-In_3_d1 @atom:Al_3_d1 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Al_3_d2-N_2w_d2w-In_3_d1 @atom:Al_3_d2 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Si_3-N_2w_d2w-In_3_d1 @atom:Si_3 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:P_3_d2-N_2w_d2w-In_3_d1 @atom:P_3_d2 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:P_3_d3-N_2w_d2w-In_3_d1 @atom:P_3_d3 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:P_3_d4-N_2w_d2w-In_3_d1 @atom:P_3_d4 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:S_3-N_2w_d2w-In_3_d1 @atom:S_3 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Ga_3-N_2w_d2w-In_3_d1 @atom:Ga_3 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-In_3_d1 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-In_3_d1 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-In_3_d1 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:As_3_d1-N_2w_d2w-In_3_d1 @atom:As_3_d1 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:As_3_d2-N_2w_d2w-In_3_d1 @atom:As_3_d2 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:As_3_d3-N_2w_d2w-In_3_d1 @atom:As_3_d3 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:As_3_d4-N_2w_d2w-In_3_d1 @atom:As_3_d4 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d1-N_2w_d2w-In_3_d1 @atom:Se_3_d1 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d2-N_2w_d2w-In_3_d1 @atom:Se_3_d2 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d3-N_2w_d2w-In_3_d1 @atom:Se_3_d3 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d5-N_2w_d2w-In_3_d1 @atom:Se_3_d5 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:In_3_d1-N_2w_d2w-In_3_d1 @atom:In_3_d1 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:In_3_d2-N_2w_d2w-In_3_d1 @atom:In_3_d2 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-In_3_d1 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-In_3_d1 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-In_3_d1 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-In_3_d1 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-In_3_d1 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d1-N_2w_d2w-In_3_d1 @atom:Te_3_d1 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d2-N_2w_d2w-In_3_d1 @atom:Te_3_d2 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d3-N_2w_d2w-In_3_d1 @atom:Te_3_d3 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d5-N_2w_d2w-In_3_d1 @atom:Te_3_d5 @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Na-N_2w_d2w-In_3_d1 @atom:Na @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Ca-N_2w_d2w-In_3_d1 @atom:Ca @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Fe-N_2w_d2w-In_3_d1 @atom:Fe @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Zn-N_2w_d2w-In_3_d1 @atom:Zn @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Hw-N_2w_d2w-In_3_d1 @atom:H* @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:C_3w-N_2w_d2w-In_3_d1 @atom:C_3* @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:C_1w-N_2w_d2w-In_3_d1 @atom:C_1* @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:N_3w-N_2w_d2w-In_3_d1 @atom:N_3* @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:N_1w-N_2w_d2w-In_3_d1 @atom:N_1* @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:O_3w-N_2w_d2w-In_3_d1 @atom:O_3* @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:O_1w-N_2w_d2w-In_3_d1 @atom:O_1* @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:Fw-N_2w_d2w-In_3_d1 @atom:F* @atom:N_2*_d2* @atom:In_3_d1 @atom:* @dihedral:B_3-N_2w_d2w-In_3_d2 @atom:B_3 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Cl-N_2w_d2w-In_3_d2 @atom:Cl @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Br-N_2w_d2w-In_3_d2 @atom:Br @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:I-N_2w_d2w-In_3_d2 @atom:I @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d2w-In_3_d2 @atom:Al_3_d1 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d2w-In_3_d2 @atom:Al_3_d2 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Si_3-N_2w_d2w-In_3_d2 @atom:Si_3 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d2w-In_3_d2 @atom:P_3_d2 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d2w-In_3_d2 @atom:P_3_d3 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d2w-In_3_d2 @atom:P_3_d4 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:S_3-N_2w_d2w-In_3_d2 @atom:S_3 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Ga_3-N_2w_d2w-In_3_d2 @atom:Ga_3 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-In_3_d2 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-In_3_d2 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-In_3_d2 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d2w-In_3_d2 @atom:As_3_d1 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d2w-In_3_d2 @atom:As_3_d2 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d2w-In_3_d2 @atom:As_3_d3 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d2w-In_3_d2 @atom:As_3_d4 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d2w-In_3_d2 @atom:Se_3_d1 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d2w-In_3_d2 @atom:Se_3_d2 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d2w-In_3_d2 @atom:Se_3_d3 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d2w-In_3_d2 @atom:Se_3_d5 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d2w-In_3_d2 @atom:In_3_d1 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d2w-In_3_d2 @atom:In_3_d2 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-In_3_d2 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-In_3_d2 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-In_3_d2 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-In_3_d2 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-In_3_d2 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d2w-In_3_d2 @atom:Te_3_d1 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d2w-In_3_d2 @atom:Te_3_d2 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d2w-In_3_d2 @atom:Te_3_d3 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d2w-In_3_d2 @atom:Te_3_d5 @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Na-N_2w_d2w-In_3_d2 @atom:Na @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Ca-N_2w_d2w-In_3_d2 @atom:Ca @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Fe-N_2w_d2w-In_3_d2 @atom:Fe @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Zn-N_2w_d2w-In_3_d2 @atom:Zn @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Hw-N_2w_d2w-In_3_d2 @atom:H* @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:C_3w-N_2w_d2w-In_3_d2 @atom:C_3* @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:C_1w-N_2w_d2w-In_3_d2 @atom:C_1* @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:N_3w-N_2w_d2w-In_3_d2 @atom:N_3* @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:N_1w-N_2w_d2w-In_3_d2 @atom:N_1* @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:O_3w-N_2w_d2w-In_3_d2 @atom:O_3* @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:O_1w-N_2w_d2w-In_3_d2 @atom:O_1* @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:Fw-N_2w_d2w-In_3_d2 @atom:F* @atom:N_2*_d2* @atom:In_3_d2 @atom:* @dihedral:B_3-N_2w_d2w-Sn_3_d2 @atom:B_3 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Cl-N_2w_d2w-Sn_3_d2 @atom:Cl @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Br-N_2w_d2w-Sn_3_d2 @atom:Br @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:I-N_2w_d2w-Sn_3_d2 @atom:I @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Sn_3_d2 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Sn_3_d2 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Si_3-N_2w_d2w-Sn_3_d2 @atom:Si_3 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d2w-Sn_3_d2 @atom:P_3_d2 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d2w-Sn_3_d2 @atom:P_3_d3 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d2w-Sn_3_d2 @atom:P_3_d4 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:S_3-N_2w_d2w-Sn_3_d2 @atom:S_3 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Ga_3-N_2w_d2w-Sn_3_d2 @atom:Ga_3 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Sn_3_d2 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Sn_3_d2 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Sn_3_d2 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d2w-Sn_3_d2 @atom:As_3_d1 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d2w-Sn_3_d2 @atom:As_3_d2 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d2w-Sn_3_d2 @atom:As_3_d3 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d2w-Sn_3_d2 @atom:As_3_d4 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Sn_3_d2 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Sn_3_d2 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Sn_3_d2 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Sn_3_d2 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d2w-Sn_3_d2 @atom:In_3_d1 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d2w-Sn_3_d2 @atom:In_3_d2 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Sn_3_d2 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Sn_3_d2 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Sn_3_d2 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Sn_3_d2 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Sn_3_d2 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Sn_3_d2 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Sn_3_d2 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Sn_3_d2 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Sn_3_d2 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Na-N_2w_d2w-Sn_3_d2 @atom:Na @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Ca-N_2w_d2w-Sn_3_d2 @atom:Ca @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Fe-N_2w_d2w-Sn_3_d2 @atom:Fe @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Zn-N_2w_d2w-Sn_3_d2 @atom:Zn @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Hw-N_2w_d2w-Sn_3_d2 @atom:H* @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:C_3w-N_2w_d2w-Sn_3_d2 @atom:C_3* @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:C_1w-N_2w_d2w-Sn_3_d2 @atom:C_1* @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:N_3w-N_2w_d2w-Sn_3_d2 @atom:N_3* @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:N_1w-N_2w_d2w-Sn_3_d2 @atom:N_1* @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:O_3w-N_2w_d2w-Sn_3_d2 @atom:O_3* @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:O_1w-N_2w_d2w-Sn_3_d2 @atom:O_1* @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:Fw-N_2w_d2w-Sn_3_d2 @atom:F* @atom:N_2*_d2* @atom:Sn_3_d2 @atom:* @dihedral:B_3-N_2w_d2w-Sn_3_d3 @atom:B_3 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Cl-N_2w_d2w-Sn_3_d3 @atom:Cl @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Br-N_2w_d2w-Sn_3_d3 @atom:Br @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:I-N_2w_d2w-Sn_3_d3 @atom:I @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Sn_3_d3 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Sn_3_d3 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Si_3-N_2w_d2w-Sn_3_d3 @atom:Si_3 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d2-N_2w_d2w-Sn_3_d3 @atom:P_3_d2 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d3-N_2w_d2w-Sn_3_d3 @atom:P_3_d3 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d4-N_2w_d2w-Sn_3_d3 @atom:P_3_d4 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:S_3-N_2w_d2w-Sn_3_d3 @atom:S_3 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Ga_3-N_2w_d2w-Sn_3_d3 @atom:Ga_3 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Sn_3_d3 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Sn_3_d3 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Sn_3_d3 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d1-N_2w_d2w-Sn_3_d3 @atom:As_3_d1 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d2-N_2w_d2w-Sn_3_d3 @atom:As_3_d2 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d3-N_2w_d2w-Sn_3_d3 @atom:As_3_d3 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d4-N_2w_d2w-Sn_3_d3 @atom:As_3_d4 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Sn_3_d3 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Sn_3_d3 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Sn_3_d3 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Sn_3_d3 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d1-N_2w_d2w-Sn_3_d3 @atom:In_3_d1 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d2-N_2w_d2w-Sn_3_d3 @atom:In_3_d2 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Sn_3_d3 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Sn_3_d3 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Sn_3_d3 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Sn_3_d3 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Sn_3_d3 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Sn_3_d3 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Sn_3_d3 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Sn_3_d3 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Sn_3_d3 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Na-N_2w_d2w-Sn_3_d3 @atom:Na @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Ca-N_2w_d2w-Sn_3_d3 @atom:Ca @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Fe-N_2w_d2w-Sn_3_d3 @atom:Fe @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Zn-N_2w_d2w-Sn_3_d3 @atom:Zn @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Hw-N_2w_d2w-Sn_3_d3 @atom:H* @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:C_3w-N_2w_d2w-Sn_3_d3 @atom:C_3* @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:C_1w-N_2w_d2w-Sn_3_d3 @atom:C_1* @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:N_3w-N_2w_d2w-Sn_3_d3 @atom:N_3* @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:N_1w-N_2w_d2w-Sn_3_d3 @atom:N_1* @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:O_3w-N_2w_d2w-Sn_3_d3 @atom:O_3* @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:O_1w-N_2w_d2w-Sn_3_d3 @atom:O_1* @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:Fw-N_2w_d2w-Sn_3_d3 @atom:F* @atom:N_2*_d2* @atom:Sn_3_d3 @atom:* @dihedral:B_3-N_2w_d2w-Sb_3_d2 @atom:B_3 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Cl-N_2w_d2w-Sb_3_d2 @atom:Cl @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Br-N_2w_d2w-Sb_3_d2 @atom:Br @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:I-N_2w_d2w-Sb_3_d2 @atom:I @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Sb_3_d2 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Sb_3_d2 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Si_3-N_2w_d2w-Sb_3_d2 @atom:Si_3 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d2w-Sb_3_d2 @atom:P_3_d2 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d2w-Sb_3_d2 @atom:P_3_d3 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d2w-Sb_3_d2 @atom:P_3_d4 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:S_3-N_2w_d2w-Sb_3_d2 @atom:S_3 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Ga_3-N_2w_d2w-Sb_3_d2 @atom:Ga_3 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Sb_3_d2 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Sb_3_d2 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Sb_3_d2 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d2w-Sb_3_d2 @atom:As_3_d1 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d2w-Sb_3_d2 @atom:As_3_d2 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d2w-Sb_3_d2 @atom:As_3_d3 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d2w-Sb_3_d2 @atom:As_3_d4 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Sb_3_d2 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Sb_3_d2 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Sb_3_d2 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Sb_3_d2 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d2w-Sb_3_d2 @atom:In_3_d1 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d2w-Sb_3_d2 @atom:In_3_d2 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Sb_3_d2 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Sb_3_d2 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Sb_3_d2 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Sb_3_d2 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Sb_3_d2 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Sb_3_d2 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Sb_3_d2 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Sb_3_d2 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Sb_3_d2 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Na-N_2w_d2w-Sb_3_d2 @atom:Na @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Ca-N_2w_d2w-Sb_3_d2 @atom:Ca @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Fe-N_2w_d2w-Sb_3_d2 @atom:Fe @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Zn-N_2w_d2w-Sb_3_d2 @atom:Zn @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Hw-N_2w_d2w-Sb_3_d2 @atom:H* @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:C_3w-N_2w_d2w-Sb_3_d2 @atom:C_3* @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:C_1w-N_2w_d2w-Sb_3_d2 @atom:C_1* @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:N_3w-N_2w_d2w-Sb_3_d2 @atom:N_3* @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:N_1w-N_2w_d2w-Sb_3_d2 @atom:N_1* @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:O_3w-N_2w_d2w-Sb_3_d2 @atom:O_3* @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:O_1w-N_2w_d2w-Sb_3_d2 @atom:O_1* @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:Fw-N_2w_d2w-Sb_3_d2 @atom:F* @atom:N_2*_d2* @atom:Sb_3_d2 @atom:* @dihedral:B_3-N_2w_d2w-Sb_3_d3 @atom:B_3 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Cl-N_2w_d2w-Sb_3_d3 @atom:Cl @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Br-N_2w_d2w-Sb_3_d3 @atom:Br @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:I-N_2w_d2w-Sb_3_d3 @atom:I @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Sb_3_d3 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Sb_3_d3 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Si_3-N_2w_d2w-Sb_3_d3 @atom:Si_3 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d2-N_2w_d2w-Sb_3_d3 @atom:P_3_d2 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d3-N_2w_d2w-Sb_3_d3 @atom:P_3_d3 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d4-N_2w_d2w-Sb_3_d3 @atom:P_3_d4 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:S_3-N_2w_d2w-Sb_3_d3 @atom:S_3 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Ga_3-N_2w_d2w-Sb_3_d3 @atom:Ga_3 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Sb_3_d3 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Sb_3_d3 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Sb_3_d3 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d1-N_2w_d2w-Sb_3_d3 @atom:As_3_d1 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d2-N_2w_d2w-Sb_3_d3 @atom:As_3_d2 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d3-N_2w_d2w-Sb_3_d3 @atom:As_3_d3 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d4-N_2w_d2w-Sb_3_d3 @atom:As_3_d4 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Sb_3_d3 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Sb_3_d3 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Sb_3_d3 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Sb_3_d3 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d1-N_2w_d2w-Sb_3_d3 @atom:In_3_d1 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d2-N_2w_d2w-Sb_3_d3 @atom:In_3_d2 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Sb_3_d3 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Sb_3_d3 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Sb_3_d3 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Sb_3_d3 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Sb_3_d3 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Sb_3_d3 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Sb_3_d3 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Sb_3_d3 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Sb_3_d3 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Na-N_2w_d2w-Sb_3_d3 @atom:Na @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Ca-N_2w_d2w-Sb_3_d3 @atom:Ca @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Fe-N_2w_d2w-Sb_3_d3 @atom:Fe @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Zn-N_2w_d2w-Sb_3_d3 @atom:Zn @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Hw-N_2w_d2w-Sb_3_d3 @atom:H* @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:C_3w-N_2w_d2w-Sb_3_d3 @atom:C_3* @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:C_1w-N_2w_d2w-Sb_3_d3 @atom:C_1* @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:N_3w-N_2w_d2w-Sb_3_d3 @atom:N_3* @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:N_1w-N_2w_d2w-Sb_3_d3 @atom:N_1* @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:O_3w-N_2w_d2w-Sb_3_d3 @atom:O_3* @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:O_1w-N_2w_d2w-Sb_3_d3 @atom:O_1* @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:Fw-N_2w_d2w-Sb_3_d3 @atom:F* @atom:N_2*_d2* @atom:Sb_3_d3 @atom:* @dihedral:B_3-N_2w_d2w-Sb_3_d4 @atom:B_3 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Cl-N_2w_d2w-Sb_3_d4 @atom:Cl @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Br-N_2w_d2w-Sb_3_d4 @atom:Br @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:I-N_2w_d2w-Sb_3_d4 @atom:I @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Sb_3_d4 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Sb_3_d4 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Si_3-N_2w_d2w-Sb_3_d4 @atom:Si_3 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d2-N_2w_d2w-Sb_3_d4 @atom:P_3_d2 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d3-N_2w_d2w-Sb_3_d4 @atom:P_3_d3 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d4-N_2w_d2w-Sb_3_d4 @atom:P_3_d4 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:S_3-N_2w_d2w-Sb_3_d4 @atom:S_3 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Ga_3-N_2w_d2w-Sb_3_d4 @atom:Ga_3 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Sb_3_d4 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Sb_3_d4 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Sb_3_d4 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d1-N_2w_d2w-Sb_3_d4 @atom:As_3_d1 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d2-N_2w_d2w-Sb_3_d4 @atom:As_3_d2 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d3-N_2w_d2w-Sb_3_d4 @atom:As_3_d3 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d4-N_2w_d2w-Sb_3_d4 @atom:As_3_d4 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Sb_3_d4 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Sb_3_d4 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Sb_3_d4 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Sb_3_d4 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d1-N_2w_d2w-Sb_3_d4 @atom:In_3_d1 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d2-N_2w_d2w-Sb_3_d4 @atom:In_3_d2 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Sb_3_d4 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Sb_3_d4 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Sb_3_d4 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Sb_3_d4 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Sb_3_d4 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Sb_3_d4 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Sb_3_d4 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Sb_3_d4 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Sb_3_d4 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Na-N_2w_d2w-Sb_3_d4 @atom:Na @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Ca-N_2w_d2w-Sb_3_d4 @atom:Ca @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Fe-N_2w_d2w-Sb_3_d4 @atom:Fe @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Zn-N_2w_d2w-Sb_3_d4 @atom:Zn @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Hw-N_2w_d2w-Sb_3_d4 @atom:H* @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:C_3w-N_2w_d2w-Sb_3_d4 @atom:C_3* @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:C_1w-N_2w_d2w-Sb_3_d4 @atom:C_1* @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:N_3w-N_2w_d2w-Sb_3_d4 @atom:N_3* @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:N_1w-N_2w_d2w-Sb_3_d4 @atom:N_1* @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:O_3w-N_2w_d2w-Sb_3_d4 @atom:O_3* @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:O_1w-N_2w_d2w-Sb_3_d4 @atom:O_1* @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:Fw-N_2w_d2w-Sb_3_d4 @atom:F* @atom:N_2*_d2* @atom:Sb_3_d4 @atom:* @dihedral:B_3-N_2w_d2w-Te_3_d1 @atom:B_3 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Cl-N_2w_d2w-Te_3_d1 @atom:Cl @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Br-N_2w_d2w-Te_3_d1 @atom:Br @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:I-N_2w_d2w-Te_3_d1 @atom:I @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Te_3_d1 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Te_3_d1 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Si_3-N_2w_d2w-Te_3_d1 @atom:Si_3 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:P_3_d2-N_2w_d2w-Te_3_d1 @atom:P_3_d2 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:P_3_d3-N_2w_d2w-Te_3_d1 @atom:P_3_d3 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:P_3_d4-N_2w_d2w-Te_3_d1 @atom:P_3_d4 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:S_3-N_2w_d2w-Te_3_d1 @atom:S_3 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Ga_3-N_2w_d2w-Te_3_d1 @atom:Ga_3 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Te_3_d1 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Te_3_d1 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Te_3_d1 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d1-N_2w_d2w-Te_3_d1 @atom:As_3_d1 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d2-N_2w_d2w-Te_3_d1 @atom:As_3_d2 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d3-N_2w_d2w-Te_3_d1 @atom:As_3_d3 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d4-N_2w_d2w-Te_3_d1 @atom:As_3_d4 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Te_3_d1 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Te_3_d1 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Te_3_d1 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Te_3_d1 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:In_3_d1-N_2w_d2w-Te_3_d1 @atom:In_3_d1 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:In_3_d2-N_2w_d2w-Te_3_d1 @atom:In_3_d2 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Te_3_d1 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Te_3_d1 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Te_3_d1 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Te_3_d1 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Te_3_d1 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Te_3_d1 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Te_3_d1 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Te_3_d1 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Te_3_d1 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Na-N_2w_d2w-Te_3_d1 @atom:Na @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Ca-N_2w_d2w-Te_3_d1 @atom:Ca @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Fe-N_2w_d2w-Te_3_d1 @atom:Fe @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Zn-N_2w_d2w-Te_3_d1 @atom:Zn @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Hw-N_2w_d2w-Te_3_d1 @atom:H* @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:C_3w-N_2w_d2w-Te_3_d1 @atom:C_3* @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:C_1w-N_2w_d2w-Te_3_d1 @atom:C_1* @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:N_3w-N_2w_d2w-Te_3_d1 @atom:N_3* @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:N_1w-N_2w_d2w-Te_3_d1 @atom:N_1* @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:O_3w-N_2w_d2w-Te_3_d1 @atom:O_3* @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:O_1w-N_2w_d2w-Te_3_d1 @atom:O_1* @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:Fw-N_2w_d2w-Te_3_d1 @atom:F* @atom:N_2*_d2* @atom:Te_3_d1 @atom:* @dihedral:B_3-N_2w_d2w-Te_3_d2 @atom:B_3 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Cl-N_2w_d2w-Te_3_d2 @atom:Cl @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Br-N_2w_d2w-Te_3_d2 @atom:Br @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:I-N_2w_d2w-Te_3_d2 @atom:I @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Te_3_d2 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Te_3_d2 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Si_3-N_2w_d2w-Te_3_d2 @atom:Si_3 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:P_3_d2-N_2w_d2w-Te_3_d2 @atom:P_3_d2 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:P_3_d3-N_2w_d2w-Te_3_d2 @atom:P_3_d3 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:P_3_d4-N_2w_d2w-Te_3_d2 @atom:P_3_d4 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:S_3-N_2w_d2w-Te_3_d2 @atom:S_3 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Ga_3-N_2w_d2w-Te_3_d2 @atom:Ga_3 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Te_3_d2 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Te_3_d2 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Te_3_d2 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d1-N_2w_d2w-Te_3_d2 @atom:As_3_d1 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d2-N_2w_d2w-Te_3_d2 @atom:As_3_d2 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d3-N_2w_d2w-Te_3_d2 @atom:As_3_d3 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d4-N_2w_d2w-Te_3_d2 @atom:As_3_d4 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Te_3_d2 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Te_3_d2 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Te_3_d2 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Te_3_d2 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:In_3_d1-N_2w_d2w-Te_3_d2 @atom:In_3_d1 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:In_3_d2-N_2w_d2w-Te_3_d2 @atom:In_3_d2 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Te_3_d2 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Te_3_d2 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Te_3_d2 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Te_3_d2 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Te_3_d2 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Te_3_d2 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Te_3_d2 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Te_3_d2 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Te_3_d2 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Na-N_2w_d2w-Te_3_d2 @atom:Na @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Ca-N_2w_d2w-Te_3_d2 @atom:Ca @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Fe-N_2w_d2w-Te_3_d2 @atom:Fe @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Zn-N_2w_d2w-Te_3_d2 @atom:Zn @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Hw-N_2w_d2w-Te_3_d2 @atom:H* @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:C_3w-N_2w_d2w-Te_3_d2 @atom:C_3* @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:C_1w-N_2w_d2w-Te_3_d2 @atom:C_1* @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:N_3w-N_2w_d2w-Te_3_d2 @atom:N_3* @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:N_1w-N_2w_d2w-Te_3_d2 @atom:N_1* @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:O_3w-N_2w_d2w-Te_3_d2 @atom:O_3* @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:O_1w-N_2w_d2w-Te_3_d2 @atom:O_1* @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:Fw-N_2w_d2w-Te_3_d2 @atom:F* @atom:N_2*_d2* @atom:Te_3_d2 @atom:* @dihedral:B_3-N_2w_d2w-Te_3_d3 @atom:B_3 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Cl-N_2w_d2w-Te_3_d3 @atom:Cl @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Br-N_2w_d2w-Te_3_d3 @atom:Br @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:I-N_2w_d2w-Te_3_d3 @atom:I @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Te_3_d3 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Te_3_d3 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Si_3-N_2w_d2w-Te_3_d3 @atom:Si_3 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:P_3_d2-N_2w_d2w-Te_3_d3 @atom:P_3_d2 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:P_3_d3-N_2w_d2w-Te_3_d3 @atom:P_3_d3 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:P_3_d4-N_2w_d2w-Te_3_d3 @atom:P_3_d4 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:S_3-N_2w_d2w-Te_3_d3 @atom:S_3 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Ga_3-N_2w_d2w-Te_3_d3 @atom:Ga_3 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Te_3_d3 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Te_3_d3 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Te_3_d3 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d1-N_2w_d2w-Te_3_d3 @atom:As_3_d1 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d2-N_2w_d2w-Te_3_d3 @atom:As_3_d2 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d3-N_2w_d2w-Te_3_d3 @atom:As_3_d3 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d4-N_2w_d2w-Te_3_d3 @atom:As_3_d4 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Te_3_d3 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Te_3_d3 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Te_3_d3 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Te_3_d3 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:In_3_d1-N_2w_d2w-Te_3_d3 @atom:In_3_d1 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:In_3_d2-N_2w_d2w-Te_3_d3 @atom:In_3_d2 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Te_3_d3 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Te_3_d3 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Te_3_d3 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Te_3_d3 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Te_3_d3 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Te_3_d3 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Te_3_d3 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Te_3_d3 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Te_3_d3 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Na-N_2w_d2w-Te_3_d3 @atom:Na @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Ca-N_2w_d2w-Te_3_d3 @atom:Ca @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Fe-N_2w_d2w-Te_3_d3 @atom:Fe @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Zn-N_2w_d2w-Te_3_d3 @atom:Zn @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Hw-N_2w_d2w-Te_3_d3 @atom:H* @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:C_3w-N_2w_d2w-Te_3_d3 @atom:C_3* @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:C_1w-N_2w_d2w-Te_3_d3 @atom:C_1* @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:N_3w-N_2w_d2w-Te_3_d3 @atom:N_3* @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:N_1w-N_2w_d2w-Te_3_d3 @atom:N_1* @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:O_3w-N_2w_d2w-Te_3_d3 @atom:O_3* @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:O_1w-N_2w_d2w-Te_3_d3 @atom:O_1* @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:Fw-N_2w_d2w-Te_3_d3 @atom:F* @atom:N_2*_d2* @atom:Te_3_d3 @atom:* @dihedral:B_3-N_2w_d2w-Te_3_d5 @atom:B_3 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Cl-N_2w_d2w-Te_3_d5 @atom:Cl @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Br-N_2w_d2w-Te_3_d5 @atom:Br @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:I-N_2w_d2w-Te_3_d5 @atom:I @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d1-N_2w_d2w-Te_3_d5 @atom:Al_3_d1 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d2-N_2w_d2w-Te_3_d5 @atom:Al_3_d2 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Si_3-N_2w_d2w-Te_3_d5 @atom:Si_3 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:P_3_d2-N_2w_d2w-Te_3_d5 @atom:P_3_d2 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:P_3_d3-N_2w_d2w-Te_3_d5 @atom:P_3_d3 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:P_3_d4-N_2w_d2w-Te_3_d5 @atom:P_3_d4 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:S_3-N_2w_d2w-Te_3_d5 @atom:S_3 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Ga_3-N_2w_d2w-Te_3_d5 @atom:Ga_3 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d1-N_2w_d2w-Te_3_d5 @atom:Ge_3_d1 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d2-N_2w_d2w-Te_3_d5 @atom:Ge_3_d2 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d3-N_2w_d2w-Te_3_d5 @atom:Ge_3_d3 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d1-N_2w_d2w-Te_3_d5 @atom:As_3_d1 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d2-N_2w_d2w-Te_3_d5 @atom:As_3_d2 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d3-N_2w_d2w-Te_3_d5 @atom:As_3_d3 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d4-N_2w_d2w-Te_3_d5 @atom:As_3_d4 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d1-N_2w_d2w-Te_3_d5 @atom:Se_3_d1 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d2-N_2w_d2w-Te_3_d5 @atom:Se_3_d2 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d3-N_2w_d2w-Te_3_d5 @atom:Se_3_d3 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d5-N_2w_d2w-Te_3_d5 @atom:Se_3_d5 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:In_3_d1-N_2w_d2w-Te_3_d5 @atom:In_3_d1 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:In_3_d2-N_2w_d2w-Te_3_d5 @atom:In_3_d2 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d2-N_2w_d2w-Te_3_d5 @atom:Sn_3_d2 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d3-N_2w_d2w-Te_3_d5 @atom:Sn_3_d3 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d2-N_2w_d2w-Te_3_d5 @atom:Sb_3_d2 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d3-N_2w_d2w-Te_3_d5 @atom:Sb_3_d3 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d4-N_2w_d2w-Te_3_d5 @atom:Sb_3_d4 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d1-N_2w_d2w-Te_3_d5 @atom:Te_3_d1 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d2-N_2w_d2w-Te_3_d5 @atom:Te_3_d2 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d3-N_2w_d2w-Te_3_d5 @atom:Te_3_d3 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d5-N_2w_d2w-Te_3_d5 @atom:Te_3_d5 @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Na-N_2w_d2w-Te_3_d5 @atom:Na @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Ca-N_2w_d2w-Te_3_d5 @atom:Ca @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Fe-N_2w_d2w-Te_3_d5 @atom:Fe @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Zn-N_2w_d2w-Te_3_d5 @atom:Zn @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Hw-N_2w_d2w-Te_3_d5 @atom:H* @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:C_3w-N_2w_d2w-Te_3_d5 @atom:C_3* @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:C_1w-N_2w_d2w-Te_3_d5 @atom:C_1* @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:N_3w-N_2w_d2w-Te_3_d5 @atom:N_3* @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:N_1w-N_2w_d2w-Te_3_d5 @atom:N_1* @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:O_3w-N_2w_d2w-Te_3_d5 @atom:O_3* @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:O_1w-N_2w_d2w-Te_3_d5 @atom:O_1* @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:Fw-N_2w_d2w-Te_3_d5 @atom:F* @atom:N_2*_d2* @atom:Te_3_d5 @atom:* @dihedral:B_3-N_2w_d2w-C_3w @atom:B_3 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Cl-N_2w_d2w-C_3w @atom:Cl @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Br-N_2w_d2w-C_3w @atom:Br @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:I-N_2w_d2w-C_3w @atom:I @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Al_3_d1-N_2w_d2w-C_3w @atom:Al_3_d1 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Al_3_d2-N_2w_d2w-C_3w @atom:Al_3_d2 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Si_3-N_2w_d2w-C_3w @atom:Si_3 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:P_3_d2-N_2w_d2w-C_3w @atom:P_3_d2 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:P_3_d3-N_2w_d2w-C_3w @atom:P_3_d3 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:P_3_d4-N_2w_d2w-C_3w @atom:P_3_d4 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:S_3-N_2w_d2w-C_3w @atom:S_3 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Ga_3-N_2w_d2w-C_3w @atom:Ga_3 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Ge_3_d1-N_2w_d2w-C_3w @atom:Ge_3_d1 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Ge_3_d2-N_2w_d2w-C_3w @atom:Ge_3_d2 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Ge_3_d3-N_2w_d2w-C_3w @atom:Ge_3_d3 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:As_3_d1-N_2w_d2w-C_3w @atom:As_3_d1 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:As_3_d2-N_2w_d2w-C_3w @atom:As_3_d2 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:As_3_d3-N_2w_d2w-C_3w @atom:As_3_d3 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:As_3_d4-N_2w_d2w-C_3w @atom:As_3_d4 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Se_3_d1-N_2w_d2w-C_3w @atom:Se_3_d1 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Se_3_d2-N_2w_d2w-C_3w @atom:Se_3_d2 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Se_3_d3-N_2w_d2w-C_3w @atom:Se_3_d3 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Se_3_d5-N_2w_d2w-C_3w @atom:Se_3_d5 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:In_3_d1-N_2w_d2w-C_3w @atom:In_3_d1 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:In_3_d2-N_2w_d2w-C_3w @atom:In_3_d2 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Sn_3_d2-N_2w_d2w-C_3w @atom:Sn_3_d2 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Sn_3_d3-N_2w_d2w-C_3w @atom:Sn_3_d3 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Sb_3_d2-N_2w_d2w-C_3w @atom:Sb_3_d2 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Sb_3_d3-N_2w_d2w-C_3w @atom:Sb_3_d3 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Sb_3_d4-N_2w_d2w-C_3w @atom:Sb_3_d4 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Te_3_d1-N_2w_d2w-C_3w @atom:Te_3_d1 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Te_3_d2-N_2w_d2w-C_3w @atom:Te_3_d2 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Te_3_d3-N_2w_d2w-C_3w @atom:Te_3_d3 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Te_3_d5-N_2w_d2w-C_3w @atom:Te_3_d5 @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Na-N_2w_d2w-C_3w @atom:Na @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Ca-N_2w_d2w-C_3w @atom:Ca @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Fe-N_2w_d2w-C_3w @atom:Fe @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Zn-N_2w_d2w-C_3w @atom:Zn @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Hw-N_2w_d2w-C_3w @atom:H* @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:C_3w-N_2w_d2w-C_3w @atom:C_3* @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:C_1w-N_2w_d2w-C_3w @atom:C_1* @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:N_3w-N_2w_d2w-C_3w @atom:N_3* @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:N_1w-N_2w_d2w-C_3w @atom:N_1* @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:O_3w-N_2w_d2w-C_3w @atom:O_3* @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:O_1w-N_2w_d2w-C_3w @atom:O_1* @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:Fw-N_2w_d2w-C_3w @atom:F* @atom:N_2*_d2* @atom:C_3* @atom:* @dihedral:B_3-N_2w_d2w-N_3w @atom:B_3 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Cl-N_2w_d2w-N_3w @atom:Cl @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Br-N_2w_d2w-N_3w @atom:Br @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:I-N_2w_d2w-N_3w @atom:I @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Al_3_d1-N_2w_d2w-N_3w @atom:Al_3_d1 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Al_3_d2-N_2w_d2w-N_3w @atom:Al_3_d2 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Si_3-N_2w_d2w-N_3w @atom:Si_3 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:P_3_d2-N_2w_d2w-N_3w @atom:P_3_d2 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:P_3_d3-N_2w_d2w-N_3w @atom:P_3_d3 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:P_3_d4-N_2w_d2w-N_3w @atom:P_3_d4 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:S_3-N_2w_d2w-N_3w @atom:S_3 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Ga_3-N_2w_d2w-N_3w @atom:Ga_3 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Ge_3_d1-N_2w_d2w-N_3w @atom:Ge_3_d1 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Ge_3_d2-N_2w_d2w-N_3w @atom:Ge_3_d2 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Ge_3_d3-N_2w_d2w-N_3w @atom:Ge_3_d3 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:As_3_d1-N_2w_d2w-N_3w @atom:As_3_d1 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:As_3_d2-N_2w_d2w-N_3w @atom:As_3_d2 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:As_3_d3-N_2w_d2w-N_3w @atom:As_3_d3 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:As_3_d4-N_2w_d2w-N_3w @atom:As_3_d4 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Se_3_d1-N_2w_d2w-N_3w @atom:Se_3_d1 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Se_3_d2-N_2w_d2w-N_3w @atom:Se_3_d2 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Se_3_d3-N_2w_d2w-N_3w @atom:Se_3_d3 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Se_3_d5-N_2w_d2w-N_3w @atom:Se_3_d5 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:In_3_d1-N_2w_d2w-N_3w @atom:In_3_d1 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:In_3_d2-N_2w_d2w-N_3w @atom:In_3_d2 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Sn_3_d2-N_2w_d2w-N_3w @atom:Sn_3_d2 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Sn_3_d3-N_2w_d2w-N_3w @atom:Sn_3_d3 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Sb_3_d2-N_2w_d2w-N_3w @atom:Sb_3_d2 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Sb_3_d3-N_2w_d2w-N_3w @atom:Sb_3_d3 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Sb_3_d4-N_2w_d2w-N_3w @atom:Sb_3_d4 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Te_3_d1-N_2w_d2w-N_3w @atom:Te_3_d1 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Te_3_d2-N_2w_d2w-N_3w @atom:Te_3_d2 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Te_3_d3-N_2w_d2w-N_3w @atom:Te_3_d3 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Te_3_d5-N_2w_d2w-N_3w @atom:Te_3_d5 @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Na-N_2w_d2w-N_3w @atom:Na @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Ca-N_2w_d2w-N_3w @atom:Ca @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Fe-N_2w_d2w-N_3w @atom:Fe @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Zn-N_2w_d2w-N_3w @atom:Zn @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Hw-N_2w_d2w-N_3w @atom:H* @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:C_3w-N_2w_d2w-N_3w @atom:C_3* @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:C_1w-N_2w_d2w-N_3w @atom:C_1* @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:N_3w-N_2w_d2w-N_3w @atom:N_3* @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:N_1w-N_2w_d2w-N_3w @atom:N_1* @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:O_3w-N_2w_d2w-N_3w @atom:O_3* @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:O_1w-N_2w_d2w-N_3w @atom:O_1* @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:Fw-N_2w_d2w-N_3w @atom:F* @atom:N_2*_d2* @atom:N_3* @atom:* @dihedral:B_3-N_2w_d2w-O_3w @atom:B_3 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Cl-N_2w_d2w-O_3w @atom:Cl @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Br-N_2w_d2w-O_3w @atom:Br @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:I-N_2w_d2w-O_3w @atom:I @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Al_3_d1-N_2w_d2w-O_3w @atom:Al_3_d1 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Al_3_d2-N_2w_d2w-O_3w @atom:Al_3_d2 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Si_3-N_2w_d2w-O_3w @atom:Si_3 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:P_3_d2-N_2w_d2w-O_3w @atom:P_3_d2 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:P_3_d3-N_2w_d2w-O_3w @atom:P_3_d3 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:P_3_d4-N_2w_d2w-O_3w @atom:P_3_d4 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:S_3-N_2w_d2w-O_3w @atom:S_3 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Ga_3-N_2w_d2w-O_3w @atom:Ga_3 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Ge_3_d1-N_2w_d2w-O_3w @atom:Ge_3_d1 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Ge_3_d2-N_2w_d2w-O_3w @atom:Ge_3_d2 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Ge_3_d3-N_2w_d2w-O_3w @atom:Ge_3_d3 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:As_3_d1-N_2w_d2w-O_3w @atom:As_3_d1 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:As_3_d2-N_2w_d2w-O_3w @atom:As_3_d2 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:As_3_d3-N_2w_d2w-O_3w @atom:As_3_d3 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:As_3_d4-N_2w_d2w-O_3w @atom:As_3_d4 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Se_3_d1-N_2w_d2w-O_3w @atom:Se_3_d1 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Se_3_d2-N_2w_d2w-O_3w @atom:Se_3_d2 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Se_3_d3-N_2w_d2w-O_3w @atom:Se_3_d3 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Se_3_d5-N_2w_d2w-O_3w @atom:Se_3_d5 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:In_3_d1-N_2w_d2w-O_3w @atom:In_3_d1 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:In_3_d2-N_2w_d2w-O_3w @atom:In_3_d2 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Sn_3_d2-N_2w_d2w-O_3w @atom:Sn_3_d2 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Sn_3_d3-N_2w_d2w-O_3w @atom:Sn_3_d3 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Sb_3_d2-N_2w_d2w-O_3w @atom:Sb_3_d2 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Sb_3_d3-N_2w_d2w-O_3w @atom:Sb_3_d3 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Sb_3_d4-N_2w_d2w-O_3w @atom:Sb_3_d4 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Te_3_d1-N_2w_d2w-O_3w @atom:Te_3_d1 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Te_3_d2-N_2w_d2w-O_3w @atom:Te_3_d2 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Te_3_d3-N_2w_d2w-O_3w @atom:Te_3_d3 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Te_3_d5-N_2w_d2w-O_3w @atom:Te_3_d5 @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Na-N_2w_d2w-O_3w @atom:Na @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Ca-N_2w_d2w-O_3w @atom:Ca @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Fe-N_2w_d2w-O_3w @atom:Fe @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Zn-N_2w_d2w-O_3w @atom:Zn @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Hw-N_2w_d2w-O_3w @atom:H* @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:C_3w-N_2w_d2w-O_3w @atom:C_3* @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:C_1w-N_2w_d2w-O_3w @atom:C_1* @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:N_3w-N_2w_d2w-O_3w @atom:N_3* @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:N_1w-N_2w_d2w-O_3w @atom:N_1* @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:O_3w-N_2w_d2w-O_3w @atom:O_3* @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:O_1w-N_2w_d2w-O_3w @atom:O_1* @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:Fw-N_2w_d2w-O_3w @atom:F* @atom:N_2*_d2* @atom:O_3* @atom:* @dihedral:B_3-O_2w-B_3 @atom:B_3 @atom:O_2* @atom:B_3 @atom:* @dihedral:Cl-O_2w-B_3 @atom:Cl @atom:O_2* @atom:B_3 @atom:* @dihedral:Br-O_2w-B_3 @atom:Br @atom:O_2* @atom:B_3 @atom:* @dihedral:I-O_2w-B_3 @atom:I @atom:O_2* @atom:B_3 @atom:* @dihedral:Al_3_d1-O_2w-B_3 @atom:Al_3_d1 @atom:O_2* @atom:B_3 @atom:* @dihedral:Al_3_d2-O_2w-B_3 @atom:Al_3_d2 @atom:O_2* @atom:B_3 @atom:* @dihedral:Si_3-O_2w-B_3 @atom:Si_3 @atom:O_2* @atom:B_3 @atom:* @dihedral:P_3_d2-O_2w-B_3 @atom:P_3_d2 @atom:O_2* @atom:B_3 @atom:* @dihedral:P_3_d3-O_2w-B_3 @atom:P_3_d3 @atom:O_2* @atom:B_3 @atom:* @dihedral:P_3_d4-O_2w-B_3 @atom:P_3_d4 @atom:O_2* @atom:B_3 @atom:* @dihedral:S_3-O_2w-B_3 @atom:S_3 @atom:O_2* @atom:B_3 @atom:* @dihedral:Ga_3-O_2w-B_3 @atom:Ga_3 @atom:O_2* @atom:B_3 @atom:* @dihedral:Ge_3_d1-O_2w-B_3 @atom:Ge_3_d1 @atom:O_2* @atom:B_3 @atom:* @dihedral:Ge_3_d2-O_2w-B_3 @atom:Ge_3_d2 @atom:O_2* @atom:B_3 @atom:* @dihedral:Ge_3_d3-O_2w-B_3 @atom:Ge_3_d3 @atom:O_2* @atom:B_3 @atom:* @dihedral:As_3_d1-O_2w-B_3 @atom:As_3_d1 @atom:O_2* @atom:B_3 @atom:* @dihedral:As_3_d2-O_2w-B_3 @atom:As_3_d2 @atom:O_2* @atom:B_3 @atom:* @dihedral:As_3_d3-O_2w-B_3 @atom:As_3_d3 @atom:O_2* @atom:B_3 @atom:* @dihedral:As_3_d4-O_2w-B_3 @atom:As_3_d4 @atom:O_2* @atom:B_3 @atom:* @dihedral:Se_3_d1-O_2w-B_3 @atom:Se_3_d1 @atom:O_2* @atom:B_3 @atom:* @dihedral:Se_3_d2-O_2w-B_3 @atom:Se_3_d2 @atom:O_2* @atom:B_3 @atom:* @dihedral:Se_3_d3-O_2w-B_3 @atom:Se_3_d3 @atom:O_2* @atom:B_3 @atom:* @dihedral:Se_3_d5-O_2w-B_3 @atom:Se_3_d5 @atom:O_2* @atom:B_3 @atom:* @dihedral:In_3_d1-O_2w-B_3 @atom:In_3_d1 @atom:O_2* @atom:B_3 @atom:* @dihedral:In_3_d2-O_2w-B_3 @atom:In_3_d2 @atom:O_2* @atom:B_3 @atom:* @dihedral:Sn_3_d2-O_2w-B_3 @atom:Sn_3_d2 @atom:O_2* @atom:B_3 @atom:* @dihedral:Sn_3_d3-O_2w-B_3 @atom:Sn_3_d3 @atom:O_2* @atom:B_3 @atom:* @dihedral:Sb_3_d2-O_2w-B_3 @atom:Sb_3_d2 @atom:O_2* @atom:B_3 @atom:* @dihedral:Sb_3_d3-O_2w-B_3 @atom:Sb_3_d3 @atom:O_2* @atom:B_3 @atom:* @dihedral:Sb_3_d4-O_2w-B_3 @atom:Sb_3_d4 @atom:O_2* @atom:B_3 @atom:* @dihedral:Te_3_d1-O_2w-B_3 @atom:Te_3_d1 @atom:O_2* @atom:B_3 @atom:* @dihedral:Te_3_d2-O_2w-B_3 @atom:Te_3_d2 @atom:O_2* @atom:B_3 @atom:* @dihedral:Te_3_d3-O_2w-B_3 @atom:Te_3_d3 @atom:O_2* @atom:B_3 @atom:* @dihedral:Te_3_d5-O_2w-B_3 @atom:Te_3_d5 @atom:O_2* @atom:B_3 @atom:* @dihedral:Na-O_2w-B_3 @atom:Na @atom:O_2* @atom:B_3 @atom:* @dihedral:Ca-O_2w-B_3 @atom:Ca @atom:O_2* @atom:B_3 @atom:* @dihedral:Fe-O_2w-B_3 @atom:Fe @atom:O_2* @atom:B_3 @atom:* @dihedral:Zn-O_2w-B_3 @atom:Zn @atom:O_2* @atom:B_3 @atom:* @dihedral:Hw-O_2w-B_3 @atom:H* @atom:O_2* @atom:B_3 @atom:* @dihedral:C_3w-O_2w-B_3 @atom:C_3* @atom:O_2* @atom:B_3 @atom:* @dihedral:C_1w-O_2w-B_3 @atom:C_1* @atom:O_2* @atom:B_3 @atom:* @dihedral:N_3w-O_2w-B_3 @atom:N_3* @atom:O_2* @atom:B_3 @atom:* @dihedral:N_1w-O_2w-B_3 @atom:N_1* @atom:O_2* @atom:B_3 @atom:* @dihedral:O_3w-O_2w-B_3 @atom:O_3* @atom:O_2* @atom:B_3 @atom:* @dihedral:O_1w-O_2w-B_3 @atom:O_1* @atom:O_2* @atom:B_3 @atom:* @dihedral:Fw-O_2w-B_3 @atom:F* @atom:O_2* @atom:B_3 @atom:* @dihedral:B_3-O_2w-Al_3_d1 @atom:B_3 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Cl-O_2w-Al_3_d1 @atom:Cl @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Br-O_2w-Al_3_d1 @atom:Br @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:I-O_2w-Al_3_d1 @atom:I @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d1-O_2w-Al_3_d1 @atom:Al_3_d1 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Al_3_d2-O_2w-Al_3_d1 @atom:Al_3_d2 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Si_3-O_2w-Al_3_d1 @atom:Si_3 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:P_3_d2-O_2w-Al_3_d1 @atom:P_3_d2 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:P_3_d3-O_2w-Al_3_d1 @atom:P_3_d3 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:P_3_d4-O_2w-Al_3_d1 @atom:P_3_d4 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:S_3-O_2w-Al_3_d1 @atom:S_3 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Ga_3-O_2w-Al_3_d1 @atom:Ga_3 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d1-O_2w-Al_3_d1 @atom:Ge_3_d1 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d2-O_2w-Al_3_d1 @atom:Ge_3_d2 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Ge_3_d3-O_2w-Al_3_d1 @atom:Ge_3_d3 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d1-O_2w-Al_3_d1 @atom:As_3_d1 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d2-O_2w-Al_3_d1 @atom:As_3_d2 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d3-O_2w-Al_3_d1 @atom:As_3_d3 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:As_3_d4-O_2w-Al_3_d1 @atom:As_3_d4 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d1-O_2w-Al_3_d1 @atom:Se_3_d1 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d2-O_2w-Al_3_d1 @atom:Se_3_d2 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d3-O_2w-Al_3_d1 @atom:Se_3_d3 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Se_3_d5-O_2w-Al_3_d1 @atom:Se_3_d5 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:In_3_d1-O_2w-Al_3_d1 @atom:In_3_d1 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:In_3_d2-O_2w-Al_3_d1 @atom:In_3_d2 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d2-O_2w-Al_3_d1 @atom:Sn_3_d2 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Sn_3_d3-O_2w-Al_3_d1 @atom:Sn_3_d3 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d2-O_2w-Al_3_d1 @atom:Sb_3_d2 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d3-O_2w-Al_3_d1 @atom:Sb_3_d3 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Sb_3_d4-O_2w-Al_3_d1 @atom:Sb_3_d4 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d1-O_2w-Al_3_d1 @atom:Te_3_d1 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d2-O_2w-Al_3_d1 @atom:Te_3_d2 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d3-O_2w-Al_3_d1 @atom:Te_3_d3 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Te_3_d5-O_2w-Al_3_d1 @atom:Te_3_d5 @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Na-O_2w-Al_3_d1 @atom:Na @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Ca-O_2w-Al_3_d1 @atom:Ca @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Fe-O_2w-Al_3_d1 @atom:Fe @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Zn-O_2w-Al_3_d1 @atom:Zn @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Hw-O_2w-Al_3_d1 @atom:H* @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:C_3w-O_2w-Al_3_d1 @atom:C_3* @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:C_1w-O_2w-Al_3_d1 @atom:C_1* @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:N_3w-O_2w-Al_3_d1 @atom:N_3* @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:N_1w-O_2w-Al_3_d1 @atom:N_1* @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:O_3w-O_2w-Al_3_d1 @atom:O_3* @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:O_1w-O_2w-Al_3_d1 @atom:O_1* @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:Fw-O_2w-Al_3_d1 @atom:F* @atom:O_2* @atom:Al_3_d1 @atom:* @dihedral:B_3-O_2w-Al_3_d2 @atom:B_3 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Cl-O_2w-Al_3_d2 @atom:Cl @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Br-O_2w-Al_3_d2 @atom:Br @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:I-O_2w-Al_3_d2 @atom:I @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d1-O_2w-Al_3_d2 @atom:Al_3_d1 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Al_3_d2-O_2w-Al_3_d2 @atom:Al_3_d2 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Si_3-O_2w-Al_3_d2 @atom:Si_3 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:P_3_d2-O_2w-Al_3_d2 @atom:P_3_d2 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:P_3_d3-O_2w-Al_3_d2 @atom:P_3_d3 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:P_3_d4-O_2w-Al_3_d2 @atom:P_3_d4 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:S_3-O_2w-Al_3_d2 @atom:S_3 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Ga_3-O_2w-Al_3_d2 @atom:Ga_3 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d1-O_2w-Al_3_d2 @atom:Ge_3_d1 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d2-O_2w-Al_3_d2 @atom:Ge_3_d2 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Ge_3_d3-O_2w-Al_3_d2 @atom:Ge_3_d3 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d1-O_2w-Al_3_d2 @atom:As_3_d1 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d2-O_2w-Al_3_d2 @atom:As_3_d2 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d3-O_2w-Al_3_d2 @atom:As_3_d3 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:As_3_d4-O_2w-Al_3_d2 @atom:As_3_d4 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d1-O_2w-Al_3_d2 @atom:Se_3_d1 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d2-O_2w-Al_3_d2 @atom:Se_3_d2 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d3-O_2w-Al_3_d2 @atom:Se_3_d3 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Se_3_d5-O_2w-Al_3_d2 @atom:Se_3_d5 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:In_3_d1-O_2w-Al_3_d2 @atom:In_3_d1 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:In_3_d2-O_2w-Al_3_d2 @atom:In_3_d2 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d2-O_2w-Al_3_d2 @atom:Sn_3_d2 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Sn_3_d3-O_2w-Al_3_d2 @atom:Sn_3_d3 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d2-O_2w-Al_3_d2 @atom:Sb_3_d2 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d3-O_2w-Al_3_d2 @atom:Sb_3_d3 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Sb_3_d4-O_2w-Al_3_d2 @atom:Sb_3_d4 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d1-O_2w-Al_3_d2 @atom:Te_3_d1 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d2-O_2w-Al_3_d2 @atom:Te_3_d2 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d3-O_2w-Al_3_d2 @atom:Te_3_d3 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Te_3_d5-O_2w-Al_3_d2 @atom:Te_3_d5 @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Na-O_2w-Al_3_d2 @atom:Na @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Ca-O_2w-Al_3_d2 @atom:Ca @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Fe-O_2w-Al_3_d2 @atom:Fe @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Zn-O_2w-Al_3_d2 @atom:Zn @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Hw-O_2w-Al_3_d2 @atom:H* @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:C_3w-O_2w-Al_3_d2 @atom:C_3* @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:C_1w-O_2w-Al_3_d2 @atom:C_1* @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:N_3w-O_2w-Al_3_d2 @atom:N_3* @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:N_1w-O_2w-Al_3_d2 @atom:N_1* @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:O_3w-O_2w-Al_3_d2 @atom:O_3* @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:O_1w-O_2w-Al_3_d2 @atom:O_1* @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:Fw-O_2w-Al_3_d2 @atom:F* @atom:O_2* @atom:Al_3_d2 @atom:* @dihedral:B_3-O_2w-Si_3 @atom:B_3 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Cl-O_2w-Si_3 @atom:Cl @atom:O_2* @atom:Si_3 @atom:* @dihedral:Br-O_2w-Si_3 @atom:Br @atom:O_2* @atom:Si_3 @atom:* @dihedral:I-O_2w-Si_3 @atom:I @atom:O_2* @atom:Si_3 @atom:* @dihedral:Al_3_d1-O_2w-Si_3 @atom:Al_3_d1 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Al_3_d2-O_2w-Si_3 @atom:Al_3_d2 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Si_3-O_2w-Si_3 @atom:Si_3 @atom:O_2* @atom:Si_3 @atom:* @dihedral:P_3_d2-O_2w-Si_3 @atom:P_3_d2 @atom:O_2* @atom:Si_3 @atom:* @dihedral:P_3_d3-O_2w-Si_3 @atom:P_3_d3 @atom:O_2* @atom:Si_3 @atom:* @dihedral:P_3_d4-O_2w-Si_3 @atom:P_3_d4 @atom:O_2* @atom:Si_3 @atom:* @dihedral:S_3-O_2w-Si_3 @atom:S_3 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Ga_3-O_2w-Si_3 @atom:Ga_3 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Ge_3_d1-O_2w-Si_3 @atom:Ge_3_d1 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Ge_3_d2-O_2w-Si_3 @atom:Ge_3_d2 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Ge_3_d3-O_2w-Si_3 @atom:Ge_3_d3 @atom:O_2* @atom:Si_3 @atom:* @dihedral:As_3_d1-O_2w-Si_3 @atom:As_3_d1 @atom:O_2* @atom:Si_3 @atom:* @dihedral:As_3_d2-O_2w-Si_3 @atom:As_3_d2 @atom:O_2* @atom:Si_3 @atom:* @dihedral:As_3_d3-O_2w-Si_3 @atom:As_3_d3 @atom:O_2* @atom:Si_3 @atom:* @dihedral:As_3_d4-O_2w-Si_3 @atom:As_3_d4 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Se_3_d1-O_2w-Si_3 @atom:Se_3_d1 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Se_3_d2-O_2w-Si_3 @atom:Se_3_d2 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Se_3_d3-O_2w-Si_3 @atom:Se_3_d3 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Se_3_d5-O_2w-Si_3 @atom:Se_3_d5 @atom:O_2* @atom:Si_3 @atom:* @dihedral:In_3_d1-O_2w-Si_3 @atom:In_3_d1 @atom:O_2* @atom:Si_3 @atom:* @dihedral:In_3_d2-O_2w-Si_3 @atom:In_3_d2 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Sn_3_d2-O_2w-Si_3 @atom:Sn_3_d2 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Sn_3_d3-O_2w-Si_3 @atom:Sn_3_d3 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Sb_3_d2-O_2w-Si_3 @atom:Sb_3_d2 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Sb_3_d3-O_2w-Si_3 @atom:Sb_3_d3 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Sb_3_d4-O_2w-Si_3 @atom:Sb_3_d4 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Te_3_d1-O_2w-Si_3 @atom:Te_3_d1 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Te_3_d2-O_2w-Si_3 @atom:Te_3_d2 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Te_3_d3-O_2w-Si_3 @atom:Te_3_d3 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Te_3_d5-O_2w-Si_3 @atom:Te_3_d5 @atom:O_2* @atom:Si_3 @atom:* @dihedral:Na-O_2w-Si_3 @atom:Na @atom:O_2* @atom:Si_3 @atom:* @dihedral:Ca-O_2w-Si_3 @atom:Ca @atom:O_2* @atom:Si_3 @atom:* @dihedral:Fe-O_2w-Si_3 @atom:Fe @atom:O_2* @atom:Si_3 @atom:* @dihedral:Zn-O_2w-Si_3 @atom:Zn @atom:O_2* @atom:Si_3 @atom:* @dihedral:Hw-O_2w-Si_3 @atom:H* @atom:O_2* @atom:Si_3 @atom:* @dihedral:C_3w-O_2w-Si_3 @atom:C_3* @atom:O_2* @atom:Si_3 @atom:* @dihedral:C_1w-O_2w-Si_3 @atom:C_1* @atom:O_2* @atom:Si_3 @atom:* @dihedral:N_3w-O_2w-Si_3 @atom:N_3* @atom:O_2* @atom:Si_3 @atom:* @dihedral:N_1w-O_2w-Si_3 @atom:N_1* @atom:O_2* @atom:Si_3 @atom:* @dihedral:O_3w-O_2w-Si_3 @atom:O_3* @atom:O_2* @atom:Si_3 @atom:* @dihedral:O_1w-O_2w-Si_3 @atom:O_1* @atom:O_2* @atom:Si_3 @atom:* @dihedral:Fw-O_2w-Si_3 @atom:F* @atom:O_2* @atom:Si_3 @atom:* @dihedral:B_3-O_2w-P_3_d2 @atom:B_3 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Cl-O_2w-P_3_d2 @atom:Cl @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Br-O_2w-P_3_d2 @atom:Br @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:I-O_2w-P_3_d2 @atom:I @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Al_3_d1-O_2w-P_3_d2 @atom:Al_3_d1 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Al_3_d2-O_2w-P_3_d2 @atom:Al_3_d2 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Si_3-O_2w-P_3_d2 @atom:Si_3 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:P_3_d2-O_2w-P_3_d2 @atom:P_3_d2 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:P_3_d3-O_2w-P_3_d2 @atom:P_3_d3 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:P_3_d4-O_2w-P_3_d2 @atom:P_3_d4 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:S_3-O_2w-P_3_d2 @atom:S_3 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Ga_3-O_2w-P_3_d2 @atom:Ga_3 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d1-O_2w-P_3_d2 @atom:Ge_3_d1 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d2-O_2w-P_3_d2 @atom:Ge_3_d2 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Ge_3_d3-O_2w-P_3_d2 @atom:Ge_3_d3 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:As_3_d1-O_2w-P_3_d2 @atom:As_3_d1 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:As_3_d2-O_2w-P_3_d2 @atom:As_3_d2 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:As_3_d3-O_2w-P_3_d2 @atom:As_3_d3 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:As_3_d4-O_2w-P_3_d2 @atom:As_3_d4 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d1-O_2w-P_3_d2 @atom:Se_3_d1 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d2-O_2w-P_3_d2 @atom:Se_3_d2 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d3-O_2w-P_3_d2 @atom:Se_3_d3 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Se_3_d5-O_2w-P_3_d2 @atom:Se_3_d5 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:In_3_d1-O_2w-P_3_d2 @atom:In_3_d1 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:In_3_d2-O_2w-P_3_d2 @atom:In_3_d2 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d2-O_2w-P_3_d2 @atom:Sn_3_d2 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Sn_3_d3-O_2w-P_3_d2 @atom:Sn_3_d3 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d2-O_2w-P_3_d2 @atom:Sb_3_d2 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d3-O_2w-P_3_d2 @atom:Sb_3_d3 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Sb_3_d4-O_2w-P_3_d2 @atom:Sb_3_d4 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d1-O_2w-P_3_d2 @atom:Te_3_d1 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d2-O_2w-P_3_d2 @atom:Te_3_d2 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d3-O_2w-P_3_d2 @atom:Te_3_d3 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Te_3_d5-O_2w-P_3_d2 @atom:Te_3_d5 @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Na-O_2w-P_3_d2 @atom:Na @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Ca-O_2w-P_3_d2 @atom:Ca @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Fe-O_2w-P_3_d2 @atom:Fe @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Zn-O_2w-P_3_d2 @atom:Zn @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Hw-O_2w-P_3_d2 @atom:H* @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:C_3w-O_2w-P_3_d2 @atom:C_3* @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:C_1w-O_2w-P_3_d2 @atom:C_1* @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:N_3w-O_2w-P_3_d2 @atom:N_3* @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:N_1w-O_2w-P_3_d2 @atom:N_1* @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:O_3w-O_2w-P_3_d2 @atom:O_3* @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:O_1w-O_2w-P_3_d2 @atom:O_1* @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:Fw-O_2w-P_3_d2 @atom:F* @atom:O_2* @atom:P_3_d2 @atom:* @dihedral:B_3-O_2w-P_3_d3 @atom:B_3 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Cl-O_2w-P_3_d3 @atom:Cl @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Br-O_2w-P_3_d3 @atom:Br @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:I-O_2w-P_3_d3 @atom:I @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Al_3_d1-O_2w-P_3_d3 @atom:Al_3_d1 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Al_3_d2-O_2w-P_3_d3 @atom:Al_3_d2 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Si_3-O_2w-P_3_d3 @atom:Si_3 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:P_3_d2-O_2w-P_3_d3 @atom:P_3_d2 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:P_3_d3-O_2w-P_3_d3 @atom:P_3_d3 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:P_3_d4-O_2w-P_3_d3 @atom:P_3_d4 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:S_3-O_2w-P_3_d3 @atom:S_3 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Ga_3-O_2w-P_3_d3 @atom:Ga_3 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d1-O_2w-P_3_d3 @atom:Ge_3_d1 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d2-O_2w-P_3_d3 @atom:Ge_3_d2 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Ge_3_d3-O_2w-P_3_d3 @atom:Ge_3_d3 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:As_3_d1-O_2w-P_3_d3 @atom:As_3_d1 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:As_3_d2-O_2w-P_3_d3 @atom:As_3_d2 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:As_3_d3-O_2w-P_3_d3 @atom:As_3_d3 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:As_3_d4-O_2w-P_3_d3 @atom:As_3_d4 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d1-O_2w-P_3_d3 @atom:Se_3_d1 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d2-O_2w-P_3_d3 @atom:Se_3_d2 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d3-O_2w-P_3_d3 @atom:Se_3_d3 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Se_3_d5-O_2w-P_3_d3 @atom:Se_3_d5 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:In_3_d1-O_2w-P_3_d3 @atom:In_3_d1 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:In_3_d2-O_2w-P_3_d3 @atom:In_3_d2 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d2-O_2w-P_3_d3 @atom:Sn_3_d2 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Sn_3_d3-O_2w-P_3_d3 @atom:Sn_3_d3 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d2-O_2w-P_3_d3 @atom:Sb_3_d2 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d3-O_2w-P_3_d3 @atom:Sb_3_d3 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Sb_3_d4-O_2w-P_3_d3 @atom:Sb_3_d4 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d1-O_2w-P_3_d3 @atom:Te_3_d1 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d2-O_2w-P_3_d3 @atom:Te_3_d2 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d3-O_2w-P_3_d3 @atom:Te_3_d3 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Te_3_d5-O_2w-P_3_d3 @atom:Te_3_d5 @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Na-O_2w-P_3_d3 @atom:Na @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Ca-O_2w-P_3_d3 @atom:Ca @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Fe-O_2w-P_3_d3 @atom:Fe @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Zn-O_2w-P_3_d3 @atom:Zn @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Hw-O_2w-P_3_d3 @atom:H* @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:C_3w-O_2w-P_3_d3 @atom:C_3* @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:C_1w-O_2w-P_3_d3 @atom:C_1* @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:N_3w-O_2w-P_3_d3 @atom:N_3* @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:N_1w-O_2w-P_3_d3 @atom:N_1* @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:O_3w-O_2w-P_3_d3 @atom:O_3* @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:O_1w-O_2w-P_3_d3 @atom:O_1* @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:Fw-O_2w-P_3_d3 @atom:F* @atom:O_2* @atom:P_3_d3 @atom:* @dihedral:B_3-O_2w-P_3_d4 @atom:B_3 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Cl-O_2w-P_3_d4 @atom:Cl @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Br-O_2w-P_3_d4 @atom:Br @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:I-O_2w-P_3_d4 @atom:I @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Al_3_d1-O_2w-P_3_d4 @atom:Al_3_d1 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Al_3_d2-O_2w-P_3_d4 @atom:Al_3_d2 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Si_3-O_2w-P_3_d4 @atom:Si_3 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:P_3_d2-O_2w-P_3_d4 @atom:P_3_d2 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:P_3_d3-O_2w-P_3_d4 @atom:P_3_d3 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:P_3_d4-O_2w-P_3_d4 @atom:P_3_d4 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:S_3-O_2w-P_3_d4 @atom:S_3 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Ga_3-O_2w-P_3_d4 @atom:Ga_3 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d1-O_2w-P_3_d4 @atom:Ge_3_d1 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d2-O_2w-P_3_d4 @atom:Ge_3_d2 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Ge_3_d3-O_2w-P_3_d4 @atom:Ge_3_d3 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:As_3_d1-O_2w-P_3_d4 @atom:As_3_d1 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:As_3_d2-O_2w-P_3_d4 @atom:As_3_d2 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:As_3_d3-O_2w-P_3_d4 @atom:As_3_d3 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:As_3_d4-O_2w-P_3_d4 @atom:As_3_d4 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d1-O_2w-P_3_d4 @atom:Se_3_d1 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d2-O_2w-P_3_d4 @atom:Se_3_d2 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d3-O_2w-P_3_d4 @atom:Se_3_d3 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Se_3_d5-O_2w-P_3_d4 @atom:Se_3_d5 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:In_3_d1-O_2w-P_3_d4 @atom:In_3_d1 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:In_3_d2-O_2w-P_3_d4 @atom:In_3_d2 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d2-O_2w-P_3_d4 @atom:Sn_3_d2 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Sn_3_d3-O_2w-P_3_d4 @atom:Sn_3_d3 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d2-O_2w-P_3_d4 @atom:Sb_3_d2 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d3-O_2w-P_3_d4 @atom:Sb_3_d3 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Sb_3_d4-O_2w-P_3_d4 @atom:Sb_3_d4 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d1-O_2w-P_3_d4 @atom:Te_3_d1 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d2-O_2w-P_3_d4 @atom:Te_3_d2 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d3-O_2w-P_3_d4 @atom:Te_3_d3 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Te_3_d5-O_2w-P_3_d4 @atom:Te_3_d5 @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Na-O_2w-P_3_d4 @atom:Na @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Ca-O_2w-P_3_d4 @atom:Ca @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Fe-O_2w-P_3_d4 @atom:Fe @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Zn-O_2w-P_3_d4 @atom:Zn @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Hw-O_2w-P_3_d4 @atom:H* @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:C_3w-O_2w-P_3_d4 @atom:C_3* @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:C_1w-O_2w-P_3_d4 @atom:C_1* @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:N_3w-O_2w-P_3_d4 @atom:N_3* @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:N_1w-O_2w-P_3_d4 @atom:N_1* @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:O_3w-O_2w-P_3_d4 @atom:O_3* @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:O_1w-O_2w-P_3_d4 @atom:O_1* @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:Fw-O_2w-P_3_d4 @atom:F* @atom:O_2* @atom:P_3_d4 @atom:* @dihedral:B_3-O_2w-S_3 @atom:B_3 @atom:O_2* @atom:S_3 @atom:* @dihedral:Cl-O_2w-S_3 @atom:Cl @atom:O_2* @atom:S_3 @atom:* @dihedral:Br-O_2w-S_3 @atom:Br @atom:O_2* @atom:S_3 @atom:* @dihedral:I-O_2w-S_3 @atom:I @atom:O_2* @atom:S_3 @atom:* @dihedral:Al_3_d1-O_2w-S_3 @atom:Al_3_d1 @atom:O_2* @atom:S_3 @atom:* @dihedral:Al_3_d2-O_2w-S_3 @atom:Al_3_d2 @atom:O_2* @atom:S_3 @atom:* @dihedral:Si_3-O_2w-S_3 @atom:Si_3 @atom:O_2* @atom:S_3 @atom:* @dihedral:P_3_d2-O_2w-S_3 @atom:P_3_d2 @atom:O_2* @atom:S_3 @atom:* @dihedral:P_3_d3-O_2w-S_3 @atom:P_3_d3 @atom:O_2* @atom:S_3 @atom:* @dihedral:P_3_d4-O_2w-S_3 @atom:P_3_d4 @atom:O_2* @atom:S_3 @atom:* @dihedral:S_3-O_2w-S_3 @atom:S_3 @atom:O_2* @atom:S_3 @atom:* @dihedral:Ga_3-O_2w-S_3 @atom:Ga_3 @atom:O_2* @atom:S_3 @atom:* @dihedral:Ge_3_d1-O_2w-S_3 @atom:Ge_3_d1 @atom:O_2* @atom:S_3 @atom:* @dihedral:Ge_3_d2-O_2w-S_3 @atom:Ge_3_d2 @atom:O_2* @atom:S_3 @atom:* @dihedral:Ge_3_d3-O_2w-S_3 @atom:Ge_3_d3 @atom:O_2* @atom:S_3 @atom:* @dihedral:As_3_d1-O_2w-S_3 @atom:As_3_d1 @atom:O_2* @atom:S_3 @atom:* @dihedral:As_3_d2-O_2w-S_3 @atom:As_3_d2 @atom:O_2* @atom:S_3 @atom:* @dihedral:As_3_d3-O_2w-S_3 @atom:As_3_d3 @atom:O_2* @atom:S_3 @atom:* @dihedral:As_3_d4-O_2w-S_3 @atom:As_3_d4 @atom:O_2* @atom:S_3 @atom:* @dihedral:Se_3_d1-O_2w-S_3 @atom:Se_3_d1 @atom:O_2* @atom:S_3 @atom:* @dihedral:Se_3_d2-O_2w-S_3 @atom:Se_3_d2 @atom:O_2* @atom:S_3 @atom:* @dihedral:Se_3_d3-O_2w-S_3 @atom:Se_3_d3 @atom:O_2* @atom:S_3 @atom:* @dihedral:Se_3_d5-O_2w-S_3 @atom:Se_3_d5 @atom:O_2* @atom:S_3 @atom:* @dihedral:In_3_d1-O_2w-S_3 @atom:In_3_d1 @atom:O_2* @atom:S_3 @atom:* @dihedral:In_3_d2-O_2w-S_3 @atom:In_3_d2 @atom:O_2* @atom:S_3 @atom:* @dihedral:Sn_3_d2-O_2w-S_3 @atom:Sn_3_d2 @atom:O_2* @atom:S_3 @atom:* @dihedral:Sn_3_d3-O_2w-S_3 @atom:Sn_3_d3 @atom:O_2* @atom:S_3 @atom:* @dihedral:Sb_3_d2-O_2w-S_3 @atom:Sb_3_d2 @atom:O_2* @atom:S_3 @atom:* @dihedral:Sb_3_d3-O_2w-S_3 @atom:Sb_3_d3 @atom:O_2* @atom:S_3 @atom:* @dihedral:Sb_3_d4-O_2w-S_3 @atom:Sb_3_d4 @atom:O_2* @atom:S_3 @atom:* @dihedral:Te_3_d1-O_2w-S_3 @atom:Te_3_d1 @atom:O_2* @atom:S_3 @atom:* @dihedral:Te_3_d2-O_2w-S_3 @atom:Te_3_d2 @atom:O_2* @atom:S_3 @atom:* @dihedral:Te_3_d3-O_2w-S_3 @atom:Te_3_d3 @atom:O_2* @atom:S_3 @atom:* @dihedral:Te_3_d5-O_2w-S_3 @atom:Te_3_d5 @atom:O_2* @atom:S_3 @atom:* @dihedral:Na-O_2w-S_3 @atom:Na @atom:O_2* @atom:S_3 @atom:* @dihedral:Ca-O_2w-S_3 @atom:Ca @atom:O_2* @atom:S_3 @atom:* @dihedral:Fe-O_2w-S_3 @atom:Fe @atom:O_2* @atom:S_3 @atom:* @dihedral:Zn-O_2w-S_3 @atom:Zn @atom:O_2* @atom:S_3 @atom:* @dihedral:Hw-O_2w-S_3 @atom:H* @atom:O_2* @atom:S_3 @atom:* @dihedral:C_3w-O_2w-S_3 @atom:C_3* @atom:O_2* @atom:S_3 @atom:* @dihedral:C_1w-O_2w-S_3 @atom:C_1* @atom:O_2* @atom:S_3 @atom:* @dihedral:N_3w-O_2w-S_3 @atom:N_3* @atom:O_2* @atom:S_3 @atom:* @dihedral:N_1w-O_2w-S_3 @atom:N_1* @atom:O_2* @atom:S_3 @atom:* @dihedral:O_3w-O_2w-S_3 @atom:O_3* @atom:O_2* @atom:S_3 @atom:* @dihedral:O_1w-O_2w-S_3 @atom:O_1* @atom:O_2* @atom:S_3 @atom:* @dihedral:Fw-O_2w-S_3 @atom:F* @atom:O_2* @atom:S_3 @atom:* @dihedral:B_3-O_2w-Ga_3 @atom:B_3 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Cl-O_2w-Ga_3 @atom:Cl @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Br-O_2w-Ga_3 @atom:Br @atom:O_2* @atom:Ga_3 @atom:* @dihedral:I-O_2w-Ga_3 @atom:I @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Al_3_d1-O_2w-Ga_3 @atom:Al_3_d1 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Al_3_d2-O_2w-Ga_3 @atom:Al_3_d2 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Si_3-O_2w-Ga_3 @atom:Si_3 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:P_3_d2-O_2w-Ga_3 @atom:P_3_d2 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:P_3_d3-O_2w-Ga_3 @atom:P_3_d3 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:P_3_d4-O_2w-Ga_3 @atom:P_3_d4 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:S_3-O_2w-Ga_3 @atom:S_3 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Ga_3-O_2w-Ga_3 @atom:Ga_3 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Ge_3_d1-O_2w-Ga_3 @atom:Ge_3_d1 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Ge_3_d2-O_2w-Ga_3 @atom:Ge_3_d2 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Ge_3_d3-O_2w-Ga_3 @atom:Ge_3_d3 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:As_3_d1-O_2w-Ga_3 @atom:As_3_d1 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:As_3_d2-O_2w-Ga_3 @atom:As_3_d2 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:As_3_d3-O_2w-Ga_3 @atom:As_3_d3 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:As_3_d4-O_2w-Ga_3 @atom:As_3_d4 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Se_3_d1-O_2w-Ga_3 @atom:Se_3_d1 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Se_3_d2-O_2w-Ga_3 @atom:Se_3_d2 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Se_3_d3-O_2w-Ga_3 @atom:Se_3_d3 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Se_3_d5-O_2w-Ga_3 @atom:Se_3_d5 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:In_3_d1-O_2w-Ga_3 @atom:In_3_d1 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:In_3_d2-O_2w-Ga_3 @atom:In_3_d2 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Sn_3_d2-O_2w-Ga_3 @atom:Sn_3_d2 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Sn_3_d3-O_2w-Ga_3 @atom:Sn_3_d3 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Sb_3_d2-O_2w-Ga_3 @atom:Sb_3_d2 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Sb_3_d3-O_2w-Ga_3 @atom:Sb_3_d3 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Sb_3_d4-O_2w-Ga_3 @atom:Sb_3_d4 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Te_3_d1-O_2w-Ga_3 @atom:Te_3_d1 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Te_3_d2-O_2w-Ga_3 @atom:Te_3_d2 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Te_3_d3-O_2w-Ga_3 @atom:Te_3_d3 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Te_3_d5-O_2w-Ga_3 @atom:Te_3_d5 @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Na-O_2w-Ga_3 @atom:Na @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Ca-O_2w-Ga_3 @atom:Ca @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Fe-O_2w-Ga_3 @atom:Fe @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Zn-O_2w-Ga_3 @atom:Zn @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Hw-O_2w-Ga_3 @atom:H* @atom:O_2* @atom:Ga_3 @atom:* @dihedral:C_3w-O_2w-Ga_3 @atom:C_3* @atom:O_2* @atom:Ga_3 @atom:* @dihedral:C_1w-O_2w-Ga_3 @atom:C_1* @atom:O_2* @atom:Ga_3 @atom:* @dihedral:N_3w-O_2w-Ga_3 @atom:N_3* @atom:O_2* @atom:Ga_3 @atom:* @dihedral:N_1w-O_2w-Ga_3 @atom:N_1* @atom:O_2* @atom:Ga_3 @atom:* @dihedral:O_3w-O_2w-Ga_3 @atom:O_3* @atom:O_2* @atom:Ga_3 @atom:* @dihedral:O_1w-O_2w-Ga_3 @atom:O_1* @atom:O_2* @atom:Ga_3 @atom:* @dihedral:Fw-O_2w-Ga_3 @atom:F* @atom:O_2* @atom:Ga_3 @atom:* @dihedral:B_3-O_2w-Ge_3_d1 @atom:B_3 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Cl-O_2w-Ge_3_d1 @atom:Cl @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Br-O_2w-Ge_3_d1 @atom:Br @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:I-O_2w-Ge_3_d1 @atom:I @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d1-O_2w-Ge_3_d1 @atom:Al_3_d1 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Al_3_d2-O_2w-Ge_3_d1 @atom:Al_3_d2 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Si_3-O_2w-Ge_3_d1 @atom:Si_3 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d2-O_2w-Ge_3_d1 @atom:P_3_d2 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d3-O_2w-Ge_3_d1 @atom:P_3_d3 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:P_3_d4-O_2w-Ge_3_d1 @atom:P_3_d4 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:S_3-O_2w-Ge_3_d1 @atom:S_3 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Ga_3-O_2w-Ge_3_d1 @atom:Ga_3 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d1-O_2w-Ge_3_d1 @atom:Ge_3_d1 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d2-O_2w-Ge_3_d1 @atom:Ge_3_d2 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Ge_3_d3-O_2w-Ge_3_d1 @atom:Ge_3_d3 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d1-O_2w-Ge_3_d1 @atom:As_3_d1 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d2-O_2w-Ge_3_d1 @atom:As_3_d2 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d3-O_2w-Ge_3_d1 @atom:As_3_d3 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:As_3_d4-O_2w-Ge_3_d1 @atom:As_3_d4 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d1-O_2w-Ge_3_d1 @atom:Se_3_d1 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d2-O_2w-Ge_3_d1 @atom:Se_3_d2 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d3-O_2w-Ge_3_d1 @atom:Se_3_d3 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Se_3_d5-O_2w-Ge_3_d1 @atom:Se_3_d5 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d1-O_2w-Ge_3_d1 @atom:In_3_d1 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:In_3_d2-O_2w-Ge_3_d1 @atom:In_3_d2 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d2-O_2w-Ge_3_d1 @atom:Sn_3_d2 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Sn_3_d3-O_2w-Ge_3_d1 @atom:Sn_3_d3 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d2-O_2w-Ge_3_d1 @atom:Sb_3_d2 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d3-O_2w-Ge_3_d1 @atom:Sb_3_d3 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Sb_3_d4-O_2w-Ge_3_d1 @atom:Sb_3_d4 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d1-O_2w-Ge_3_d1 @atom:Te_3_d1 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d2-O_2w-Ge_3_d1 @atom:Te_3_d2 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d3-O_2w-Ge_3_d1 @atom:Te_3_d3 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Te_3_d5-O_2w-Ge_3_d1 @atom:Te_3_d5 @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Na-O_2w-Ge_3_d1 @atom:Na @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Ca-O_2w-Ge_3_d1 @atom:Ca @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Fe-O_2w-Ge_3_d1 @atom:Fe @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Zn-O_2w-Ge_3_d1 @atom:Zn @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Hw-O_2w-Ge_3_d1 @atom:H* @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:C_3w-O_2w-Ge_3_d1 @atom:C_3* @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:C_1w-O_2w-Ge_3_d1 @atom:C_1* @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:N_3w-O_2w-Ge_3_d1 @atom:N_3* @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:N_1w-O_2w-Ge_3_d1 @atom:N_1* @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:O_3w-O_2w-Ge_3_d1 @atom:O_3* @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:O_1w-O_2w-Ge_3_d1 @atom:O_1* @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:Fw-O_2w-Ge_3_d1 @atom:F* @atom:O_2* @atom:Ge_3_d1 @atom:* @dihedral:B_3-O_2w-Ge_3_d2 @atom:B_3 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Cl-O_2w-Ge_3_d2 @atom:Cl @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Br-O_2w-Ge_3_d2 @atom:Br @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:I-O_2w-Ge_3_d2 @atom:I @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d1-O_2w-Ge_3_d2 @atom:Al_3_d1 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Al_3_d2-O_2w-Ge_3_d2 @atom:Al_3_d2 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Si_3-O_2w-Ge_3_d2 @atom:Si_3 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d2-O_2w-Ge_3_d2 @atom:P_3_d2 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d3-O_2w-Ge_3_d2 @atom:P_3_d3 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:P_3_d4-O_2w-Ge_3_d2 @atom:P_3_d4 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:S_3-O_2w-Ge_3_d2 @atom:S_3 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Ga_3-O_2w-Ge_3_d2 @atom:Ga_3 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d1-O_2w-Ge_3_d2 @atom:Ge_3_d1 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d2-O_2w-Ge_3_d2 @atom:Ge_3_d2 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Ge_3_d3-O_2w-Ge_3_d2 @atom:Ge_3_d3 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d1-O_2w-Ge_3_d2 @atom:As_3_d1 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d2-O_2w-Ge_3_d2 @atom:As_3_d2 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d3-O_2w-Ge_3_d2 @atom:As_3_d3 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:As_3_d4-O_2w-Ge_3_d2 @atom:As_3_d4 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d1-O_2w-Ge_3_d2 @atom:Se_3_d1 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d2-O_2w-Ge_3_d2 @atom:Se_3_d2 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d3-O_2w-Ge_3_d2 @atom:Se_3_d3 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Se_3_d5-O_2w-Ge_3_d2 @atom:Se_3_d5 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d1-O_2w-Ge_3_d2 @atom:In_3_d1 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:In_3_d2-O_2w-Ge_3_d2 @atom:In_3_d2 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d2-O_2w-Ge_3_d2 @atom:Sn_3_d2 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Sn_3_d3-O_2w-Ge_3_d2 @atom:Sn_3_d3 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d2-O_2w-Ge_3_d2 @atom:Sb_3_d2 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d3-O_2w-Ge_3_d2 @atom:Sb_3_d3 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Sb_3_d4-O_2w-Ge_3_d2 @atom:Sb_3_d4 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d1-O_2w-Ge_3_d2 @atom:Te_3_d1 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d2-O_2w-Ge_3_d2 @atom:Te_3_d2 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d3-O_2w-Ge_3_d2 @atom:Te_3_d3 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Te_3_d5-O_2w-Ge_3_d2 @atom:Te_3_d5 @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Na-O_2w-Ge_3_d2 @atom:Na @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Ca-O_2w-Ge_3_d2 @atom:Ca @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Fe-O_2w-Ge_3_d2 @atom:Fe @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Zn-O_2w-Ge_3_d2 @atom:Zn @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Hw-O_2w-Ge_3_d2 @atom:H* @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:C_3w-O_2w-Ge_3_d2 @atom:C_3* @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:C_1w-O_2w-Ge_3_d2 @atom:C_1* @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:N_3w-O_2w-Ge_3_d2 @atom:N_3* @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:N_1w-O_2w-Ge_3_d2 @atom:N_1* @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:O_3w-O_2w-Ge_3_d2 @atom:O_3* @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:O_1w-O_2w-Ge_3_d2 @atom:O_1* @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:Fw-O_2w-Ge_3_d2 @atom:F* @atom:O_2* @atom:Ge_3_d2 @atom:* @dihedral:B_3-O_2w-Ge_3_d3 @atom:B_3 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Cl-O_2w-Ge_3_d3 @atom:Cl @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Br-O_2w-Ge_3_d3 @atom:Br @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:I-O_2w-Ge_3_d3 @atom:I @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d1-O_2w-Ge_3_d3 @atom:Al_3_d1 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Al_3_d2-O_2w-Ge_3_d3 @atom:Al_3_d2 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Si_3-O_2w-Ge_3_d3 @atom:Si_3 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d2-O_2w-Ge_3_d3 @atom:P_3_d2 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d3-O_2w-Ge_3_d3 @atom:P_3_d3 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:P_3_d4-O_2w-Ge_3_d3 @atom:P_3_d4 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:S_3-O_2w-Ge_3_d3 @atom:S_3 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Ga_3-O_2w-Ge_3_d3 @atom:Ga_3 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d1-O_2w-Ge_3_d3 @atom:Ge_3_d1 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d2-O_2w-Ge_3_d3 @atom:Ge_3_d2 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Ge_3_d3-O_2w-Ge_3_d3 @atom:Ge_3_d3 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d1-O_2w-Ge_3_d3 @atom:As_3_d1 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d2-O_2w-Ge_3_d3 @atom:As_3_d2 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d3-O_2w-Ge_3_d3 @atom:As_3_d3 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:As_3_d4-O_2w-Ge_3_d3 @atom:As_3_d4 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d1-O_2w-Ge_3_d3 @atom:Se_3_d1 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d2-O_2w-Ge_3_d3 @atom:Se_3_d2 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d3-O_2w-Ge_3_d3 @atom:Se_3_d3 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Se_3_d5-O_2w-Ge_3_d3 @atom:Se_3_d5 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d1-O_2w-Ge_3_d3 @atom:In_3_d1 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:In_3_d2-O_2w-Ge_3_d3 @atom:In_3_d2 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d2-O_2w-Ge_3_d3 @atom:Sn_3_d2 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Sn_3_d3-O_2w-Ge_3_d3 @atom:Sn_3_d3 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d2-O_2w-Ge_3_d3 @atom:Sb_3_d2 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d3-O_2w-Ge_3_d3 @atom:Sb_3_d3 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Sb_3_d4-O_2w-Ge_3_d3 @atom:Sb_3_d4 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d1-O_2w-Ge_3_d3 @atom:Te_3_d1 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d2-O_2w-Ge_3_d3 @atom:Te_3_d2 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d3-O_2w-Ge_3_d3 @atom:Te_3_d3 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Te_3_d5-O_2w-Ge_3_d3 @atom:Te_3_d5 @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Na-O_2w-Ge_3_d3 @atom:Na @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Ca-O_2w-Ge_3_d3 @atom:Ca @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Fe-O_2w-Ge_3_d3 @atom:Fe @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Zn-O_2w-Ge_3_d3 @atom:Zn @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Hw-O_2w-Ge_3_d3 @atom:H* @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:C_3w-O_2w-Ge_3_d3 @atom:C_3* @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:C_1w-O_2w-Ge_3_d3 @atom:C_1* @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:N_3w-O_2w-Ge_3_d3 @atom:N_3* @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:N_1w-O_2w-Ge_3_d3 @atom:N_1* @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:O_3w-O_2w-Ge_3_d3 @atom:O_3* @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:O_1w-O_2w-Ge_3_d3 @atom:O_1* @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:Fw-O_2w-Ge_3_d3 @atom:F* @atom:O_2* @atom:Ge_3_d3 @atom:* @dihedral:B_3-O_2w-As_3_d1 @atom:B_3 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Cl-O_2w-As_3_d1 @atom:Cl @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Br-O_2w-As_3_d1 @atom:Br @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:I-O_2w-As_3_d1 @atom:I @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Al_3_d1-O_2w-As_3_d1 @atom:Al_3_d1 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Al_3_d2-O_2w-As_3_d1 @atom:Al_3_d2 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Si_3-O_2w-As_3_d1 @atom:Si_3 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:P_3_d2-O_2w-As_3_d1 @atom:P_3_d2 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:P_3_d3-O_2w-As_3_d1 @atom:P_3_d3 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:P_3_d4-O_2w-As_3_d1 @atom:P_3_d4 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:S_3-O_2w-As_3_d1 @atom:S_3 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Ga_3-O_2w-As_3_d1 @atom:Ga_3 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d1-O_2w-As_3_d1 @atom:Ge_3_d1 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d2-O_2w-As_3_d1 @atom:Ge_3_d2 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Ge_3_d3-O_2w-As_3_d1 @atom:Ge_3_d3 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:As_3_d1-O_2w-As_3_d1 @atom:As_3_d1 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:As_3_d2-O_2w-As_3_d1 @atom:As_3_d2 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:As_3_d3-O_2w-As_3_d1 @atom:As_3_d3 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:As_3_d4-O_2w-As_3_d1 @atom:As_3_d4 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d1-O_2w-As_3_d1 @atom:Se_3_d1 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d2-O_2w-As_3_d1 @atom:Se_3_d2 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d3-O_2w-As_3_d1 @atom:Se_3_d3 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Se_3_d5-O_2w-As_3_d1 @atom:Se_3_d5 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:In_3_d1-O_2w-As_3_d1 @atom:In_3_d1 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:In_3_d2-O_2w-As_3_d1 @atom:In_3_d2 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d2-O_2w-As_3_d1 @atom:Sn_3_d2 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Sn_3_d3-O_2w-As_3_d1 @atom:Sn_3_d3 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d2-O_2w-As_3_d1 @atom:Sb_3_d2 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d3-O_2w-As_3_d1 @atom:Sb_3_d3 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Sb_3_d4-O_2w-As_3_d1 @atom:Sb_3_d4 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d1-O_2w-As_3_d1 @atom:Te_3_d1 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d2-O_2w-As_3_d1 @atom:Te_3_d2 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d3-O_2w-As_3_d1 @atom:Te_3_d3 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Te_3_d5-O_2w-As_3_d1 @atom:Te_3_d5 @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Na-O_2w-As_3_d1 @atom:Na @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Ca-O_2w-As_3_d1 @atom:Ca @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Fe-O_2w-As_3_d1 @atom:Fe @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Zn-O_2w-As_3_d1 @atom:Zn @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Hw-O_2w-As_3_d1 @atom:H* @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:C_3w-O_2w-As_3_d1 @atom:C_3* @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:C_1w-O_2w-As_3_d1 @atom:C_1* @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:N_3w-O_2w-As_3_d1 @atom:N_3* @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:N_1w-O_2w-As_3_d1 @atom:N_1* @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:O_3w-O_2w-As_3_d1 @atom:O_3* @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:O_1w-O_2w-As_3_d1 @atom:O_1* @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:Fw-O_2w-As_3_d1 @atom:F* @atom:O_2* @atom:As_3_d1 @atom:* @dihedral:B_3-O_2w-As_3_d2 @atom:B_3 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Cl-O_2w-As_3_d2 @atom:Cl @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Br-O_2w-As_3_d2 @atom:Br @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:I-O_2w-As_3_d2 @atom:I @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Al_3_d1-O_2w-As_3_d2 @atom:Al_3_d1 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Al_3_d2-O_2w-As_3_d2 @atom:Al_3_d2 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Si_3-O_2w-As_3_d2 @atom:Si_3 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:P_3_d2-O_2w-As_3_d2 @atom:P_3_d2 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:P_3_d3-O_2w-As_3_d2 @atom:P_3_d3 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:P_3_d4-O_2w-As_3_d2 @atom:P_3_d4 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:S_3-O_2w-As_3_d2 @atom:S_3 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Ga_3-O_2w-As_3_d2 @atom:Ga_3 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d1-O_2w-As_3_d2 @atom:Ge_3_d1 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d2-O_2w-As_3_d2 @atom:Ge_3_d2 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Ge_3_d3-O_2w-As_3_d2 @atom:Ge_3_d3 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:As_3_d1-O_2w-As_3_d2 @atom:As_3_d1 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:As_3_d2-O_2w-As_3_d2 @atom:As_3_d2 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:As_3_d3-O_2w-As_3_d2 @atom:As_3_d3 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:As_3_d4-O_2w-As_3_d2 @atom:As_3_d4 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d1-O_2w-As_3_d2 @atom:Se_3_d1 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d2-O_2w-As_3_d2 @atom:Se_3_d2 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d3-O_2w-As_3_d2 @atom:Se_3_d3 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Se_3_d5-O_2w-As_3_d2 @atom:Se_3_d5 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:In_3_d1-O_2w-As_3_d2 @atom:In_3_d1 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:In_3_d2-O_2w-As_3_d2 @atom:In_3_d2 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d2-O_2w-As_3_d2 @atom:Sn_3_d2 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Sn_3_d3-O_2w-As_3_d2 @atom:Sn_3_d3 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d2-O_2w-As_3_d2 @atom:Sb_3_d2 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d3-O_2w-As_3_d2 @atom:Sb_3_d3 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Sb_3_d4-O_2w-As_3_d2 @atom:Sb_3_d4 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d1-O_2w-As_3_d2 @atom:Te_3_d1 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d2-O_2w-As_3_d2 @atom:Te_3_d2 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d3-O_2w-As_3_d2 @atom:Te_3_d3 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Te_3_d5-O_2w-As_3_d2 @atom:Te_3_d5 @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Na-O_2w-As_3_d2 @atom:Na @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Ca-O_2w-As_3_d2 @atom:Ca @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Fe-O_2w-As_3_d2 @atom:Fe @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Zn-O_2w-As_3_d2 @atom:Zn @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Hw-O_2w-As_3_d2 @atom:H* @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:C_3w-O_2w-As_3_d2 @atom:C_3* @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:C_1w-O_2w-As_3_d2 @atom:C_1* @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:N_3w-O_2w-As_3_d2 @atom:N_3* @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:N_1w-O_2w-As_3_d2 @atom:N_1* @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:O_3w-O_2w-As_3_d2 @atom:O_3* @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:O_1w-O_2w-As_3_d2 @atom:O_1* @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:Fw-O_2w-As_3_d2 @atom:F* @atom:O_2* @atom:As_3_d2 @atom:* @dihedral:B_3-O_2w-As_3_d3 @atom:B_3 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Cl-O_2w-As_3_d3 @atom:Cl @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Br-O_2w-As_3_d3 @atom:Br @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:I-O_2w-As_3_d3 @atom:I @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Al_3_d1-O_2w-As_3_d3 @atom:Al_3_d1 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Al_3_d2-O_2w-As_3_d3 @atom:Al_3_d2 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Si_3-O_2w-As_3_d3 @atom:Si_3 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:P_3_d2-O_2w-As_3_d3 @atom:P_3_d2 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:P_3_d3-O_2w-As_3_d3 @atom:P_3_d3 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:P_3_d4-O_2w-As_3_d3 @atom:P_3_d4 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:S_3-O_2w-As_3_d3 @atom:S_3 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Ga_3-O_2w-As_3_d3 @atom:Ga_3 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d1-O_2w-As_3_d3 @atom:Ge_3_d1 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d2-O_2w-As_3_d3 @atom:Ge_3_d2 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Ge_3_d3-O_2w-As_3_d3 @atom:Ge_3_d3 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:As_3_d1-O_2w-As_3_d3 @atom:As_3_d1 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:As_3_d2-O_2w-As_3_d3 @atom:As_3_d2 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:As_3_d3-O_2w-As_3_d3 @atom:As_3_d3 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:As_3_d4-O_2w-As_3_d3 @atom:As_3_d4 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d1-O_2w-As_3_d3 @atom:Se_3_d1 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d2-O_2w-As_3_d3 @atom:Se_3_d2 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d3-O_2w-As_3_d3 @atom:Se_3_d3 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Se_3_d5-O_2w-As_3_d3 @atom:Se_3_d5 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:In_3_d1-O_2w-As_3_d3 @atom:In_3_d1 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:In_3_d2-O_2w-As_3_d3 @atom:In_3_d2 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d2-O_2w-As_3_d3 @atom:Sn_3_d2 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Sn_3_d3-O_2w-As_3_d3 @atom:Sn_3_d3 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d2-O_2w-As_3_d3 @atom:Sb_3_d2 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d3-O_2w-As_3_d3 @atom:Sb_3_d3 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Sb_3_d4-O_2w-As_3_d3 @atom:Sb_3_d4 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d1-O_2w-As_3_d3 @atom:Te_3_d1 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d2-O_2w-As_3_d3 @atom:Te_3_d2 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d3-O_2w-As_3_d3 @atom:Te_3_d3 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Te_3_d5-O_2w-As_3_d3 @atom:Te_3_d5 @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Na-O_2w-As_3_d3 @atom:Na @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Ca-O_2w-As_3_d3 @atom:Ca @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Fe-O_2w-As_3_d3 @atom:Fe @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Zn-O_2w-As_3_d3 @atom:Zn @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Hw-O_2w-As_3_d3 @atom:H* @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:C_3w-O_2w-As_3_d3 @atom:C_3* @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:C_1w-O_2w-As_3_d3 @atom:C_1* @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:N_3w-O_2w-As_3_d3 @atom:N_3* @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:N_1w-O_2w-As_3_d3 @atom:N_1* @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:O_3w-O_2w-As_3_d3 @atom:O_3* @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:O_1w-O_2w-As_3_d3 @atom:O_1* @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:Fw-O_2w-As_3_d3 @atom:F* @atom:O_2* @atom:As_3_d3 @atom:* @dihedral:B_3-O_2w-As_3_d4 @atom:B_3 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Cl-O_2w-As_3_d4 @atom:Cl @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Br-O_2w-As_3_d4 @atom:Br @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:I-O_2w-As_3_d4 @atom:I @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Al_3_d1-O_2w-As_3_d4 @atom:Al_3_d1 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Al_3_d2-O_2w-As_3_d4 @atom:Al_3_d2 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Si_3-O_2w-As_3_d4 @atom:Si_3 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:P_3_d2-O_2w-As_3_d4 @atom:P_3_d2 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:P_3_d3-O_2w-As_3_d4 @atom:P_3_d3 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:P_3_d4-O_2w-As_3_d4 @atom:P_3_d4 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:S_3-O_2w-As_3_d4 @atom:S_3 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Ga_3-O_2w-As_3_d4 @atom:Ga_3 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d1-O_2w-As_3_d4 @atom:Ge_3_d1 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d2-O_2w-As_3_d4 @atom:Ge_3_d2 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Ge_3_d3-O_2w-As_3_d4 @atom:Ge_3_d3 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:As_3_d1-O_2w-As_3_d4 @atom:As_3_d1 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:As_3_d2-O_2w-As_3_d4 @atom:As_3_d2 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:As_3_d3-O_2w-As_3_d4 @atom:As_3_d3 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:As_3_d4-O_2w-As_3_d4 @atom:As_3_d4 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d1-O_2w-As_3_d4 @atom:Se_3_d1 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d2-O_2w-As_3_d4 @atom:Se_3_d2 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d3-O_2w-As_3_d4 @atom:Se_3_d3 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Se_3_d5-O_2w-As_3_d4 @atom:Se_3_d5 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:In_3_d1-O_2w-As_3_d4 @atom:In_3_d1 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:In_3_d2-O_2w-As_3_d4 @atom:In_3_d2 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d2-O_2w-As_3_d4 @atom:Sn_3_d2 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Sn_3_d3-O_2w-As_3_d4 @atom:Sn_3_d3 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d2-O_2w-As_3_d4 @atom:Sb_3_d2 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d3-O_2w-As_3_d4 @atom:Sb_3_d3 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Sb_3_d4-O_2w-As_3_d4 @atom:Sb_3_d4 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d1-O_2w-As_3_d4 @atom:Te_3_d1 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d2-O_2w-As_3_d4 @atom:Te_3_d2 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d3-O_2w-As_3_d4 @atom:Te_3_d3 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Te_3_d5-O_2w-As_3_d4 @atom:Te_3_d5 @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Na-O_2w-As_3_d4 @atom:Na @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Ca-O_2w-As_3_d4 @atom:Ca @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Fe-O_2w-As_3_d4 @atom:Fe @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Zn-O_2w-As_3_d4 @atom:Zn @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Hw-O_2w-As_3_d4 @atom:H* @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:C_3w-O_2w-As_3_d4 @atom:C_3* @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:C_1w-O_2w-As_3_d4 @atom:C_1* @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:N_3w-O_2w-As_3_d4 @atom:N_3* @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:N_1w-O_2w-As_3_d4 @atom:N_1* @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:O_3w-O_2w-As_3_d4 @atom:O_3* @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:O_1w-O_2w-As_3_d4 @atom:O_1* @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:Fw-O_2w-As_3_d4 @atom:F* @atom:O_2* @atom:As_3_d4 @atom:* @dihedral:B_3-O_2w-Se_3_d1 @atom:B_3 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Cl-O_2w-Se_3_d1 @atom:Cl @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Br-O_2w-Se_3_d1 @atom:Br @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:I-O_2w-Se_3_d1 @atom:I @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d1-O_2w-Se_3_d1 @atom:Al_3_d1 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Al_3_d2-O_2w-Se_3_d1 @atom:Al_3_d2 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Si_3-O_2w-Se_3_d1 @atom:Si_3 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:P_3_d2-O_2w-Se_3_d1 @atom:P_3_d2 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:P_3_d3-O_2w-Se_3_d1 @atom:P_3_d3 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:P_3_d4-O_2w-Se_3_d1 @atom:P_3_d4 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:S_3-O_2w-Se_3_d1 @atom:S_3 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Ga_3-O_2w-Se_3_d1 @atom:Ga_3 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d1-O_2w-Se_3_d1 @atom:Ge_3_d1 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d2-O_2w-Se_3_d1 @atom:Ge_3_d2 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Ge_3_d3-O_2w-Se_3_d1 @atom:Ge_3_d3 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d1-O_2w-Se_3_d1 @atom:As_3_d1 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d2-O_2w-Se_3_d1 @atom:As_3_d2 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d3-O_2w-Se_3_d1 @atom:As_3_d3 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:As_3_d4-O_2w-Se_3_d1 @atom:As_3_d4 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d1-O_2w-Se_3_d1 @atom:Se_3_d1 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d2-O_2w-Se_3_d1 @atom:Se_3_d2 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d3-O_2w-Se_3_d1 @atom:Se_3_d3 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Se_3_d5-O_2w-Se_3_d1 @atom:Se_3_d5 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:In_3_d1-O_2w-Se_3_d1 @atom:In_3_d1 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:In_3_d2-O_2w-Se_3_d1 @atom:In_3_d2 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d2-O_2w-Se_3_d1 @atom:Sn_3_d2 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Sn_3_d3-O_2w-Se_3_d1 @atom:Sn_3_d3 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d2-O_2w-Se_3_d1 @atom:Sb_3_d2 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d3-O_2w-Se_3_d1 @atom:Sb_3_d3 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Sb_3_d4-O_2w-Se_3_d1 @atom:Sb_3_d4 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d1-O_2w-Se_3_d1 @atom:Te_3_d1 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d2-O_2w-Se_3_d1 @atom:Te_3_d2 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d3-O_2w-Se_3_d1 @atom:Te_3_d3 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Te_3_d5-O_2w-Se_3_d1 @atom:Te_3_d5 @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Na-O_2w-Se_3_d1 @atom:Na @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Ca-O_2w-Se_3_d1 @atom:Ca @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Fe-O_2w-Se_3_d1 @atom:Fe @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Zn-O_2w-Se_3_d1 @atom:Zn @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Hw-O_2w-Se_3_d1 @atom:H* @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:C_3w-O_2w-Se_3_d1 @atom:C_3* @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:C_1w-O_2w-Se_3_d1 @atom:C_1* @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:N_3w-O_2w-Se_3_d1 @atom:N_3* @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:N_1w-O_2w-Se_3_d1 @atom:N_1* @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:O_3w-O_2w-Se_3_d1 @atom:O_3* @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:O_1w-O_2w-Se_3_d1 @atom:O_1* @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:Fw-O_2w-Se_3_d1 @atom:F* @atom:O_2* @atom:Se_3_d1 @atom:* @dihedral:B_3-O_2w-Se_3_d2 @atom:B_3 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Cl-O_2w-Se_3_d2 @atom:Cl @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Br-O_2w-Se_3_d2 @atom:Br @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:I-O_2w-Se_3_d2 @atom:I @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d1-O_2w-Se_3_d2 @atom:Al_3_d1 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Al_3_d2-O_2w-Se_3_d2 @atom:Al_3_d2 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Si_3-O_2w-Se_3_d2 @atom:Si_3 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:P_3_d2-O_2w-Se_3_d2 @atom:P_3_d2 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:P_3_d3-O_2w-Se_3_d2 @atom:P_3_d3 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:P_3_d4-O_2w-Se_3_d2 @atom:P_3_d4 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:S_3-O_2w-Se_3_d2 @atom:S_3 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Ga_3-O_2w-Se_3_d2 @atom:Ga_3 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d1-O_2w-Se_3_d2 @atom:Ge_3_d1 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d2-O_2w-Se_3_d2 @atom:Ge_3_d2 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Ge_3_d3-O_2w-Se_3_d2 @atom:Ge_3_d3 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d1-O_2w-Se_3_d2 @atom:As_3_d1 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d2-O_2w-Se_3_d2 @atom:As_3_d2 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d3-O_2w-Se_3_d2 @atom:As_3_d3 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:As_3_d4-O_2w-Se_3_d2 @atom:As_3_d4 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d1-O_2w-Se_3_d2 @atom:Se_3_d1 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d2-O_2w-Se_3_d2 @atom:Se_3_d2 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d3-O_2w-Se_3_d2 @atom:Se_3_d3 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Se_3_d5-O_2w-Se_3_d2 @atom:Se_3_d5 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:In_3_d1-O_2w-Se_3_d2 @atom:In_3_d1 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:In_3_d2-O_2w-Se_3_d2 @atom:In_3_d2 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d2-O_2w-Se_3_d2 @atom:Sn_3_d2 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Sn_3_d3-O_2w-Se_3_d2 @atom:Sn_3_d3 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d2-O_2w-Se_3_d2 @atom:Sb_3_d2 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d3-O_2w-Se_3_d2 @atom:Sb_3_d3 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Sb_3_d4-O_2w-Se_3_d2 @atom:Sb_3_d4 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d1-O_2w-Se_3_d2 @atom:Te_3_d1 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d2-O_2w-Se_3_d2 @atom:Te_3_d2 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d3-O_2w-Se_3_d2 @atom:Te_3_d3 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Te_3_d5-O_2w-Se_3_d2 @atom:Te_3_d5 @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Na-O_2w-Se_3_d2 @atom:Na @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Ca-O_2w-Se_3_d2 @atom:Ca @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Fe-O_2w-Se_3_d2 @atom:Fe @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Zn-O_2w-Se_3_d2 @atom:Zn @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Hw-O_2w-Se_3_d2 @atom:H* @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:C_3w-O_2w-Se_3_d2 @atom:C_3* @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:C_1w-O_2w-Se_3_d2 @atom:C_1* @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:N_3w-O_2w-Se_3_d2 @atom:N_3* @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:N_1w-O_2w-Se_3_d2 @atom:N_1* @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:O_3w-O_2w-Se_3_d2 @atom:O_3* @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:O_1w-O_2w-Se_3_d2 @atom:O_1* @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:Fw-O_2w-Se_3_d2 @atom:F* @atom:O_2* @atom:Se_3_d2 @atom:* @dihedral:B_3-O_2w-Se_3_d3 @atom:B_3 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Cl-O_2w-Se_3_d3 @atom:Cl @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Br-O_2w-Se_3_d3 @atom:Br @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:I-O_2w-Se_3_d3 @atom:I @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d1-O_2w-Se_3_d3 @atom:Al_3_d1 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Al_3_d2-O_2w-Se_3_d3 @atom:Al_3_d2 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Si_3-O_2w-Se_3_d3 @atom:Si_3 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:P_3_d2-O_2w-Se_3_d3 @atom:P_3_d2 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:P_3_d3-O_2w-Se_3_d3 @atom:P_3_d3 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:P_3_d4-O_2w-Se_3_d3 @atom:P_3_d4 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:S_3-O_2w-Se_3_d3 @atom:S_3 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Ga_3-O_2w-Se_3_d3 @atom:Ga_3 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d1-O_2w-Se_3_d3 @atom:Ge_3_d1 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d2-O_2w-Se_3_d3 @atom:Ge_3_d2 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Ge_3_d3-O_2w-Se_3_d3 @atom:Ge_3_d3 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d1-O_2w-Se_3_d3 @atom:As_3_d1 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d2-O_2w-Se_3_d3 @atom:As_3_d2 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d3-O_2w-Se_3_d3 @atom:As_3_d3 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:As_3_d4-O_2w-Se_3_d3 @atom:As_3_d4 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d1-O_2w-Se_3_d3 @atom:Se_3_d1 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d2-O_2w-Se_3_d3 @atom:Se_3_d2 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d3-O_2w-Se_3_d3 @atom:Se_3_d3 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Se_3_d5-O_2w-Se_3_d3 @atom:Se_3_d5 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:In_3_d1-O_2w-Se_3_d3 @atom:In_3_d1 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:In_3_d2-O_2w-Se_3_d3 @atom:In_3_d2 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d2-O_2w-Se_3_d3 @atom:Sn_3_d2 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Sn_3_d3-O_2w-Se_3_d3 @atom:Sn_3_d3 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d2-O_2w-Se_3_d3 @atom:Sb_3_d2 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d3-O_2w-Se_3_d3 @atom:Sb_3_d3 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Sb_3_d4-O_2w-Se_3_d3 @atom:Sb_3_d4 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d1-O_2w-Se_3_d3 @atom:Te_3_d1 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d2-O_2w-Se_3_d3 @atom:Te_3_d2 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d3-O_2w-Se_3_d3 @atom:Te_3_d3 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Te_3_d5-O_2w-Se_3_d3 @atom:Te_3_d5 @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Na-O_2w-Se_3_d3 @atom:Na @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Ca-O_2w-Se_3_d3 @atom:Ca @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Fe-O_2w-Se_3_d3 @atom:Fe @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Zn-O_2w-Se_3_d3 @atom:Zn @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Hw-O_2w-Se_3_d3 @atom:H* @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:C_3w-O_2w-Se_3_d3 @atom:C_3* @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:C_1w-O_2w-Se_3_d3 @atom:C_1* @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:N_3w-O_2w-Se_3_d3 @atom:N_3* @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:N_1w-O_2w-Se_3_d3 @atom:N_1* @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:O_3w-O_2w-Se_3_d3 @atom:O_3* @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:O_1w-O_2w-Se_3_d3 @atom:O_1* @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:Fw-O_2w-Se_3_d3 @atom:F* @atom:O_2* @atom:Se_3_d3 @atom:* @dihedral:B_3-O_2w-Se_3_d5 @atom:B_3 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Cl-O_2w-Se_3_d5 @atom:Cl @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Br-O_2w-Se_3_d5 @atom:Br @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:I-O_2w-Se_3_d5 @atom:I @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d1-O_2w-Se_3_d5 @atom:Al_3_d1 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Al_3_d2-O_2w-Se_3_d5 @atom:Al_3_d2 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Si_3-O_2w-Se_3_d5 @atom:Si_3 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:P_3_d2-O_2w-Se_3_d5 @atom:P_3_d2 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:P_3_d3-O_2w-Se_3_d5 @atom:P_3_d3 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:P_3_d4-O_2w-Se_3_d5 @atom:P_3_d4 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:S_3-O_2w-Se_3_d5 @atom:S_3 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Ga_3-O_2w-Se_3_d5 @atom:Ga_3 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d1-O_2w-Se_3_d5 @atom:Ge_3_d1 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d2-O_2w-Se_3_d5 @atom:Ge_3_d2 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Ge_3_d3-O_2w-Se_3_d5 @atom:Ge_3_d3 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d1-O_2w-Se_3_d5 @atom:As_3_d1 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d2-O_2w-Se_3_d5 @atom:As_3_d2 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d3-O_2w-Se_3_d5 @atom:As_3_d3 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:As_3_d4-O_2w-Se_3_d5 @atom:As_3_d4 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d1-O_2w-Se_3_d5 @atom:Se_3_d1 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d2-O_2w-Se_3_d5 @atom:Se_3_d2 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d3-O_2w-Se_3_d5 @atom:Se_3_d3 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Se_3_d5-O_2w-Se_3_d5 @atom:Se_3_d5 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:In_3_d1-O_2w-Se_3_d5 @atom:In_3_d1 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:In_3_d2-O_2w-Se_3_d5 @atom:In_3_d2 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d2-O_2w-Se_3_d5 @atom:Sn_3_d2 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Sn_3_d3-O_2w-Se_3_d5 @atom:Sn_3_d3 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d2-O_2w-Se_3_d5 @atom:Sb_3_d2 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d3-O_2w-Se_3_d5 @atom:Sb_3_d3 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Sb_3_d4-O_2w-Se_3_d5 @atom:Sb_3_d4 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d1-O_2w-Se_3_d5 @atom:Te_3_d1 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d2-O_2w-Se_3_d5 @atom:Te_3_d2 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d3-O_2w-Se_3_d5 @atom:Te_3_d3 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Te_3_d5-O_2w-Se_3_d5 @atom:Te_3_d5 @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Na-O_2w-Se_3_d5 @atom:Na @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Ca-O_2w-Se_3_d5 @atom:Ca @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Fe-O_2w-Se_3_d5 @atom:Fe @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Zn-O_2w-Se_3_d5 @atom:Zn @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Hw-O_2w-Se_3_d5 @atom:H* @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:C_3w-O_2w-Se_3_d5 @atom:C_3* @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:C_1w-O_2w-Se_3_d5 @atom:C_1* @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:N_3w-O_2w-Se_3_d5 @atom:N_3* @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:N_1w-O_2w-Se_3_d5 @atom:N_1* @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:O_3w-O_2w-Se_3_d5 @atom:O_3* @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:O_1w-O_2w-Se_3_d5 @atom:O_1* @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:Fw-O_2w-Se_3_d5 @atom:F* @atom:O_2* @atom:Se_3_d5 @atom:* @dihedral:B_3-O_2w-In_3_d1 @atom:B_3 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Cl-O_2w-In_3_d1 @atom:Cl @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Br-O_2w-In_3_d1 @atom:Br @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:I-O_2w-In_3_d1 @atom:I @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Al_3_d1-O_2w-In_3_d1 @atom:Al_3_d1 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Al_3_d2-O_2w-In_3_d1 @atom:Al_3_d2 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Si_3-O_2w-In_3_d1 @atom:Si_3 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:P_3_d2-O_2w-In_3_d1 @atom:P_3_d2 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:P_3_d3-O_2w-In_3_d1 @atom:P_3_d3 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:P_3_d4-O_2w-In_3_d1 @atom:P_3_d4 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:S_3-O_2w-In_3_d1 @atom:S_3 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Ga_3-O_2w-In_3_d1 @atom:Ga_3 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d1-O_2w-In_3_d1 @atom:Ge_3_d1 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d2-O_2w-In_3_d1 @atom:Ge_3_d2 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Ge_3_d3-O_2w-In_3_d1 @atom:Ge_3_d3 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:As_3_d1-O_2w-In_3_d1 @atom:As_3_d1 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:As_3_d2-O_2w-In_3_d1 @atom:As_3_d2 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:As_3_d3-O_2w-In_3_d1 @atom:As_3_d3 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:As_3_d4-O_2w-In_3_d1 @atom:As_3_d4 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d1-O_2w-In_3_d1 @atom:Se_3_d1 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d2-O_2w-In_3_d1 @atom:Se_3_d2 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d3-O_2w-In_3_d1 @atom:Se_3_d3 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Se_3_d5-O_2w-In_3_d1 @atom:Se_3_d5 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:In_3_d1-O_2w-In_3_d1 @atom:In_3_d1 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:In_3_d2-O_2w-In_3_d1 @atom:In_3_d2 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d2-O_2w-In_3_d1 @atom:Sn_3_d2 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Sn_3_d3-O_2w-In_3_d1 @atom:Sn_3_d3 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d2-O_2w-In_3_d1 @atom:Sb_3_d2 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d3-O_2w-In_3_d1 @atom:Sb_3_d3 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Sb_3_d4-O_2w-In_3_d1 @atom:Sb_3_d4 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d1-O_2w-In_3_d1 @atom:Te_3_d1 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d2-O_2w-In_3_d1 @atom:Te_3_d2 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d3-O_2w-In_3_d1 @atom:Te_3_d3 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Te_3_d5-O_2w-In_3_d1 @atom:Te_3_d5 @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Na-O_2w-In_3_d1 @atom:Na @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Ca-O_2w-In_3_d1 @atom:Ca @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Fe-O_2w-In_3_d1 @atom:Fe @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Zn-O_2w-In_3_d1 @atom:Zn @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Hw-O_2w-In_3_d1 @atom:H* @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:C_3w-O_2w-In_3_d1 @atom:C_3* @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:C_1w-O_2w-In_3_d1 @atom:C_1* @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:N_3w-O_2w-In_3_d1 @atom:N_3* @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:N_1w-O_2w-In_3_d1 @atom:N_1* @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:O_3w-O_2w-In_3_d1 @atom:O_3* @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:O_1w-O_2w-In_3_d1 @atom:O_1* @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:Fw-O_2w-In_3_d1 @atom:F* @atom:O_2* @atom:In_3_d1 @atom:* @dihedral:B_3-O_2w-In_3_d2 @atom:B_3 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Cl-O_2w-In_3_d2 @atom:Cl @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Br-O_2w-In_3_d2 @atom:Br @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:I-O_2w-In_3_d2 @atom:I @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Al_3_d1-O_2w-In_3_d2 @atom:Al_3_d1 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Al_3_d2-O_2w-In_3_d2 @atom:Al_3_d2 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Si_3-O_2w-In_3_d2 @atom:Si_3 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:P_3_d2-O_2w-In_3_d2 @atom:P_3_d2 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:P_3_d3-O_2w-In_3_d2 @atom:P_3_d3 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:P_3_d4-O_2w-In_3_d2 @atom:P_3_d4 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:S_3-O_2w-In_3_d2 @atom:S_3 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Ga_3-O_2w-In_3_d2 @atom:Ga_3 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d1-O_2w-In_3_d2 @atom:Ge_3_d1 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d2-O_2w-In_3_d2 @atom:Ge_3_d2 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Ge_3_d3-O_2w-In_3_d2 @atom:Ge_3_d3 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:As_3_d1-O_2w-In_3_d2 @atom:As_3_d1 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:As_3_d2-O_2w-In_3_d2 @atom:As_3_d2 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:As_3_d3-O_2w-In_3_d2 @atom:As_3_d3 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:As_3_d4-O_2w-In_3_d2 @atom:As_3_d4 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d1-O_2w-In_3_d2 @atom:Se_3_d1 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d2-O_2w-In_3_d2 @atom:Se_3_d2 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d3-O_2w-In_3_d2 @atom:Se_3_d3 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Se_3_d5-O_2w-In_3_d2 @atom:Se_3_d5 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:In_3_d1-O_2w-In_3_d2 @atom:In_3_d1 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:In_3_d2-O_2w-In_3_d2 @atom:In_3_d2 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d2-O_2w-In_3_d2 @atom:Sn_3_d2 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Sn_3_d3-O_2w-In_3_d2 @atom:Sn_3_d3 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d2-O_2w-In_3_d2 @atom:Sb_3_d2 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d3-O_2w-In_3_d2 @atom:Sb_3_d3 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Sb_3_d4-O_2w-In_3_d2 @atom:Sb_3_d4 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d1-O_2w-In_3_d2 @atom:Te_3_d1 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d2-O_2w-In_3_d2 @atom:Te_3_d2 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d3-O_2w-In_3_d2 @atom:Te_3_d3 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Te_3_d5-O_2w-In_3_d2 @atom:Te_3_d5 @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Na-O_2w-In_3_d2 @atom:Na @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Ca-O_2w-In_3_d2 @atom:Ca @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Fe-O_2w-In_3_d2 @atom:Fe @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Zn-O_2w-In_3_d2 @atom:Zn @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Hw-O_2w-In_3_d2 @atom:H* @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:C_3w-O_2w-In_3_d2 @atom:C_3* @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:C_1w-O_2w-In_3_d2 @atom:C_1* @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:N_3w-O_2w-In_3_d2 @atom:N_3* @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:N_1w-O_2w-In_3_d2 @atom:N_1* @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:O_3w-O_2w-In_3_d2 @atom:O_3* @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:O_1w-O_2w-In_3_d2 @atom:O_1* @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:Fw-O_2w-In_3_d2 @atom:F* @atom:O_2* @atom:In_3_d2 @atom:* @dihedral:B_3-O_2w-Sn_3_d2 @atom:B_3 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Cl-O_2w-Sn_3_d2 @atom:Cl @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Br-O_2w-Sn_3_d2 @atom:Br @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:I-O_2w-Sn_3_d2 @atom:I @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d1-O_2w-Sn_3_d2 @atom:Al_3_d1 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Al_3_d2-O_2w-Sn_3_d2 @atom:Al_3_d2 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Si_3-O_2w-Sn_3_d2 @atom:Si_3 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d2-O_2w-Sn_3_d2 @atom:P_3_d2 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d3-O_2w-Sn_3_d2 @atom:P_3_d3 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:P_3_d4-O_2w-Sn_3_d2 @atom:P_3_d4 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:S_3-O_2w-Sn_3_d2 @atom:S_3 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Ga_3-O_2w-Sn_3_d2 @atom:Ga_3 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d1-O_2w-Sn_3_d2 @atom:Ge_3_d1 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d2-O_2w-Sn_3_d2 @atom:Ge_3_d2 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Ge_3_d3-O_2w-Sn_3_d2 @atom:Ge_3_d3 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d1-O_2w-Sn_3_d2 @atom:As_3_d1 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d2-O_2w-Sn_3_d2 @atom:As_3_d2 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d3-O_2w-Sn_3_d2 @atom:As_3_d3 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:As_3_d4-O_2w-Sn_3_d2 @atom:As_3_d4 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d1-O_2w-Sn_3_d2 @atom:Se_3_d1 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d2-O_2w-Sn_3_d2 @atom:Se_3_d2 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d3-O_2w-Sn_3_d2 @atom:Se_3_d3 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Se_3_d5-O_2w-Sn_3_d2 @atom:Se_3_d5 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d1-O_2w-Sn_3_d2 @atom:In_3_d1 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:In_3_d2-O_2w-Sn_3_d2 @atom:In_3_d2 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d2-O_2w-Sn_3_d2 @atom:Sn_3_d2 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Sn_3_d3-O_2w-Sn_3_d2 @atom:Sn_3_d3 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d2-O_2w-Sn_3_d2 @atom:Sb_3_d2 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d3-O_2w-Sn_3_d2 @atom:Sb_3_d3 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Sb_3_d4-O_2w-Sn_3_d2 @atom:Sb_3_d4 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d1-O_2w-Sn_3_d2 @atom:Te_3_d1 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d2-O_2w-Sn_3_d2 @atom:Te_3_d2 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d3-O_2w-Sn_3_d2 @atom:Te_3_d3 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Te_3_d5-O_2w-Sn_3_d2 @atom:Te_3_d5 @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Na-O_2w-Sn_3_d2 @atom:Na @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Ca-O_2w-Sn_3_d2 @atom:Ca @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Fe-O_2w-Sn_3_d2 @atom:Fe @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Zn-O_2w-Sn_3_d2 @atom:Zn @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Hw-O_2w-Sn_3_d2 @atom:H* @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:C_3w-O_2w-Sn_3_d2 @atom:C_3* @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:C_1w-O_2w-Sn_3_d2 @atom:C_1* @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:N_3w-O_2w-Sn_3_d2 @atom:N_3* @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:N_1w-O_2w-Sn_3_d2 @atom:N_1* @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:O_3w-O_2w-Sn_3_d2 @atom:O_3* @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:O_1w-O_2w-Sn_3_d2 @atom:O_1* @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:Fw-O_2w-Sn_3_d2 @atom:F* @atom:O_2* @atom:Sn_3_d2 @atom:* @dihedral:B_3-O_2w-Sn_3_d3 @atom:B_3 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Cl-O_2w-Sn_3_d3 @atom:Cl @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Br-O_2w-Sn_3_d3 @atom:Br @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:I-O_2w-Sn_3_d3 @atom:I @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d1-O_2w-Sn_3_d3 @atom:Al_3_d1 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Al_3_d2-O_2w-Sn_3_d3 @atom:Al_3_d2 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Si_3-O_2w-Sn_3_d3 @atom:Si_3 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d2-O_2w-Sn_3_d3 @atom:P_3_d2 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d3-O_2w-Sn_3_d3 @atom:P_3_d3 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:P_3_d4-O_2w-Sn_3_d3 @atom:P_3_d4 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:S_3-O_2w-Sn_3_d3 @atom:S_3 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Ga_3-O_2w-Sn_3_d3 @atom:Ga_3 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d1-O_2w-Sn_3_d3 @atom:Ge_3_d1 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d2-O_2w-Sn_3_d3 @atom:Ge_3_d2 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Ge_3_d3-O_2w-Sn_3_d3 @atom:Ge_3_d3 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d1-O_2w-Sn_3_d3 @atom:As_3_d1 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d2-O_2w-Sn_3_d3 @atom:As_3_d2 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d3-O_2w-Sn_3_d3 @atom:As_3_d3 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:As_3_d4-O_2w-Sn_3_d3 @atom:As_3_d4 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d1-O_2w-Sn_3_d3 @atom:Se_3_d1 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d2-O_2w-Sn_3_d3 @atom:Se_3_d2 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d3-O_2w-Sn_3_d3 @atom:Se_3_d3 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Se_3_d5-O_2w-Sn_3_d3 @atom:Se_3_d5 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d1-O_2w-Sn_3_d3 @atom:In_3_d1 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:In_3_d2-O_2w-Sn_3_d3 @atom:In_3_d2 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d2-O_2w-Sn_3_d3 @atom:Sn_3_d2 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Sn_3_d3-O_2w-Sn_3_d3 @atom:Sn_3_d3 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d2-O_2w-Sn_3_d3 @atom:Sb_3_d2 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d3-O_2w-Sn_3_d3 @atom:Sb_3_d3 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Sb_3_d4-O_2w-Sn_3_d3 @atom:Sb_3_d4 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d1-O_2w-Sn_3_d3 @atom:Te_3_d1 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d2-O_2w-Sn_3_d3 @atom:Te_3_d2 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d3-O_2w-Sn_3_d3 @atom:Te_3_d3 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Te_3_d5-O_2w-Sn_3_d3 @atom:Te_3_d5 @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Na-O_2w-Sn_3_d3 @atom:Na @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Ca-O_2w-Sn_3_d3 @atom:Ca @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Fe-O_2w-Sn_3_d3 @atom:Fe @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Zn-O_2w-Sn_3_d3 @atom:Zn @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Hw-O_2w-Sn_3_d3 @atom:H* @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:C_3w-O_2w-Sn_3_d3 @atom:C_3* @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:C_1w-O_2w-Sn_3_d3 @atom:C_1* @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:N_3w-O_2w-Sn_3_d3 @atom:N_3* @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:N_1w-O_2w-Sn_3_d3 @atom:N_1* @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:O_3w-O_2w-Sn_3_d3 @atom:O_3* @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:O_1w-O_2w-Sn_3_d3 @atom:O_1* @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:Fw-O_2w-Sn_3_d3 @atom:F* @atom:O_2* @atom:Sn_3_d3 @atom:* @dihedral:B_3-O_2w-Sb_3_d2 @atom:B_3 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Cl-O_2w-Sb_3_d2 @atom:Cl @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Br-O_2w-Sb_3_d2 @atom:Br @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:I-O_2w-Sb_3_d2 @atom:I @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d1-O_2w-Sb_3_d2 @atom:Al_3_d1 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Al_3_d2-O_2w-Sb_3_d2 @atom:Al_3_d2 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Si_3-O_2w-Sb_3_d2 @atom:Si_3 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d2-O_2w-Sb_3_d2 @atom:P_3_d2 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d3-O_2w-Sb_3_d2 @atom:P_3_d3 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:P_3_d4-O_2w-Sb_3_d2 @atom:P_3_d4 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:S_3-O_2w-Sb_3_d2 @atom:S_3 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Ga_3-O_2w-Sb_3_d2 @atom:Ga_3 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d1-O_2w-Sb_3_d2 @atom:Ge_3_d1 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d2-O_2w-Sb_3_d2 @atom:Ge_3_d2 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Ge_3_d3-O_2w-Sb_3_d2 @atom:Ge_3_d3 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d1-O_2w-Sb_3_d2 @atom:As_3_d1 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d2-O_2w-Sb_3_d2 @atom:As_3_d2 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d3-O_2w-Sb_3_d2 @atom:As_3_d3 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:As_3_d4-O_2w-Sb_3_d2 @atom:As_3_d4 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d1-O_2w-Sb_3_d2 @atom:Se_3_d1 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d2-O_2w-Sb_3_d2 @atom:Se_3_d2 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d3-O_2w-Sb_3_d2 @atom:Se_3_d3 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Se_3_d5-O_2w-Sb_3_d2 @atom:Se_3_d5 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d1-O_2w-Sb_3_d2 @atom:In_3_d1 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:In_3_d2-O_2w-Sb_3_d2 @atom:In_3_d2 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d2-O_2w-Sb_3_d2 @atom:Sn_3_d2 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Sn_3_d3-O_2w-Sb_3_d2 @atom:Sn_3_d3 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d2-O_2w-Sb_3_d2 @atom:Sb_3_d2 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d3-O_2w-Sb_3_d2 @atom:Sb_3_d3 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Sb_3_d4-O_2w-Sb_3_d2 @atom:Sb_3_d4 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d1-O_2w-Sb_3_d2 @atom:Te_3_d1 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d2-O_2w-Sb_3_d2 @atom:Te_3_d2 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d3-O_2w-Sb_3_d2 @atom:Te_3_d3 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Te_3_d5-O_2w-Sb_3_d2 @atom:Te_3_d5 @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Na-O_2w-Sb_3_d2 @atom:Na @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Ca-O_2w-Sb_3_d2 @atom:Ca @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Fe-O_2w-Sb_3_d2 @atom:Fe @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Zn-O_2w-Sb_3_d2 @atom:Zn @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Hw-O_2w-Sb_3_d2 @atom:H* @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:C_3w-O_2w-Sb_3_d2 @atom:C_3* @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:C_1w-O_2w-Sb_3_d2 @atom:C_1* @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:N_3w-O_2w-Sb_3_d2 @atom:N_3* @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:N_1w-O_2w-Sb_3_d2 @atom:N_1* @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:O_3w-O_2w-Sb_3_d2 @atom:O_3* @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:O_1w-O_2w-Sb_3_d2 @atom:O_1* @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:Fw-O_2w-Sb_3_d2 @atom:F* @atom:O_2* @atom:Sb_3_d2 @atom:* @dihedral:B_3-O_2w-Sb_3_d3 @atom:B_3 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Cl-O_2w-Sb_3_d3 @atom:Cl @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Br-O_2w-Sb_3_d3 @atom:Br @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:I-O_2w-Sb_3_d3 @atom:I @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d1-O_2w-Sb_3_d3 @atom:Al_3_d1 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Al_3_d2-O_2w-Sb_3_d3 @atom:Al_3_d2 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Si_3-O_2w-Sb_3_d3 @atom:Si_3 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d2-O_2w-Sb_3_d3 @atom:P_3_d2 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d3-O_2w-Sb_3_d3 @atom:P_3_d3 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:P_3_d4-O_2w-Sb_3_d3 @atom:P_3_d4 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:S_3-O_2w-Sb_3_d3 @atom:S_3 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Ga_3-O_2w-Sb_3_d3 @atom:Ga_3 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d1-O_2w-Sb_3_d3 @atom:Ge_3_d1 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d2-O_2w-Sb_3_d3 @atom:Ge_3_d2 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Ge_3_d3-O_2w-Sb_3_d3 @atom:Ge_3_d3 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d1-O_2w-Sb_3_d3 @atom:As_3_d1 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d2-O_2w-Sb_3_d3 @atom:As_3_d2 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d3-O_2w-Sb_3_d3 @atom:As_3_d3 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:As_3_d4-O_2w-Sb_3_d3 @atom:As_3_d4 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d1-O_2w-Sb_3_d3 @atom:Se_3_d1 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d2-O_2w-Sb_3_d3 @atom:Se_3_d2 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d3-O_2w-Sb_3_d3 @atom:Se_3_d3 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Se_3_d5-O_2w-Sb_3_d3 @atom:Se_3_d5 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d1-O_2w-Sb_3_d3 @atom:In_3_d1 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:In_3_d2-O_2w-Sb_3_d3 @atom:In_3_d2 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d2-O_2w-Sb_3_d3 @atom:Sn_3_d2 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Sn_3_d3-O_2w-Sb_3_d3 @atom:Sn_3_d3 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d2-O_2w-Sb_3_d3 @atom:Sb_3_d2 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d3-O_2w-Sb_3_d3 @atom:Sb_3_d3 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Sb_3_d4-O_2w-Sb_3_d3 @atom:Sb_3_d4 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d1-O_2w-Sb_3_d3 @atom:Te_3_d1 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d2-O_2w-Sb_3_d3 @atom:Te_3_d2 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d3-O_2w-Sb_3_d3 @atom:Te_3_d3 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Te_3_d5-O_2w-Sb_3_d3 @atom:Te_3_d5 @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Na-O_2w-Sb_3_d3 @atom:Na @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Ca-O_2w-Sb_3_d3 @atom:Ca @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Fe-O_2w-Sb_3_d3 @atom:Fe @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Zn-O_2w-Sb_3_d3 @atom:Zn @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Hw-O_2w-Sb_3_d3 @atom:H* @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:C_3w-O_2w-Sb_3_d3 @atom:C_3* @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:C_1w-O_2w-Sb_3_d3 @atom:C_1* @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:N_3w-O_2w-Sb_3_d3 @atom:N_3* @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:N_1w-O_2w-Sb_3_d3 @atom:N_1* @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:O_3w-O_2w-Sb_3_d3 @atom:O_3* @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:O_1w-O_2w-Sb_3_d3 @atom:O_1* @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:Fw-O_2w-Sb_3_d3 @atom:F* @atom:O_2* @atom:Sb_3_d3 @atom:* @dihedral:B_3-O_2w-Sb_3_d4 @atom:B_3 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Cl-O_2w-Sb_3_d4 @atom:Cl @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Br-O_2w-Sb_3_d4 @atom:Br @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:I-O_2w-Sb_3_d4 @atom:I @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d1-O_2w-Sb_3_d4 @atom:Al_3_d1 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Al_3_d2-O_2w-Sb_3_d4 @atom:Al_3_d2 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Si_3-O_2w-Sb_3_d4 @atom:Si_3 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d2-O_2w-Sb_3_d4 @atom:P_3_d2 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d3-O_2w-Sb_3_d4 @atom:P_3_d3 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:P_3_d4-O_2w-Sb_3_d4 @atom:P_3_d4 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:S_3-O_2w-Sb_3_d4 @atom:S_3 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Ga_3-O_2w-Sb_3_d4 @atom:Ga_3 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d1-O_2w-Sb_3_d4 @atom:Ge_3_d1 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d2-O_2w-Sb_3_d4 @atom:Ge_3_d2 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Ge_3_d3-O_2w-Sb_3_d4 @atom:Ge_3_d3 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d1-O_2w-Sb_3_d4 @atom:As_3_d1 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d2-O_2w-Sb_3_d4 @atom:As_3_d2 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d3-O_2w-Sb_3_d4 @atom:As_3_d3 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:As_3_d4-O_2w-Sb_3_d4 @atom:As_3_d4 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d1-O_2w-Sb_3_d4 @atom:Se_3_d1 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d2-O_2w-Sb_3_d4 @atom:Se_3_d2 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d3-O_2w-Sb_3_d4 @atom:Se_3_d3 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Se_3_d5-O_2w-Sb_3_d4 @atom:Se_3_d5 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d1-O_2w-Sb_3_d4 @atom:In_3_d1 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:In_3_d2-O_2w-Sb_3_d4 @atom:In_3_d2 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d2-O_2w-Sb_3_d4 @atom:Sn_3_d2 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Sn_3_d3-O_2w-Sb_3_d4 @atom:Sn_3_d3 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d2-O_2w-Sb_3_d4 @atom:Sb_3_d2 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d3-O_2w-Sb_3_d4 @atom:Sb_3_d3 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Sb_3_d4-O_2w-Sb_3_d4 @atom:Sb_3_d4 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d1-O_2w-Sb_3_d4 @atom:Te_3_d1 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d2-O_2w-Sb_3_d4 @atom:Te_3_d2 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d3-O_2w-Sb_3_d4 @atom:Te_3_d3 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Te_3_d5-O_2w-Sb_3_d4 @atom:Te_3_d5 @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Na-O_2w-Sb_3_d4 @atom:Na @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Ca-O_2w-Sb_3_d4 @atom:Ca @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Fe-O_2w-Sb_3_d4 @atom:Fe @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Zn-O_2w-Sb_3_d4 @atom:Zn @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Hw-O_2w-Sb_3_d4 @atom:H* @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:C_3w-O_2w-Sb_3_d4 @atom:C_3* @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:C_1w-O_2w-Sb_3_d4 @atom:C_1* @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:N_3w-O_2w-Sb_3_d4 @atom:N_3* @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:N_1w-O_2w-Sb_3_d4 @atom:N_1* @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:O_3w-O_2w-Sb_3_d4 @atom:O_3* @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:O_1w-O_2w-Sb_3_d4 @atom:O_1* @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:Fw-O_2w-Sb_3_d4 @atom:F* @atom:O_2* @atom:Sb_3_d4 @atom:* @dihedral:B_3-O_2w-Te_3_d1 @atom:B_3 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Cl-O_2w-Te_3_d1 @atom:Cl @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Br-O_2w-Te_3_d1 @atom:Br @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:I-O_2w-Te_3_d1 @atom:I @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d1-O_2w-Te_3_d1 @atom:Al_3_d1 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Al_3_d2-O_2w-Te_3_d1 @atom:Al_3_d2 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Si_3-O_2w-Te_3_d1 @atom:Si_3 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:P_3_d2-O_2w-Te_3_d1 @atom:P_3_d2 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:P_3_d3-O_2w-Te_3_d1 @atom:P_3_d3 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:P_3_d4-O_2w-Te_3_d1 @atom:P_3_d4 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:S_3-O_2w-Te_3_d1 @atom:S_3 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Ga_3-O_2w-Te_3_d1 @atom:Ga_3 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d1-O_2w-Te_3_d1 @atom:Ge_3_d1 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d2-O_2w-Te_3_d1 @atom:Ge_3_d2 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Ge_3_d3-O_2w-Te_3_d1 @atom:Ge_3_d3 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d1-O_2w-Te_3_d1 @atom:As_3_d1 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d2-O_2w-Te_3_d1 @atom:As_3_d2 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d3-O_2w-Te_3_d1 @atom:As_3_d3 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:As_3_d4-O_2w-Te_3_d1 @atom:As_3_d4 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d1-O_2w-Te_3_d1 @atom:Se_3_d1 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d2-O_2w-Te_3_d1 @atom:Se_3_d2 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d3-O_2w-Te_3_d1 @atom:Se_3_d3 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Se_3_d5-O_2w-Te_3_d1 @atom:Se_3_d5 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:In_3_d1-O_2w-Te_3_d1 @atom:In_3_d1 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:In_3_d2-O_2w-Te_3_d1 @atom:In_3_d2 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d2-O_2w-Te_3_d1 @atom:Sn_3_d2 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Sn_3_d3-O_2w-Te_3_d1 @atom:Sn_3_d3 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d2-O_2w-Te_3_d1 @atom:Sb_3_d2 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d3-O_2w-Te_3_d1 @atom:Sb_3_d3 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Sb_3_d4-O_2w-Te_3_d1 @atom:Sb_3_d4 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d1-O_2w-Te_3_d1 @atom:Te_3_d1 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d2-O_2w-Te_3_d1 @atom:Te_3_d2 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d3-O_2w-Te_3_d1 @atom:Te_3_d3 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Te_3_d5-O_2w-Te_3_d1 @atom:Te_3_d5 @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Na-O_2w-Te_3_d1 @atom:Na @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Ca-O_2w-Te_3_d1 @atom:Ca @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Fe-O_2w-Te_3_d1 @atom:Fe @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Zn-O_2w-Te_3_d1 @atom:Zn @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Hw-O_2w-Te_3_d1 @atom:H* @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:C_3w-O_2w-Te_3_d1 @atom:C_3* @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:C_1w-O_2w-Te_3_d1 @atom:C_1* @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:N_3w-O_2w-Te_3_d1 @atom:N_3* @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:N_1w-O_2w-Te_3_d1 @atom:N_1* @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:O_3w-O_2w-Te_3_d1 @atom:O_3* @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:O_1w-O_2w-Te_3_d1 @atom:O_1* @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:Fw-O_2w-Te_3_d1 @atom:F* @atom:O_2* @atom:Te_3_d1 @atom:* @dihedral:B_3-O_2w-Te_3_d2 @atom:B_3 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Cl-O_2w-Te_3_d2 @atom:Cl @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Br-O_2w-Te_3_d2 @atom:Br @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:I-O_2w-Te_3_d2 @atom:I @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d1-O_2w-Te_3_d2 @atom:Al_3_d1 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Al_3_d2-O_2w-Te_3_d2 @atom:Al_3_d2 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Si_3-O_2w-Te_3_d2 @atom:Si_3 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:P_3_d2-O_2w-Te_3_d2 @atom:P_3_d2 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:P_3_d3-O_2w-Te_3_d2 @atom:P_3_d3 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:P_3_d4-O_2w-Te_3_d2 @atom:P_3_d4 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:S_3-O_2w-Te_3_d2 @atom:S_3 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Ga_3-O_2w-Te_3_d2 @atom:Ga_3 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d1-O_2w-Te_3_d2 @atom:Ge_3_d1 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d2-O_2w-Te_3_d2 @atom:Ge_3_d2 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Ge_3_d3-O_2w-Te_3_d2 @atom:Ge_3_d3 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d1-O_2w-Te_3_d2 @atom:As_3_d1 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d2-O_2w-Te_3_d2 @atom:As_3_d2 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d3-O_2w-Te_3_d2 @atom:As_3_d3 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:As_3_d4-O_2w-Te_3_d2 @atom:As_3_d4 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d1-O_2w-Te_3_d2 @atom:Se_3_d1 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d2-O_2w-Te_3_d2 @atom:Se_3_d2 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d3-O_2w-Te_3_d2 @atom:Se_3_d3 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Se_3_d5-O_2w-Te_3_d2 @atom:Se_3_d5 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:In_3_d1-O_2w-Te_3_d2 @atom:In_3_d1 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:In_3_d2-O_2w-Te_3_d2 @atom:In_3_d2 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d2-O_2w-Te_3_d2 @atom:Sn_3_d2 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Sn_3_d3-O_2w-Te_3_d2 @atom:Sn_3_d3 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d2-O_2w-Te_3_d2 @atom:Sb_3_d2 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d3-O_2w-Te_3_d2 @atom:Sb_3_d3 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Sb_3_d4-O_2w-Te_3_d2 @atom:Sb_3_d4 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d1-O_2w-Te_3_d2 @atom:Te_3_d1 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d2-O_2w-Te_3_d2 @atom:Te_3_d2 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d3-O_2w-Te_3_d2 @atom:Te_3_d3 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Te_3_d5-O_2w-Te_3_d2 @atom:Te_3_d5 @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Na-O_2w-Te_3_d2 @atom:Na @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Ca-O_2w-Te_3_d2 @atom:Ca @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Fe-O_2w-Te_3_d2 @atom:Fe @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Zn-O_2w-Te_3_d2 @atom:Zn @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Hw-O_2w-Te_3_d2 @atom:H* @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:C_3w-O_2w-Te_3_d2 @atom:C_3* @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:C_1w-O_2w-Te_3_d2 @atom:C_1* @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:N_3w-O_2w-Te_3_d2 @atom:N_3* @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:N_1w-O_2w-Te_3_d2 @atom:N_1* @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:O_3w-O_2w-Te_3_d2 @atom:O_3* @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:O_1w-O_2w-Te_3_d2 @atom:O_1* @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:Fw-O_2w-Te_3_d2 @atom:F* @atom:O_2* @atom:Te_3_d2 @atom:* @dihedral:B_3-O_2w-Te_3_d3 @atom:B_3 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Cl-O_2w-Te_3_d3 @atom:Cl @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Br-O_2w-Te_3_d3 @atom:Br @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:I-O_2w-Te_3_d3 @atom:I @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d1-O_2w-Te_3_d3 @atom:Al_3_d1 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Al_3_d2-O_2w-Te_3_d3 @atom:Al_3_d2 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Si_3-O_2w-Te_3_d3 @atom:Si_3 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:P_3_d2-O_2w-Te_3_d3 @atom:P_3_d2 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:P_3_d3-O_2w-Te_3_d3 @atom:P_3_d3 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:P_3_d4-O_2w-Te_3_d3 @atom:P_3_d4 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:S_3-O_2w-Te_3_d3 @atom:S_3 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Ga_3-O_2w-Te_3_d3 @atom:Ga_3 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d1-O_2w-Te_3_d3 @atom:Ge_3_d1 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d2-O_2w-Te_3_d3 @atom:Ge_3_d2 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Ge_3_d3-O_2w-Te_3_d3 @atom:Ge_3_d3 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d1-O_2w-Te_3_d3 @atom:As_3_d1 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d2-O_2w-Te_3_d3 @atom:As_3_d2 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d3-O_2w-Te_3_d3 @atom:As_3_d3 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:As_3_d4-O_2w-Te_3_d3 @atom:As_3_d4 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d1-O_2w-Te_3_d3 @atom:Se_3_d1 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d2-O_2w-Te_3_d3 @atom:Se_3_d2 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d3-O_2w-Te_3_d3 @atom:Se_3_d3 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Se_3_d5-O_2w-Te_3_d3 @atom:Se_3_d5 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:In_3_d1-O_2w-Te_3_d3 @atom:In_3_d1 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:In_3_d2-O_2w-Te_3_d3 @atom:In_3_d2 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d2-O_2w-Te_3_d3 @atom:Sn_3_d2 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Sn_3_d3-O_2w-Te_3_d3 @atom:Sn_3_d3 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d2-O_2w-Te_3_d3 @atom:Sb_3_d2 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d3-O_2w-Te_3_d3 @atom:Sb_3_d3 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Sb_3_d4-O_2w-Te_3_d3 @atom:Sb_3_d4 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d1-O_2w-Te_3_d3 @atom:Te_3_d1 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d2-O_2w-Te_3_d3 @atom:Te_3_d2 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d3-O_2w-Te_3_d3 @atom:Te_3_d3 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Te_3_d5-O_2w-Te_3_d3 @atom:Te_3_d5 @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Na-O_2w-Te_3_d3 @atom:Na @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Ca-O_2w-Te_3_d3 @atom:Ca @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Fe-O_2w-Te_3_d3 @atom:Fe @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Zn-O_2w-Te_3_d3 @atom:Zn @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Hw-O_2w-Te_3_d3 @atom:H* @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:C_3w-O_2w-Te_3_d3 @atom:C_3* @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:C_1w-O_2w-Te_3_d3 @atom:C_1* @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:N_3w-O_2w-Te_3_d3 @atom:N_3* @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:N_1w-O_2w-Te_3_d3 @atom:N_1* @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:O_3w-O_2w-Te_3_d3 @atom:O_3* @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:O_1w-O_2w-Te_3_d3 @atom:O_1* @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:Fw-O_2w-Te_3_d3 @atom:F* @atom:O_2* @atom:Te_3_d3 @atom:* @dihedral:B_3-O_2w-Te_3_d5 @atom:B_3 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Cl-O_2w-Te_3_d5 @atom:Cl @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Br-O_2w-Te_3_d5 @atom:Br @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:I-O_2w-Te_3_d5 @atom:I @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d1-O_2w-Te_3_d5 @atom:Al_3_d1 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Al_3_d2-O_2w-Te_3_d5 @atom:Al_3_d2 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Si_3-O_2w-Te_3_d5 @atom:Si_3 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:P_3_d2-O_2w-Te_3_d5 @atom:P_3_d2 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:P_3_d3-O_2w-Te_3_d5 @atom:P_3_d3 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:P_3_d4-O_2w-Te_3_d5 @atom:P_3_d4 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:S_3-O_2w-Te_3_d5 @atom:S_3 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Ga_3-O_2w-Te_3_d5 @atom:Ga_3 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d1-O_2w-Te_3_d5 @atom:Ge_3_d1 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d2-O_2w-Te_3_d5 @atom:Ge_3_d2 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Ge_3_d3-O_2w-Te_3_d5 @atom:Ge_3_d3 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d1-O_2w-Te_3_d5 @atom:As_3_d1 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d2-O_2w-Te_3_d5 @atom:As_3_d2 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d3-O_2w-Te_3_d5 @atom:As_3_d3 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:As_3_d4-O_2w-Te_3_d5 @atom:As_3_d4 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d1-O_2w-Te_3_d5 @atom:Se_3_d1 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d2-O_2w-Te_3_d5 @atom:Se_3_d2 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d3-O_2w-Te_3_d5 @atom:Se_3_d3 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Se_3_d5-O_2w-Te_3_d5 @atom:Se_3_d5 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:In_3_d1-O_2w-Te_3_d5 @atom:In_3_d1 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:In_3_d2-O_2w-Te_3_d5 @atom:In_3_d2 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d2-O_2w-Te_3_d5 @atom:Sn_3_d2 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Sn_3_d3-O_2w-Te_3_d5 @atom:Sn_3_d3 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d2-O_2w-Te_3_d5 @atom:Sb_3_d2 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d3-O_2w-Te_3_d5 @atom:Sb_3_d3 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Sb_3_d4-O_2w-Te_3_d5 @atom:Sb_3_d4 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d1-O_2w-Te_3_d5 @atom:Te_3_d1 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d2-O_2w-Te_3_d5 @atom:Te_3_d2 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d3-O_2w-Te_3_d5 @atom:Te_3_d3 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Te_3_d5-O_2w-Te_3_d5 @atom:Te_3_d5 @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Na-O_2w-Te_3_d5 @atom:Na @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Ca-O_2w-Te_3_d5 @atom:Ca @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Fe-O_2w-Te_3_d5 @atom:Fe @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Zn-O_2w-Te_3_d5 @atom:Zn @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Hw-O_2w-Te_3_d5 @atom:H* @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:C_3w-O_2w-Te_3_d5 @atom:C_3* @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:C_1w-O_2w-Te_3_d5 @atom:C_1* @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:N_3w-O_2w-Te_3_d5 @atom:N_3* @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:N_1w-O_2w-Te_3_d5 @atom:N_1* @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:O_3w-O_2w-Te_3_d5 @atom:O_3* @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:O_1w-O_2w-Te_3_d5 @atom:O_1* @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:Fw-O_2w-Te_3_d5 @atom:F* @atom:O_2* @atom:Te_3_d5 @atom:* @dihedral:B_3-O_2w-C_3w @atom:B_3 @atom:O_2* @atom:C_3* @atom:* @dihedral:Cl-O_2w-C_3w @atom:Cl @atom:O_2* @atom:C_3* @atom:* @dihedral:Br-O_2w-C_3w @atom:Br @atom:O_2* @atom:C_3* @atom:* @dihedral:I-O_2w-C_3w @atom:I @atom:O_2* @atom:C_3* @atom:* @dihedral:Al_3_d1-O_2w-C_3w @atom:Al_3_d1 @atom:O_2* @atom:C_3* @atom:* @dihedral:Al_3_d2-O_2w-C_3w @atom:Al_3_d2 @atom:O_2* @atom:C_3* @atom:* @dihedral:Si_3-O_2w-C_3w @atom:Si_3 @atom:O_2* @atom:C_3* @atom:* @dihedral:P_3_d2-O_2w-C_3w @atom:P_3_d2 @atom:O_2* @atom:C_3* @atom:* @dihedral:P_3_d3-O_2w-C_3w @atom:P_3_d3 @atom:O_2* @atom:C_3* @atom:* @dihedral:P_3_d4-O_2w-C_3w @atom:P_3_d4 @atom:O_2* @atom:C_3* @atom:* @dihedral:S_3-O_2w-C_3w @atom:S_3 @atom:O_2* @atom:C_3* @atom:* @dihedral:Ga_3-O_2w-C_3w @atom:Ga_3 @atom:O_2* @atom:C_3* @atom:* @dihedral:Ge_3_d1-O_2w-C_3w @atom:Ge_3_d1 @atom:O_2* @atom:C_3* @atom:* @dihedral:Ge_3_d2-O_2w-C_3w @atom:Ge_3_d2 @atom:O_2* @atom:C_3* @atom:* @dihedral:Ge_3_d3-O_2w-C_3w @atom:Ge_3_d3 @atom:O_2* @atom:C_3* @atom:* @dihedral:As_3_d1-O_2w-C_3w @atom:As_3_d1 @atom:O_2* @atom:C_3* @atom:* @dihedral:As_3_d2-O_2w-C_3w @atom:As_3_d2 @atom:O_2* @atom:C_3* @atom:* @dihedral:As_3_d3-O_2w-C_3w @atom:As_3_d3 @atom:O_2* @atom:C_3* @atom:* @dihedral:As_3_d4-O_2w-C_3w @atom:As_3_d4 @atom:O_2* @atom:C_3* @atom:* @dihedral:Se_3_d1-O_2w-C_3w @atom:Se_3_d1 @atom:O_2* @atom:C_3* @atom:* @dihedral:Se_3_d2-O_2w-C_3w @atom:Se_3_d2 @atom:O_2* @atom:C_3* @atom:* @dihedral:Se_3_d3-O_2w-C_3w @atom:Se_3_d3 @atom:O_2* @atom:C_3* @atom:* @dihedral:Se_3_d5-O_2w-C_3w @atom:Se_3_d5 @atom:O_2* @atom:C_3* @atom:* @dihedral:In_3_d1-O_2w-C_3w @atom:In_3_d1 @atom:O_2* @atom:C_3* @atom:* @dihedral:In_3_d2-O_2w-C_3w @atom:In_3_d2 @atom:O_2* @atom:C_3* @atom:* @dihedral:Sn_3_d2-O_2w-C_3w @atom:Sn_3_d2 @atom:O_2* @atom:C_3* @atom:* @dihedral:Sn_3_d3-O_2w-C_3w @atom:Sn_3_d3 @atom:O_2* @atom:C_3* @atom:* @dihedral:Sb_3_d2-O_2w-C_3w @atom:Sb_3_d2 @atom:O_2* @atom:C_3* @atom:* @dihedral:Sb_3_d3-O_2w-C_3w @atom:Sb_3_d3 @atom:O_2* @atom:C_3* @atom:* @dihedral:Sb_3_d4-O_2w-C_3w @atom:Sb_3_d4 @atom:O_2* @atom:C_3* @atom:* @dihedral:Te_3_d1-O_2w-C_3w @atom:Te_3_d1 @atom:O_2* @atom:C_3* @atom:* @dihedral:Te_3_d2-O_2w-C_3w @atom:Te_3_d2 @atom:O_2* @atom:C_3* @atom:* @dihedral:Te_3_d3-O_2w-C_3w @atom:Te_3_d3 @atom:O_2* @atom:C_3* @atom:* @dihedral:Te_3_d5-O_2w-C_3w @atom:Te_3_d5 @atom:O_2* @atom:C_3* @atom:* @dihedral:Na-O_2w-C_3w @atom:Na @atom:O_2* @atom:C_3* @atom:* @dihedral:Ca-O_2w-C_3w @atom:Ca @atom:O_2* @atom:C_3* @atom:* @dihedral:Fe-O_2w-C_3w @atom:Fe @atom:O_2* @atom:C_3* @atom:* @dihedral:Zn-O_2w-C_3w @atom:Zn @atom:O_2* @atom:C_3* @atom:* @dihedral:Hw-O_2w-C_3w @atom:H* @atom:O_2* @atom:C_3* @atom:* @dihedral:C_3w-O_2w-C_3w @atom:C_3* @atom:O_2* @atom:C_3* @atom:* @dihedral:C_1w-O_2w-C_3w @atom:C_1* @atom:O_2* @atom:C_3* @atom:* @dihedral:N_3w-O_2w-C_3w @atom:N_3* @atom:O_2* @atom:C_3* @atom:* @dihedral:N_1w-O_2w-C_3w @atom:N_1* @atom:O_2* @atom:C_3* @atom:* @dihedral:O_3w-O_2w-C_3w @atom:O_3* @atom:O_2* @atom:C_3* @atom:* @dihedral:O_1w-O_2w-C_3w @atom:O_1* @atom:O_2* @atom:C_3* @atom:* @dihedral:Fw-O_2w-C_3w @atom:F* @atom:O_2* @atom:C_3* @atom:* @dihedral:B_3-O_2w-N_3w @atom:B_3 @atom:O_2* @atom:N_3* @atom:* @dihedral:Cl-O_2w-N_3w @atom:Cl @atom:O_2* @atom:N_3* @atom:* @dihedral:Br-O_2w-N_3w @atom:Br @atom:O_2* @atom:N_3* @atom:* @dihedral:I-O_2w-N_3w @atom:I @atom:O_2* @atom:N_3* @atom:* @dihedral:Al_3_d1-O_2w-N_3w @atom:Al_3_d1 @atom:O_2* @atom:N_3* @atom:* @dihedral:Al_3_d2-O_2w-N_3w @atom:Al_3_d2 @atom:O_2* @atom:N_3* @atom:* @dihedral:Si_3-O_2w-N_3w @atom:Si_3 @atom:O_2* @atom:N_3* @atom:* @dihedral:P_3_d2-O_2w-N_3w @atom:P_3_d2 @atom:O_2* @atom:N_3* @atom:* @dihedral:P_3_d3-O_2w-N_3w @atom:P_3_d3 @atom:O_2* @atom:N_3* @atom:* @dihedral:P_3_d4-O_2w-N_3w @atom:P_3_d4 @atom:O_2* @atom:N_3* @atom:* @dihedral:S_3-O_2w-N_3w @atom:S_3 @atom:O_2* @atom:N_3* @atom:* @dihedral:Ga_3-O_2w-N_3w @atom:Ga_3 @atom:O_2* @atom:N_3* @atom:* @dihedral:Ge_3_d1-O_2w-N_3w @atom:Ge_3_d1 @atom:O_2* @atom:N_3* @atom:* @dihedral:Ge_3_d2-O_2w-N_3w @atom:Ge_3_d2 @atom:O_2* @atom:N_3* @atom:* @dihedral:Ge_3_d3-O_2w-N_3w @atom:Ge_3_d3 @atom:O_2* @atom:N_3* @atom:* @dihedral:As_3_d1-O_2w-N_3w @atom:As_3_d1 @atom:O_2* @atom:N_3* @atom:* @dihedral:As_3_d2-O_2w-N_3w @atom:As_3_d2 @atom:O_2* @atom:N_3* @atom:* @dihedral:As_3_d3-O_2w-N_3w @atom:As_3_d3 @atom:O_2* @atom:N_3* @atom:* @dihedral:As_3_d4-O_2w-N_3w @atom:As_3_d4 @atom:O_2* @atom:N_3* @atom:* @dihedral:Se_3_d1-O_2w-N_3w @atom:Se_3_d1 @atom:O_2* @atom:N_3* @atom:* @dihedral:Se_3_d2-O_2w-N_3w @atom:Se_3_d2 @atom:O_2* @atom:N_3* @atom:* @dihedral:Se_3_d3-O_2w-N_3w @atom:Se_3_d3 @atom:O_2* @atom:N_3* @atom:* @dihedral:Se_3_d5-O_2w-N_3w @atom:Se_3_d5 @atom:O_2* @atom:N_3* @atom:* @dihedral:In_3_d1-O_2w-N_3w @atom:In_3_d1 @atom:O_2* @atom:N_3* @atom:* @dihedral:In_3_d2-O_2w-N_3w @atom:In_3_d2 @atom:O_2* @atom:N_3* @atom:* @dihedral:Sn_3_d2-O_2w-N_3w @atom:Sn_3_d2 @atom:O_2* @atom:N_3* @atom:* @dihedral:Sn_3_d3-O_2w-N_3w @atom:Sn_3_d3 @atom:O_2* @atom:N_3* @atom:* @dihedral:Sb_3_d2-O_2w-N_3w @atom:Sb_3_d2 @atom:O_2* @atom:N_3* @atom:* @dihedral:Sb_3_d3-O_2w-N_3w @atom:Sb_3_d3 @atom:O_2* @atom:N_3* @atom:* @dihedral:Sb_3_d4-O_2w-N_3w @atom:Sb_3_d4 @atom:O_2* @atom:N_3* @atom:* @dihedral:Te_3_d1-O_2w-N_3w @atom:Te_3_d1 @atom:O_2* @atom:N_3* @atom:* @dihedral:Te_3_d2-O_2w-N_3w @atom:Te_3_d2 @atom:O_2* @atom:N_3* @atom:* @dihedral:Te_3_d3-O_2w-N_3w @atom:Te_3_d3 @atom:O_2* @atom:N_3* @atom:* @dihedral:Te_3_d5-O_2w-N_3w @atom:Te_3_d5 @atom:O_2* @atom:N_3* @atom:* @dihedral:Na-O_2w-N_3w @atom:Na @atom:O_2* @atom:N_3* @atom:* @dihedral:Ca-O_2w-N_3w @atom:Ca @atom:O_2* @atom:N_3* @atom:* @dihedral:Fe-O_2w-N_3w @atom:Fe @atom:O_2* @atom:N_3* @atom:* @dihedral:Zn-O_2w-N_3w @atom:Zn @atom:O_2* @atom:N_3* @atom:* @dihedral:Hw-O_2w-N_3w @atom:H* @atom:O_2* @atom:N_3* @atom:* @dihedral:C_3w-O_2w-N_3w @atom:C_3* @atom:O_2* @atom:N_3* @atom:* @dihedral:C_1w-O_2w-N_3w @atom:C_1* @atom:O_2* @atom:N_3* @atom:* @dihedral:N_3w-O_2w-N_3w @atom:N_3* @atom:O_2* @atom:N_3* @atom:* @dihedral:N_1w-O_2w-N_3w @atom:N_1* @atom:O_2* @atom:N_3* @atom:* @dihedral:O_3w-O_2w-N_3w @atom:O_3* @atom:O_2* @atom:N_3* @atom:* @dihedral:O_1w-O_2w-N_3w @atom:O_1* @atom:O_2* @atom:N_3* @atom:* @dihedral:Fw-O_2w-N_3w @atom:F* @atom:O_2* @atom:N_3* @atom:* @dihedral:B_3-O_2w-O_3w @atom:B_3 @atom:O_2* @atom:O_3* @atom:* @dihedral:Cl-O_2w-O_3w @atom:Cl @atom:O_2* @atom:O_3* @atom:* @dihedral:Br-O_2w-O_3w @atom:Br @atom:O_2* @atom:O_3* @atom:* @dihedral:I-O_2w-O_3w @atom:I @atom:O_2* @atom:O_3* @atom:* @dihedral:Al_3_d1-O_2w-O_3w @atom:Al_3_d1 @atom:O_2* @atom:O_3* @atom:* @dihedral:Al_3_d2-O_2w-O_3w @atom:Al_3_d2 @atom:O_2* @atom:O_3* @atom:* @dihedral:Si_3-O_2w-O_3w @atom:Si_3 @atom:O_2* @atom:O_3* @atom:* @dihedral:P_3_d2-O_2w-O_3w @atom:P_3_d2 @atom:O_2* @atom:O_3* @atom:* @dihedral:P_3_d3-O_2w-O_3w @atom:P_3_d3 @atom:O_2* @atom:O_3* @atom:* @dihedral:P_3_d4-O_2w-O_3w @atom:P_3_d4 @atom:O_2* @atom:O_3* @atom:* @dihedral:S_3-O_2w-O_3w @atom:S_3 @atom:O_2* @atom:O_3* @atom:* @dihedral:Ga_3-O_2w-O_3w @atom:Ga_3 @atom:O_2* @atom:O_3* @atom:* @dihedral:Ge_3_d1-O_2w-O_3w @atom:Ge_3_d1 @atom:O_2* @atom:O_3* @atom:* @dihedral:Ge_3_d2-O_2w-O_3w @atom:Ge_3_d2 @atom:O_2* @atom:O_3* @atom:* @dihedral:Ge_3_d3-O_2w-O_3w @atom:Ge_3_d3 @atom:O_2* @atom:O_3* @atom:* @dihedral:As_3_d1-O_2w-O_3w @atom:As_3_d1 @atom:O_2* @atom:O_3* @atom:* @dihedral:As_3_d2-O_2w-O_3w @atom:As_3_d2 @atom:O_2* @atom:O_3* @atom:* @dihedral:As_3_d3-O_2w-O_3w @atom:As_3_d3 @atom:O_2* @atom:O_3* @atom:* @dihedral:As_3_d4-O_2w-O_3w @atom:As_3_d4 @atom:O_2* @atom:O_3* @atom:* @dihedral:Se_3_d1-O_2w-O_3w @atom:Se_3_d1 @atom:O_2* @atom:O_3* @atom:* @dihedral:Se_3_d2-O_2w-O_3w @atom:Se_3_d2 @atom:O_2* @atom:O_3* @atom:* @dihedral:Se_3_d3-O_2w-O_3w @atom:Se_3_d3 @atom:O_2* @atom:O_3* @atom:* @dihedral:Se_3_d5-O_2w-O_3w @atom:Se_3_d5 @atom:O_2* @atom:O_3* @atom:* @dihedral:In_3_d1-O_2w-O_3w @atom:In_3_d1 @atom:O_2* @atom:O_3* @atom:* @dihedral:In_3_d2-O_2w-O_3w @atom:In_3_d2 @atom:O_2* @atom:O_3* @atom:* @dihedral:Sn_3_d2-O_2w-O_3w @atom:Sn_3_d2 @atom:O_2* @atom:O_3* @atom:* @dihedral:Sn_3_d3-O_2w-O_3w @atom:Sn_3_d3 @atom:O_2* @atom:O_3* @atom:* @dihedral:Sb_3_d2-O_2w-O_3w @atom:Sb_3_d2 @atom:O_2* @atom:O_3* @atom:* @dihedral:Sb_3_d3-O_2w-O_3w @atom:Sb_3_d3 @atom:O_2* @atom:O_3* @atom:* @dihedral:Sb_3_d4-O_2w-O_3w @atom:Sb_3_d4 @atom:O_2* @atom:O_3* @atom:* @dihedral:Te_3_d1-O_2w-O_3w @atom:Te_3_d1 @atom:O_2* @atom:O_3* @atom:* @dihedral:Te_3_d2-O_2w-O_3w @atom:Te_3_d2 @atom:O_2* @atom:O_3* @atom:* @dihedral:Te_3_d3-O_2w-O_3w @atom:Te_3_d3 @atom:O_2* @atom:O_3* @atom:* @dihedral:Te_3_d5-O_2w-O_3w @atom:Te_3_d5 @atom:O_2* @atom:O_3* @atom:* @dihedral:Na-O_2w-O_3w @atom:Na @atom:O_2* @atom:O_3* @atom:* @dihedral:Ca-O_2w-O_3w @atom:Ca @atom:O_2* @atom:O_3* @atom:* @dihedral:Fe-O_2w-O_3w @atom:Fe @atom:O_2* @atom:O_3* @atom:* @dihedral:Zn-O_2w-O_3w @atom:Zn @atom:O_2* @atom:O_3* @atom:* @dihedral:Hw-O_2w-O_3w @atom:H* @atom:O_2* @atom:O_3* @atom:* @dihedral:C_3w-O_2w-O_3w @atom:C_3* @atom:O_2* @atom:O_3* @atom:* @dihedral:C_1w-O_2w-O_3w @atom:C_1* @atom:O_2* @atom:O_3* @atom:* @dihedral:N_3w-O_2w-O_3w @atom:N_3* @atom:O_2* @atom:O_3* @atom:* @dihedral:N_1w-O_2w-O_3w @atom:N_1* @atom:O_2* @atom:O_3* @atom:* @dihedral:O_3w-O_2w-O_3w @atom:O_3* @atom:O_2* @atom:O_3* @atom:* @dihedral:O_1w-O_2w-O_3w @atom:O_1* @atom:O_2* @atom:O_3* @atom:* @dihedral:Fw-O_2w-O_3w @atom:F* @atom:O_2* @atom:O_3* @atom:* } # End of Dihedral Data by Type # 4-Body (Dihedral) interactions: write_once("In Settings") { dihedral_coeff @dihedral:B_3-B_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:B_3-Al_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-Al_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-Si_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:B_3-P_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-P_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:B_3-P_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:B_3-S_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-Ga_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-Ge_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-Ge_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-Ge_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:B_3-As_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-As_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-As_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:B_3-As_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:B_3-Se_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-Se_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-Se_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:B_3-Se_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:B_3-In_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-In_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-Sn_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-Sn_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:B_3-Sb_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-Sb_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:B_3-Sb_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:B_3-Te_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-Te_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-Te_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:B_3-Te_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_3w 0.1111 3 720 0.000 dihedral_coeff @dihedral:B_3-N_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-O_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Si_3-Al_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-Al_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-Si_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Si_3-P_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-P_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Si_3-P_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Si_3-S_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-Ga_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-Ge_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-Ge_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-Ge_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Si_3-As_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-As_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-As_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Si_3-As_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Si_3-Se_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-Se_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-Se_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Si_3-Se_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:Si_3-In_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-In_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-Sn_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-Sn_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Si_3-Sb_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-Sb_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Si_3-Sb_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Si_3-Te_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-Te_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-Te_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Si_3-Te_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_3w 0.1111 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Al_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Al_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Si_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-P_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-P_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-P_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-S_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Ga_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Ge_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Ge_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Ge_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-As_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-As_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-As_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-As_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Se_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Se_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Se_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Se_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-In_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-In_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Sn_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Sn_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Sb_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Sb_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Sb_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Te_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Te_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Te_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-Te_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_3w 0.1111 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_3 0.0833 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Al_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Al_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Si_3 0.0833 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-P_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-P_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-P_3_d4 0.0625 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-S_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Ga_3 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Ge_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Ge_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Ge_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-As_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-As_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-As_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-As_3_d4 0.0625 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Se_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Se_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Se_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Se_3_d5 0.05 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-In_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-In_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Sn_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Sn_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Sb_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Sb_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Sb_3_d4 0.0625 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Te_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Te_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Te_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-Te_3_d5 0.05 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_3w 0.0833 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_3w 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ga_3-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Al_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Al_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Si_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-P_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-P_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-P_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-S_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Ga_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Ge_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Ge_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Ge_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-As_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-As_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-As_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-As_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Se_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Se_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Se_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Se_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-In_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-In_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Sn_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Sn_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Sb_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Sb_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Sb_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Te_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Te_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Te_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-Te_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_3w 0.1111 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Al_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Al_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Si_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-P_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-P_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-P_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-S_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Ga_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Ge_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Ge_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Ge_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-As_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-As_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-As_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-As_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Se_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Se_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Se_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Se_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-In_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-In_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Sn_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Sn_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Sb_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Sb_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Sb_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Te_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Te_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Te_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-Te_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_3w 0.1111 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_3 0.0833 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Al_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Al_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Si_3 0.0833 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-P_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-P_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-P_3_d4 0.0625 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-S_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Ga_3 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Ge_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Ge_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Ge_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-As_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-As_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-As_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-As_3_d4 0.0625 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Se_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Se_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Se_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Se_3_d5 0.05 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-In_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-In_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Sn_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Sn_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Sb_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Sb_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Sb_3_d4 0.0625 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Te_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Te_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Te_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-Te_3_d5 0.05 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_3w 0.0833 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_3w 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-Al_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-Al_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-Si_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-P_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-P_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-P_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-Ga_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-Ge_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-Ge_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-Ge_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-As_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-As_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-As_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-As_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-In_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-In_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-Sn_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-Sn_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-Sb_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-Sb_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-Sb_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_3w 0.1111 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_3 0.0667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-Al_3_d1 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-Al_3_d2 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-Si_3 0.0667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-P_3_d2 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-P_3_d3 0.0667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-P_3_d4 0.05 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-Ga_3 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-Ge_3_d1 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-Ge_3_d2 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-Ge_3_d3 0.0667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-As_3_d1 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-As_3_d2 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-As_3_d3 0.0667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-As_3_d4 0.05 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-In_3_d1 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-In_3_d2 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-Sn_3_d2 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-Sn_3_d3 0.0667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-Sb_3_d2 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-Sb_3_d3 0.0667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-Sb_3_d4 0.05 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_3w 0.0667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_3w 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Al_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Al_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Si_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-P_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-P_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-P_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-S_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Ga_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Ge_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Ge_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Ge_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-As_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-As_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-As_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-As_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Se_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Se_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Se_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Se_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-In_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-In_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Sn_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Sn_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Sb_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Sb_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Sb_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Te_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Te_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Te_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-Te_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_3w 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Al_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Al_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Si_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-P_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-P_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-P_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-S_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Ga_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Ge_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Ge_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Ge_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-As_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-As_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-As_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-As_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Se_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Se_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Se_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Se_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-In_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-In_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Sn_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Sn_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Sb_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Sb_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Sb_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Te_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Te_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Te_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-Te_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_3w 0.1111 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_3 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Al_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Al_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Si_3 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-P_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-P_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-P_3_d4 0.0625 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-S_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Ga_3 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Ge_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Ge_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Ge_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-As_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-As_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-As_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-As_3_d4 0.0625 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Se_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Se_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Se_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Se_3_d5 0.05 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-In_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-In_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Sn_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Sn_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Sb_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Sb_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Sb_3_d4 0.0625 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Te_3_d1 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Te_3_d2 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Te_3_d3 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-Te_3_d5 0.05 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_3w 0.0833 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_3w 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-Al_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-Al_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-Si_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-P_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-P_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-P_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-Ga_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-Ge_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-Ge_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-Ge_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-As_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-As_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-As_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-As_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-In_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-In_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-Sn_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-Sn_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-Sb_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-Sb_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-Sb_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_3w 0.1111 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_3 0.0667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-Al_3_d1 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-Al_3_d2 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-Si_3 0.0667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-P_3_d2 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-P_3_d3 0.0667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-P_3_d4 0.05 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-Ga_3 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-Ge_3_d1 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-Ge_3_d2 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-Ge_3_d3 0.0667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-As_3_d1 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-As_3_d2 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-As_3_d3 0.0667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-As_3_d4 0.05 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-In_3_d1 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-In_3_d2 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-Sn_3_d2 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-Sn_3_d3 0.0667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-Sb_3_d2 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-Sb_3_d3 0.0667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-Sb_3_d4 0.05 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_3w 0.0667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_3w 0.1 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:C_3w-Al_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-Al_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-Si_3 0.1111 3 720 0.000 dihedral_coeff @dihedral:C_3w-P_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-P_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:C_3w-P_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:C_3w-S_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-Ga_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-Ge_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-Ge_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-Ge_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:C_3w-As_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-As_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-As_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:C_3w-As_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:C_3w-Se_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-Se_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-Se_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:C_3w-Se_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:C_3w-In_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-In_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-Sn_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-Sn_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:C_3w-Sb_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-Sb_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:C_3w-Sb_3_d4 0.0833 3 720 0.000 dihedral_coeff @dihedral:C_3w-Te_3_d1 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-Te_3_d2 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-Te_3_d3 0.1111 3 720 0.000 dihedral_coeff @dihedral:C_3w-Te_3_d5 0.0667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_3w 0.1111 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_3w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_R_d1w-B_3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Al_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Al_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Si_3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-P_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-P_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-P_3_d4 0.125 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Ga_3 0.25 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Ge_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Ge_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Ge_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-As_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-As_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-As_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-As_3_d4 0.125 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Se_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Se_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Se_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Se_3_d5 0.1 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-In_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-In_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Sn_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Sn_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Sb_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Sb_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Sb_3_d4 0.125 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Te_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Te_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Te_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-Te_3_d5 0.1 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-C_3w 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_R_d1w-N_3w 0.25 6 180 0.000 dihedral_coeff @dihedral:O_Rw-B_3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Al_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Al_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Si_3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_Rw-P_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_Rw-P_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_Rw-P_3_d4 0.125 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Ga_3 0.25 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Ge_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Ge_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Ge_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_Rw-As_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:O_Rw-As_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_Rw-As_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_Rw-As_3_d4 0.125 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Se_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Se_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Se_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Se_3_d5 0.1 6 180 0.000 dihedral_coeff @dihedral:O_Rw-In_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:O_Rw-In_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Sn_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Sn_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Sb_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Sb_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Sb_3_d4 0.125 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Te_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Te_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Te_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_Rw-Te_3_d5 0.1 6 180 0.000 dihedral_coeff @dihedral:O_Rw-C_3w 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_Rw-N_3w 0.25 6 180 0.000 dihedral_coeff @dihedral:C_2w-B_3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_2w-Al_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:C_2w-Al_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_2w-Si_3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_2w-P_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_2w-P_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_2w-P_3_d4 0.0625 6 180 0.000 dihedral_coeff @dihedral:C_2w-Ga_3 0.125 6 180 0.000 dihedral_coeff @dihedral:C_2w-Ge_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:C_2w-Ge_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_2w-Ge_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_2w-As_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:C_2w-As_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_2w-As_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_2w-As_3_d4 0.0625 6 180 0.000 dihedral_coeff @dihedral:C_2w-Se_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:C_2w-Se_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_2w-Se_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_2w-Se_3_d5 0.05 6 180 0.000 dihedral_coeff @dihedral:C_2w-In_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:C_2w-In_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_2w-Sn_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_2w-Sn_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_2w-Sb_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_2w-Sb_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_2w-Sb_3_d4 0.0625 6 180 0.000 dihedral_coeff @dihedral:C_2w-Te_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:C_2w-Te_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_2w-Te_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_2w-Te_3_d5 0.05 6 180 0.000 dihedral_coeff @dihedral:C_2w-C_3w 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_2w-N_3w 0.125 6 180 0.000 dihedral_coeff @dihedral:C_Rw-B_3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Al_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Al_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Si_3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_Rw-P_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_Rw-P_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_Rw-P_3_d4 0.0625 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Ga_3 0.125 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Ge_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Ge_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Ge_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_Rw-As_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:C_Rw-As_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_Rw-As_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_Rw-As_3_d4 0.0625 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Se_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Se_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Se_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Se_3_d5 0.05 6 180 0.000 dihedral_coeff @dihedral:C_Rw-In_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:C_Rw-In_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Sn_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Sn_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Sb_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Sb_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Sb_3_d4 0.0625 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Te_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Te_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Te_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_Rw-Te_3_d5 0.05 6 180 0.000 dihedral_coeff @dihedral:C_Rw-C_3w 0.0833 6 180 0.000 dihedral_coeff @dihedral:C_Rw-N_3w 0.125 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-B_3 0.1667 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Al_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Al_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Si_3 0.1667 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-P_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-P_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-P_3_d4 0.125 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Ga_3 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Ge_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Ge_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Ge_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-As_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-As_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-As_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-As_3_d4 0.125 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Se_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Se_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Se_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Se_3_d5 0.1 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-In_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-In_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Sn_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Sn_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Sb_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Sb_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Sb_3_d4 0.125 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Te_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Te_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Te_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-Te_3_d5 0.1 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-C_3w 0.1667 6 180 0.000 dihedral_coeff @dihedral:B_2w_d1-N_3w 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-B_3 0.0833 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Al_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Al_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Si_3 0.0833 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-P_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-P_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-P_3_d4 0.0625 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Ga_3 0.125 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Ge_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Ge_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Ge_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-As_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-As_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-As_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-As_3_d4 0.0625 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Se_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Se_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Se_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Se_3_d5 0.05 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-In_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-In_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Sn_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Sn_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Sb_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Sb_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Sb_3_d4 0.0625 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Te_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Te_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Te_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-Te_3_d5 0.05 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-C_3w 0.0833 6 180 0.000 dihedral_coeff @dihedral:B_2w_d2-N_3w 0.125 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-B_3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Al_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Al_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Si_3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-P_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-P_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-P_3_d4 0.0625 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Ga_3 0.125 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Ge_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Ge_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Ge_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-As_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-As_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-As_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-As_3_d4 0.0625 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Se_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Se_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Se_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Se_3_d5 0.05 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-In_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-In_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Sn_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Sn_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Sb_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Sb_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Sb_3_d4 0.0625 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Te_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Te_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Te_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-Te_3_d5 0.05 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-C_3w 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_Rw_d2w-N_3w 0.125 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-B_3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Al_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Al_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Si_3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-P_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-P_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-P_3_d4 0.125 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Ga_3 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Ge_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Ge_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Ge_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-As_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-As_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-As_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-As_3_d4 0.125 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Se_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Se_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Se_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Se_3_d5 0.1 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-In_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-In_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Sn_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Sn_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Sb_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Sb_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Sb_3_d4 0.125 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Te_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Te_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Te_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-Te_3_d5 0.1 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-C_3w 0.1667 6 180 0.000 dihedral_coeff @dihedral:N_2w_d1w-N_3w 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-B_3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Al_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Al_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Si_3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-P_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-P_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-P_3_d4 0.0625 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Ga_3 0.125 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Ge_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Ge_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Ge_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-As_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-As_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-As_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-As_3_d4 0.0625 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Se_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Se_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Se_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Se_3_d5 0.05 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-In_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-In_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Sn_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Sn_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Sb_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Sb_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Sb_3_d4 0.0625 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Te_3_d1 0.25 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Te_3_d2 0.125 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Te_3_d3 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-Te_3_d5 0.05 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-C_3w 0.0833 6 180 0.000 dihedral_coeff @dihedral:N_2w_d2w-N_3w 0.125 6 180 0.000 dihedral_coeff @dihedral:O_2w-B_3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_2w-Al_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:O_2w-Al_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_2w-Si_3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_2w-P_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_2w-P_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_2w-P_3_d4 0.125 6 180 0.000 dihedral_coeff @dihedral:O_2w-Ga_3 0.25 6 180 0.000 dihedral_coeff @dihedral:O_2w-Ge_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:O_2w-Ge_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_2w-Ge_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_2w-As_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:O_2w-As_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_2w-As_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_2w-As_3_d4 0.125 6 180 0.000 dihedral_coeff @dihedral:O_2w-Se_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:O_2w-Se_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_2w-Se_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_2w-Se_3_d5 0.1 6 180 0.000 dihedral_coeff @dihedral:O_2w-In_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:O_2w-In_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_2w-Sn_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_2w-Sn_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_2w-Sb_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_2w-Sb_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_2w-Sb_3_d4 0.125 6 180 0.000 dihedral_coeff @dihedral:O_2w-Te_3_d1 0.5 6 180 0.000 dihedral_coeff @dihedral:O_2w-Te_3_d2 0.25 6 180 0.000 dihedral_coeff @dihedral:O_2w-Te_3_d3 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_2w-Te_3_d5 0.1 6 180 0.000 dihedral_coeff @dihedral:O_2w-C_3w 0.1667 6 180 0.000 dihedral_coeff @dihedral:O_2w-N_3w 0.25 6 180 0.000 dihedral_coeff @dihedral:C_2-C_2 5.625 2 540 0.000 dihedral_coeff @dihedral:C_2-O_2 11.25 2 540 0.000 dihedral_coeff @dihedral:C_2-O_2_ha 11.25 2 540 0.000 dihedral_coeff @dihedral:C_2-B_2_d1 11.25 2 540 0.000 dihedral_coeff @dihedral:C_2-B_2_d2 5.625 2 540 0.000 dihedral_coeff @dihedral:C_2-N_2_d1w 11.25 2 540 0.000 dihedral_coeff @dihedral:C_2-N_2_d2w 5.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b1-C_2 5.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b1-O_2 11.25 2 540 0.000 dihedral_coeff @dihedral:C_2_b1-O_2_ha 11.25 2 540 0.000 dihedral_coeff @dihedral:C_2_b1-B_2_d1 11.25 2 540 0.000 dihedral_coeff @dihedral:C_2_b1-B_2_d2 5.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b1-N_2_d1w 11.25 2 540 0.000 dihedral_coeff @dihedral:C_2_b1-N_2_d2w 5.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-C_2_b2 5.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-B_2_b2_d1 11.25 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-B_2_b2_d2 5.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-N_2_b2_d1w 11.25 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-N_2_b2_d2w 5.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-O_2_b2w 11.25 2 540 0.000 dihedral_coeff @dihedral:O_2-C_2 11.25 2 540 0.000 dihedral_coeff @dihedral:O_2-O_2 22.5 2 540 0.000 dihedral_coeff @dihedral:O_2-O_2_ha 22.5 2 540 0.000 dihedral_coeff @dihedral:O_2-B_2_d1 22.5 2 540 0.000 dihedral_coeff @dihedral:O_2-B_2_d2 11.25 2 540 0.000 dihedral_coeff @dihedral:O_2-N_2_d1w 22.5 2 540 0.000 dihedral_coeff @dihedral:O_2-N_2_d2w 11.25 2 540 0.000 dihedral_coeff @dihedral:O_2_ha-C_2 11.25 2 540 0.000 dihedral_coeff @dihedral:O_2_ha-O_2 22.5 2 540 0.000 dihedral_coeff @dihedral:O_2_ha-O_2_ha 22.5 2 540 0.000 dihedral_coeff @dihedral:O_2_ha-B_2_d1 22.5 2 540 0.000 dihedral_coeff @dihedral:O_2_ha-B_2_d2 11.25 2 540 0.000 dihedral_coeff @dihedral:O_2_ha-N_2_d1w 22.5 2 540 0.000 dihedral_coeff @dihedral:O_2_ha-N_2_d2w 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_d1-C_2 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_d1-O_2 22.5 2 540 0.000 dihedral_coeff @dihedral:B_2_d1-O_2_ha 22.5 2 540 0.000 dihedral_coeff @dihedral:B_2_d1-B_2_d1 22.5 2 540 0.000 dihedral_coeff @dihedral:B_2_d1-B_2_d2 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_d1-N_2_d1w 22.5 2 540 0.000 dihedral_coeff @dihedral:B_2_d1-N_2_d2w 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_d2-C_2 5.625 2 540 0.000 dihedral_coeff @dihedral:B_2_d2-O_2 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_d2-O_2_ha 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_d2-B_2_d1 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_d2-B_2_d2 5.625 2 540 0.000 dihedral_coeff @dihedral:B_2_d2-N_2_d1w 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_d2-N_2_d2w 5.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d1-C_2 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d1-O_2 22.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d1-O_2_ha 22.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d1-B_2_d1 22.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d1-B_2_d2 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d1-N_2_d1w 22.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d1-N_2_d2w 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d2-C_2 5.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d2-O_2 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d2-O_2_ha 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d2-B_2_d1 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d2-B_2_d2 5.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d2-N_2_d1w 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d2-N_2_d2w 5.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-C_2_b2 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-B_2_b2_d1 22.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-B_2_b2_d2 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-N_2_b2_d1w 22.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-N_2_b2_d2w 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-O_2_b2w 22.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-C_2_b2 5.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-B_2_b2_d1 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-B_2_b2_d2 5.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-N_2_b2_d1w 11.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-N_2_b2_d2w 5.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-O_2_b2w 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_d1w-C_2 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_d1w-O_2 22.5 2 540 0.000 dihedral_coeff @dihedral:N_2_d1w-O_2_ha 22.5 2 540 0.000 dihedral_coeff @dihedral:N_2_d1w-B_2_d1 22.5 2 540 0.000 dihedral_coeff @dihedral:N_2_d1w-B_2_d2 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_d1w-N_2_d1w 22.5 2 540 0.000 dihedral_coeff @dihedral:N_2_d1w-N_2_d2w 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d1w-C_2 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d1w-O_2 22.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d1w-O_2_ha 22.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d1w-B_2_d1 22.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d1w-B_2_d2 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d1w-N_2_d1w 22.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d1w-N_2_d2w 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-C_2_b2 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-B_2_b2_d1 22.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-B_2_b2_d2 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-N_2_b2_d1w 22.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-N_2_b2_d2w 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-O_2_b2w 22.5 2 540 0.000 dihedral_coeff @dihedral:N_2_d2w-C_2 5.625 2 540 0.000 dihedral_coeff @dihedral:N_2_d2w-O_2 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_d2w-O_2_ha 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_d2w-B_2_d1 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_d2w-B_2_d2 5.625 2 540 0.000 dihedral_coeff @dihedral:N_2_d2w-N_2_d1w 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_d2w-N_2_d2w 5.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d2w-C_2 5.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d2w-O_2 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d2w-O_2_ha 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d2w-B_2_d1 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d2w-B_2_d2 5.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d2w-N_2_d1w 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d2w-N_2_d2w 5.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-C_2_b2 5.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-B_2_b2_d1 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-B_2_b2_d2 5.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-N_2_b2_d1w 11.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-N_2_b2_d2w 5.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-O_2_b2w 11.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b1w-C_2 11.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b1w-O_2 22.5 2 540 0.000 dihedral_coeff @dihedral:O_2_b1w-O_2_ha 22.5 2 540 0.000 dihedral_coeff @dihedral:O_2_b1w-B_2_d1 22.5 2 540 0.000 dihedral_coeff @dihedral:O_2_b1w-B_2_d2 11.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b1w-N_2_d1w 22.5 2 540 0.000 dihedral_coeff @dihedral:O_2_b1w-N_2_d2w 11.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-C_2_b2 11.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-B_2_b2_d1 22.5 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-B_2_b2_d2 11.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-N_2_b2_d1w 22.5 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-N_2_b2_d2w 11.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-O_2_b2w 22.5 2 540 0.000 dihedral_coeff @dihedral:C_Rw-C_Rw 3.125 2 540 0.000 dihedral_coeff @dihedral:C_Rw-N_R_d1w 6.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw-N_R_d2w 3.125 2 540 0.000 dihedral_coeff @dihedral:C_Rw-O_Rw 6.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw_b1-C_Rw 3.125 2 540 0.000 dihedral_coeff @dihedral:C_Rw_b1-N_R_d1w 6.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw_b1-N_R_d2w 3.125 2 540 0.000 dihedral_coeff @dihedral:C_Rw_b1-O_Rw 6.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-C_Rw 6.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-N_R_d1w 12.5 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-N_R_d2w 6.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-O_Rw 12.5 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-C_Rw 3.125 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-N_R_d1w 6.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-N_R_d2w 3.125 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-O_Rw 6.25 2 540 0.000 dihedral_coeff @dihedral:N_R_b1_d2w-C_Rw 3.125 2 540 0.000 dihedral_coeff @dihedral:N_R_b1_d2w-N_R_d1w 6.25 2 540 0.000 dihedral_coeff @dihedral:N_R_b1_d2w-N_R_d2w 3.125 2 540 0.000 dihedral_coeff @dihedral:N_R_b1_d2w-O_Rw 6.25 2 540 0.000 dihedral_coeff @dihedral:O_Rw-C_Rw 6.25 2 540 0.000 dihedral_coeff @dihedral:O_Rw-N_R_d1w 12.5 2 540 0.000 dihedral_coeff @dihedral:O_Rw-N_R_d2w 6.25 2 540 0.000 dihedral_coeff @dihedral:O_Rw-O_Rw 12.5 2 540 0.000 dihedral_coeff @dihedral:C_2_b1-C_2_b1 0.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b1-B_2_b1_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:C_2_b1-B_2_b1_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b1-N_2_b1_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:C_2_b1-N_2_b1_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b1-O_2_b1w 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d1-C_2_b1 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d1-B_2_b1_d1 2.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d1-B_2_b1_d2 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d1-N_2_b1_d1w 2.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d1-N_2_b1_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d1-O_2_b1w 2.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d2-C_2_b1 0.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d2-B_2_b1_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d2-B_2_b1_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d2-N_2_b1_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d2-N_2_b1_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b1_d2-O_2_b1w 1.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw_b1-C_2_b1 0.625 2 540 0.000 dihedral_coeff @dihedral:C_Rw_b1-B_2_b1_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw_b1-B_2_b1_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:C_Rw_b1-N_2_b1_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw_b1-N_2_b1_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:C_Rw_b1-O_2_b1w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_b1_d2w-C_2_b1 0.625 2 540 0.000 dihedral_coeff @dihedral:N_R_b1_d2w-B_2_b1_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_b1_d2w-B_2_b1_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:N_R_b1_d2w-N_2_b1_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_b1_d2w-N_2_b1_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:N_R_b1_d2w-O_2_b1w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d1w-C_2_b1 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d1w-B_2_b1_d1 2.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d1w-B_2_b1_d2 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d1w-N_2_b1_d1w 2.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d1w-N_2_b1_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d1w-O_2_b1w 2.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d2w-C_2_b1 0.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d2w-B_2_b1_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d2w-B_2_b1_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d2w-N_2_b1_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d2w-N_2_b1_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b1_d2w-O_2_b1w 1.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b1w-C_2_b1 1.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b1w-B_2_b1_d1 2.5 2 540 0.000 dihedral_coeff @dihedral:O_2_b1w-B_2_b1_d2 1.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b1w-N_2_b1_d1w 2.5 2 540 0.000 dihedral_coeff @dihedral:O_2_b1w-N_2_b1_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b1w-O_2_b1w 2.5 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-C_2 0.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-C_2_b1 0.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-O_2 1.25 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-O_2_ha 1.25 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-B_2_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-B_2_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-B_2_b1_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-B_2_b1_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-N_2_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-N_2_b1_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-N_2_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-N_2_b1_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:C_2_b2-O_2_b1w 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-C_2 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-C_2_b1 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-O_2 2.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-O_2_ha 2.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-B_2_d1 2.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-B_2_d2 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-B_2_b1_d1 2.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-B_2_b1_d2 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-N_2_d1w 2.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-N_2_b1_d1w 2.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-N_2_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-N_2_b1_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d1-O_2_b1w 2.5 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-C_2 0.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-C_2_b1 0.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-O_2 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-O_2_ha 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-B_2_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-B_2_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-B_2_b1_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-B_2_b1_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-N_2_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-N_2_b1_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-N_2_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-N_2_b1_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:B_2_b2_d2-O_2_b1w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-C_2 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-C_2_b1 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-O_2 2.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-O_2_ha 2.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-B_2_d1 2.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-B_2_d2 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-B_2_b1_d1 2.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-B_2_b1_d2 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-N_2_d1w 2.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-N_2_b1_d1w 2.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-N_2_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-N_2_b1_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d1w-O_2_b1w 2.5 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-C_2 0.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-C_2_b1 0.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-O_2 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-O_2_ha 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-B_2_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-B_2_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-B_2_b1_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-B_2_b1_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-N_2_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-N_2_b1_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-N_2_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-N_2_b1_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:N_2_b2_d2w-O_2_b1w 1.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-C_2 1.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-C_2_b1 1.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-O_2 2.5 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-O_2_ha 2.5 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-B_2_d1 2.5 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-B_2_d2 1.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-B_2_b1_d1 2.5 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-B_2_b1_d2 1.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-N_2_d1w 2.5 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-N_2_b1_d1w 2.5 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-N_2_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-N_2_b1_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:O_2_b2w-O_2_b1w 2.5 2 540 0.000 dihedral_coeff @dihedral:C_Rw-C_2 0.625 2 540 0.000 dihedral_coeff @dihedral:C_Rw-C_2_b1 0.625 2 540 0.000 dihedral_coeff @dihedral:C_Rw-C_2_b2 0.625 2 540 0.000 dihedral_coeff @dihedral:C_Rw-O_2 1.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw-O_2_ha 1.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw-B_2_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw-B_2_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:C_Rw-B_2_b1_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw-B_2_b1_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:C_Rw-B_2_b2_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw-B_2_b2_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:C_Rw-N_2_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw-N_2_b1_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw-N_2_b2_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw-N_2_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:C_Rw-N_2_b1_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:C_Rw-N_2_b2_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:C_Rw-O_2_b1w 1.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw-O_2_b2w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-C_2 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-C_2_b1 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-C_2_b2 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-O_2 2.5 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-O_2_ha 2.5 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-B_2_d1 2.5 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-B_2_d2 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-B_2_b1_d1 2.5 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-B_2_b1_d2 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-B_2_b2_d1 2.5 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-B_2_b2_d2 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-N_2_d1w 2.5 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-N_2_b1_d1w 2.5 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-N_2_b2_d1w 2.5 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-N_2_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-N_2_b1_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-N_2_b2_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-O_2_b1w 2.5 2 540 0.000 dihedral_coeff @dihedral:N_R_d1w-O_2_b2w 2.5 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-C_2 0.625 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-C_2_b1 0.625 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-C_2_b2 0.625 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-O_2 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-O_2_ha 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-B_2_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-B_2_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-B_2_b1_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-B_2_b1_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-B_2_b2_d1 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-B_2_b2_d2 0.625 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-N_2_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-N_2_b1_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-N_2_b2_d1w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-N_2_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-N_2_b1_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-N_2_b2_d2w 0.625 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-O_2_b1w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_d2w-O_2_b2w 1.25 2 540 0.000 dihedral_coeff @dihedral:O_Rw-C_2 1.25 2 540 0.000 dihedral_coeff @dihedral:O_Rw-C_2_b1 1.25 2 540 0.000 dihedral_coeff @dihedral:O_Rw-C_2_b2 1.25 2 540 0.000 dihedral_coeff @dihedral:O_Rw-O_2 2.5 2 540 0.000 dihedral_coeff @dihedral:O_Rw-O_2_ha 2.5 2 540 0.000 dihedral_coeff @dihedral:O_Rw-B_2_d1 2.5 2 540 0.000 dihedral_coeff @dihedral:O_Rw-B_2_d2 1.25 2 540 0.000 dihedral_coeff @dihedral:O_Rw-B_2_b1_d1 2.5 2 540 0.000 dihedral_coeff @dihedral:O_Rw-B_2_b1_d2 1.25 2 540 0.000 dihedral_coeff @dihedral:O_Rw-B_2_b2_d1 2.5 2 540 0.000 dihedral_coeff @dihedral:O_Rw-B_2_b2_d2 1.25 2 540 0.000 dihedral_coeff @dihedral:O_Rw-N_2_d1w 2.5 2 540 0.000 dihedral_coeff @dihedral:O_Rw-N_2_b1_d1w 2.5 2 540 0.000 dihedral_coeff @dihedral:O_Rw-N_2_b2_d1w 2.5 2 540 0.000 dihedral_coeff @dihedral:O_Rw-N_2_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:O_Rw-N_2_b1_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:O_Rw-N_2_b2_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:O_Rw-O_2_b1w 2.5 2 540 0.000 dihedral_coeff @dihedral:O_Rw-O_2_b2w 2.5 2 540 0.000 dihedral_coeff @dihedral:C_Rw_b1-C_Rw_b1 1.25 2 540 0.000 dihedral_coeff @dihedral:C_Rw_b1-N_R_b1_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_b1_d2w-C_Rw_b1 1.25 2 540 0.000 dihedral_coeff @dihedral:N_R_b1_d2w-N_R_b1_d2w 1.25 2 540 0.000 dihedral_coeff @dihedral:C_1w-wildcard 0 0 0 0.000 dihedral_coeff @dihedral:N_1w-wildcard 0 0 0 0.000 dihedral_coeff @dihedral:O_1w-wildcard 0 0 0 0.000 dihedral_coeff @dihedral:S_3-S_3 1.0 2 360 0.000 dihedral_coeff @dihedral:S_3-Se_3_d1 1.0 2 360 0.000 dihedral_coeff @dihedral:S_3-Se_3_d2 0.5 2 360 0.000 dihedral_coeff @dihedral:S_3-Se_3_d3 0.3333 2 360 0.000 dihedral_coeff @dihedral:S_3-Se_3_d5 0.2 2 360 0.000 dihedral_coeff @dihedral:S_3-Te_3_d1 1.0 2 360 0.000 dihedral_coeff @dihedral:S_3-Te_3_d2 0.5 2 360 0.000 dihedral_coeff @dihedral:S_3-Te_3_d3 0.3333 2 360 0.000 dihedral_coeff @dihedral:S_3-Te_3_d5 0.2 2 360 0.000 dihedral_coeff @dihedral:S_3-O_3w 1.0 2 360 0.000 dihedral_coeff @dihedral:Se_3_d1-S_3 1.0 2 360 0.000 dihedral_coeff @dihedral:Se_3_d1-Se_3_d1 1.0 2 360 0.000 dihedral_coeff @dihedral:Se_3_d1-Se_3_d2 0.5 2 360 0.000 dihedral_coeff @dihedral:Se_3_d1-Se_3_d3 0.3333 2 360 0.000 dihedral_coeff @dihedral:Se_3_d1-Se_3_d5 0.2 2 360 0.000 dihedral_coeff @dihedral:Se_3_d1-Te_3_d1 1.0 2 360 0.000 dihedral_coeff @dihedral:Se_3_d1-Te_3_d2 0.5 2 360 0.000 dihedral_coeff @dihedral:Se_3_d1-Te_3_d3 0.3333 2 360 0.000 dihedral_coeff @dihedral:Se_3_d1-Te_3_d5 0.2 2 360 0.000 dihedral_coeff @dihedral:Se_3_d1-O_3w 1.0 2 360 0.000 dihedral_coeff @dihedral:Se_3_d2-S_3 0.5 2 360 0.000 dihedral_coeff @dihedral:Se_3_d2-Se_3_d1 0.5 2 360 0.000 dihedral_coeff @dihedral:Se_3_d2-Se_3_d2 0.25 2 360 0.000 dihedral_coeff @dihedral:Se_3_d2-Se_3_d3 0.1667 2 360 0.000 dihedral_coeff @dihedral:Se_3_d2-Se_3_d5 0.1 2 360 0.000 dihedral_coeff @dihedral:Se_3_d2-Te_3_d1 0.5 2 360 0.000 dihedral_coeff @dihedral:Se_3_d2-Te_3_d2 0.25 2 360 0.000 dihedral_coeff @dihedral:Se_3_d2-Te_3_d3 0.1667 2 360 0.000 dihedral_coeff @dihedral:Se_3_d2-Te_3_d5 0.1 2 360 0.000 dihedral_coeff @dihedral:Se_3_d2-O_3w 0.5 2 360 0.000 dihedral_coeff @dihedral:Se_3_d3-S_3 0.3333 2 360 0.000 dihedral_coeff @dihedral:Se_3_d3-Se_3_d1 0.3333 2 360 0.000 dihedral_coeff @dihedral:Se_3_d3-Se_3_d2 0.1667 2 360 0.000 dihedral_coeff @dihedral:Se_3_d3-Se_3_d3 0.1111 2 360 0.000 dihedral_coeff @dihedral:Se_3_d3-Se_3_d5 0.0667 2 360 0.000 dihedral_coeff @dihedral:Se_3_d3-Te_3_d1 0.3333 2 360 0.000 dihedral_coeff @dihedral:Se_3_d3-Te_3_d2 0.1667 2 360 0.000 dihedral_coeff @dihedral:Se_3_d3-Te_3_d3 0.1111 2 360 0.000 dihedral_coeff @dihedral:Se_3_d3-Te_3_d5 0.0667 2 360 0.000 dihedral_coeff @dihedral:Se_3_d3-O_3w 0.3333 2 360 0.000 dihedral_coeff @dihedral:Se_3_d5-S_3 0.2 2 360 0.000 dihedral_coeff @dihedral:Se_3_d5-Se_3_d1 0.2 2 360 0.000 dihedral_coeff @dihedral:Se_3_d5-Se_3_d2 0.1 2 360 0.000 dihedral_coeff @dihedral:Se_3_d5-Se_3_d3 0.0667 2 360 0.000 dihedral_coeff @dihedral:Se_3_d5-Se_3_d5 0.04 2 360 0.000 dihedral_coeff @dihedral:Se_3_d5-Te_3_d1 0.2 2 360 0.000 dihedral_coeff @dihedral:Se_3_d5-Te_3_d2 0.1 2 360 0.000 dihedral_coeff @dihedral:Se_3_d5-Te_3_d3 0.0667 2 360 0.000 dihedral_coeff @dihedral:Se_3_d5-Te_3_d5 0.04 2 360 0.000 dihedral_coeff @dihedral:Se_3_d5-O_3w 0.2 2 360 0.000 dihedral_coeff @dihedral:Te_3_d1-S_3 1.0 2 360 0.000 dihedral_coeff @dihedral:Te_3_d1-Se_3_d1 1.0 2 360 0.000 dihedral_coeff @dihedral:Te_3_d1-Se_3_d2 0.5 2 360 0.000 dihedral_coeff @dihedral:Te_3_d1-Se_3_d3 0.3333 2 360 0.000 dihedral_coeff @dihedral:Te_3_d1-Se_3_d5 0.2 2 360 0.000 dihedral_coeff @dihedral:Te_3_d1-Te_3_d1 1.0 2 360 0.000 dihedral_coeff @dihedral:Te_3_d1-Te_3_d2 0.5 2 360 0.000 dihedral_coeff @dihedral:Te_3_d1-Te_3_d3 0.3333 2 360 0.000 dihedral_coeff @dihedral:Te_3_d1-Te_3_d5 0.2 2 360 0.000 dihedral_coeff @dihedral:Te_3_d1-O_3w 1.0 2 360 0.000 dihedral_coeff @dihedral:Te_3_d2-S_3 0.5 2 360 0.000 dihedral_coeff @dihedral:Te_3_d2-Se_3_d1 0.5 2 360 0.000 dihedral_coeff @dihedral:Te_3_d2-Se_3_d2 0.25 2 360 0.000 dihedral_coeff @dihedral:Te_3_d2-Se_3_d3 0.1667 2 360 0.000 dihedral_coeff @dihedral:Te_3_d2-Se_3_d5 0.1 2 360 0.000 dihedral_coeff @dihedral:Te_3_d2-Te_3_d1 0.5 2 360 0.000 dihedral_coeff @dihedral:Te_3_d2-Te_3_d2 0.25 2 360 0.000 dihedral_coeff @dihedral:Te_3_d2-Te_3_d3 0.1667 2 360 0.000 dihedral_coeff @dihedral:Te_3_d2-Te_3_d5 0.1 2 360 0.000 dihedral_coeff @dihedral:Te_3_d2-O_3w 0.5 2 360 0.000 dihedral_coeff @dihedral:Te_3_d3-S_3 0.3333 2 360 0.000 dihedral_coeff @dihedral:Te_3_d3-Se_3_d1 0.3333 2 360 0.000 dihedral_coeff @dihedral:Te_3_d3-Se_3_d2 0.1667 2 360 0.000 dihedral_coeff @dihedral:Te_3_d3-Se_3_d3 0.1111 2 360 0.000 dihedral_coeff @dihedral:Te_3_d3-Se_3_d5 0.0667 2 360 0.000 dihedral_coeff @dihedral:Te_3_d3-Te_3_d1 0.3333 2 360 0.000 dihedral_coeff @dihedral:Te_3_d3-Te_3_d2 0.1667 2 360 0.000 dihedral_coeff @dihedral:Te_3_d3-Te_3_d3 0.1111 2 360 0.000 dihedral_coeff @dihedral:Te_3_d3-Te_3_d5 0.0667 2 360 0.000 dihedral_coeff @dihedral:Te_3_d3-O_3w 0.3333 2 360 0.000 dihedral_coeff @dihedral:Te_3_d5-S_3 0.2 2 360 0.000 dihedral_coeff @dihedral:Te_3_d5-Se_3_d1 0.2 2 360 0.000 dihedral_coeff @dihedral:Te_3_d5-Se_3_d2 0.1 2 360 0.000 dihedral_coeff @dihedral:Te_3_d5-Se_3_d3 0.0667 2 360 0.000 dihedral_coeff @dihedral:Te_3_d5-Se_3_d5 0.04 2 360 0.000 dihedral_coeff @dihedral:Te_3_d5-Te_3_d1 0.2 2 360 0.000 dihedral_coeff @dihedral:Te_3_d5-Te_3_d2 0.1 2 360 0.000 dihedral_coeff @dihedral:Te_3_d5-Te_3_d3 0.0667 2 360 0.000 dihedral_coeff @dihedral:Te_3_d5-Te_3_d5 0.04 2 360 0.000 dihedral_coeff @dihedral:Te_3_d5-O_3w 0.2 2 360 0.000 dihedral_coeff @dihedral:O_3w-S_3 1.0 2 360 0.000 dihedral_coeff @dihedral:O_3w-Se_3_d1 1.0 2 360 0.000 dihedral_coeff @dihedral:O_3w-Se_3_d2 0.5 2 360 0.000 dihedral_coeff @dihedral:O_3w-Se_3_d3 0.3333 2 360 0.000 dihedral_coeff @dihedral:O_3w-Se_3_d5 0.2 2 360 0.000 dihedral_coeff @dihedral:O_3w-Te_3_d1 1.0 2 360 0.000 dihedral_coeff @dihedral:O_3w-Te_3_d2 0.5 2 360 0.000 dihedral_coeff @dihedral:O_3w-Te_3_d3 0.3333 2 360 0.000 dihedral_coeff @dihedral:O_3w-Te_3_d5 0.2 2 360 0.000 dihedral_coeff @dihedral:O_3w-O_3w 1.0 2 360 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w 1.0 2 540 0.000 dihedral_coeff @dihedral:S_3-O_Rw 1.0 2 540 0.000 dihedral_coeff @dihedral:S_3-C_2w 0.5 2 540 0.000 dihedral_coeff @dihedral:S_3-C_Rw 0.5 2 540 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1 1.0 2 540 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2 0.5 2 540 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w 0.5 2 540 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w 1.0 2 540 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w 0.5 2 540 0.000 dihedral_coeff @dihedral:S_3-O_2w 1.0 2 540 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w 1.0 2 540 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw 1.0 2 540 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w 0.5 2 540 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw 0.5 2 540 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1 1.0 2 540 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2 0.5 2 540 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w 0.5 2 540 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w 1.0 2 540 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w 0.5 2 540 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w 1.0 2 540 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w 0.5 2 540 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw 0.5 2 540 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w 0.25 2 540 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw 0.25 2 540 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1 0.5 2 540 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2 0.25 2 540 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w 0.25 2 540 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w 0.5 2 540 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w 0.25 2 540 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w 0.5 2 540 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w 0.3333 2 540 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw 0.3333 2 540 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w 0.1667 2 540 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw 0.1667 2 540 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1 0.3333 2 540 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2 0.1667 2 540 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w 0.1667 2 540 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w 0.3333 2 540 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w 0.1667 2 540 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w 0.3333 2 540 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w 0.2 2 540 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw 0.2 2 540 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w 0.1 2 540 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw 0.1 2 540 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1 0.2 2 540 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2 0.1 2 540 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w 0.1 2 540 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w 0.2 2 540 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w 0.1 2 540 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w 0.2 2 540 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w 1.0 2 540 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw 1.0 2 540 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w 0.5 2 540 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw 0.5 2 540 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1 1.0 2 540 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2 0.5 2 540 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w 0.5 2 540 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w 1.0 2 540 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w 0.5 2 540 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w 1.0 2 540 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w 0.5 2 540 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw 0.5 2 540 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w 0.25 2 540 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw 0.25 2 540 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1 0.5 2 540 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2 0.25 2 540 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w 0.25 2 540 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w 0.5 2 540 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w 0.25 2 540 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w 0.5 2 540 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w 0.3333 2 540 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw 0.3333 2 540 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w 0.1667 2 540 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw 0.1667 2 540 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1 0.3333 2 540 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2 0.1667 2 540 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w 0.1667 2 540 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w 0.3333 2 540 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w 0.1667 2 540 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w 0.3333 2 540 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w 0.2 2 540 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw 0.2 2 540 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w 0.1 2 540 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw 0.1 2 540 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1 0.2 2 540 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2 0.1 2 540 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w 0.1 2 540 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w 0.2 2 540 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w 0.1 2 540 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w 0.2 2 540 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w 1.0 2 540 0.000 dihedral_coeff @dihedral:O_3w-O_Rw 1.0 2 540 0.000 dihedral_coeff @dihedral:O_3w-C_2w 0.5 2 540 0.000 dihedral_coeff @dihedral:O_3w-C_Rw 0.5 2 540 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1 1.0 2 540 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2 0.5 2 540 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w 0.5 2 540 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w 1.0 2 540 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w 0.5 2 540 0.000 dihedral_coeff @dihedral:O_3w-O_2w 1.0 2 540 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_R_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_Rw-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:I-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-C_Rw-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d1-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:I-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-B_2w_d2-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_Rw_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d1w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-B_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Al_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Al_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Si_3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-P_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-P_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-P_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-S_3 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Ga_3 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Ge_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Ge_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Ge_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-As_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-As_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-As_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-As_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Se_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Se_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Se_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Se_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-In_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-In_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Sn_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Sn_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Sb_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Sb_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Sb_3_d4 0.125 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Te_3_d1 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Te_3_d2 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Te_3_d3 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-Te_3_d5 0.1 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-C_3w 0.1667 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-N_3w 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:I-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-N_2w_d2w-O_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-B_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Al_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Al_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Si_3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-P_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-P_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-P_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-S_3 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Ga_3 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Ge_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Ge_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Ge_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-As_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-As_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-As_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-As_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Se_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Se_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Se_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Se_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-In_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-In_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Sn_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Sn_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Sb_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Sb_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Sb_3_d4 0.25 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Te_3_d1 1.0 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Te_3_d2 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Te_3_d3 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-Te_3_d5 0.2 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-C_3w 0.3333 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-N_3w 0.5 3 720 0.000 dihedral_coeff @dihedral:B_3-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Cl-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Br-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:I-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d1-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Al_3_d2-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Si_3-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d2-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d3-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:P_3_d4-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:S_3-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ga_3-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d1-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d2-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ge_3_d3-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d1-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d2-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d3-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:As_3_d4-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d1-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d2-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d3-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Se_3_d5-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d1-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:In_3_d2-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d2-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sn_3_d3-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d2-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d3-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Sb_3_d4-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d1-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d2-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d3-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Te_3_d5-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Na-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Ca-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Fe-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Zn-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Hw-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:C_3w-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:C_1w-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:N_3w-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:N_1w-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:O_3w-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:O_1w-O_2w-O_3w 1.0 3 720 0.000 dihedral_coeff @dihedral:Fw-O_2w-O_3w 1.0 3 720 0.000 } # End of 4-Body (Dihedral) interactions # Impropers Data by Type: write_once("Data Impropers By Type (cenIsortJKL.py)") { @improper:X_2 @atom:*_2* @atom:* @atom:* @atom:* @improper:X_R @atom:*_R* @atom:* @atom:* @atom:* @improper:C_31 @atom:C_31* @atom:* @atom:* @atom:* } # End of Impropers Data by Type # 4-Body (Improper) interactions: write_once("In Settings") { improper_coeff @improper:X_2 40 0 improper_coeff @improper:X_R 40 0 improper_coeff @improper:C_31 40 54.74 } # End of 4-Body (Improper) interactions } # DREIDING # OPTIONAL: # Generate a file ("log.cite.dreiding") containing a link to # a paper describing the DREIDING force field. write_once("log.cite.dreiding") { "DREIDING: a generic force field for molecular simulations" S.L. Mayo, B.D. Olafson, and W.A. Goddard, J. Phys. Chem. 1990, 94, 26, 8897-8909 https://doi.org/10.1021/j100389a010 } moltemplate-2.22.4/moltemplate/force_fields/drymartini.lt000066400000000000000000002575441505070741300236410ustar00rootroot00000000000000# WARNING: THIS FILE HAS NOT BEEN TESTED # # This file contains the "DRYMARTINI" force-field # converted into moltemplate (.lt) format. # Arnarez,...,Marrink, J. Chem. Theory Comput., 2015, 11 (1), pp 260-275 # # It was generated with the help of this command: # # ./itp_pairs2lt.py dry_martini_v2.1_nicknames.itp \ # < dry_martini_v2.1_pairs.itp DRYMARTINI { write_once("Data Masses") { @atom:Qda 72.000000 # Qda @atom:Qa 72.000000 # Qa @atom:Qd 72.000000 # Qd @atom:Q0 72.000000 # Q0 @atom:P5 72.000000 # P5 @atom:P4 72.000000 # P4 @atom:P3 72.000000 # P3 @atom:P2 72.000000 # P2 @atom:P1 72.000000 # P1 @atom:Nda 72.000000 # Nda @atom:Nd 72.000000 # Nd @atom:Na 72.000000 # Na @atom:N0 72.000000 # N0 @atom:C5 72.000000 # C5 @atom:C4 72.000000 # C4 @atom:C3 72.000000 # C3 @atom:C2 72.000000 # C2 @atom:C1 72.000000 # C1 @atom:SQda 45.0 # SQda @atom:SQd 45.0 # SQd @atom:SQa 45.0 # SQa @atom:SQ0 45.0 # SQ0 @atom:SP5 45.0 # SP5 @atom:SP4 45.0 # SP4 @atom:SP3 45.0 # SP3 @atom:SP2 45.0 # SP2 @atom:SP1 45.0 # SP1 @atom:SNda 45.0 # SNda @atom:SNd 45.0 # SNd @atom:SNa 45.0 # SNa @atom:SN0 45.0 # SN0 @atom:SC5 45.0 # SC5 @atom:SC4 45.0 # SC4 @atom:SC3 45.0 # SC3 @atom:SC2 45.0 # SC2 @atom:SC1 45.0 # SC1 @atom:SP1c 45.0 # SP1c } # end of atom masses # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup ----- # normall beads replace{ @atom:Qda @atom:Qda_bQda_aQda_dQda_iQda} replace{ @atom:Qd @atom:Qd_bQd_aQd_dQd_iQd} replace{ @atom:Qa @atom:Qa_bQa_aQa_dQa_iQa} replace{ @atom:Q0 @atom:Q0_bQ0_aQ0_dQ0_iQ0} replace{ @atom:P5 @atom:P5_bP5_aP5_dP5_iP5} replace{ @atom:P4 @atom:P4_bP4_aP4_dP4_iP4} replace{ @atom:P3 @atom:P3_bP3_aP3_dP3_iP3} replace{ @atom:P2 @atom:P2_bP2_aP2_dP2_iP2} replace{ @atom:P1 @atom:P1_bP1_aP1_dP1_iP1} replace{ @atom:Nda @atom:Nda_bNda_aNda_dNda_iNda} replace{ @atom:Nd @atom:Nd_bNd_aNd_dNd_iNd} replace{ @atom:Na @atom:Na_bNa_aNa_dNa_iNa} replace{ @atom:N0 @atom:N0_bN0_aN0_dN0_iN0} replace{ @atom:C5 @atom:C5_bC5_aC5_dC5_iC5} replace{ @atom:C4 @atom:C4_bC4_aC4_dC4_iC4} replace{ @atom:C3 @atom:C3_bC3_aC3_dC3_iC3} replace{ @atom:C2 @atom:C2_bC2_aC2_dC2_iC2} replace{ @atom:C1 @atom:C1_bC1_aC1_dC1_iC1} # small beads: replace{ @atom:SQda @atom:SQda_bQda_aQda_dQda_iQda} replace{ @atom:SQd @atom:SQd_bQd_aQd_dQd_iQd} replace{ @atom:SQa @atom:SQa_bQa_aQa_dQa_iQa} replace{ @atom:SQ0 @atom:SQ0_bQ0_aQ0_dQ0_iQ0} replace{ @atom:SP5 @atom:SP5_bP5_aP5_dP5_iP5} replace{ @atom:SP4 @atom:SP4_bP4_aP4_dP4_iP4} replace{ @atom:SP3 @atom:SP3_bP3_aP3_dP3_iP3} replace{ @atom:SP2 @atom:SP2_bP2_aP2_dP2_iP2} replace{ @atom:SP1 @atom:SP1_bP1_aP1_dP1_iP1} replace{ @atom:SNda @atom:SNda_bNda_aNda_dNda_iNda} replace{ @atom:SNd @atom:SNd_bNd_aNd_dNd_iNd} replace{ @atom:SNa @atom:SNa_bNa_aNa_dNa_iNa} replace{ @atom:SN0 @atom:SN0_bN0_aN0_dN0_iN0} replace{ @atom:SC5 @atom:SC5_bC5_aC5_dC5_iC5} replace{ @atom:SC4 @atom:SC4_bC4_aC4_dC4_iC4} replace{ @atom:SC3 @atom:SC3_bC3_aC3_dC3_iC3} replace{ @atom:SC2 @atom:SC2_bC2_aC2_dC2_iC2} replace{ @atom:SC1 @atom:SC1_bC1_aC1_dC1_iC1} replace{ @atom:SC1c @atom:SC1c_bC1c_aC1c_dC1c_iC1c} # END EQUIVALENCE write_once("In Settings") { # ----- Non-Bonded interactions for lipids ----- pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645315487572 0.6 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645315487572 0.6 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645315487572 0.6 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478011472275 0.6 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645315487572 0.6 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645315487572 0.6 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645315487572 0.6 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478011472275 0.6 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549713193117 0.6 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645315487572 0.6 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478011472275 0.6 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645315487572 0.6 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.549713193117 0.6 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645315487572 0.6 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478011472275 0.6 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549713193117 0.6 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478011472275 0.6 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645315487572 0.6 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645315487572 0.6 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.549713193117 0.6 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478011472275 0.6 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478011472275 0.6 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478011472275 0.6 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478011472275 0.6 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478011472275 0.6 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478011472275 0.6 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.478011472275 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.478011472275 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.478011472275 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478011472275 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.478011472275 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.478011472275 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836520076482 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836520076482 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836520076482 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836520076482 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836520076482 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836520076482 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836520076482 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836520076482 0.47 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.740917782027 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836520076482 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836520076482 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.478011472275 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836520076482 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.119502868069 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.239005736138 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836520076482 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.956022944551 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 1.07552581262 0.47 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478011472275 0.55 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478011472275 0.55 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478011472275 0.55 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.358508604207 0.55 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.406309751434 0.55 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478011472275 0.55 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.358508604207 0.55 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.406309751434 0.55 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.358508604207 0.55 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.358508604207 0.55 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.549713193117 0.43 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.549713193117 0.43 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.549713193117 0.43 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.549713193117 0.43 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.268881453155 0.43 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.406309751434 0.43 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.268881453155 0.43 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.179254302103 0.43 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.179254302103 0.43 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.179254302103 0.43 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.179254302103 0.43 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.179254302103 0.43 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.179254302103 0.43 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.179254302103 0.43 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.0896271510516 0.43 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.406309751434 0.43 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.268881453155 0.43 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.179254302103 0.43 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.179254302103 0.43 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.179254302103 0.43 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.268881453155 0.43 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.268881453155 0.43 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.268881453155 0.43 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.268881453155 0.43 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.268881453155 0.43 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.179254302103 0.43 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.358508604207 0.47 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.406309751434 0.43 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.358508604207 0.43 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.179254302103 0.43 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.179254302103 0.43 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.179254302103 0.43 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.478011472275 0.62 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.406309751434 0.43 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.358508604207 0.43 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.268881453155 0.43 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.478011472275 0.47 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.406309751434 0.43 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.406309751434 0.43 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.406309751434 0.43 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.406309751434 0.43 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.406309751434 0.43 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.406309751434 0.43 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.406309751434 0.43 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.406309751434 0.43 pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.406309751434 0.43 pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.406309751434 0.43 pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.406309751434 0.43 pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478011472275 0.43 pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.549713193117 0.43 pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.549713193117 0.43 pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.621414913958 0.43 pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.621414913958 0.43 pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.621414913958 0.43 pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.621414913958 0.43 pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.717017208413 0.43 pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.717017208413 0.43 pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.717017208413 0.43 pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.717017208413 0.43 pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.717017208413 0.43 pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.812619502868 0.43 pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.812619502868 0.43 pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.717017208413 0.43 pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.717017208413 0.43 pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.812619502868 0.43 pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.812619502868 0.43 pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.812619502868 0.43 pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.812619502868 0.43 pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.812619502868 0.43 pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.645315487572 0.47 pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.812619502868 0.43 pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.549713193117 0.47 pair_coeff @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c @atom:SP1c_bSP1c_aSP1c_dSP1c_iSP1c lj/gromacs/coul/gromacs 0.549713193117 0.47 } # end of nonbonded parameters write_once("In Settings") { # ----- Bonds ----- bond_coeff @bond:Q0-Qa harmonic 1.49375 4.5 bond_coeff @bond:Qa-Na harmonic 1.49375 4.5 bond_coeff @bond:Na-Na harmonic 1.49375 3.7 bond_coeff @bond:Na-C1 harmonic 1.49375 4.8 bond_coeff @bond:C1-C1 harmonic 1.49375 4.8 bond_coeff @bond:C1-C3 harmonic 1.49375 4.8 bond_coeff @bond:Na-C4 harmonic 1.49375 4.8 bond_coeff @bond:C4-C4 harmonic 1.49375 4.8 bond_coeff @bond:C4-C1 harmonic 1.49375 4.8 bond_coeff @bond:Na-C4 harmonic 1.49375 4.8 bond_coeff @bond:Qd-Qa harmonic 1.49375 4.5 bond_coeff @bond:C1-C3 harmonic 1.49375 4.8 bond_coeff @bond:Qa-P5 harmonic 1.49375 4.5 bond_coeff @bond:P5-P1 harmonic 1.49375 3.7 bond_coeff @bond:P5-C1 harmonic 1.49375 4.8 bond_coeff @bond:P1-C3 harmonic 1.49375 4.8 bond_coeff @bond:P4-Qa harmonic 1.49375 3.7 bond_coeff @bond:P5-Qa harmonic 1.49375 3.7 bond_coeff @bond:SC1-SC3 harmonic 358.5 2.719 } write_once("Data Bonds By Type") { @bond:Q0-Qa @atom:*_bQ0_a*_d*_i* @atom:*_bQa_a*_d*_i* @bond:Qa-Na @atom:*_bQa_a*_d*_i* @atom:*_bNa_a*_d*_i* @bond:Na-Na @atom:*_bNa_a*_d*_i* @atom:*_bNa_a*_d*_i* @bond:Na-C1 @atom:*_bNa_a*_d*_i* @atom:*_bC1_a*_d*_i* @bond:C1-C1 @atom:*_bC1_a*_d*_i* @atom:*_bC1_a*_d*_i* @bond:C1-C3 @atom:*_bC1_a*_d*_i* @atom:*_bC3_a*_d*_i* @bond:Na-C4 @atom:*_bNa_a*_d*_i* @atom:*_bC4_a*_d*_i* @bond:C4-C4 @atom:*_bC4_a*_d*_i* @atom:*_bC4_a*_d*_i* @bond:C4-C1 @atom:*_bC4_a*_d*_i* @atom:*_bC1_a*_d*_i* @bond:Na-C4 @atom:*_bNa_a*_d*_i* @atom:*_bC4_a*_d*_i* @bond:Qd-Qa @atom:*_bQd_a*_d*_i* @atom:*_bQa_a*_d*_i* @bond:C1-C3 @atom:*_bC1_a*_d*_i* @atom:*_bC3_a*_d*_i* @bond:Qa-P5 @atom:*_bQa_a*_d*_i* @atom:*_bP5_a*_d*_i* @bond:P5-P1 @atom:*_bP5_a*_d*_i* @atom:*_bP1_a*_d*_i* @bond:P5-C1 @atom:*_bP5_a*_d*_i* @atom:*_bC1_a*_d*_i* @bond:P1-C3 @atom:*_bP1_a*_d*_i* @atom:*_bC3_a*_d*_i* @bond:P4-Qa @atom:*_bP4_a*_d*_i* @atom:*_bQa_a*_d*_i* @bond:P5-Qa @atom:*_bP5_a*_d*_i* @atom:*_bQa_a*_d*_i* @bond:P1-C1 @atom:*_bP1_a*_d*_i* @atom:*_bC1_a*_d*_i* @bond:SC1-SC3 @atom:*_bSC1_a*_d*_i* @atom:*_bSC3_a*_d*_i* } # end of bonds write_once("In Settings") { # ----- Angles ----- angle_coeff @angle:Qa-Na-Na cosine/squared 2.9875 120 angle_coeff @angle:Qa-Na-C1 cosine/squared 2.9875 180 angle_coeff @angle:Na-Na-C1 cosine/squared 4.1825 180 angle_coeff @angle:C1-C1-C1 cosine/squared 4.1825 180 angle_coeff @angle:Na-C1-C3 cosine/squared 4.1825 180 angle_coeff @angle:C1-C3-C1 cosine/squared 5.3775 120 angle_coeff @angle:C3-C1-C1 cosine/squared 4.1825 180 angle_coeff @angle:Na-C1-C1 cosine/squared 4.1825 180 angle_coeff @angle:Qa-Na-C4 cosine/squared 2.9875 180 angle_coeff @angle:Na-C4-C4 cosine/squared 2.3900 95 angle_coeff @angle:C4-C4-C4 cosine/squared 2.3900 95 angle_coeff @angle:C4-C4-C1 cosine/squared 5.3775 120 angle_coeff @angle:Na-C1-C4 cosine/squared 4.1825 180 angle_coeff @angle:C4-C4-C1 cosine/squared 4.1825 180 angle_coeff @angle:C1-C4-C4 cosine/squared 2.3900 95 angle_coeff @angle:Qa-P5-P1 cosine/squared 2.9875 120 angle_coeff @angle:Qa-P5-C1 cosine/squared 2.9875 180 angle_coeff @angle:P5-C1-C1 cosine/squared 2.9875 180 angle_coeff @angle:P1-C3-C1 cosine/squared 2.9875 120 } write_once("Data Angles By Type") { @angle:Qa-Na-Na @atom:*_b*_aQa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @angle:Qa-Na-C1 @atom:*_b*_aQa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aC1_d*_i* @angle:Na-Na-C1 @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aC1_d*_i* @angle:C1-C1-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @angle:Na-C1-C3 @atom:*_b*_aNa_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @angle:C1-C3-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* @angle:C3-C1-C1 @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @angle:Na-C1-C1 @atom:*_b*_aNa_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @angle:Qa-Na-C4 @atom:*_b*_aQa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aC4_d*_i* @angle:Na-C4-C4 @atom:*_b*_aNa_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @angle:C4-C4-C4 @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @angle:C4-C4-C1 @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC1_d*_i* @angle:Na-C1-C4 @atom:*_b*_aNa_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC4_d*_i* @angle:C4-C4-C1 @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC1_d*_i* @angle:C1-C4-C4 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @angle:Qa-P5-P1 @atom:*_b*_aQa_d*_i* @atom:*_b*_aP5_d*_i* @atom:*_b*_aP1_d*_i* @angle:Qa-P5-C1 @atom:*_b*_aQa_d*_i* @atom:*_b*_aP5_d*_i* @atom:*_b*_aC1_d*_i* @angle:P5-C1-C1 @atom:*_b*_aP5_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @angle:P1-C3-C1 @atom:*_b*_aP1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* } # end of angles write_once("In Init") { units real atom_style full bond_style hybrid harmonic angle_style hybrid cosine/squared pair_style hybrid lj/gromacs/coul/gromacs 9 12 0.000001 12 special_bonds lj/coul 0.0 1.0 1.0 dielectric 15.0 } } # DRYMARTINI moltemplate-2.22.4/moltemplate/force_fields/gaff.lt000066400000000000000000031534721505070741300223600ustar00rootroot00000000000000#################################################################### # To use this, LAMMPS must be compiled with the EXTRA-MOLECULE package # (See here for details: https://docs.lammps.org/Build_package.html) ####################################################################### # This moltemplate (LT) file was generated automatically using # amber2lt.py --in gaff.dat --name GAFF --out gaff.lt ####################################################################### # USAGE SUGGESTIONS: # Suppose you named your force field "GAFF" (using amber2lt.py's "--name" # argument) and saved it in a file named "gaff.lt". Then, in order to create # molecules that use this force field, create a file for each type of molecule # (eg "benzene.lt") and use this format: # #---- "benzene.lt" file ----- # import "gaff.lt" # Benzene inherits GAFF { # write('Data Atoms') { # $atom:c1 $mol @atom:ca -0.115 -0.739 1.189 -0.00733 # $atom:c2 $mol @atom:ca -0.115 0.614 1.208 0.35167 # : : : # } # write("Data Bond List") { # $bond:b1 $atom:C1 $atom:C2 # : # } # } # # ------- How to generate molecule files (such as "benzene.lt") ------- # # You can try to generate these files manually, but you must be careful # to choose the correct @atom types for each atom (eg "@atom:ca"), # and you must obtain the atomic charge (column 4) by other means. (See below.) # # Recommended method: # # Use AmberTools to create a MOL2 file containing one of the molecules # you want to simulate. Suppose you use AmberTools to prepare a MOL2 file # containing a single benzene molecule (named "benzene.mol2") # and a corresponding FRCMOD file (named "benzene.frcmod"). Use: # # mol22lt.py --in benzene.mol2 --out benzene.lt --name Benzene \ # --ff MyForceField --ff-file my_force_field.lt # amber2lt.py --in benzene.frcmod --name MyForceField >> my_force_field.lt # # ...The resulting "benzene.lt" file will have this format: # #---- "benzene.lt" file ----- # import "my_force_field.lt" # Benzene inherits MyForceField { # : # } # Repeat this for each different type of molecule you want in your simulation. # (If it is a molecule with multiple chains, do this for every chain.) # (If you want to start over, delete the "my_force_field.lt" file.) ####################################################################### GAFF { # @atom:c Sp2 C carbonyl group # @atom:c1 Sp C # @atom:c2 Sp2 C # @atom:c3 Sp3 C # @atom:ca Sp2 C in pure aromatic systems # @atom:cp Head Sp2 C that connect two rings in biphenyl sys. # @atom:cq Head Sp2 C that connect two rings in biphenyl sys. identical to cp # @atom:cc Sp2 carbons in non-pure aromatic systems # @atom:cd Sp2 carbons in non-pure aromatic systems, identical to cc # @atom:ce Inner Sp2 carbons in conjugated systems # @atom:cf Inner Sp2 carbons in conjugated systems, identical to ce # @atom:cg Inner Sp carbons in conjugated systems # @atom:ch Inner Sp carbons in conjugated systems, identical to cg # @atom:cx Sp3 carbons in triangle systems # @atom:cy Sp3 carbons in square systems # @atom:cu Sp2 carbons in triangle systems # @atom:cv Sp2 carbons in square systems # @atom:cz Sp2 carbon in guanidine group # @atom:h1 H bonded to aliphatic carbon with 1 electrwd. group # @atom:h2 H bonded to aliphatic carbon with 2 electrwd. group # @atom:h3 H bonded to aliphatic carbon with 3 electrwd. group # @atom:h4 H bonded to non-sp3 carbon with 1 electrwd. group # @atom:h5 H bonded to non-sp3 carbon with 2 electrwd. group # @atom:ha H bonded to aromatic carbon # @atom:hc H bonded to aliphatic carbon without electrwd. group # @atom:hn H bonded to nitrogen atoms # @atom:ho Hydroxyl group # @atom:hp H bonded to phosphate # @atom:hs Hydrogen bonded to sulphur # @atom:hw Hydrogen in water # @atom:hx H bonded to C next to positively charged group # @atom:f Fluorine # @atom:cl Chlorine # @atom:br Bromine # @atom:i Iodine # @atom:n Sp2 nitrogen in amide groups # @atom:n1 Sp N # @atom:n2 aliphatic Sp2 N with two connected atoms # @atom:n3 Sp3 N with three connected atoms # @atom:n4 Sp3 N with four connected atoms # @atom:na Sp2 N with three connected atoms # @atom:nb Sp2 N in pure aromatic systems # @atom:nc Sp2 N in non-pure aromatic systems # @atom:nd Sp2 N in non-pure aromatic systems, identical to nc # @atom:ne Inner Sp2 N in conjugated systems # @atom:nf Inner Sp2 N in conjugated systems, identical to ne # @atom:nh Amine N connected one or more aromatic rings # @atom:no Nitro N # @atom:ni n in 3-memberred rings # @atom:nj n in 4-memberred rings # @atom:nk n4 in 3-memberred rings # @atom:nl n4 in 4-memberred rings # @atom:nm nh in 3-memberred rings # @atom:nn nh in 4-memberred rings # @atom:np n3 in 3-memberred rings # @atom:nq n3 in 4-memberred rings # @atom:o Oxygen with one connected atom # @atom:oh Oxygen in hydroxyl group # @atom:os Ether and ester oxygen # @atom:op os in 3-memberred rings # @atom:oq os in 4-memberred rings # @atom:ow Oxygen in water # @atom:p2 Phosphate with two connected atoms # @atom:p3 Phosphate with three connected atoms, such as PH3 # @atom:p4 Phosphate with three connected atoms, such as O=P(CH3)2 # @atom:p5 Phosphate with four connected atoms, such as O=P(OH)3 # @atom:pb Sp2 P in pure aromatic systems # @atom:pc Sp2 P in non-pure aromatic systems # @atom:pd Sp2 P in non-pure aromatic systems, identical to pc # @atom:pe Inner Sp2 P in conjugated systems # @atom:pf Inner Sp2 P in conjugated systems, identical to pe # @atom:px Special p4 in conjugated systems # @atom:py Special p5 in conjugated systems # @atom:s S with one connected atom # @atom:s2 S with two connected atom, involved at least one double bond # @atom:s4 S with three connected atoms # @atom:s6 S with four connected atoms # @atom:sh Sp3 S connected with hydrogen # @atom:ss Sp3 S in thio-ester and thio-ether # @atom:sp ss in 3-memberred rings # @atom:sq ss in 4-memberred rings # @atom:sx Special s4 in conjugated systems # @atom:sy Special s6 in conjugated systems write_once("Data Masses") { @atom:c 12.01 @atom:c1 12.01 @atom:c2 12.01 @atom:c3 12.01 @atom:ca 12.01 @atom:cp 12.01 @atom:cq 12.01 @atom:cc 12.01 @atom:cd 12.01 @atom:ce 12.01 @atom:cf 12.01 @atom:cg 12.01 @atom:ch 12.01 @atom:cx 12.01 @atom:cy 12.01 @atom:cu 12.01 @atom:cv 12.01 @atom:cz 12.01 @atom:h1 1.008 @atom:h2 1.008 @atom:h3 1.008 @atom:h4 1.008 @atom:h5 1.008 @atom:ha 1.008 @atom:hc 1.008 @atom:hn 1.008 @atom:ho 1.008 @atom:hp 1.008 @atom:hs 1.008 @atom:hw 1.008 @atom:hx 1.008 @atom:f 19.00 @atom:cl 35.45 @atom:br 79.90 @atom:i 126.9 @atom:n 14.01 @atom:n1 14.01 @atom:n2 14.01 @atom:n3 14.01 @atom:n4 14.01 @atom:na 14.01 @atom:nb 14.01 @atom:nc 14.01 @atom:nd 14.01 @atom:ne 14.01 @atom:nf 14.01 @atom:nh 14.01 @atom:no 14.01 @atom:ni 14.01 @atom:nj 14.01 @atom:nk 14.01 @atom:nl 14.01 @atom:nm 14.01 @atom:nn 14.01 @atom:np 14.01 @atom:nq 14.01 @atom:o 16.00 @atom:oh 16.00 @atom:os 16.00 @atom:op 16.00 @atom:oq 16.00 @atom:ow 16.00 @atom:p2 30.97 @atom:p3 30.97 @atom:p4 30.97 @atom:p5 30.97 @atom:pb 30.97 @atom:pc 30.97 @atom:pd 30.97 @atom:pe 30.97 @atom:pf 30.97 @atom:px 30.97 @atom:py 30.97 @atom:s 32.06 @atom:s2 32.06 @atom:s4 32.06 @atom:s6 32.06 @atom:sh 32.06 @atom:ss 32.06 @atom:sp 32.06 @atom:sq 32.06 @atom:sx 32.06 @atom:sy 32.06 } # (end of masses) write_once("In Settings") { pair_coeff @atom:h1 @atom:h1 lj/charmm/coul/long 0.0157 2.471353044121301 # Veenstra et al JCC,8,(1992),963 pair_coeff @atom:h2 @atom:h2 lj/charmm/coul/long 0.0157 2.2931733004932333 # Veenstra et al JCC,8,(1992),963 pair_coeff @atom:h3 @atom:h3 lj/charmm/coul/long 0.0157 2.1149935568651657 # Veenstra et al JCC,8,(1992),963 pair_coeff @atom:h4 @atom:h4 lj/charmm/coul/long 0.0150 2.5105525877194763 # Spellmeyer, one electrowithdr. neighbor pair_coeff @atom:h5 @atom:h5 lj/charmm/coul/long 0.0150 2.421462715905442 # Spellmeyer, two electrowithdr. neighbor pair_coeff @atom:ha @atom:ha lj/charmm/coul/long 0.0150 2.59964245953351 # Spellmeyer pair_coeff @atom:hc @atom:hc lj/charmm/coul/long 0.0157 2.649532787749369 # OPLS pair_coeff @atom:hn @atom:hn lj/charmm/coul/long 0.0157 1.069078461768407 # !Ferguson base pair geom. pair_coeff @atom:ho @atom:ho lj/charmm/coul/long 0.0000 0.0 # OPLS Jorgensen, JACS,110,(1988),1657 pair_coeff @atom:hp @atom:hp lj/charmm/coul/long 0.0157 1.069078461768407 # same to hs (be careful !) pair_coeff @atom:hs @atom:hs lj/charmm/coul/long 0.0157 1.069078461768407 # W. Cornell CH3SH --> CH3OH FEP pair_coeff @atom:hw @atom:hw lj/charmm/coul/long 0.0000 0.0 # OPLS Jorgensen, JACS,110,(1988),1657 pair_coeff @atom:hx @atom:hx lj/charmm/coul/long 0.0157 1.9599771799087466 # Veenstra et al JCC,8,(1992),963 pair_coeff @atom:o @atom:o lj/charmm/coul/long 0.2100 2.959921901149463 # OPLS pair_coeff @atom:oh @atom:oh lj/charmm/coul/long 0.2104 3.0664733878390478 # OPLS pair_coeff @atom:os @atom:os lj/charmm/coul/long 0.1700 3.0000123434657784 # OPLS ether pair_coeff @atom:op @atom:op lj/charmm/coul/long 0.1700 3.0000123434657784 # OPLS ether pair_coeff @atom:oq @atom:oq lj/charmm/coul/long 0.1700 3.0000123434657784 # OPLS ether pair_coeff @atom:ow @atom:ow lj/charmm/coul/long 0.1520 3.150752406575124 # TIP3P water model pair_coeff @atom:c @atom:c lj/charmm/coul/long 0.0860 3.3996695084235347 # OPLS pair_coeff @atom:c1 @atom:c1 lj/charmm/coul/long 0.2100 3.3996695084235347 # cp C DLM 11/2007 well depth from OPLS replacing 0.0860 pair_coeff @atom:c2 @atom:c2 lj/charmm/coul/long 0.0860 3.3996695084235347 # sp2 atom in the middle of C=CD-CD=C pair_coeff @atom:c3 @atom:c3 lj/charmm/coul/long 0.1094 3.3996695084235347 # OPLS pair_coeff @atom:ca @atom:ca lj/charmm/coul/long 0.0860 3.3996695084235347 # OPLS pair_coeff @atom:cc @atom:cc lj/charmm/coul/long 0.0860 3.3996695084235347 # OPLS pair_coeff @atom:cd @atom:cd lj/charmm/coul/long 0.0860 3.3996695084235347 # OPLS pair_coeff @atom:ce @atom:ce lj/charmm/coul/long 0.0860 3.3996695084235347 # OPLS pair_coeff @atom:cf @atom:cf lj/charmm/coul/long 0.0860 3.3996695084235347 # OPLS pair_coeff @atom:cg @atom:cg lj/charmm/coul/long 0.2100 3.3996695084235347 # DLM 12/2007 as c1 pair_coeff @atom:ch @atom:ch lj/charmm/coul/long 0.2100 3.3996695084235347 # DLM 12/2007 as c1 pair_coeff @atom:cp @atom:cp lj/charmm/coul/long 0.0860 3.3996695084235347 # OPLS pair_coeff @atom:cq @atom:cq lj/charmm/coul/long 0.0860 3.3996695084235347 # OPLS pair_coeff @atom:cu @atom:cu lj/charmm/coul/long 0.0860 3.3996695084235347 # OPLS pair_coeff @atom:cv @atom:cv lj/charmm/coul/long 0.0860 3.3996695084235347 # OPLS pair_coeff @atom:cx @atom:cx lj/charmm/coul/long 0.0860 3.3996695084235347 # OPLS pair_coeff @atom:cy @atom:cy lj/charmm/coul/long 0.0860 3.3996695084235347 # OPLS pair_coeff @atom:cz @atom:cz lj/charmm/coul/long 0.0860 3.3996695084235347 # OPLS pair_coeff @atom:n @atom:n lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:ni @atom:ni lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:nj @atom:nj lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:n1 @atom:n1 lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:n2 @atom:n2 lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:n3 @atom:n3 lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:np @atom:np lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:nq @atom:nq lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:n4 @atom:n4 lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:nk @atom:nk lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:nl @atom:nl lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:na @atom:na lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:nb @atom:nb lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:nc @atom:nc lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:nd @atom:nd lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:ne @atom:ne lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:nf @atom:nf lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:nh @atom:nh lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:nm @atom:nm lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:nn @atom:nn lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:no @atom:no lj/charmm/coul/long 0.1700 3.249998523775958 # OPLS pair_coeff @atom:s @atom:s lj/charmm/coul/long 0.2500 3.563594872561357 # W. Cornell CH3SH and CH3SCH3 FEP's pair_coeff @atom:s2 @atom:s2 lj/charmm/coul/long 0.2500 3.563594872561357 # W. Cornell CH3SH and CH3SCH3 FEP's pair_coeff @atom:s4 @atom:s4 lj/charmm/coul/long 0.2500 3.563594872561357 # W. Cornell CH3SH and CH3SCH3 FEP's pair_coeff @atom:s6 @atom:s6 lj/charmm/coul/long 0.2500 3.563594872561357 # W. Cornell CH3SH and CH3SCH3 FEP's pair_coeff @atom:sx @atom:sx lj/charmm/coul/long 0.2500 3.563594872561357 # W. Cornell CH3SH and CH3SCH3 FEP's pair_coeff @atom:sy @atom:sy lj/charmm/coul/long 0.2500 3.563594872561357 # W. Cornell CH3SH and CH3SCH3 FEP's pair_coeff @atom:sh @atom:sh lj/charmm/coul/long 0.2500 3.563594872561357 # W. Cornell CH3SH and CH3SCH3 FEP's pair_coeff @atom:ss @atom:ss lj/charmm/coul/long 0.2500 3.563594872561357 # W. Cornell CH3SH and CH3SCH3 FEP's pair_coeff @atom:sp @atom:sp lj/charmm/coul/long 0.2500 3.563594872561357 # W. Cornell CH3SH and CH3SCH3 FEP's pair_coeff @atom:sq @atom:sq lj/charmm/coul/long 0.2500 3.563594872561357 # W. Cornell CH3SH and CH3SCH3 FEP's pair_coeff @atom:p2 @atom:p2 lj/charmm/coul/long 0.2000 3.741774616189425 # JCC,7,(1986),230; pair_coeff @atom:p3 @atom:p3 lj/charmm/coul/long 0.2000 3.741774616189425 # JCC,7,(1986),230; pair_coeff @atom:p4 @atom:p4 lj/charmm/coul/long 0.2000 3.741774616189425 # JCC,7,(1986),230; pair_coeff @atom:p5 @atom:p5 lj/charmm/coul/long 0.2000 3.741774616189425 # JCC,7,(1986),230; pair_coeff @atom:pb @atom:pb lj/charmm/coul/long 0.2000 3.741774616189425 # JCC,7,(1986),230; pair_coeff @atom:pc @atom:pc lj/charmm/coul/long 0.2000 3.741774616189425 # JCC,7,(1986),230; pair_coeff @atom:pd @atom:pd lj/charmm/coul/long 0.2000 3.741774616189425 # JCC,7,(1986),230; pair_coeff @atom:pe @atom:pe lj/charmm/coul/long 0.2000 3.741774616189425 # JCC,7,(1986),230; pair_coeff @atom:pf @atom:pf lj/charmm/coul/long 0.2000 3.741774616189425 # JCC,7,(1986),230; pair_coeff @atom:px @atom:px lj/charmm/coul/long 0.2000 3.741774616189425 # JCC,7,(1986),230; pair_coeff @atom:py @atom:py lj/charmm/coul/long 0.2000 3.741774616189425 # JCC,7,(1986),230; pair_coeff @atom:f @atom:f lj/charmm/coul/long 0.061 3.1181455134911875 # Gough et al. JCC 13,(1992),963. pair_coeff @atom:cl @atom:cl lj/charmm/coul/long 0.265 3.4709414058747616 # Fox, JPCB,102,8070,(98),flex.mdl CHCl3 pair_coeff @atom:br @atom:br lj/charmm/coul/long 0.420 3.599230821286971 # Junmei, 2010 pair_coeff @atom:i @atom:i lj/charmm/coul/long 0.50 3.8308644880034586 # Junmei, 2010 } # (end of pair_coeffs) write_once("In Settings") { bond_coeff @bond:ow-hw harmonic 553.0 0.9572 # TIP3P_Water 1 bond_coeff @bond:hw-hw harmonic 553.0 1.5136 # TIP3P_Water 1 bond_coeff @bond:br-br harmonic 123.2 2.5420 # SOURCE1 4 bond_coeff @bond:br-c1 harmonic 352.7 1.7870 # SOURCE2 4 0.0024 bond_coeff @bond:br-c2 harmonic 272.3 1.8928 # SOURCE1_SOURCE5 25 0.0078 bond_coeff @bond:br-c harmonic 240.3 1.9460 # SOURCE2 2 0.0285 bond_coeff @bond:br-c3 harmonic 223.4 1.9779 # SOURCE1_SOURCE5 146 0.0118 bond_coeff @bond:br-ca harmonic 262.7 1.9079 # SOURCE1_SOURCE5 462 0.0052 bond_coeff @bond:br-cc harmonic 277.4 1.8850 # SOURCE4_SOURCE5 128 0.0078 bond_coeff @bond:br-cx harmonic 245.4 1.9370 # 5/2017 11 0.0019 bond_coeff @bond:br-i harmonic 0.0 2.6710 # SOURCE1 2 0.0245 bond_coeff @bond:br-n1 harmonic 330.4 1.8600 # SOUECE3 1 bond_coeff @bond:br-n2 harmonic 219.0 2.0380 # SOURCE3 5 0.1082 bond_coeff @bond:br-n harmonic 320.2 1.8730 # SOURCE3 4 0.0046 bond_coeff @bond:br-n3 harmonic 265.9 1.9520 # SOURCE3 2 bond_coeff @bond:br-n4 harmonic 282.4 1.9260 # SOURCE3 3 0.0013 bond_coeff @bond:br-na harmonic 237.3 2.0020 # SOURCE3 7 0.2156 bond_coeff @bond:br-nh harmonic 270.9 1.9440 # SOURCE3 1 bond_coeff @bond:br-no harmonic 191.0 2.1010 # SOURCE3 1 bond_coeff @bond:br-o harmonic 278.9 1.8000 # SOUECE3 1 bond_coeff @bond:br-oh harmonic 237.2 1.8660 # SOURCE3 1 bond_coeff @bond:br-os harmonic 225.6 1.8870 # SOURCE3 2 bond_coeff @bond:br-p2 harmonic 174.3 2.2100 # SOURCE3 9 0.0510 bond_coeff @bond:br-p3 harmonic 167.0 2.2310 # SOURCE3 3 0.0101 bond_coeff @bond:br-p4 harmonic 188.8 2.1710 # SOUECE3 1 bond_coeff @bond:br-p5 harmonic 179.3 2.1960 # SOURCE3 3 0.0099 bond_coeff @bond:br-s harmonic 170.6 2.2200 # SOUECE3 1 bond_coeff @bond:br-s4 harmonic 134.3 2.3410 # SOURCE3 1 bond_coeff @bond:br-s6 harmonic 172.7 2.2140 # SOURCE3 3 0.0443 bond_coeff @bond:br-sh harmonic 174.4 2.2090 # SOURCE3 1 bond_coeff @bond:br-ss harmonic 176.6 2.2030 # SOURCE3 3 0.0035 bond_coeff @bond:c1-c1 harmonic 923.7 1.1983 # SOURCE1_SOURCE5 659 0.0039 bond_coeff @bond:c1-c2 harmonic 625.0 1.3070 # SOURCE1 18 bond_coeff @bond:c1-c3 harmonic 371.6 1.4671 # SOURCE1_SOURCE5 795 0.0034 bond_coeff @bond:c1-ca harmonic 404.1 1.4400 # SOUECE3 1 bond_coeff @bond:c1-ce harmonic 607.4 1.3153 # SOURCE4 6 0.0086 bond_coeff @bond:c1-cg harmonic 865.1 1.2159 # SOURCE3_SOURCE5 179 0.0036 bond_coeff @bond:c1-ch harmonic 854.0 1.2194 # SOURCE3_SOURCE5 13 0.0016 bond_coeff @bond:c1-cl harmonic 419.7 1.6310 # SOURCE2 6 0.0050 bond_coeff @bond:c1-cx harmonic 398.0 1.4450 # 5/2017 24 0.0043 bond_coeff @bond:c1-f harmonic 469.4 1.2700 # SOURCE2 2 0.0085 bond_coeff @bond:c1-ha harmonic 374.7 1.0668 # SOURCE3_SOURCE5 343 0.0013 bond_coeff @bond:c1-hc harmonic 385.6 1.0600 # SOUECE3 1 bond_coeff @bond:c1-i harmonic 318.8 1.9890 # SOURCE2 4 0.0032 bond_coeff @bond:c1-n1 harmonic 954.6 1.1535 # SOURCE1_SOURCE5 481 0.0035 bond_coeff @bond:c1-n2 harmonic 807.8 1.1971 # SOURCE3_SOURCE5 36 0.0076 bond_coeff @bond:c1-n3 harmonic 474.3 1.3475 # SOURCE2_SOURCE5 10 0.0093 bond_coeff @bond:c1-n4 harmonic 378.2 1.4170 # SOURCE3 3 0.0032 bond_coeff @bond:c1-n harmonic 503.0 1.3300 # SOUECE3 1 bond_coeff @bond:c1-na harmonic 452.0 1.3620 # SOURCE3 8 0.0034 bond_coeff @bond:c1-ne harmonic 792.2 1.2023 # SOURCE4_SOURCE5 31 0.0124 bond_coeff @bond:c1-nf harmonic 792.2 1.2023 # SOURCE4_SOURCE5 21 0.0141 bond_coeff @bond:c1-nh harmonic 482.6 1.3423 # SOURCE4_SOURCE5 33 0.0061 bond_coeff @bond:c1-no harmonic 393.0 1.4050 # SOURCE3 3 0.0005 bond_coeff @bond:c1-o harmonic 758.1 1.1724 # SOURCE2_SOURCE5 31 0.0068 bond_coeff @bond:c1-oh harmonic 435.6 1.3260 # SOURCE3 1 bond_coeff @bond:c1-os harmonic 447.5 1.3181 # SOURCE3_SOURCE5 8 0.0079 bond_coeff @bond:c1-p2 harmonic 289.3 1.7700 # SOUECE3 1 bond_coeff @bond:c1-p3 harmonic 275.1 1.7900 # SOUECE3 1 bond_coeff @bond:c1-p4 harmonic 275.1 1.7900 # SOUECE3 1 bond_coeff @bond:c1-p5 harmonic 302.2 1.7530 # SOURCE3 2 bond_coeff @bond:c1-s2 harmonic 410.0 1.5950 # SOURCE3 1 bond_coeff @bond:c1-s harmonic 400.6 1.6032 # SOURCE1_SOURCE5 37 0.0043 bond_coeff @bond:c1-s4 harmonic 272.9 1.7460 # SOURCE3 2 bond_coeff @bond:c1-s6 harmonic 290.4 1.7220 # SOURCE3 2 bond_coeff @bond:c1-sh harmonic 324.5 1.6800 # SOUECE3 1 bond_coeff @bond:c1-ss harmonic 316.2 1.6898 # SOURCE1_SOURCE5 49 0.0113 bond_coeff @bond:c2-c2 harmonic 569.4 1.3343 # SOURCE1_SOURCE5 3727 0.0053 bond_coeff @bond:c2-c3 harmonic 326.8 1.5095 # SOURCE1_SOURCE5 10204 0.0042 bond_coeff @bond:c2-ca harmonic 482.1 1.3846 # SOUECE3_SOURCE5 9 0.0149 bond_coeff @bond:c2-cc harmonic 523.8 1.3593 # SOURCE1_SOURCE5 882 0.0181 bond_coeff @bond:c2-cd harmonic 523.8 1.3593 # SOURCE1_SOURCE5 882 0.0181 bond_coeff @bond:c2-ce harmonic 547.3 1.3461 # SOURCE3_SOURCE5 3239 0.0058 bond_coeff @bond:c2-cf harmonic 547.3 1.3461 # SOURCE3_SOURCE5 3177 0.0057 bond_coeff @bond:c2-cl harmonic 321.3 1.7308 # SOURCE1_SOURCE5 290 0.0098 bond_coeff @bond:c2-cu harmonic 590.0 1.3240 # 5/2017 11 0.0010 bond_coeff @bond:c2-cx harmonic 352.0 1.4850 # 5/2017 76 0.0060 bond_coeff @bond:c2-cy harmonic 325.6 1.5110 # 5/2017 21 0.0067 bond_coeff @bond:c2-f harmonic 370.6 1.3385 # SOURCE1_SOURCE5 35 0.0085 bond_coeff @bond:c2-h4 harmonic 344.6 1.0868 # SOURCE3_SOURCE5 517 0.0028 bond_coeff @bond:c2-h5 harmonic 338.4 1.0912 # SOURCE4_SOURCE5 116 0.0021 bond_coeff @bond:c2-ha harmonic 343.1 1.0879 # SOURCE3_SOURCE5 5991 0.0019 bond_coeff @bond:c2-hc harmonic 344.3 1.0870 # SOURCE3 789 0.0046 bond_coeff @bond:c2-hx harmonic 350.1 1.0830 # SOURCE3 3 0.0008 bond_coeff @bond:c2-i harmonic 215.4 2.1701 # SOURCE3_SOURCE5 7 0.0194 bond_coeff @bond:c2-n1 harmonic 546.0 1.3060 # SOURCE3 4 0.0161 bond_coeff @bond:c2-n2 harmonic 594.1 1.2817 # SOURCE1_SOURCE5 1004 0.0051 bond_coeff @bond:c2-n3 harmonic 486.3 1.3400 # SOUECE3 1 bond_coeff @bond:c2-n harmonic 400.1 1.3994 # SOURCE3_SOURCE5 174 0.0100 bond_coeff @bond:c2-n4 harmonic 282.0 1.5125 # SOURCE3_SOURCE5 21 0.0133 bond_coeff @bond:c2-na harmonic 397.4 1.4015 # SOURCE3_SOURCE5 65 0.0179 bond_coeff @bond:c2-nc harmonic 533.0 1.3130 # SOURCE1 99 0.0095 bond_coeff @bond:c2-nd harmonic 533.0 1.3130 # SOURCE1 99 bond_coeff @bond:c2-ne harmonic 574.1 1.2915 # SOURCE3_SOURCE5 310 0.0099 bond_coeff @bond:c2-nf harmonic 574.1 1.2915 # SOURCE3_SOURCE5 273 0.0098 bond_coeff @bond:c2-nh harmonic 416.2 1.3872 # SOURCE3_SOURCE5 1559 0.0120 bond_coeff @bond:c2-no harmonic 343.0 1.4481 # SOURCE4_SOURCE5 27 0.0139 bond_coeff @bond:c2-o harmonic 622.9 1.2247 # SOURCE4_SOURCE5 35 0.0033 bond_coeff @bond:c2-oh harmonic 417.6 1.3385 # SOURCE1_SOURCE5 85 0.0126 bond_coeff @bond:c2-os harmonic 389.2 1.3596 # SOURCE1_SOURCE5 548 0.0107 bond_coeff @bond:c2-p2 harmonic 377.3 1.6686 # SOURCE3_SOURCE5 87 0.0126 bond_coeff @bond:c2-p3 harmonic 246.6 1.8340 # SOURCE3 5 0.0042 bond_coeff @bond:c2-p4 harmonic 254.0 1.8220 # SOUECE3 1 bond_coeff @bond:c2-p5 harmonic 230.0 1.8626 # SOURCE4_SOURCE5 15 0.0083 bond_coeff @bond:c2-pe harmonic 357.6 1.6886 # SOURCE3_SOURCE5 60 0.0472 bond_coeff @bond:c2-pf harmonic 357.6 1.6886 # SOURCE3_SOURCE5 8 0.0019 bond_coeff @bond:c2-s2 harmonic 393.1 1.6100 # SOURCE2 1 bond_coeff @bond:c2-s harmonic 281.5 1.7340 # SOURCE3 4 0.0034 bond_coeff @bond:c2-s4 harmonic 263.2 1.7600 # SOUECE3 1 bond_coeff @bond:c2-s6 harmonic 263.2 1.7600 # SOUECE3 1 bond_coeff @bond:c2-sh harmonic 248.9 1.7820 # SOURCE4_SOURCE5 13 0.0077 bond_coeff @bond:c2-ss harmonic 280.0 1.7360 # SOURCE1 209 0.0155 bond_coeff @bond:c3-c3 harmonic 300.9 1.5375 # SOURCE1_SOURCE5 88072 0.0058 bond_coeff @bond:c3-ca harmonic 321.0 1.5156 # SOURCE1_SOURCE5 10699 0.0054 bond_coeff @bond:c3-cc harmonic 334.8 1.5015 # SOURCE3_SOURCE5 3926 0.0049 bond_coeff @bond:c3-cd harmonic 334.8 1.5015 # SOURCE3_SOURCE5 3926 0.0049 bond_coeff @bond:c3-ce harmonic 320.7 1.5159 # SOURCE3_SOURCE5 1210 0.0060 bond_coeff @bond:c3-cf harmonic 320.9 1.5157 # SOURCE3_SOURCE5 345 0.0071 bond_coeff @bond:c3-cl harmonic 266.3 1.8045 # SOURCE1_SOURCE5 1173 0.0119 bond_coeff @bond:c3-cu harmonic 353.1 1.4840 # 5/2017 2 bond_coeff @bond:c3-cv harmonic 335.4 1.5010 # 5/2017 1 bond_coeff @bond:c3-cx harmonic 315.1 1.5220 # 5/2017 849 0.0062 bond_coeff @bond:c3-cy harmonic 304.2 1.5340 # 5/2017 522 0.0055 bond_coeff @bond:c3-f harmonic 356.9 1.3497 # SOURCE1_SOURCE5 2188 0.0139 bond_coeff @bond:c3-h1 harmonic 330.6 1.0969 # SOURCE3_SOURCE5 112144 0.0055 bond_coeff @bond:c3-h2 harmonic 331.7 1.0961 # SOURCE3_SOURCE5 2681 0.0032 bond_coeff @bond:c3-h3 harmonic 333.3 1.0949 # SOURCE4_SOURCE5 64 0.0028 bond_coeff @bond:c3-hc harmonic 330.6 1.0969 # SOURCE3_SOURCE5 133628 0.0015 bond_coeff @bond:c3-hx harmonic 338.7 1.0910 # SOURCE3_SOURCE5 6495 0.0022 bond_coeff @bond:c3-i harmonic 197.8 2.2117 # SOURCE1_SOURCE5 35 0.0128 bond_coeff @bond:c3-n1 harmonic 359.6 1.4330 # SOURCE3_SOURCE5 7 0.0033 bond_coeff @bond:c3-n2 harmonic 324.5 1.4661 # SOURCE1_SOURCE5 816 0.0087 bond_coeff @bond:c3-n harmonic 328.7 1.4619 # SOURCE1_SOURCE5 4576 0.0061 bond_coeff @bond:c3-n3 harmonic 325.9 1.4647 # SOURCE1_SOURCE5 15206 0.0039 bond_coeff @bond:c3-n4 harmonic 283.3 1.5110 # SOURCE1_SOURCE5 2375 0.0125 bond_coeff @bond:c3-na harmonic 327.7 1.4629 # SOURCE3_SOURCE5 1732 0.0077 bond_coeff @bond:c3-nc harmonic 334.7 1.4560 # SOURCE3 9 0.0109 bond_coeff @bond:c3-nd harmonic 334.7 1.4560 # SOURCE3 9 bond_coeff @bond:c3-nh harmonic 326.6 1.4640 # SOURCE3_SOURCE5 3492 0.0064 bond_coeff @bond:c3-no harmonic 265.1 1.5334 # SOURCE1_SOURCE5 150 0.0187 bond_coeff @bond:c3-o harmonic 449.9 1.3165 # SOURCE4 8 0.0193 bond_coeff @bond:c3-oh harmonic 316.7 1.4233 # SOURCE1_SOURCE5 8884 0.0067 bond_coeff @bond:c3-os harmonic 308.6 1.4316 # SOURCE1_SOURCE5 17971 0.0103 bond_coeff @bond:c3-p2 harmonic 234.3 1.8550 # SOURCE3 9 0.0125 bond_coeff @bond:c3-p3 harmonic 232.5 1.8582 # SOURCE3_SOURCE5 221 0.0094 bond_coeff @bond:c3-p4 harmonic 243.8 1.8387 # SOURCE3_SOURCE5 45 0.0106 bond_coeff @bond:c3-p5 harmonic 243.3 1.8395 # SOURCE1_SOURCE5 408 0.0183 bond_coeff @bond:c3-px harmonic 249.9 1.8286 # SOURCE3_SOURCE5 35 0.0083 bond_coeff @bond:c3-py harmonic 243.2 1.8397 # SOURCE3_SOURCE5 39 0.0126 bond_coeff @bond:c3-s harmonic 212.9 1.8450 # SOURCE3 4 0.0185 bond_coeff @bond:c3-s4 harmonic 220.6 1.8305 # SOURCE1_SOURCE5 326 0.0096 bond_coeff @bond:c3-s6 harmonic 233.5 1.8075 # SOURCE1_SOURCE5 644 0.0143 bond_coeff @bond:c3-sh harmonic 213.7 1.8435 # SOURCE3_SOURCE5 189 0.0058 bond_coeff @bond:c3-ss harmonic 215.9 1.8392 # SOURCE1_SOURCE5 2732 0.0105 bond_coeff @bond:c3-sx harmonic 214.6 1.8418 # SOURCE3_SOURCE5 99 0.0121 bond_coeff @bond:c3-sy harmonic 232.8 1.8087 # SOURCE3_SOURCE5 162 0.0094 bond_coeff @bond:ca-ca harmonic 461.1 1.3984 # SOURCE1_SOURCE5 121206 0.0061 bond_coeff @bond:ca-cc harmonic 385.1 1.4555 # SOURCE1_SOURCE5 2424 0.0121 bond_coeff @bond:ca-cd harmonic 385.1 1.4555 # SOURCE1_SOURCE5 2424 0.0121 bond_coeff @bond:ca-ce harmonic 361.3 1.4763 # SOURCE1_SOURCE5 1750 0.0089 bond_coeff @bond:ca-cf harmonic 361.3 1.4763 # SOURCE1_SOURCE5 1750 0.0089 bond_coeff @bond:ca-cg harmonic 413.3 1.4328 # SOURCE1_SOURCE5 318 0.0029 bond_coeff @bond:ca-ch harmonic 413.3 1.4328 # SOURCE1_SOURCE5 318 0.0029 bond_coeff @bond:ca-cl harmonic 305.6 1.7502 # SOURCE1_SOURCE5 2919 0.0059 bond_coeff @bond:ca-cp harmonic 450.2 1.4058 # CORR_SOURCE5 2042 0.0049 bond_coeff @bond:ca-cq harmonic 450.2 1.4058 # CORR_SOURCE5 2042 0.0049 bond_coeff @bond:ca-cx harmonic 340.5 1.4960 # 5/2017 67 0.0051 bond_coeff @bond:ca-cy harmonic 320.8 1.5160 # 5/2017 27 0.0058 bond_coeff @bond:ca-f harmonic 357.8 1.3490 # SOURCE1_SOURCE5 1239 0.0057 bond_coeff @bond:ca-h4 harmonic 341.5 1.0890 # SOURCE3_SOURCE5 2643 0.0010 bond_coeff @bond:ca-h5 harmonic 343.2 1.0878 # SOURCE3_SOURCE5 299 0.0007 bond_coeff @bond:ca-ha harmonic 345.8 1.0860 # SOURCE3_SOURCE5 65456 0.0010 bond_coeff @bond:ca-i harmonic 234.9 2.1288 # SOURCE1_SOURCE5 61 0.0076 bond_coeff @bond:ca-n1 harmonic 494.6 1.3350 # SOURCE3_SOURCE5 6 0.0078 bond_coeff @bond:ca-n2 harmonic 551.6 1.3030 # SOURCE4 7 0.0058 bond_coeff @bond:ca-n harmonic 384.2 1.4121 # SOURCE3_SOURCE5 1254 0.0090 bond_coeff @bond:ca-n4 harmonic 307.0 1.4842 # SOURCE1_SOURCE5 28 0.0065 bond_coeff @bond:ca-na harmonic 420.5 1.3840 # SOURCE1_SOURCE5 2751 0.0095 bond_coeff @bond:ca-nb harmonic 488.0 1.3390 # SOURCE3_SOURCE5 6806 0.0055 bond_coeff @bond:ca-nc harmonic 467.7 1.3517 # SOURCE1_SOURCE5 2672 0.0030 bond_coeff @bond:ca-nd harmonic 467.7 1.3517 # SOURCE1_SOURCE5 2672 0.0030 bond_coeff @bond:ca-ne harmonic 389.3 1.4079 # SOURCE1_SOURCE5 276 0.0093 bond_coeff @bond:ca-nf harmonic 389.3 1.4079 # SOURCE1_SOURCE5 276 0.0093 bond_coeff @bond:ca-nh harmonic 417.9 1.3859 # SOURCE1_SOURCE5 2785 0.0134 bond_coeff @bond:ca-no harmonic 321.7 1.4689 # SOURCE1_SOURCE5 454 0.0049 bond_coeff @bond:ca-o harmonic 598.1 1.2358 # SOURCE4_SOURCE5 17 0.0088 bond_coeff @bond:ca-oh harmonic 384.0 1.3637 # SOURCE1_SOURCE5 3637 0.0062 bond_coeff @bond:ca-os harmonic 376.6 1.3696 # SOURCE1_SOURCE5 6900 0.0064 bond_coeff @bond:ca-p2 harmonic 243.0 1.8400 # SOUECE3 1 bond_coeff @bond:ca-p3 harmonic 251.7 1.8257 # SOURCE1_SOURCE5 156 0.0180 bond_coeff @bond:ca-p4 harmonic 264.3 1.8060 # SOUECE3 1 bond_coeff @bond:ca-p5 harmonic 271.5 1.7952 # SOURCE1_SOURCE5 577 0.0028 bond_coeff @bond:ca-pe harmonic 249.6 1.8290 # SOURCE3 10 0.0042 bond_coeff @bond:ca-pf harmonic 249.6 1.8290 # SOURCE3 10 0.0042 bond_coeff @bond:ca-px harmonic 252.1 1.8250 # SOURCE3 5 0.0168 bond_coeff @bond:ca-py harmonic 257.7 1.8162 # SOURCE4_SOURCE5 34 0.0098 bond_coeff @bond:ca-s harmonic 277.9 1.7390 # SOURCE3 2 bond_coeff @bond:ca-s4 harmonic 245.2 1.7880 # SOURCE1 51 0.0048 bond_coeff @bond:ca-s6 harmonic 258.7 1.7669 # SOURCE1_SOURCE5 258 0.0041 bond_coeff @bond:ca-sh harmonic 249.6 1.7809 # SOURCE4_SOURCE5 40 0.0053 bond_coeff @bond:ca-ss harmonic 249.8 1.7806 # SOURCE1_SOURCE5 1016 0.0068 bond_coeff @bond:ca-sx harmonic 223.6 1.8251 # SOURCE4_SOURCE5 90 0.0050 bond_coeff @bond:ca-sy harmonic 243.4 1.7909 # SOURCE3_SOURCE5 703 0.0076 bond_coeff @bond:c-c1 harmonic 379.8 1.4600 # SOUECE3 1 bond_coeff @bond:c-c2 harmonic 449.9 1.4060 # SOURCE3 2 0.0370 bond_coeff @bond:c-c harmonic 291.7 1.5482 # SOURCE1_SOURCE5 254 0.0090 bond_coeff @bond:c-c3 harmonic 313.0 1.5241 # SOURCE1_SOURCE5 12697 0.0077 bond_coeff @bond:c-ca harmonic 345.9 1.4906 # SOURCE1_SOURCE5 4357 0.0085 bond_coeff @bond:c-cc harmonic 371.0 1.4676 # SOURCE3_SOURCE5 1864 0.0130 bond_coeff @bond:cc-cc harmonic 419.8 1.4278 # SOURCE1_SOURCE5 4559 0.0096 bond_coeff @bond:cc-cd harmonic 500.9 1.3729 # SOURCE3_SOURCE5 8451 0.0091 bond_coeff @bond:cc-ce harmonic 386.9 1.4540 # CORR_SOURCE5 396 0.0089 bond_coeff @bond:cc-cf harmonic 513.0 1.3656 # CORR_SOURCE5 156 0.0107 bond_coeff @bond:cc-cg harmonic 422.6 1.4257 # SOURCE1_SOURCE5 109 0.0049 bond_coeff @bond:cc-ch harmonic 420.9 1.4270 # SOURCE1 560 bond_coeff @bond:cc-cl harmonic 317.5 1.7354 # CORR_SOURCE5 137 0.0076 bond_coeff @bond:cc-cx harmonic 369.6 1.4690 # 5/2017 24 0.0036 bond_coeff @bond:c-cd harmonic 371.0 1.4676 # SOURCE3_SOURCE5 1864 0.0130 bond_coeff @bond:c-ce harmonic 354.5 1.4825 # SOURCE1_SOURCE5 3022 0.0115 bond_coeff @bond:c-cf harmonic 354.5 1.4825 # SOURCE1_SOURCE5 3022 0.0115 bond_coeff @bond:cc-f harmonic 367.8 1.3407 # SOURCE4_SOURCE5 70 0.0039 bond_coeff @bond:c-cg harmonic 390.2 1.4512 # SOURCE3_SOURCE5 11 0.0089 bond_coeff @bond:c-ch harmonic 390.2 1.4512 # SOURCE3_SOURCE5 11 0.0089 bond_coeff @bond:cc-h4 harmonic 352.0 1.0817 # SOURCE3_SOURCE5 4457 0.0016 bond_coeff @bond:cc-h5 harmonic 351.7 1.0819 # SOURCE3_SOURCE5 879 0.0012 bond_coeff @bond:cc-ha harmonic 349.1 1.0837 # SOURCE3_SOURCE5 4706 0.0018 bond_coeff @bond:c-cl harmonic 267.4 1.8029 # SOURCE3_SOURCE5 16 0.0187 bond_coeff @bond:cc-n2 harmonic 576.1 1.2905 # CORR_SOURCE5 156 0.0074 bond_coeff @bond:cc-n harmonic 425.1 1.3807 # SOURCE3_SOURCE5 1142 0.0085 bond_coeff @bond:cc-n4 harmonic 299.0 1.4930 # SOURCE4 7 0.0148 bond_coeff @bond:cc-na harmonic 425.8 1.3802 # SOURCE3_SOURCE5 6739 0.0088 bond_coeff @bond:cc-nc harmonic 441.1 1.3694 # SOURCE1_SOURCE5 2269 0.0086 bond_coeff @bond:cc-nd harmonic 525.4 1.3172 # SOURCE3_SOURCE5 4612 0.0083 bond_coeff @bond:cc-ne harmonic 428.0 1.3786 # SOURCE4_SOURCE5 82 0.0119 bond_coeff @bond:cc-nf harmonic 560.3 1.2985 # CORR_SOURCE5 41 0.0113 bond_coeff @bond:cc-nh harmonic 435.2 1.3735 # SOURCE3_SOURCE5 976 0.0106 bond_coeff @bond:cc-no harmonic 364.2 1.4289 # SOURCE4_SOURCE5 386 0.0074 bond_coeff @bond:cc-oh harmonic 405.9 1.3470 # CORR_SOURCE5 248 0.0073 bond_coeff @bond:cc-os harmonic 386.1 1.3620 # SOURCE3_SOURCE5 1859 0.0083 bond_coeff @bond:cc-pd harmonic 318.2 1.7330 # SOURCE3 84 0.0161 bond_coeff @bond:cc-sh harmonic 257.1 1.7693 # SOURCE4_SOURCE5 22 0.0030 bond_coeff @bond:cc-ss harmonic 265.8 1.7562 # SOURCE3_SOURCE5 2011 0.0134 bond_coeff @bond:cc-sx harmonic 231.7 1.8107 # SOURCE4_SOURCE5 44 0.0033 bond_coeff @bond:cc-sy harmonic 247.7 1.7839 # CORR_SOURCE5 73 0.0082 bond_coeff @bond:c-cu harmonic 441.4 1.4120 # SOURCE2 1 bond_coeff @bond:c-cx harmonic 333.4 1.5030 # 5/2017 246 0.0109 bond_coeff @bond:c-cy harmonic 288.6 1.5520 # 5/2017 374 0.0059 bond_coeff @bond:cd-cd harmonic 419.8 1.4278 # SOURCE1_SOURCE5 4559 0.0096 bond_coeff @bond:cd-ce harmonic 513.0 1.3656 # CORR_SOURCE5 156 0.0107 bond_coeff @bond:cd-cf harmonic 386.9 1.4540 # CORR_SOURCE5 396 0.0089 bond_coeff @bond:cd-cg harmonic 420.9 1.4270 # SOURCE1 560 bond_coeff @bond:cd-ch harmonic 422.6 1.4257 # SOURCE1_SOURCE5 109 0.0049 bond_coeff @bond:cd-cl harmonic 317.5 1.7354 # CORR_SOURCE5 137 0.0076 bond_coeff @bond:cd-cx harmonic 357.4 1.4800 # 5/2017 13 0.0034 bond_coeff @bond:cd-cy harmonic 331.4 1.5050 # 5/2017 11 0.0006 bond_coeff @bond:cd-h4 harmonic 352.0 1.0817 # SOURCE3_SOURCE5 4457 0.0016 bond_coeff @bond:cd-h5 harmonic 351.8 1.0818 # SOURCE3_SOURCE5 578 0.0013 bond_coeff @bond:cd-ha harmonic 349.1 1.0837 # SOURCE3_SOURCE5 4706 0.0018 bond_coeff @bond:cd-n2 harmonic 576.1 1.2905 # CORR_SOURCE5 156 0.0074 bond_coeff @bond:cd-n harmonic 425.1 1.3807 # SOURCE3_SOURCE5 1142 0.0085 bond_coeff @bond:cd-na harmonic 425.8 1.3802 # SOURCE3_SOURCE5 6739 0.0088 bond_coeff @bond:cd-nc harmonic 525.4 1.3172 # SOURCE3_SOURCE5 4612 0.0083 bond_coeff @bond:cd-nd harmonic 441.1 1.3694 # SOURCE1_SOURCE5 2269 0.0086 bond_coeff @bond:cd-ne harmonic 560.3 1.2985 # CORR_SOURCE5 41 0.0113 bond_coeff @bond:cd-nh harmonic 435.2 1.3735 # SOURCE3_SOURCE5 976 0.0106 bond_coeff @bond:cd-oh harmonic 405.9 1.3470 # CORR_SOURCE5 248 0.0073 bond_coeff @bond:cd-os harmonic 386.1 1.3620 # SOURCE3_SOURCE5 1859 0.0083 bond_coeff @bond:cd-pc harmonic 318.2 1.7330 # SOURCE3 84 bond_coeff @bond:cd-ss harmonic 265.8 1.7562 # SOURCE3_SOURCE5 2011 0.0134 bond_coeff @bond:cd-sy harmonic 247.7 1.7839 # CORR_SOURCE5 73 0.0082 bond_coeff @bond:ce-ce harmonic 382.8 1.4574 # SOURCE1_SOURCE5 1000 0.0092 bond_coeff @bond:ce-cf harmonic 538.6 1.3509 # SOURCE1_SOURCE5 1908 0.0059 bond_coeff @bond:ce-cg harmonic 420.9 1.4270 # SOURCE1_SOURCE5 238 0.0053 bond_coeff @bond:ce-ch harmonic 415.6 1.4310 # SOURCE1 22 bond_coeff @bond:ce-cl harmonic 294.9 1.7641 # SOURCE4_SOURCE5 90 0.0111 bond_coeff @bond:ce-cx harmonic 333.4 1.5030 # 5/2017 26 0.0077 bond_coeff @bond:ce-cy harmonic 319.8 1.5170 # 5/2017 36 0.0052 bond_coeff @bond:ce-h4 harmonic 337.8 1.0916 # CORR_SOURCE5 315 0.0033 bond_coeff @bond:ce-ha harmonic 342.5 1.0883 # SOURCE3_SOURCE5 2751 0.0014 bond_coeff @bond:ce-n1 harmonic 536.5 1.3111 # CORR_SOURCE5 16 0.0049 bond_coeff @bond:ce-n2 harmonic 582.4 1.2874 # SOURCE1_SOURCE5 896 0.0038 bond_coeff @bond:ce-n harmonic 369.7 1.4242 # CORR_SOURCE5 209 0.0059 bond_coeff @bond:ce-na harmonic 373.6 1.4209 # SOURCE4_SOURCE5 11 0.0050 bond_coeff @bond:ce-ne harmonic 406.9 1.3942 # SOURCE3_SOURCE5 69 0.0151 bond_coeff @bond:ce-nf harmonic 564.4 1.2964 # CORR_SOURCE5 101 0.0097 bond_coeff @bond:ce-nh harmonic 412.3 1.3901 # CORR_SOURCE5 300 0.0133 bond_coeff @bond:ce-oh harmonic 401.6 1.3502 # CORR_SOURCE5 58 0.0102 bond_coeff @bond:ce-os harmonic 374.9 1.3710 # CORR_SOURCE5 96 0.0128 bond_coeff @bond:ce-p2 harmonic 259.1 1.8140 # SOUECE3 1 bond_coeff @bond:ce-pe harmonic 256.5 1.8180 # SOURCE3 8 0.0108 bond_coeff @bond:ce-px harmonic 254.6 1.8210 # SOURCE3 6 0.0046 bond_coeff @bond:ce-py harmonic 264.5 1.8056 # SOURCE3_SOURCE5 22 0.0142 bond_coeff @bond:ce-s harmonic 324.5 1.6800 # SOUECE3 1 bond_coeff @bond:ce-ss harmonic 249.3 1.7814 # SOURCE4_SOURCE5 56 0.0098 bond_coeff @bond:ce-sx harmonic 227.2 1.8185 # SOURCE3_SOURCE5 30 0.0101 bond_coeff @bond:ce-sy harmonic 245.1 1.7881 # SOURCE3_SOURCE5 41 0.0169 bond_coeff @bond:c-f harmonic 387.9 1.3250 # SOURCE2 6 0.0147 bond_coeff @bond:cf-cf harmonic 382.8 1.4574 # SOURCE1_SOURCE5 1000 0.0092 bond_coeff @bond:cf-cg harmonic 415.6 1.4310 # SOURCE1 22 bond_coeff @bond:cf-ch harmonic 420.9 1.4270 # SOURCE1_SOURCE5 238 0.0053 bond_coeff @bond:cf-h4 harmonic 337.8 1.0916 # CORR_SOURCE5 315 0.0033 bond_coeff @bond:cf-ha harmonic 342.5 1.0883 # SOURCE3_SOURCE5 2751 0.0014 bond_coeff @bond:cf-n1 harmonic 536.5 1.3111 # CORR_SOURCE5 16 0.0049 bond_coeff @bond:cf-n2 harmonic 582.4 1.2874 # SOURCE1_SOURCE5 896 0.0038 bond_coeff @bond:cf-n harmonic 369.7 1.4242 # CORR_SOURCE5 209 0.0059 bond_coeff @bond:cf-ne harmonic 564.4 1.2964 # CORR_SOURCE5 101 0.0097 bond_coeff @bond:cf-nf harmonic 406.9 1.3942 # SOURCE3_SOURCE5 62 0.0156 bond_coeff @bond:cf-nh harmonic 412.3 1.3901 # CORR_SOURCE5 300 0.0133 bond_coeff @bond:cf-oh harmonic 401.6 1.3502 # CORR_SOURCE5 58 0.0102 bond_coeff @bond:cf-os harmonic 374.9 1.3710 # CORR_SOURCE5 96 0.0128 bond_coeff @bond:cf-p2 harmonic 259.1 1.8140 # SOUECE3 1 bond_coeff @bond:cf-pf harmonic 256.5 1.8180 # SOURCE3 8 bond_coeff @bond:cf-px harmonic 254.6 1.8210 # SOURCE3 6 bond_coeff @bond:cf-py harmonic 264.5 1.8056 # SOURCE3_SOURCE5 17 0.0171 bond_coeff @bond:cf-s harmonic 324.5 1.6800 # SOUECE3 1 bond_coeff @bond:cf-sx harmonic 227.2 1.8185 # SOURCE3_SOURCE5 25 0.0105 bond_coeff @bond:cf-sy harmonic 245.1 1.7881 # SOURCE3_SOURCE5 36 0.0177 bond_coeff @bond:cg-cg harmonic 506.8 1.3693 # SOURCE1_SOURCE5 62 0.0025 bond_coeff @bond:cg-ch harmonic 898.8 1.2056 # SOURCE1_SOURCE5 156 0.0023 bond_coeff @bond:cg-n1 harmonic 943.1 1.1566 # SOURCE1_SOURCE5 879 0.0015 bond_coeff @bond:cg-ne harmonic 509.7 1.3261 # SOURCE4_SOURCE5 68 0.0013 bond_coeff @bond:cg-pe harmonic 429.8 1.6210 # SOURCE3 11 0.2008 bond_coeff @bond:c-h4 harmonic 310.7 1.1121 # SOURCE4_SOURCE5 506 0.0025 bond_coeff @bond:c-h5 harmonic 319.7 1.1051 # SOURCE4_SOURCE5 163 0.0038 bond_coeff @bond:c-ha harmonic 325.1 1.1010 # SOURCE3 53 0.0102 bond_coeff @bond:ch-ch harmonic 506.8 1.3693 # SOURCE1_SOURCE5 62 0.0025 bond_coeff @bond:ch-n1 harmonic 943.1 1.1566 # SOURCE1_SOURCE5 879 0.0015 bond_coeff @bond:ch-nf harmonic 509.7 1.3261 # SOURCE4_SOURCE5 51 0.0014 bond_coeff @bond:ch-pf harmonic 429.8 1.6210 # SOURCE3 11 bond_coeff @bond:c-i harmonic 198.9 2.2090 # SOURCE3 4 0.0365 bond_coeff @bond:cl-cl harmonic 143.3 2.2670 # SOURCE1 2 0.0395 bond_coeff @bond:cl-cx harmonic 277.6 1.7880 # 5/2017 42 0.0071 bond_coeff @bond:cl-cy harmonic 273.4 1.7940 # 5/2017 26 0.0106 bond_coeff @bond:cl-f harmonic 0.1 1.6480 # SOURCE2 2 0.0500 bond_coeff @bond:cl-i harmonic 0.0 2.5500 # SOURCE1 6 0.0893 bond_coeff @bond:cl-n1 harmonic 431.6 1.6300 # SOUECE3 1 bond_coeff @bond:cl-n2 harmonic 263.4 1.8190 # SOURCE3 6 0.1020 bond_coeff @bond:cl-n3 harmonic 292.5 1.7772 # SOURCE4_SOURCE5 16 0.0044 bond_coeff @bond:cl-n harmonic 342.3 1.7161 # SOURCE4_SOURCE5 17 0.0049 bond_coeff @bond:cl-n4 harmonic 311.1 1.7530 # SOURCE3 4 0.0098 bond_coeff @bond:cl-na harmonic 253.2 1.8350 # SOURCE3 7 0.2083 bond_coeff @bond:cl-nh harmonic 303.2 1.7630 # SOURCE3 1 bond_coeff @bond:cl-no harmonic 250.1 1.8400 # SOURCE2 1 bond_coeff @bond:cl-o harmonic 557.6 1.4830 # SOURCE3 4 bond_coeff @bond:cl-oh harmonic 309.7 1.6900 # SOURCE2 1 bond_coeff @bond:cl-os harmonic 278.8 1.7300 # SOURCE3 4 bond_coeff @bond:cl-p2 harmonic 217.5 2.0700 # SOURCE3 6 0.0108 bond_coeff @bond:cl-p3 harmonic 249.4 2.0080 # SOURCE1 111 bond_coeff @bond:cl-p4 harmonic 249.4 2.0080 # SOURCE1 111 bond_coeff @bond:cl-p5 harmonic 249.4 2.0080 # SOURCE1 111 bond_coeff @bond:cl-pb harmonic 255.6 1.9970 # SOURCE1 46 bond_coeff @bond:cl-s harmonic 208.7 2.0720 # SOURCE1 6 bond_coeff @bond:cl-s2 harmonic 172.7 2.1610 # SOURCE2 1 bond_coeff @bond:cl-s4 harmonic 208.7 2.0720 # SOURCE1 6 bond_coeff @bond:cl-s6 harmonic 208.7 2.0720 # SOURCE1 6 bond_coeff @bond:cl-sh harmonic 208.7 2.0720 # SOURCE1 6 bond_coeff @bond:cl-ss harmonic 208.7 2.0720 # SOURCE1 6 bond_coeff @bond:cl-sx harmonic 208.7 2.0720 # SOURCE1 6 bond_coeff @bond:cl-sy harmonic 208.7 2.0720 # SOURCE1 6 bond_coeff @bond:c-n2 harmonic 374.6 1.4200 # SOUECE3 1 bond_coeff @bond:c-n4 harmonic 255.5 1.5460 # SOURCE3 4 0.0388 bond_coeff @bond:c-n harmonic 427.6 1.3789 # SOURCE1_SOURCE5 9463 0.0137 bond_coeff @bond:c-nc harmonic 416.9 1.3867 # CORR_SOURCE5 179 0.0121 bond_coeff @bond:c-nd harmonic 416.9 1.3867 # CORR_SOURCE5 179 0.0121 bond_coeff @bond:c-ne harmonic 411.2 1.3909 # CORR_SOURCE5 87 0.0140 bond_coeff @bond:c-nf harmonic 411.2 1.3909 # CORR_SOURCE5 87 0.0140 bond_coeff @bond:c-no harmonic 260.1 1.5400 # SOUECE3 1 bond_coeff @bond:c-o harmonic 637.7 1.2183 # SOURCE1_SOURCE5 27083 0.0110 bond_coeff @bond:c-oh harmonic 400.1 1.3513 # SOURCE1_SOURCE5 3610 0.0055 bond_coeff @bond:c-os harmonic 390.8 1.3584 # SOURCE1_SOURCE5 5555 0.0163 bond_coeff @bond:c-p2 harmonic 210.3 1.9000 # SOUECE3 1 bond_coeff @bond:c-p3 harmonic 219.0 1.8830 # SOURCE3 6 0.0129 bond_coeff @bond:c-p4 harmonic 220.6 1.8800 # SOUECE3 1 bond_coeff @bond:c-p5 harmonic 219.6 1.8818 # SOURCE4_SOURCE5 25 0.0081 bond_coeff @bond:cp-cp harmonic 351.4 1.4854 # SOURCE1_SOURCE5 728 0.0059 bond_coeff @bond:cp-cq harmonic 386.6 1.4542 # SOURCE4_SOURCE5 34 0.0159 bond_coeff @bond:c-pe harmonic 204.9 1.9110 # SOURCE3 3 0.0025 bond_coeff @bond:c-pf harmonic 204.9 1.9110 # SOURCE3 3 bond_coeff @bond:cp-na harmonic 420.5 1.3840 # SOURCE4 7 0.0181 bond_coeff @bond:cp-nb harmonic 488.5 1.3387 # SOURCE4_SOURCE5 190 0.0068 bond_coeff @bond:c-px harmonic 208.3 1.9040 # SOURCE3 1 bond_coeff @bond:c-py harmonic 227.6 1.8670 # SOURCE3_SOURCE5 17 0.0103 bond_coeff @bond:cq-cq harmonic 351.4 1.4854 # SOURCE1_SOURCE5 728 0.0059 bond_coeff @bond:c-s harmonic 331.3 1.6723 # SOURCE1_SOURCE5 875 0.0114 bond_coeff @bond:c-s4 harmonic 200.4 1.8700 # SOUECE3 1 bond_coeff @bond:c-s6 harmonic 200.4 1.8700 # SOUECE3 1 bond_coeff @bond:c-sh harmonic 239.7 1.7971 # SOURCE3_SOURCE5 39 0.0097 bond_coeff @bond:c-ss harmonic 237.9 1.8000 # SOURCE1_SOURCE5 249 0.0157 bond_coeff @bond:c-sx harmonic 193.3 1.8850 # SOURCE3 5 0.0088 bond_coeff @bond:c-sy harmonic 202.8 1.8650 # SOURCE3 5 0.0085 bond_coeff @bond:cu-cu harmonic 640.6 1.3000 # 5/2017 2 0.0001 bond_coeff @bond:cu-cx harmonic 368.5 1.4700 # 5/2017 31 0.0066 bond_coeff @bond:cu-ha harmonic 356.0 1.0790 # 5/2017 1 bond_coeff @bond:cv-cv harmonic 557.0 1.3410 # 5/2017 3 0.0026 bond_coeff @bond:cv-cy harmonic 316.0 1.5210 # 5/2017 19 0.0057 bond_coeff @bond:cv-ha harmonic 342.9 1.0880 # 5/2017 3 0.0001 bond_coeff @bond:cv-cx harmonic 331.4 1.5050 # 5/2017 2 0.0002 bond_coeff @bond:cx-cx harmonic 328.5 1.5080 # 5/2017 1577 0.0100 bond_coeff @bond:cx-cy harmonic 309.6 1.5280 # 5/2017 3 0.0083 bond_coeff @bond:cx-f harmonic 343.8 1.3610 # 5/2017 7 0.0043 bond_coeff @bond:cx-h1 harmonic 341.5 1.0890 # 5/2017 1132 0.0013 bond_coeff @bond:cx-h2 harmonic 344.3 1.0870 # 5/2017 5 0.0014 bond_coeff @bond:cx-hc harmonic 344.3 1.0870 # 5/2017 1658 0.0009 bond_coeff @bond:cx-hx harmonic 347.2 1.0850 # 5/2017 14 0.0002 bond_coeff @bond:cx-n2 harmonic 338.9 1.4520 # 5/2017 3 0.0065 bond_coeff @bond:cx-n3 harmonic 348.5 1.4430 # 5/2017 23 0.0030 bond_coeff @bond:cx-n harmonic 358.5 1.4340 # 5/2017 15 0.0035 bond_coeff @bond:cx-na harmonic 329.6 1.4610 # 5/2017 38 0.0029 bond_coeff @bond:cx-nh harmonic 358.5 1.4340 # 5/2017 16 0.0017 bond_coeff @bond:cx-oh harmonic 344.3 1.3970 # 5/2017 3 0.0035 bond_coeff @bond:cx-os harmonic 335.6 1.4050 # 5/2017 13 0.0116 bond_coeff @bond:cx-p3 harmonic 205.4 1.9100 # 5/2017 1 bond_coeff @bond:cx-s4 harmonic 194.7 1.8820 # 5/2017 2 0.0203 bond_coeff @bond:cx-s6 harmonic 210.8 1.8490 # 5/2017 2 0.0016 bond_coeff @bond:cx-ss harmonic 217.6 1.8360 # 5/2017 5 0.0011 bond_coeff @bond:cy-cy harmonic 283.6 1.5580 # 5/2017 923 0.0062 bond_coeff @bond:cy-f harmonic 348.4 1.3570 # 5/2017 28 0.0109 bond_coeff @bond:cy-h1 harmonic 333.1 1.0950 # 5/2017 460 0.0018 bond_coeff @bond:cy-h2 harmonic 335.9 1.0930 # 5/2017 130 0.0016 bond_coeff @bond:cy-hc harmonic 333.1 1.0950 # 5/2017 777 0.0011 bond_coeff @bond:cy-n harmonic 359.6 1.4330 # 5/2017 107 0.0073 bond_coeff @bond:cy-n3 harmonic 333.7 1.4570 # 5/2017 20 0.0060 bond_coeff @bond:cy-oh harmonic 328.1 1.4120 # 5/2017 13 0.0082 bond_coeff @bond:cy-os harmonic 317.9 1.4220 # 5/2017 28 0.0080 bond_coeff @bond:cy-s6 harmonic 209.8 1.8510 # 5/2017 30 0.0135 bond_coeff @bond:cy-ss harmonic 210.3 1.8500 # 5/2017 100 0.0087 bond_coeff @bond:cz-nh harmonic 488.0 1.3390 # SOURCE4_SOURCE5 85 0.0046 bond_coeff @bond:f-n1 harmonic 375.7 1.4100 # SOUECE3 1 bond_coeff @bond:f-n2 harmonic 337.5 1.4440 # SOURCE3 5 0.0377 bond_coeff @bond:f-n3 harmonic 380.6 1.4060 # SOURCE1 9 bond_coeff @bond:f-n harmonic 391.7 1.3970 # SOURCE3 3 0.0112 bond_coeff @bond:f-n4 harmonic 526.8 1.3080 # SOURCE3 2 bond_coeff @bond:f-na harmonic 374.5 1.4110 # SOURCE3 7 0.0611 bond_coeff @bond:f-nh harmonic 357.1 1.4260 # SOURCE3 3 0.0085 bond_coeff @bond:f-no harmonic 314.4 1.4670 # SOURCE2 1 bond_coeff @bond:f-o harmonic 442.2 1.3300 # SOUECE3 1 bond_coeff @bond:f-oh harmonic 305.4 1.4440 # SOURCE3 1 bond_coeff @bond:f-os harmonic 326.2 1.4230 # SOURCE3 2 bond_coeff @bond:f-p2 harmonic 287.3 1.5360 # SOURCE3 7 0.2054 bond_coeff @bond:f-p3 harmonic 254.5 1.5780 # SOURCE2 8 0.0103 bond_coeff @bond:f-p4 harmonic 246.0 1.5900 # SOUECE3 1 bond_coeff @bond:f-p5 harmonic 248.6 1.5862 # SOURCE1_SOURCE5 18 0.0161 bond_coeff @bond:f-s2 harmonic 244.4 1.6430 # SOURCE2 1 bond_coeff @bond:f-s harmonic 233.3 1.6600 # SOUECE3 1 bond_coeff @bond:f-s4 harmonic 282.4 1.5910 # SOURCE2 4 0.0065 bond_coeff @bond:f-s6 harmonic 266.2 1.6120 # SOURCE2_SOURCE5 15 0.0133 bond_coeff @bond:f-sh harmonic 240.4 1.6490 # SOURCE3 1 bond_coeff @bond:f-ss harmonic 250.5 1.6340 # SOURCE3 3 0.0156 bond_coeff @bond:hn-n1 harmonic 455.1 0.9860 # SOURCE2 1 bond_coeff @bond:hn-n2 harmonic 385.6 1.0230 # SOURCE3_SOURCE5 732 0.0030 bond_coeff @bond:hn-n3 harmonic 392.4 1.0190 # SOURCE3_SOURCE5 5944 0.0012 bond_coeff @bond:hn-n harmonic 403.2 1.0129 # SOURCE3_SOURCE5 7593 0.0034 bond_coeff @bond:hn-n4 harmonic 373.2 1.0304 # SOURCE3_SOURCE5 756 0.0122 bond_coeff @bond:hn-na harmonic 408.4 1.0100 # SOURCE3_SOURCE5 1755 0.0019 bond_coeff @bond:hn-nh harmonic 404.6 1.0121 # SOURCE3_SOURCE5 7230 0.0022 bond_coeff @bond:hn-no harmonic 385.6 1.0230 # SOURCE3 1 bond_coeff @bond:ho-o harmonic 357.9 0.9810 # SOURCE3 1 bond_coeff @bond:ho-oh harmonic 371.4 0.9730 # SOURCE3_SOURCE5 21237 0.0034 bond_coeff @bond:hp-p2 harmonic 385.1 1.3360 # SOURCE3 87 0.1706 bond_coeff @bond:hp-p3 harmonic 300.2 1.4120 # SOURCE3_SOURCE5 123 0.0510 bond_coeff @bond:hp-p4 harmonic 368.7 1.3490 # SOURCE3 17 0.1577 bond_coeff @bond:hp-p5 harmonic 294.7 1.4178 # SOURCE3_SOURCE5 31 0.0077 bond_coeff @bond:hs-s harmonic 286.4 1.3530 # SOURCE3 1 bond_coeff @bond:hs-s4 harmonic 266.4 1.3750 # SOURCE3 5 0.0004 bond_coeff @bond:hs-s6 harmonic 280.8 1.3590 # SOURCE3 5 0.0015 bond_coeff @bond:hs-sh harmonic 291.9 1.3473 # SOURCE3_SOURCE5 477 0.0118 bond_coeff @bond:i-i harmonic 109.2 2.9170 # SOURCE1 1 bond_coeff @bond:i-n1 harmonic 302.1 2.0600 # SOUECE3 1 bond_coeff @bond:i-n2 harmonic 182.6 2.3040 # SOURCE3 6 0.1186 bond_coeff @bond:i-n harmonic 278.3 2.0980 # SOURCE3 5 0.0156 bond_coeff @bond:i-n3 harmonic 231.8 2.1850 # SOURCE3 3 0.0437 bond_coeff @bond:i-n4 harmonic 246.6 2.1550 # SOURCE3 3 0.0168 bond_coeff @bond:i-na harmonic 260.5 2.1290 # SOURCE3 8 0.1276 bond_coeff @bond:i-nh harmonic 249.2 2.1500 # SOURCE3 1 bond_coeff @bond:i-no harmonic 211.0 2.2310 # SOURCE3 1 bond_coeff @bond:i-o harmonic 323.8 1.9800 # SOUECE3 1 bond_coeff @bond:i-oh harmonic 247.9 2.1010 # SOURCE3 2 bond_coeff @bond:i-os harmonic 233.6 2.1290 # SOURCE3 3 0.0146 bond_coeff @bond:i-p2 harmonic 108.2 2.6430 # SOURCE3 6 0.0297 bond_coeff @bond:i-p3 harmonic 123.6 2.5660 # SOURCE3 3 0.0016 bond_coeff @bond:i-p4 harmonic 183.0 2.3520 # SOURCE3 4 0.2600 bond_coeff @bond:i-p5 harmonic 117.3 2.5960 # SOURCE3 3 0.0143 bond_coeff @bond:i-s harmonic 175.1 2.4300 # SOUECE3 1 bond_coeff @bond:i-s4 harmonic 82.8 2.8700 # SOUECE3 1 bond_coeff @bond:i-s6 harmonic 82.8 2.8700 # SOURCE3 1 bond_coeff @bond:i-sh harmonic 138.5 2.5600 # SOUECE3 1 bond_coeff @bond:i-ss harmonic 135.9 2.5710 # SOURCE3 3 0.0065 bond_coeff @bond:n1-n1 harmonic 1171.6 1.1345 # SOURCE1_SOURCE5 78 0.0044 bond_coeff @bond:n1-n2 harmonic 813.2 1.2304 # SOURCE1_SOURCE5 36 0.0029 bond_coeff @bond:n1-n3 harmonic 535.7 1.3500 # SOUECE3 1 bond_coeff @bond:n1-n4 harmonic 518.2 1.3600 # SOUECE3 1 bond_coeff @bond:n1-na harmonic 535.7 1.3500 # SOUECE3 1 bond_coeff @bond:n1-nc harmonic 857.4 1.2160 # SOURCE1 38 bond_coeff @bond:n1-nd harmonic 857.4 1.2160 # SOURCE1 38 bond_coeff @bond:n1-ne harmonic 751.9 1.2520 # SOURCE2 1 bond_coeff @bond:n1-nf harmonic 751.9 1.2520 # SOURCE2 1 bond_coeff @bond:n1-nh harmonic 553.9 1.3400 # SOUECE3 1 bond_coeff @bond:n1-no harmonic 454.8 1.4000 # SOUECE3 1 bond_coeff @bond:n1-o harmonic 617.5 1.2770 # SOURCE3 5 0.0438 bond_coeff @bond:n1-oh harmonic 569.8 1.3000 # SOUECE3 1 bond_coeff @bond:n1-os harmonic 550.5 1.3100 # SOUECE3 1 bond_coeff @bond:n1-p2 harmonic 358.8 1.6780 # SOURCE3 2 0.0282 bond_coeff @bond:n1-p3 harmonic 376.7 1.6600 # SOUECE3 1 bond_coeff @bond:n1-p4 harmonic 356.9 1.6800 # SOURCE3 0 bond_coeff @bond:n1-p5 harmonic 482.7 1.5710 # SOURCE1 132 bond_coeff @bond:n1-s2 harmonic 604.3 1.4490 # SOURCE2 2 0.0010 bond_coeff @bond:n1-s harmonic 328.7 1.6590 # SOURCE3 6 0.0789 bond_coeff @bond:n1-s4 harmonic 336.8 1.6500 # SOUECE3 1 bond_coeff @bond:n1-s6 harmonic 670.3 1.4160 # SOURCE2 2 bond_coeff @bond:n1-sh harmonic 376.1 1.6100 # SOUECE3 1 bond_coeff @bond:n1-ss harmonic 376.1 1.6100 # SOUECE3 1 bond_coeff @bond:n2-n2 harmonic 713.2 1.2668 # SOURCE3_SOURCE5 40 0.0268 bond_coeff @bond:n2-n3 harmonic 574.8 1.3290 # SOURCE2 1 bond_coeff @bond:n2-n4 harmonic 200.8 1.6790 # SOURCE3 7 0.3138 bond_coeff @bond:n2-na harmonic 505.3 1.3676 # SOURCE4_SOURCE5 49 0.0087 bond_coeff @bond:n2-nc harmonic 743.9 1.2550 # SOURCE1 13 bond_coeff @bond:n2-nd harmonic 743.9 1.2550 # SOURCE1 13 bond_coeff @bond:n2-ne harmonic 701.7 1.2714 # SOURCE3_SOURCE5 57 0.0194 bond_coeff @bond:n2-nf harmonic 701.7 1.2714 # SOURCE3_SOURCE5 27 0.0074 bond_coeff @bond:n2-nh harmonic 531.4 1.3524 # SOURCE3_SOURCE5 210 0.0159 bond_coeff @bond:n2-no harmonic 407.5 1.4346 # SOURCE3_SOURCE5 15 0.0628 bond_coeff @bond:n2-o harmonic 766.3 1.2172 # SOURCE3_SOURCE5 112 0.0102 bond_coeff @bond:n2-oh harmonic 420.0 1.3912 # SOURCE1_SOURCE5 149 0.0171 bond_coeff @bond:n2-os harmonic 406.3 1.4015 # SOURCE3_SOURCE5 108 0.0101 bond_coeff @bond:n2-p2 harmonic 438.3 1.6050 # SOURCE3 35 0.0737 bond_coeff @bond:n2-p3 harmonic 286.5 1.7640 # SOURCE3 7 0.0374 bond_coeff @bond:n2-p4 harmonic 317.7 1.7240 # SOUECE3 1 bond_coeff @bond:n2-p5 harmonic 445.8 1.5990 # SOURCE1 7 bond_coeff @bond:n2-pe harmonic 527.9 1.5400 # SOURCE3 20 0.1392 bond_coeff @bond:n2-pf harmonic 527.9 1.5400 # SOURCE3 20 bond_coeff @bond:n2-s2 harmonic 454.0 1.5441 # SOURCE2_SOURCE5 11 0.0086 bond_coeff @bond:n2-s4 harmonic 376.1 1.6100 # SOUECE3 1 bond_coeff @bond:n2-s harmonic 458.1 1.5410 # SOURCE1 37 bond_coeff @bond:n2-s6 harmonic 441.3 1.5538 # SOURCE4_SOURCE5 16 0.0041 bond_coeff @bond:n2-sh harmonic 266.6 1.7380 # SOURCE3 5 0.0511 bond_coeff @bond:n2-ss harmonic 331.4 1.6560 # SOURCE1 36 bond_coeff @bond:n3-n3 harmonic 398.8 1.4415 # SOURCE1_SOURCE5 48 0.0063 bond_coeff @bond:n3-n4 harmonic 413.4 1.4300 # SOURCE1_SOURCE5 9 0.0040 bond_coeff @bond:n3-na harmonic 426.7 1.4200 # SOURCE1 68 bond_coeff @bond:n3-nh harmonic 432.7 1.4156 # SOURCE1_SOURCE5 66 0.0085 bond_coeff @bond:n3-no harmonic 458.0 1.3978 # SOURCE3_SOURCE5 19 0.0132 bond_coeff @bond:n3-o harmonic 564.0 1.3030 # SOURCE3 4 0.1217 bond_coeff @bond:n3-oh harmonic 389.3 1.4149 # SOURCE1_SOURCE5 17 0.0055 bond_coeff @bond:n3-os harmonic 359.0 1.4406 # SOURCE1_SOURCE5 84 0.0191 bond_coeff @bond:n3-p2 harmonic 366.6 1.6700 # SOUECE3 1 bond_coeff @bond:n3-p3 harmonic 312.8 1.7300 # SOURCE1 40 bond_coeff @bond:n3-p4 harmonic 341.1 1.6970 # SOURCE1 88 bond_coeff @bond:n3-p5 harmonic 367.0 1.6696 # SOURCE1_SOURCE5 680 0.0109 bond_coeff @bond:n3-py harmonic 343.9 1.6939 # SOURCE4_SOURCE5 16 0.0080 bond_coeff @bond:n3-s harmonic 232.3 1.7920 # SOURCE3 3 0.0178 bond_coeff @bond:n3-s4 harmonic 255.6 1.7544 # SOURCE3_SOURCE5 15 0.0416 bond_coeff @bond:n3-s6 harmonic 317.1 1.6723 # SOURCE1_SOURCE5 243 0.0144 bond_coeff @bond:n3-sh harmonic 265.9 1.7390 # SOURCE3 3 0.0154 bond_coeff @bond:n3-ss harmonic 276.8 1.7236 # SOURCE3_SOURCE5 25 0.0197 bond_coeff @bond:n3-sy harmonic 297.4 1.6962 # SOURCE4_SOURCE5 511 0.0083 bond_coeff @bond:n4-n4 harmonic 349.9 1.4840 # SOURCE3 4 0.0089 bond_coeff @bond:n4-na harmonic 407.0 1.4350 # SOURCE3 9 0.0390 bond_coeff @bond:n4-nh harmonic 369.7 1.4660 # SOURCE3 5 0.0108 bond_coeff @bond:n4-no harmonic 354.2 1.4800 # SOUECE3 1 bond_coeff @bond:n4-o harmonic 463.6 1.3610 # SOURCE3 3 0.0041 bond_coeff @bond:n4-oh harmonic 408.2 1.4000 # SOURCE3 3 0.0115 bond_coeff @bond:n4-os harmonic 381.8 1.4210 # SOURCE3 5 0.0249 bond_coeff @bond:n4-p2 harmonic 185.9 1.9420 # SOURCE3 10 0.0643 bond_coeff @bond:n4-p3 harmonic 215.1 1.8800 # SOURCE3 5 0.0146 bond_coeff @bond:n4-p4 harmonic 187.6 1.9380 # SOURCE3 1 bond_coeff @bond:n4-p5 harmonic 242.9 1.8300 # SOURCE3 5 0.0087 bond_coeff @bond:n4-py harmonic 204.2 1.9020 # SOURCE3 4 bond_coeff @bond:n4-s harmonic 210.3 1.8320 # SOURCE3 3 0.0004 bond_coeff @bond:n4-s4 harmonic 151.0 1.9720 # SOURCE3 3 0.0198 bond_coeff @bond:n4-s6 harmonic 172.7 1.9140 # SOURCE3 5 0.0432 bond_coeff @bond:n4-sh harmonic 221.5 1.8110 # SOURCE3 3 0.0027 bond_coeff @bond:n4-ss harmonic 221.0 1.8120 # SOURCE3 5 0.0064 bond_coeff @bond:na-na harmonic 453.3 1.4010 # SOURCE1 40 bond_coeff @bond:na-nb harmonic 540.7 1.3472 # SOURCE4_SOURCE5 26 0.0093 bond_coeff @bond:na-nc harmonic 525.4 1.3558 # SOURCE3_SOURCE5 899 0.0083 bond_coeff @bond:na-nd harmonic 528.4 1.3541 # SOURCE3_SOURCE5 362 0.0113 bond_coeff @bond:na-nh harmonic 454.8 1.4000 # SOURCE1_SOURCE5 20 0.0066 bond_coeff @bond:na-no harmonic 407.5 1.4346 # SOURCE3_SOURCE5 16 0.0192 bond_coeff @bond:na-o harmonic 706.4 1.2394 # SOURCE1_SOURCE5 93 0.0208 bond_coeff @bond:na-oh harmonic 418.2 1.3925 # SOURCE3_SOURCE5 18 0.0144 bond_coeff @bond:na-os harmonic 355.2 1.4440 # SOURCE3 45 0.0423 bond_coeff @bond:na-p2 harmonic 297.8 1.7490 # SOURCE3 11 0.0192 bond_coeff @bond:na-p3 harmonic 288.0 1.7620 # SOURCE3 8 0.0113 bond_coeff @bond:na-p4 harmonic 492.4 1.5640 # SOURCE3 5 0.2161 bond_coeff @bond:na-p5 harmonic 325.3 1.7150 # SOURCE3 11 0.0238 bond_coeff @bond:na-pc harmonic 311.1 1.7320 # SOURCE3 81 0.0207 bond_coeff @bond:na-pd harmonic 311.1 1.7320 # SOURCE3 81 bond_coeff @bond:na-py harmonic 327.8 1.7120 # SOURCE3 2 bond_coeff @bond:na-s harmonic 248.7 1.7650 # SOURCE3 8 0.0095 bond_coeff @bond:na-s4 harmonic 231.7 1.7930 # SOURCE3 10 0.0421 bond_coeff @bond:na-s6 harmonic 277.4 1.7227 # SOURCE3_SOURCE5 15 0.0153 bond_coeff @bond:na-sh harmonic 278.6 1.7210 # SOURCE3 9 0.0113 bond_coeff @bond:na-ss harmonic 270.4 1.7325 # SOURCE3_SOURCE5 50 0.0325 bond_coeff @bond:na-sy harmonic 274.3 1.7270 # SOURCE3 1 bond_coeff @bond:nb-nb harmonic 566.2 1.3335 # SOURCE1_SOURCE5 98 0.0106 bond_coeff @bond:nb-pb harmonic 461.1 1.5870 # SOURCE1 162 0.0091 bond_coeff @bond:nc-nc harmonic 510.4 1.3646 # SOURCE3_SOURCE5 271 0.0065 bond_coeff @bond:nc-nd harmonic 637.5 1.2988 # SOURCE3_SOURCE5 185 0.0074 bond_coeff @bond:nc-os harmonic 406.5 1.4013 # SOURCE1_SOURCE5 243 0.0096 bond_coeff @bond:nc-ss harmonic 359.8 1.6260 # SOURCE1_SOURCE5 114 0.0148 bond_coeff @bond:nc-sy harmonic 439.8 1.5550 # SOURCE3 2 bond_coeff @bond:nd-nd harmonic 510.4 1.3646 # SOURCE3_SOURCE5 271 0.0065 bond_coeff @bond:nd-os harmonic 406.5 1.4013 # SOURCE1_SOURCE5 243 0.0096 bond_coeff @bond:nd-ss harmonic 359.8 1.6260 # SOURCE1_SOURCE5 114 0.0148 bond_coeff @bond:nd-sy harmonic 439.8 1.5550 # SOURCE3 2 bond_coeff @bond:ne-ne harmonic 423.7 1.4222 # SOURCE3_SOURCE5 47 0.0776 bond_coeff @bond:ne-nf harmonic 722.4 1.2632 # SOURCE4_SOURCE5 78 0.0037 bond_coeff @bond:ne-o harmonic 729.1 1.2307 # SOURCE3_SOURCE5 55 0.0223 bond_coeff @bond:ne-p2 harmonic 493.9 1.5630 # SOURCE3 14 0.1325 bond_coeff @bond:ne-pe harmonic 327.8 1.7120 # SOURCE3 28 0.1076 bond_coeff @bond:ne-px harmonic 336.6 1.7020 # SOURCE3 11 0.0883 bond_coeff @bond:ne-py harmonic 438.4 1.6049 # SOURCE4_SOURCE5 94 0.0111 bond_coeff @bond:ne-s harmonic 463.5 1.5370 # SOURCE3 22 0.1708 bond_coeff @bond:ne-sx harmonic 207.3 1.8380 # SOURCE3 7 0.1060 bond_coeff @bond:ne-sy harmonic 317.1 1.6723 # SOURCE3_SOURCE5 49 0.0285 bond_coeff @bond:nf-nf harmonic 423.7 1.4222 # SOURCE3_SOURCE5 28 0.0146 bond_coeff @bond:nf-o harmonic 729.1 1.2307 # SOURCE3_SOURCE5 15 0.0138 bond_coeff @bond:nf-p2 harmonic 493.9 1.5630 # SOURCE3 14 bond_coeff @bond:nf-pf harmonic 327.8 1.7120 # SOURCE3 28 bond_coeff @bond:nf-px harmonic 336.6 1.7020 # SOURCE3 11 bond_coeff @bond:nf-py harmonic 438.4 1.6049 # SOURCE4_SOURCE5 84 0.0113 bond_coeff @bond:nf-s harmonic 463.5 1.5370 # SOURCE3 22 bond_coeff @bond:nf-sx harmonic 207.3 1.8380 # SOURCE3 7 bond_coeff @bond:nf-sy harmonic 317.1 1.6723 # SOURCE3_SOURCE5 42 0.0197 bond_coeff @bond:nh-nh harmonic 451.6 1.4022 # SOURCE1_SOURCE5 8 0.0109 bond_coeff @bond:nh-no harmonic 475.2 1.3864 # SOURCE4_SOURCE5 22 0.0046 bond_coeff @bond:nh-o harmonic 649.4 1.2628 # SOURCE3_SOURCE5 18 0.0143 bond_coeff @bond:nh-oh harmonic 387.6 1.4162 # SOURCE4_SOURCE5 63 0.0072 bond_coeff @bond:nh-os harmonic 388.8 1.4153 # SOURCE4_SOURCE5 26 0.0063 bond_coeff @bond:nh-p2 harmonic 357.8 1.6790 # SOURCE3 17 0.0872 bond_coeff @bond:nh-p3 harmonic 312.8 1.7300 # SOURCE3 3 0.0016 bond_coeff @bond:nh-p4 harmonic 333.1 1.7060 # SOURCE3 3 0.0008 bond_coeff @bond:nh-p5 harmonic 365.6 1.6710 # SOURCE3 3 0.0007 bond_coeff @bond:nh-s harmonic 237.0 1.7840 # SOURCE3 3 0.0076 bond_coeff @bond:nh-s4 harmonic 259.1 1.7490 # SOURCE3 3 0.0203 bond_coeff @bond:nh-s6 harmonic 296.4 1.6975 # SOURCE4_SOURCE5 93 0.0076 bond_coeff @bond:nh-sh harmonic 288.3 1.7080 # SOURCE3 1 bond_coeff @bond:nh-ss harmonic 287.5 1.7091 # SOURCE1_SOURCE5 58 0.0020 bond_coeff @bond:nh-sy harmonic 283.7 1.7141 # SOURCE4_SOURCE5 239 0.0099 bond_coeff @bond:n-n1 harmonic 553.9 1.3400 # SOUECE3 1 bond_coeff @bond:n-n2 harmonic 517.5 1.3604 # SOURCE3_SOURCE5 272 0.0114 bond_coeff @bond:n-n3 harmonic 448.7 1.4042 # SOURCE3_SOURCE5 87 0.0076 bond_coeff @bond:n-n4 harmonic 410.8 1.4320 # SOURCE3 5 0.0098 bond_coeff @bond:n-n harmonic 448.6 1.4043 # SOURCE3_SOURCE5 47 0.0125 bond_coeff @bond:n-na harmonic 444.6 1.4071 # SOURCE3_SOURCE5 56 0.0060 bond_coeff @bond:n-nc harmonic 518.3 1.3599 # CORR_SOURCE5 121 0.0130 bond_coeff @bond:n-nd harmonic 518.3 1.3599 # CORR_SOURCE5 121 0.0130 bond_coeff @bond:n-nh harmonic 452.5 1.4016 # SOURCE4_SOURCE5 51 0.0075 bond_coeff @bond:n-no harmonic 381.2 1.4560 # SOURCE3 4 0.0327 bond_coeff @bond:n-o harmonic 697.2 1.2430 # SOURCE3_SOURCE5 16 0.0255 bond_coeff @bond:n-oh harmonic 400.2 1.4062 # SOURCE3_SOURCE5 119 0.0062 bond_coeff @bond:no-no harmonic 138.3 1.8240 # SOURCE3 1 bond_coeff @bond:no-o harmonic 741.8 1.2260 # SOURCE1_SOURCE5 4403 0.0099 bond_coeff @bond:no-oh harmonic 400.5 1.4060 # SOURCE2 1 bond_coeff @bond:no-os harmonic 381.7 1.4211 # SOURCE4_SOURCE5 138 0.0070 bond_coeff @bond:no-p2 harmonic 306.3 1.7380 # SOURCE3 10 0.2231 bond_coeff @bond:no-p3 harmonic 234.7 1.8440 # SOURCE3 3 0.0005 bond_coeff @bond:no-p4 harmonic 220.4 1.8700 # SOURCE3 3 0.0006 bond_coeff @bond:no-p5 harmonic 240.5 1.8340 # SOURCE3 4 0.0020 bond_coeff @bond:no-s harmonic 263.8 1.7420 # SOURCE3 2 bond_coeff @bond:n-os harmonic 396.8 1.4089 # SOURCE4_SOURCE5 73 0.0121 bond_coeff @bond:no-s4 harmonic 143.0 1.9960 # SOURCE3 3 0.0313 bond_coeff @bond:no-s6 harmonic 149.6 1.9760 # SOURCE3 3 0.0520 bond_coeff @bond:no-sh harmonic 225.4 1.8040 # SOURCE3 1 bond_coeff @bond:no-ss harmonic 212.4 1.8280 # SOURCE3 3 0.0244 bond_coeff @bond:n-p2 harmonic 310.3 1.7330 # SOURCE3 8 0.0217 bond_coeff @bond:n-p3 harmonic 282.2 1.7700 # SOURCE3 9 0.0118 bond_coeff @bond:n-p4 harmonic 309.5 1.7340 # SOURCE3 1 bond_coeff @bond:n-p5 harmonic 323.5 1.7171 # SOURCE4_SOURCE5 25 0.0133 bond_coeff @bond:n-pc harmonic 304.8 1.7400 # SOURCE3 3 0.0010 bond_coeff @bond:n-pd harmonic 304.8 1.7400 # SOURCE3 3 bond_coeff @bond:n-s harmonic 247.5 1.7670 # SOURCE3 3 0.0011 bond_coeff @bond:n-s4 harmonic 246.8 1.7681 # SOURCE3_SOURCE5 9 0.0163 bond_coeff @bond:n-s6 harmonic 280.4 1.7186 # SOURCE4_SOURCE5 45 0.0154 bond_coeff @bond:n-sh harmonic 273.6 1.7280 # SOURCE3 4 0.0128 bond_coeff @bond:n-ss harmonic 275.1 1.7259 # SOURCE3_SOURCE5 22 0.0103 bond_coeff @bond:n-sy harmonic 282.1 1.7163 # SOURCE4_SOURCE5 126 0.0086 bond_coeff @bond:oh-oh harmonic 340.5 1.4690 # SOURCE3 1 bond_coeff @bond:oh-os harmonic 354.9 1.4555 # SOURCE4_SOURCE5 49 0.0046 bond_coeff @bond:oh-p2 harmonic 316.8 1.6300 # SOURCE3 8 0.0916 bond_coeff @bond:oh-p3 harmonic 278.8 1.6770 # SOURCE3 3 0.0148 bond_coeff @bond:oh-p4 harmonic 307.4 1.6410 # SOURCE3 4 0.0092 bond_coeff @bond:oh-p5 harmonic 330.4 1.6149 # SOURCE3_SOURCE5 1121 0.0129 bond_coeff @bond:oh-py harmonic 329.2 1.6162 # SOURCE3_SOURCE5 112 0.0110 bond_coeff @bond:oh-s harmonic 190.0 1.8120 # SOURCE3 2 bond_coeff @bond:oh-s4 harmonic 256.0 1.6958 # SOURCE4_SOURCE5 29 0.0100 bond_coeff @bond:oh-s6 harmonic 302.1 1.6346 # SOURCE3_SOURCE5 193 0.0162 bond_coeff @bond:oh-sh harmonic 258.6 1.6920 # SOURCE3 2 0.0003 bond_coeff @bond:oh-ss harmonic 261.4 1.6880 # SOURCE3_SOURCE5 12 0.0167 bond_coeff @bond:oh-sy harmonic 289.8 1.6497 # SOURCE4_SOURCE5 123 0.0037 bond_coeff @bond:o-o harmonic 384.3 1.4300 # SOURCE3 2 0.0500 bond_coeff @bond:o-oh harmonic 294.6 1.5170 # SOURCE3 2 bond_coeff @bond:o-os harmonic 306.3 1.5040 # SOURCE3 3 0.0117 bond_coeff @bond:o-p2 harmonic 449.7 1.5080 # SOURCE3 17 0.0306 bond_coeff @bond:o-p3 harmonic 440.4 1.5150 # SOURCE3 35 0.0297 bond_coeff @bond:o-p4 harmonic 455.2 1.5039 # SOURCE3_SOURCE5 60 0.0565 bond_coeff @bond:o-p5 harmonic 479.5 1.4866 # SOURCE1_SOURCE5 1318 0.0133 bond_coeff @bond:o-pe harmonic 432.6 1.5210 # SOURCE3 20 0.0171 bond_coeff @bond:o-pf harmonic 432.6 1.5210 # SOURCE3 20 bond_coeff @bond:o-px harmonic 455.7 1.5035 # SOURCE3_SOURCE5 45 0.0136 bond_coeff @bond:o-py harmonic 478.2 1.4875 # SOURCE3_SOURCE5 119 0.0072 bond_coeff @bond:o-s harmonic 194.8 1.8020 # SOURCE3 2 bond_coeff @bond:o-s2 harmonic 333.6 1.5990 # SOURCE3 3 0.0707 bond_coeff @bond:o-s4 harmonic 439.1 1.5042 # SOURCE1_SOURCE5 137 0.0127 bond_coeff @bond:o-s6 harmonic 512.7 1.4533 # SOURCE1_SOURCE5 2456 0.0105 bond_coeff @bond:o-sh harmonic 328.0 1.6050 # SOURCE3 2 bond_coeff @bond:os-os harmonic 344.4 1.4653 # SOURCE1_SOURCE5 69 0.0090 bond_coeff @bond:os-p2 harmonic 371.9 1.5730 # SOURCE1 16 bond_coeff @bond:os-p3 harmonic 280.7 1.6744 # SOURCE3_SOURCE5 22 0.0105 bond_coeff @bond:os-p4 harmonic 311.6 1.6360 # SOURCE3 4 0.0057 bond_coeff @bond:os-p5 harmonic 330.6 1.6147 # SOURCE1_SOURCE5 1200 0.0218 bond_coeff @bond:os-py harmonic 327.1 1.6185 # SOURCE3_SOURCE5 68 0.0106 bond_coeff @bond:os-s harmonic 195.8 1.8000 # SOURCE3 3 0.0052 bond_coeff @bond:o-ss harmonic 435.7 1.5068 # SOURCE3_SOURCE5 22 0.0235 bond_coeff @bond:os-s4 harmonic 258.5 1.6922 # SOURCE3_SOURCE5 25 0.0189 bond_coeff @bond:os-s6 harmonic 312.4 1.6225 # SOURCE1_SOURCE5 242 0.0147 bond_coeff @bond:os-sh harmonic 273.6 1.6710 # SOURCE3 3 0.0106 bond_coeff @bond:os-ss harmonic 250.5 1.7040 # SOURCE3 9 0.0277 bond_coeff @bond:os-sy harmonic 253.9 1.6990 # SOURCE3 1 bond_coeff @bond:o-sx harmonic 427.9 1.5129 # SOURCE3_SOURCE5 136 0.0072 bond_coeff @bond:o-sy harmonic 493.0 1.4660 # SOURCE3_SOURCE5 2007 0.0061 bond_coeff @bond:p2-p2 harmonic 490.3 1.7860 # SOURCE3 25 0.3488 bond_coeff @bond:p2-p3 harmonic 211.9 2.1520 # SOURCE3 9 0.1777 bond_coeff @bond:p2-p4 harmonic 200.4 2.1790 # SOUECE3 1 bond_coeff @bond:p2-p5 harmonic 199.9 2.1800 # SOUECE3 1 bond_coeff @bond:p2-pe harmonic 401.6 1.8670 # SOURCE3 16 0.3571 bond_coeff @bond:p2-pf harmonic 401.6 1.8670 # SOURCE3 16 bond_coeff @bond:p2-s harmonic 361.6 1.7720 # SOURCE3 26 0.3014 bond_coeff @bond:p2-s4 harmonic 139.4 2.1900 # SOUECE3 1 bond_coeff @bond:p2-s6 harmonic 142.3 2.1800 # SOUECE3 1 bond_coeff @bond:p2-sh harmonic 224.0 1.9710 # SOURCE3 10 0.2829 bond_coeff @bond:p2-ss harmonic 226.6 1.9660 # SOURCE3 10 0.2739 bond_coeff @bond:p3-p3 harmonic 186.5 2.2140 # SOURCE1 41 bond_coeff @bond:p3-p4 harmonic 185.7 2.2160 # SOURCE3 3 0.0011 bond_coeff @bond:p3-p5 harmonic 186.9 2.2130 # SOURCE3 9 0.0265 bond_coeff @bond:p3-s harmonic 179.7 2.0700 # SOUECE3 1 bond_coeff @bond:p3-s4 harmonic 173.2 2.0870 # SOURCE3 8 0.2235 bond_coeff @bond:p3-s6 harmonic 176.9 2.0770 # SOURCE3 11 0.1420 bond_coeff @bond:p3-sh harmonic 157.3 2.1320 # SOURCE3 3 0.0078 bond_coeff @bond:p3-ss harmonic 161.0 2.1210 # SOURCE3 3 0.0059 bond_coeff @bond:p4-p4 harmonic 273.1 2.0340 # SOURCE1 1 bond_coeff @bond:p4-p5 harmonic 178.0 2.2370 # SOUECE3 1 bond_coeff @bond:p4-s harmonic 152.7 2.1460 # SOURCE3 5 0.0601 bond_coeff @bond:p4-s4 harmonic 123.2 2.2510 # SOUECE3 1 bond_coeff @bond:p4-s6 harmonic 118.9 2.2690 # SOUECE3 1 bond_coeff @bond:p4-sh harmonic 163.1 2.1150 # SOURCE3 4 0.0008 bond_coeff @bond:p4-ss harmonic 167.0 2.1040 # SOURCE3 4 0.0044 bond_coeff @bond:p5-p5 harmonic 261.4 2.0540 # SOURCE1 1 bond_coeff @bond:p5-s harmonic 243.9 1.9341 # SOURCE1_SOURCE5 173 0.0138 bond_coeff @bond:p5-s4 harmonic 191.9 2.0400 # SOUECE3 1 bond_coeff @bond:p5-s6 harmonic 191.9 2.0400 # SOUECE3 1 bond_coeff @bond:p5-sh harmonic 175.0 2.0820 # SOURCE3 3 0.0035 bond_coeff @bond:p5-ss harmonic 162.2 2.1176 # SOURCE4_SOURCE5 70 0.0117 bond_coeff @bond:pe-pe harmonic 240.7 2.0920 # SOURCE3 7 0.1369 bond_coeff @bond:pe-pf harmonic 260.8 2.0550 # SOURCE3 1 bond_coeff @bond:pe-px harmonic 291.4 2.0050 # SOURCE3 12 0.2609 bond_coeff @bond:pe-py harmonic 278.6 2.0250 # SOURCE3 12 0.2617 bond_coeff @bond:pe-s harmonic 374.7 1.7580 # SOURCE3 31 0.3197 bond_coeff @bond:pe-sx harmonic 145.9 2.1680 # SOURCE3 9 0.1743 bond_coeff @bond:pe-sy harmonic 133.0 2.2130 # SOURCE3 6 0.0127 bond_coeff @bond:pf-pf harmonic 240.7 2.0920 # SOURCE3 7 bond_coeff @bond:pf-px harmonic 291.4 2.0050 # SOURCE3 12 bond_coeff @bond:pf-py harmonic 278.6 2.0250 # SOURCE3 12 bond_coeff @bond:pf-s harmonic 374.7 1.7580 # SOURCE3 31 bond_coeff @bond:pf-sx harmonic 145.9 2.1680 # SOURCE3 9 bond_coeff @bond:pf-sy harmonic 133.0 2.2130 # SOURCE3 6 bond_coeff @bond:px-py harmonic 192.3 2.1990 # SOURCE3 5 0.0238 bond_coeff @bond:px-sx harmonic 125.4 2.2420 # SOURCE3 3 0.0119 bond_coeff @bond:px-sy harmonic 123.7 2.2490 # SOURCE3 3 0.0272 bond_coeff @bond:py-py harmonic 197.5 2.1860 # SOURCE3 8 0.0132 bond_coeff @bond:py-sx harmonic 121.2 2.2590 # SOURCE3 7 0.0603 bond_coeff @bond:py-sy harmonic 141.7 2.1820 # SOURCE3 5 0.0047 bond_coeff @bond:s4-s4 harmonic 151.5 2.0800 # SOUECE3 1 bond_coeff @bond:s4-s6 harmonic 151.5 2.0800 # SOUECE3 1 bond_coeff @bond:s4-sh harmonic 125.7 2.1680 # SOURCE3 3 0.0227 bond_coeff @bond:s4-ss harmonic 126.2 2.1660 # SOURCE3 5 0.0247 bond_coeff @bond:s6-s6 harmonic 151.5 2.0800 # SOUECE3 1 bond_coeff @bond:s6-sh harmonic 142.6 2.1080 # SOURCE3 3 0.0144 bond_coeff @bond:s6-ss harmonic 139.6 2.1180 # SOURCE3 5 0.0209 bond_coeff @bond:sh-sh harmonic 158.9 2.0580 # SOURCE2 1 bond_coeff @bond:sh-ss harmonic 155.8 2.0670 # SOURCE3 3 0.0029 bond_coeff @bond:s-s harmonic 169.0 2.0300 # SOURCE3 1 bond_coeff @bond:s-s2 harmonic 229.2 1.8970 # SOURCE1 5 bond_coeff @bond:s-s4 harmonic 152.8 2.0760 # SOURCE3 4 0.0345 bond_coeff @bond:s-s6 harmonic 166.0 2.0380 # SOURCE3 3 0.0311 bond_coeff @bond:s-sh harmonic 142.0 2.1100 # SOURCE3 2 bond_coeff @bond:s-ss harmonic 148.5 2.0890 # SOURCE3 1 bond_coeff @bond:ss-ss harmonic 153.8 2.0728 # SOURCE1_SOURCE5 457 0.0074 bond_coeff @bond:sx-sx harmonic 80.9 2.3910 # SOURCE3 3 0.0185 bond_coeff @bond:sx-sy harmonic 105.3 2.2550 # SOURCE3 5 0.0737 bond_coeff @bond:sy-sy harmonic 106.4 2.2500 # SOURCE3 3 0.0289 bond_coeff @bond:br-cd harmonic 277.4 1.8850 # SOURCE4_SOURCE5 89 0.0082 bond_coeff @bond:c1-cf harmonic 607.4 1.3153 # SOURCE4 6 bond_coeff @bond:cd-f harmonic 367.8 1.3407 # SOURCE4_SOURCE5 46 0.0041 bond_coeff @bond:cd-n4 harmonic 299.0 1.4930 # SOURCE4 7 bond_coeff @bond:cd-nf harmonic 428.0 1.3786 # SOURCE4_SOURCE5 52 0.0115 bond_coeff @bond:cd-no harmonic 364.2 1.4289 # SOURCE4_SOURCE5 253 0.0081 bond_coeff @bond:cd-sh harmonic 257.1 1.7693 # SOURCE4_SOURCE5 14 0.0031 bond_coeff @bond:cd-sx harmonic 231.7 1.8107 # SOURCE4_SOURCE5 28 0.0024 bond_coeff @bond:cc-cy harmonic 342.6 1.4940 # 5/2017 1 bond_coeff @bond:cf-cl harmonic 294.9 1.7641 # SOURCE4_SOURCE5 66 0.0129 bond_coeff @bond:cf-cx harmonic 336.4 1.5000 # 5/2017 2 0.0008 bond_coeff @bond:cf-cy harmonic 320.7 1.5159 # SOURCE4_SOURCE5 36 0.0052 bond_coeff @bond:cf-na harmonic 373.6 1.4209 # SOURCE4_SOURCE5 6 0.0049 bond_coeff @bond:cf-ss harmonic 249.3 1.7814 # SOURCE4_SOURCE5 46 0.0106 bond_coeff @bond:cq-na harmonic 420.5 1.3840 # SOURCE4 7 bond_coeff @bond:cq-nb harmonic 488.5 1.3387 # SOURCE4_SOURCE5 120 0.0071 bond_coeff @bond:cl-py harmonic 229.7 2.0450 # SOURCE5 45 0.0072 bond_coeff @bond:f-py harmonic 255.2 1.5770 # SOURCE5 25 0.0035 bond_coeff @bond:py-s harmonic 223.0 1.9730 # SOURCE5 17 0.0159 bond_coeff @bond:cy-nh harmonic 345.3 1.4460 # 5/2017 4 0.0041 bond_coeff @bond:cy-hx harmonic 338.7 1.0910 # 5/2017 13 0.0007 bond_coeff @bond:br-ce harmonic 264.5 1.9050 # SOURCE5 12 0.0099 bond_coeff @bond:cc-i harmonic 239.3 2.1200 # SOURCE5 11 0.0086 bond_coeff @bond:cy-n4 harmonic 279.1 1.5160 # 5/2017 3 0.0058 bond_coeff @bond:cy-p3 harmonic 206.4 1.9080 # 5/2017 10 0.0056 bond_coeff @bond:cy-na harmonic 345.3 1.4460 # 5/2017 8 0.0049 bond_coeff @bond:cx-n4 harmonic 288.4 1.5050 # 5/2017 1 bond_coeff @bond:ne-s4 harmonic 327.8 1.6600 # SOURCE5 6 0.0027 bond_coeff @bond:cv-ss harmonic 288.9 1.7240 # 5/2017 1 bond_coeff @bond:cy-no harmonic 276.6 1.5190 # 5/2017 7 0.0035 bond_coeff @bond:ce-cv harmonic 522.9 1.3600 # 5/2017 6 0.0111 bond_coeff @bond:cd-i harmonic 241.8 2.1150 # SOURCE5 7 0.0138 bond_coeff @bond:cy-s4 harmonic 180.9 1.9130 # 5/2017 5 0.0068 bond_coeff @bond:n2-sy harmonic 454.1 1.5440 # SOURCE5 7 0.0042 bond_coeff @bond:cc-s6 harmonic 229.8 1.8140 # SOURCE5 6 0.0108 bond_coeff @bond:i-s2 harmonic 81.1 2.8830 # SOURCE5 5 0.0165 bond_coeff @bond:br-cy harmonic 237.6 1.9510 # 5/2017 5 0.0056 bond_coeff @bond:br-cf harmonic 264.5 1.9050 # SOURCE5 12 0.0099 bond_coeff @bond:nf-s4 harmonic 327.8 1.6600 # SOURCE5 6 0.0027 bond_coeff @bond:cf-cv harmonic 522.6 1.3600 # SOURCE5 6 0.0111 bond_coeff @bond:cd-s6 harmonic 229.8 1.8140 # SOURCE5 6 0.0108 bond_coeff @bond:cx-op harmonic 303.2 1.4370 # 5/2017 666 0.0065 bond_coeff @bond:c-nj harmonic 398.1 1.4010 # 5/2017 302 0.0080 bond_coeff @bond:cy-nj harmonic 315.8 1.4750 # 5/2017 288 0.0073 bond_coeff @bond:ce-nj harmonic 368.8 1.4250 # 5/2017 186 0.0050 bond_coeff @bond:cx-np harmonic 320.6 1.4700 # 5/2017 185 0.0035 bond_coeff @bond:cx-nm harmonic 335.8 1.4550 # 5/2017 111 0.0081 bond_coeff @bond:c3-nj harmonic 338.9 1.4520 # 5/2017 67 0.0054 bond_coeff @bond:np-p5 harmonic 336.6 1.7020 # 5/2017 41 0.0041 bond_coeff @bond:cy-nq harmonic 309.1 1.4820 # 5/2017 52 0.0039 bond_coeff @bond:cy-oq harmonic 282.3 1.4600 # 5/2017 33 0.0108 bond_coeff @bond:cc-nm harmonic 380.7 1.4150 # 5/2017 22 0.0063 bond_coeff @bond:c3-np harmonic 328.6 1.4620 # 5/2017 27 0.0036 bond_coeff @bond:c3-nq harmonic 335.8 1.4550 # 5/2017 15 0.0039 bond_coeff @bond:ca-nm harmonic 423.3 1.3820 # 5/2017 19 0.0036 bond_coeff @bond:cy-sq harmonic 210.8 1.8490 # 5/2017 19 0.0085 bond_coeff @bond:c-oq harmonic 372.2 1.3730 # 5/2017 15 0.0032 bond_coeff @bond:p5-sq harmonic 145.3 2.1700 # 5/2017 12 0.0011 bond_coeff @bond:cf-nj harmonic 377.1 1.4180 # 5/2017 7 0.0034 bond_coeff @bond:cy-nn harmonic 312.9 1.4780 # 5/2017 10 0.0016 bond_coeff @bond:nj-s6 harmonic 275.8 1.7250 # 5/2017 13 0.0159 bond_coeff @bond:cd-nm harmonic 437.4 1.3720 # 5/2017 9 0.0067 bond_coeff @bond:hn-np harmonic 389.0 1.0210 # 5/2017 9 0.0009 bond_coeff @bond:hn-nq harmonic 394.1 1.0180 # 5/2017 9 0.0008 bond_coeff @bond:cx-nk harmonic 296.3 1.4960 # 5/2017 9 0.0009 bond_coeff @bond:c3-nk harmonic 287.6 1.5060 # 5/2017 6 0.0073 bond_coeff @bond:cy-nl harmonic 272.6 1.5240 # 5/2017 7 0.0075 bond_coeff @bond:ca-nn harmonic 433.1 1.3750 # 5/2017 7 0.0030 bond_coeff @bond:cx-ni harmonic 304.5 1.4870 # 5/2017 8 0.0076 bond_coeff @bond:cv-sq harmonic 262.6 1.7610 # 5/2017 8 0.0086 bond_coeff @bond:np-py harmonic 338.4 1.7000 # 5/2017 5 0.0044 bond_coeff @bond:cx-nj harmonic 343.1 1.4480 # 5/2017 6 0.0040 bond_coeff @bond:nq-p5 harmonic 309.5 1.7340 # 5/2017 4 0.0747 bond_coeff @bond:hn-nj harmonic 403.0 1.0130 # 5/2017 5 0.0006 bond_coeff @bond:c2-nm harmonic 395.5 1.4030 # 5/2017 4 0.0014 bond_coeff @bond:ca-nj harmonic 391.8 1.4060 # 5/2017 2 0.0004 bond_coeff @bond:c-ni harmonic 359.6 1.4330 # 5/2017 3 0.0055 bond_coeff @bond:cy-n2 harmonic 370.0 1.4240 # 5/2017 3 0.0008 bond_coeff @bond:op-p5 harmonic 327.6 1.6180 # 5/2017 3 0.0012 bond_coeff @bond:cx-sp harmonic 224.2 1.8240 # 5/2017 3 0.0172 bond_coeff @bond:hn-nl harmonic 345.9 1.0480 # 5/2017 3 0.0410 bond_coeff @bond:nn-p5 harmonic 371.6 1.6650 # 5/2017 2 bond_coeff @bond:nj-p5 harmonic 287.3 1.7630 # 5/2017 2 0.0519 bond_coeff @bond:cc-sq harmonic 252.1 1.7770 # 5/2017 3 0.0006 bond_coeff @bond:c2-cv harmonic 572.2 1.3330 # 5/2017 2 0.0002 bond_coeff @bond:c1-cy harmonic 375.3 1.4640 # 5/2017 3 0.0061 bond_coeff @bond:cy-i harmonic 206.3 2.1910 # 5/2017 3 0.0116 bond_coeff @bond:oq-p5 harmonic 266.4 1.6940 # 5/2017 4 0.0003 bond_coeff @bond:cy-py harmonic 192.8 1.9370 # 5/2017 4 bond_coeff @bond:nj-os harmonic 410.9 1.3980 # 5/2017 2 0.0028 bond_coeff @bond:op-op harmonic 233.8 1.5970 # 5/2017 2 0.0081 bond_coeff @bond:cy-p5 harmonic 214.9 1.8910 # 5/2017 2 bond_coeff @bond:cy-sx harmonic 204.3 1.8620 # 5/2017 1 bond_coeff @bond:cx-i harmonic 208.0 2.1870 # 5/2017 2 0.0025 bond_coeff @bond:cx-no harmonic 293.7 1.4990 # 5/2017 1 bond_coeff @bond:ce-cu harmonic 625.3 1.3070 # 5/2017 2 0.0055 bond_coeff @bond:np-sy harmonic 269.4 1.7340 # 5/2017 2 0.0135 bond_coeff @bond:cl-nj harmonic 334.4 1.7250 # 5/2017 2 bond_coeff @bond:np-s6 harmonic 230.6 1.7950 # 5/2017 2 0.0042 bond_coeff @bond:np-op harmonic 317.0 1.4810 # 5/2017 2 0.0016 bond_coeff @bond:cl-np harmonic 280.3 1.7940 # 5/2017 2 0.0014 bond_coeff @bond:cx-p5 harmonic 244.8 1.8370 # 5/2017 2 0.0063 bond_coeff @bond:cl-cv harmonic 315.4 1.7380 # 5/2017 2 0.0089 bond_coeff @bond:cv-nh harmonic 441.7 1.3690 # 5/2017 2 0.0397 bond_coeff @bond:nq-s4 harmonic 269.4 1.7340 # 5/2017 2 bond_coeff @bond:c3-nl harmonic 285.9 1.5080 # 5/2017 2 0.0085 bond_coeff @bond:np-p3 harmonic 291.7 1.7570 # 5/2017 1 bond_coeff @bond:cu-f harmonic 402.7 1.3140 # 5/2017 2 bond_coeff @bond:c-sq harmonic 223.6 1.8250 # 5/2017 1 bond_coeff @bond:cu-os harmonic 423.8 1.3340 # 5/2017 1 bond_coeff @bond:cy-sh harmonic 217.1 1.8370 # 5/2017 1 bond_coeff @bond:cv-oq harmonic 294.8 1.4460 # 5/2017 1 bond_coeff @bond:cu-cv harmonic 618.9 1.3100 # 5/2017 1 bond_coeff @bond:c1-nj harmonic 476.7 1.3460 # 5/2017 1 bond_coeff @bond:cu-ne harmonic 619.2 1.2700 # 5/2017 1 bond_coeff @bond:cu-op harmonic 442.9 1.3210 # 5/2017 1 bond_coeff @bond:s6-sp harmonic 152.1 2.0780 # 5/2017 1 bond_coeff @bond:sp-sp harmonic 137.8 2.1240 # 5/2017 1 bond_coeff @bond:cv-ne harmonic 653.2 1.2550 # 5/2017 1 bond_coeff @bond:op-s6 harmonic 314.5 1.6200 # 5/2017 1 bond_coeff @bond:op-sp harmonic 168.1 1.8620 # 5/2017 1 bond_coeff @bond:c1-cv harmonic 627.4 1.3060 # 5/2017 1 bond_coeff @bond:n2-nj harmonic 486.8 1.3790 # 5/2017 1 bond_coeff @bond:nq-nq harmonic 339.5 1.4940 # 5/2017 1 bond_coeff @bond:cv-p3 harmonic 263.0 1.8080 # 5/2017 1 bond_coeff @bond:cv-p5 harmonic 364.9 1.6810 # 5/2017 1 bond_coeff @bond:np-os harmonic 365.3 1.4350 # 5/2017 1 bond_coeff @bond:nj-nq harmonic 377.7 1.4590 # 5/2017 1 bond_coeff @bond:no-nq harmonic 530.4 1.3530 # 5/2017 1 bond_coeff @bond:cy-sy harmonic 210.3 1.8500 # 5/2017 1 bond_coeff @bond:ce-nm harmonic 400.6 1.3990 # 5/2017 1 bond_coeff @bond:cv-os harmonic 378.4 1.3680 # 5/2017 1 bond_coeff @bond:cy-n1 harmonic 366.5 1.4270 # 5/2017 1 bond_coeff @bond:c-op harmonic 436.9 1.3250 # 5/2017 1 bond_coeff @bond:cv-n2 harmonic 614.8 1.2720 # 5/2017 1 bond_coeff @bond:cx-oq harmonic 304.2 1.4360 # 5/2017 1 bond_coeff @bond:cx-n1 harmonic 409.8 1.3920 # 5/2017 1 } # (end of bond_coeffs) write_once("Data Bonds By Type") { @bond:ow-hw @atom:ow @atom:hw @bond:hw-hw @atom:hw @atom:hw @bond:br-br @atom:br @atom:br @bond:br-c1 @atom:br @atom:c1 @bond:br-c2 @atom:br @atom:c2 @bond:br-c @atom:br @atom:c @bond:br-c3 @atom:br @atom:c3 @bond:br-ca @atom:br @atom:ca @bond:br-cc @atom:br @atom:cc @bond:br-cx @atom:br @atom:cx @bond:br-i @atom:br @atom:i @bond:br-n1 @atom:br @atom:n1 @bond:br-n2 @atom:br @atom:n2 @bond:br-n @atom:br @atom:n @bond:br-n3 @atom:br @atom:n3 @bond:br-n4 @atom:br @atom:n4 @bond:br-na @atom:br @atom:na @bond:br-nh @atom:br @atom:nh @bond:br-no @atom:br @atom:no @bond:br-o @atom:br @atom:o @bond:br-oh @atom:br @atom:oh @bond:br-os @atom:br @atom:os @bond:br-p2 @atom:br @atom:p2 @bond:br-p3 @atom:br @atom:p3 @bond:br-p4 @atom:br @atom:p4 @bond:br-p5 @atom:br @atom:p5 @bond:br-s @atom:br @atom:s @bond:br-s4 @atom:br @atom:s4 @bond:br-s6 @atom:br @atom:s6 @bond:br-sh @atom:br @atom:sh @bond:br-ss @atom:br @atom:ss @bond:c1-c1 @atom:c1 @atom:c1 @bond:c1-c2 @atom:c1 @atom:c2 @bond:c1-c3 @atom:c1 @atom:c3 @bond:c1-ca @atom:c1 @atom:ca @bond:c1-ce @atom:c1 @atom:ce @bond:c1-cg @atom:c1 @atom:cg @bond:c1-ch @atom:c1 @atom:ch @bond:c1-cl @atom:c1 @atom:cl @bond:c1-cx @atom:c1 @atom:cx @bond:c1-f @atom:c1 @atom:f @bond:c1-ha @atom:c1 @atom:ha @bond:c1-hc @atom:c1 @atom:hc @bond:c1-i @atom:c1 @atom:i @bond:c1-n1 @atom:c1 @atom:n1 @bond:c1-n2 @atom:c1 @atom:n2 @bond:c1-n3 @atom:c1 @atom:n3 @bond:c1-n4 @atom:c1 @atom:n4 @bond:c1-n @atom:c1 @atom:n @bond:c1-na @atom:c1 @atom:na @bond:c1-ne @atom:c1 @atom:ne @bond:c1-nf @atom:c1 @atom:nf @bond:c1-nh @atom:c1 @atom:nh @bond:c1-no @atom:c1 @atom:no @bond:c1-o @atom:c1 @atom:o @bond:c1-oh @atom:c1 @atom:oh @bond:c1-os @atom:c1 @atom:os @bond:c1-p2 @atom:c1 @atom:p2 @bond:c1-p3 @atom:c1 @atom:p3 @bond:c1-p4 @atom:c1 @atom:p4 @bond:c1-p5 @atom:c1 @atom:p5 @bond:c1-s2 @atom:c1 @atom:s2 @bond:c1-s @atom:c1 @atom:s @bond:c1-s4 @atom:c1 @atom:s4 @bond:c1-s6 @atom:c1 @atom:s6 @bond:c1-sh @atom:c1 @atom:sh @bond:c1-ss @atom:c1 @atom:ss @bond:c2-c2 @atom:c2 @atom:c2 @bond:c2-c3 @atom:c2 @atom:c3 @bond:c2-ca @atom:c2 @atom:ca @bond:c2-cc @atom:c2 @atom:cc @bond:c2-cd @atom:c2 @atom:cd @bond:c2-ce @atom:c2 @atom:ce @bond:c2-cf @atom:c2 @atom:cf @bond:c2-cl @atom:c2 @atom:cl @bond:c2-cu @atom:c2 @atom:cu @bond:c2-cx @atom:c2 @atom:cx @bond:c2-cy @atom:c2 @atom:cy @bond:c2-f @atom:c2 @atom:f @bond:c2-h4 @atom:c2 @atom:h4 @bond:c2-h5 @atom:c2 @atom:h5 @bond:c2-ha @atom:c2 @atom:ha @bond:c2-hc @atom:c2 @atom:hc @bond:c2-hx 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@bond:na-ss @atom:na @atom:ss @bond:na-sy @atom:na @atom:sy @bond:nb-nb @atom:nb @atom:nb @bond:nb-pb @atom:nb @atom:pb @bond:nc-nc @atom:nc @atom:nc @bond:nc-nd @atom:nc @atom:nd @bond:nc-os @atom:nc @atom:os @bond:nc-ss @atom:nc @atom:ss @bond:nc-sy @atom:nc @atom:sy @bond:nd-nd @atom:nd @atom:nd @bond:nd-os @atom:nd @atom:os @bond:nd-ss @atom:nd @atom:ss @bond:nd-sy @atom:nd @atom:sy @bond:ne-ne @atom:ne @atom:ne @bond:ne-nf @atom:ne @atom:nf @bond:ne-o @atom:ne @atom:o @bond:ne-p2 @atom:ne @atom:p2 @bond:ne-pe @atom:ne @atom:pe @bond:ne-px @atom:ne @atom:px @bond:ne-py @atom:ne @atom:py @bond:ne-s @atom:ne @atom:s @bond:ne-sx @atom:ne @atom:sx @bond:ne-sy @atom:ne @atom:sy @bond:nf-nf @atom:nf @atom:nf @bond:nf-o @atom:nf @atom:o @bond:nf-p2 @atom:nf @atom:p2 @bond:nf-pf @atom:nf @atom:pf @bond:nf-px @atom:nf @atom:px @bond:nf-py @atom:nf @atom:py @bond:nf-s @atom:nf @atom:s @bond:nf-sx @atom:nf @atom:sx @bond:nf-sy @atom:nf @atom:sy @bond:nh-nh @atom:nh @atom:nh @bond:nh-no @atom:nh @atom:no @bond:nh-o @atom:nh @atom:o @bond:nh-oh @atom:nh @atom:oh @bond:nh-os @atom:nh @atom:os @bond:nh-p2 @atom:nh @atom:p2 @bond:nh-p3 @atom:nh @atom:p3 @bond:nh-p4 @atom:nh @atom:p4 @bond:nh-p5 @atom:nh @atom:p5 @bond:nh-s @atom:nh @atom:s @bond:nh-s4 @atom:nh @atom:s4 @bond:nh-s6 @atom:nh @atom:s6 @bond:nh-sh @atom:nh @atom:sh @bond:nh-ss @atom:nh @atom:ss @bond:nh-sy @atom:nh @atom:sy @bond:n-n1 @atom:n @atom:n1 @bond:n-n2 @atom:n @atom:n2 @bond:n-n3 @atom:n @atom:n3 @bond:n-n4 @atom:n @atom:n4 @bond:n-n @atom:n @atom:n @bond:n-na @atom:n @atom:na @bond:n-nc @atom:n @atom:nc @bond:n-nd @atom:n @atom:nd @bond:n-nh @atom:n @atom:nh @bond:n-no @atom:n @atom:no @bond:n-o @atom:n @atom:o @bond:n-oh @atom:n @atom:oh @bond:no-no @atom:no @atom:no @bond:no-o @atom:no @atom:o @bond:no-oh @atom:no @atom:oh @bond:no-os @atom:no @atom:os @bond:no-p2 @atom:no @atom:p2 @bond:no-p3 @atom:no @atom:p3 @bond:no-p4 @atom:no @atom:p4 @bond:no-p5 @atom:no @atom:p5 @bond:no-s @atom:no @atom:s @bond:n-os @atom:n @atom:os @bond:no-s4 @atom:no @atom:s4 @bond:no-s6 @atom:no @atom:s6 @bond:no-sh @atom:no @atom:sh @bond:no-ss @atom:no @atom:ss @bond:n-p2 @atom:n @atom:p2 @bond:n-p3 @atom:n @atom:p3 @bond:n-p4 @atom:n @atom:p4 @bond:n-p5 @atom:n @atom:p5 @bond:n-pc @atom:n @atom:pc @bond:n-pd @atom:n @atom:pd @bond:n-s @atom:n @atom:s @bond:n-s4 @atom:n @atom:s4 @bond:n-s6 @atom:n @atom:s6 @bond:n-sh @atom:n @atom:sh @bond:n-ss @atom:n @atom:ss @bond:n-sy @atom:n @atom:sy @bond:oh-oh @atom:oh @atom:oh @bond:oh-os @atom:oh @atom:os @bond:oh-p2 @atom:oh @atom:p2 @bond:oh-p3 @atom:oh @atom:p3 @bond:oh-p4 @atom:oh @atom:p4 @bond:oh-p5 @atom:oh @atom:p5 @bond:oh-py @atom:oh @atom:py @bond:oh-s @atom:oh @atom:s @bond:oh-s4 @atom:oh @atom:s4 @bond:oh-s6 @atom:oh @atom:s6 @bond:oh-sh @atom:oh @atom:sh @bond:oh-ss @atom:oh @atom:ss @bond:oh-sy @atom:oh @atom:sy @bond:o-o @atom:o @atom:o @bond:o-oh @atom:o @atom:oh @bond:o-os @atom:o @atom:os @bond:o-p2 @atom:o @atom:p2 @bond:o-p3 @atom:o @atom:p3 @bond:o-p4 @atom:o @atom:p4 @bond:o-p5 @atom:o @atom:p5 @bond:o-pe @atom:o @atom:pe @bond:o-pf @atom:o @atom:pf @bond:o-px @atom:o @atom:px @bond:o-py @atom:o @atom:py @bond:o-s @atom:o @atom:s @bond:o-s2 @atom:o @atom:s2 @bond:o-s4 @atom:o @atom:s4 @bond:o-s6 @atom:o @atom:s6 @bond:o-sh @atom:o @atom:sh @bond:os-os @atom:os @atom:os @bond:os-p2 @atom:os @atom:p2 @bond:os-p3 @atom:os @atom:p3 @bond:os-p4 @atom:os @atom:p4 @bond:os-p5 @atom:os @atom:p5 @bond:os-py @atom:os @atom:py @bond:os-s @atom:os @atom:s @bond:o-ss @atom:o @atom:ss @bond:os-s4 @atom:os @atom:s4 @bond:os-s6 @atom:os @atom:s6 @bond:os-sh @atom:os @atom:sh @bond:os-ss @atom:os @atom:ss @bond:os-sy @atom:os @atom:sy @bond:o-sx @atom:o @atom:sx @bond:o-sy @atom:o @atom:sy @bond:p2-p2 @atom:p2 @atom:p2 @bond:p2-p3 @atom:p2 @atom:p3 @bond:p2-p4 @atom:p2 @atom:p4 @bond:p2-p5 @atom:p2 @atom:p5 @bond:p2-pe @atom:p2 @atom:pe @bond:p2-pf @atom:p2 @atom:pf @bond:p2-s @atom:p2 @atom:s @bond:p2-s4 @atom:p2 @atom:s4 @bond:p2-s6 @atom:p2 @atom:s6 @bond:p2-sh @atom:p2 @atom:sh @bond:p2-ss @atom:p2 @atom:ss @bond:p3-p3 @atom:p3 @atom:p3 @bond:p3-p4 @atom:p3 @atom:p4 @bond:p3-p5 @atom:p3 @atom:p5 @bond:p3-s @atom:p3 @atom:s @bond:p3-s4 @atom:p3 @atom:s4 @bond:p3-s6 @atom:p3 @atom:s6 @bond:p3-sh @atom:p3 @atom:sh @bond:p3-ss @atom:p3 @atom:ss @bond:p4-p4 @atom:p4 @atom:p4 @bond:p4-p5 @atom:p4 @atom:p5 @bond:p4-s @atom:p4 @atom:s @bond:p4-s4 @atom:p4 @atom:s4 @bond:p4-s6 @atom:p4 @atom:s6 @bond:p4-sh @atom:p4 @atom:sh @bond:p4-ss @atom:p4 @atom:ss @bond:p5-p5 @atom:p5 @atom:p5 @bond:p5-s @atom:p5 @atom:s @bond:p5-s4 @atom:p5 @atom:s4 @bond:p5-s6 @atom:p5 @atom:s6 @bond:p5-sh @atom:p5 @atom:sh @bond:p5-ss @atom:p5 @atom:ss @bond:pe-pe @atom:pe @atom:pe @bond:pe-pf @atom:pe @atom:pf @bond:pe-px @atom:pe @atom:px @bond:pe-py @atom:pe @atom:py @bond:pe-s @atom:pe @atom:s @bond:pe-sx @atom:pe @atom:sx @bond:pe-sy @atom:pe @atom:sy @bond:pf-pf @atom:pf @atom:pf @bond:pf-px @atom:pf @atom:px @bond:pf-py @atom:pf @atom:py @bond:pf-s @atom:pf @atom:s @bond:pf-sx @atom:pf @atom:sx @bond:pf-sy @atom:pf @atom:sy @bond:px-py @atom:px @atom:py @bond:px-sx @atom:px @atom:sx @bond:px-sy @atom:px @atom:sy @bond:py-py @atom:py @atom:py @bond:py-sx @atom:py @atom:sx @bond:py-sy @atom:py @atom:sy @bond:s4-s4 @atom:s4 @atom:s4 @bond:s4-s6 @atom:s4 @atom:s6 @bond:s4-sh @atom:s4 @atom:sh @bond:s4-ss @atom:s4 @atom:ss @bond:s6-s6 @atom:s6 @atom:s6 @bond:s6-sh @atom:s6 @atom:sh @bond:s6-ss @atom:s6 @atom:ss @bond:sh-sh @atom:sh @atom:sh @bond:sh-ss @atom:sh @atom:ss @bond:s-s @atom:s @atom:s @bond:s-s2 @atom:s @atom:s2 @bond:s-s4 @atom:s @atom:s4 @bond:s-s6 @atom:s @atom:s6 @bond:s-sh @atom:s @atom:sh @bond:s-ss @atom:s @atom:ss @bond:ss-ss @atom:ss @atom:ss @bond:sx-sx @atom:sx @atom:sx @bond:sx-sy @atom:sx @atom:sy @bond:sy-sy @atom:sy @atom:sy @bond:br-cd @atom:br @atom:cd @bond:c1-cf @atom:c1 @atom:cf @bond:cd-f @atom:cd @atom:f @bond:cd-n4 @atom:cd @atom:n4 @bond:cd-nf @atom:cd @atom:nf @bond:cd-no @atom:cd @atom:no @bond:cd-sh @atom:cd @atom:sh @bond:cd-sx @atom:cd @atom:sx @bond:cc-cy @atom:cc @atom:cy @bond:cf-cl @atom:cf @atom:cl @bond:cf-cx @atom:cf @atom:cx @bond:cf-cy @atom:cf @atom:cy @bond:cf-na @atom:cf @atom:na @bond:cf-ss @atom:cf @atom:ss @bond:cq-na @atom:cq @atom:na @bond:cq-nb @atom:cq @atom:nb @bond:cl-py @atom:cl @atom:py @bond:f-py @atom:f @atom:py @bond:py-s @atom:py @atom:s @bond:cy-nh @atom:cy @atom:nh @bond:cy-hx @atom:cy @atom:hx @bond:br-ce @atom:br @atom:ce @bond:cc-i @atom:cc @atom:i @bond:cy-n4 @atom:cy @atom:n4 @bond:cy-p3 @atom:cy @atom:p3 @bond:cy-na @atom:cy @atom:na @bond:cx-n4 @atom:cx @atom:n4 @bond:ne-s4 @atom:ne @atom:s4 @bond:cv-ss @atom:cv @atom:ss @bond:cy-no @atom:cy @atom:no @bond:ce-cv @atom:ce @atom:cv @bond:cd-i @atom:cd @atom:i @bond:cy-s4 @atom:cy @atom:s4 @bond:n2-sy @atom:n2 @atom:sy @bond:cc-s6 @atom:cc @atom:s6 @bond:i-s2 @atom:i @atom:s2 @bond:br-cy @atom:br @atom:cy @bond:br-cf @atom:br @atom:cf @bond:nf-s4 @atom:nf @atom:s4 @bond:cf-cv @atom:cf @atom:cv @bond:cd-s6 @atom:cd @atom:s6 @bond:cx-op @atom:cx @atom:op @bond:c-nj @atom:c @atom:nj @bond:cy-nj @atom:cy @atom:nj @bond:ce-nj @atom:ce @atom:nj @bond:cx-np @atom:cx @atom:np @bond:cx-nm @atom:cx @atom:nm @bond:c3-nj @atom:c3 @atom:nj @bond:np-p5 @atom:np @atom:p5 @bond:cy-nq @atom:cy @atom:nq @bond:cy-oq @atom:cy @atom:oq @bond:cc-nm @atom:cc @atom:nm @bond:c3-np @atom:c3 @atom:np @bond:c3-nq @atom:c3 @atom:nq @bond:ca-nm @atom:ca @atom:nm @bond:cy-sq @atom:cy @atom:sq @bond:c-oq @atom:c @atom:oq @bond:p5-sq @atom:p5 @atom:sq @bond:cf-nj @atom:cf @atom:nj @bond:cy-nn @atom:cy @atom:nn @bond:nj-s6 @atom:nj @atom:s6 @bond:cd-nm @atom:cd @atom:nm @bond:hn-np @atom:hn @atom:np @bond:hn-nq @atom:hn @atom:nq @bond:cx-nk @atom:cx @atom:nk @bond:c3-nk @atom:c3 @atom:nk @bond:cy-nl @atom:cy @atom:nl @bond:ca-nn @atom:ca @atom:nn @bond:cx-ni @atom:cx @atom:ni @bond:cv-sq @atom:cv @atom:sq @bond:np-py @atom:np @atom:py @bond:cx-nj @atom:cx @atom:nj @bond:nq-p5 @atom:nq @atom:p5 @bond:hn-nj @atom:hn @atom:nj @bond:c2-nm @atom:c2 @atom:nm @bond:ca-nj @atom:ca @atom:nj @bond:c-ni @atom:c @atom:ni @bond:cy-n2 @atom:cy @atom:n2 @bond:op-p5 @atom:op @atom:p5 @bond:cx-sp @atom:cx @atom:sp @bond:hn-nl @atom:hn @atom:nl @bond:nn-p5 @atom:nn @atom:p5 @bond:nj-p5 @atom:nj @atom:p5 @bond:cc-sq @atom:cc @atom:sq @bond:c2-cv @atom:c2 @atom:cv @bond:c1-cy @atom:c1 @atom:cy @bond:cy-i @atom:cy @atom:i @bond:oq-p5 @atom:oq @atom:p5 @bond:cy-py @atom:cy @atom:py @bond:nj-os @atom:nj @atom:os @bond:op-op @atom:op @atom:op @bond:cy-p5 @atom:cy @atom:p5 @bond:cy-sx @atom:cy @atom:sx @bond:cx-i @atom:cx @atom:i @bond:cx-no @atom:cx @atom:no @bond:ce-cu @atom:ce @atom:cu @bond:np-sy @atom:np @atom:sy @bond:cl-nj @atom:cl @atom:nj @bond:np-s6 @atom:np @atom:s6 @bond:np-op @atom:np @atom:op @bond:cl-np @atom:cl @atom:np @bond:cx-p5 @atom:cx @atom:p5 @bond:cl-cv @atom:cl @atom:cv @bond:cv-nh @atom:cv @atom:nh @bond:nq-s4 @atom:nq @atom:s4 @bond:c3-nl @atom:c3 @atom:nl @bond:np-p3 @atom:np @atom:p3 @bond:cu-f @atom:cu @atom:f @bond:c-sq @atom:c @atom:sq @bond:cu-os @atom:cu @atom:os @bond:cy-sh @atom:cy @atom:sh @bond:cv-oq @atom:cv @atom:oq @bond:cu-cv @atom:cu @atom:cv @bond:c1-nj @atom:c1 @atom:nj @bond:cu-ne @atom:cu @atom:ne @bond:cu-op @atom:cu @atom:op @bond:s6-sp @atom:s6 @atom:sp @bond:sp-sp @atom:sp @atom:sp @bond:cv-ne @atom:cv @atom:ne @bond:op-s6 @atom:op @atom:s6 @bond:op-sp @atom:op @atom:sp @bond:c1-cv @atom:c1 @atom:cv @bond:n2-nj @atom:n2 @atom:nj @bond:nq-nq @atom:nq @atom:nq @bond:cv-p3 @atom:cv @atom:p3 @bond:cv-p5 @atom:cv @atom:p5 @bond:np-os @atom:np @atom:os @bond:nj-nq @atom:nj @atom:nq @bond:no-nq @atom:no @atom:nq @bond:cy-sy @atom:cy @atom:sy @bond:ce-nm @atom:ce @atom:nm @bond:cv-os @atom:cv @atom:os @bond:cy-n1 @atom:cy @atom:n1 @bond:c-op @atom:c @atom:op @bond:cv-n2 @atom:cv @atom:n2 @bond:cx-oq @atom:cx @atom:oq @bond:cx-n1 @atom:cx @atom:n1 } # (end of Bonds By Type) write_once("In Settings") { angle_coeff @angle:hw-ow-hw harmonic 100.0 104.52 # AMBER 1 angle_coeff @angle:hw-hw-ow harmonic 0.0 127.74 # AMBER 1 angle_coeff @angle:br-c1-br harmonic 57.8 180.00 # Guess 0 angle_coeff @angle:br-c1-c1 harmonic 54.9 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-c1 harmonic 63.5 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-c2 harmonic 60.5 180.00 # SOURCE3 2 angle_coeff @angle:c1-c1-c3 harmonic 56.2 178.51 # SOURCE4_SOURCE5 618 0.7369 angle_coeff @angle:c1-c1-ca harmonic 56.7 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-cl harmonic 51.3 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-f harmonic 60.6 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-ha harmonic 44.3 179.11 # SOURCE3_SOURCE5 219 0.5885 angle_coeff @angle:c1-c1-hc harmonic 44.3 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-i harmonic 49.9 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-n1 harmonic 66.2 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-n2 harmonic 65.1 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-n3 harmonic 60.8 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-n4 harmonic 58.8 179.56 # SOURCE3 3 0.3096 angle_coeff @angle:c1-c1-n harmonic 61.8 177.18 # SOURCE3 1 angle_coeff @angle:c1-c1-na harmonic 60.9 176.75 # SOURCE3 8 2.9328 angle_coeff @angle:c1-c1-nh harmonic 61.1 179.27 # SOURCE3 3 0.2357 angle_coeff @angle:c1-c1-no harmonic 59.1 180.00 # SOURCE3 3 angle_coeff @angle:c1-c1-o harmonic 66.1 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-oh harmonic 62.4 176.65 # SOURCE3 1 angle_coeff @angle:c1-c1-os harmonic 62.5 176.93 # SOURCE3_SOURCE5 5 1.1927 angle_coeff @angle:c1-c1-p2 harmonic 65.2 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-p3 harmonic 66.4 169.63 # SOURCE3 2 angle_coeff @angle:c1-c1-p4 harmonic 64.5 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-p5 harmonic 66.5 176.17 # SOURCE3 2 angle_coeff @angle:c1-c1-s4 harmonic 54.1 167.47 # SOURCE3 2 angle_coeff @angle:c1-c1-s6 harmonic 53.7 174.38 # SOURCE3 2 angle_coeff @angle:c1-c1-s harmonic 56.4 179.97 # SOURCE3 1 angle_coeff @angle:c1-c1-sh harmonic 54.1 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-ss harmonic 54.5 175.60 # SOURCE3_SOURCE5 19 1.3679 angle_coeff @angle:c2-c1-c2 harmonic 58.3 179.37 # SOURCE3_SOURCE5 14 0.3391 angle_coeff @angle:c2-c1-ce harmonic 58.2 179.05 # SOURCE4_SOURCE5 15 0.4210 angle_coeff @angle:c2-c1-n1 harmonic 62.9 180.00 # HF/6-31G* 1 angle_coeff @angle:c2-c1-o harmonic 62.9 179.50 # SOURCE2 1 angle_coeff @angle:c2-c1-s2 harmonic 56.7 172.98 # SOURCE3 1 angle_coeff @angle:c3-c1-c3 harmonic 51.9 180.00 # Guess 0 angle_coeff @angle:c3-c1-cg harmonic 56.0 178.43 # SOURCE4_SOURCE5 134 0.5502 angle_coeff @angle:c3-c1-n1 harmonic 58.0 178.58 # SOURCE4_SOURCE5 245 0.5409 angle_coeff @angle:ca-c1-ca harmonic 52.8 180.00 # Guess 0 angle_coeff @angle:c-c1-c1 harmonic 56.1 180.00 # SOURCE3 1 angle_coeff @angle:cg-c1-ha harmonic 43.9 178.83 # SOURCE3_SOURCE5 60 1.1251 angle_coeff @angle:ch-c1-ha harmonic 43.9 178.83 # SOURCE3_SOURCE5 38 0.3321 angle_coeff @angle:cl-c1-cl harmonic 46.6 180.00 # Guess 0 angle_coeff @angle:f-c1-f harmonic 58.2 180.00 # Guess 0 angle_coeff @angle:i-c1-i harmonic 53.4 180.00 # Guess 0 angle_coeff @angle:n1-c1-n1 harmonic 92.0 102.01 # SOURCE3 1 angle_coeff @angle:n1-c1-n3 harmonic 63.8 176.01 # SOURCE2_SOURCE5 5 0.1498 angle_coeff @angle:n1-c1-nh harmonic 63.7 177.65 # SOURCE4_SOURCE5 18 0.7845 angle_coeff @angle:n1-c1-os harmonic 64.7 178.59 # SOURCE3 1 angle_coeff @angle:n1-c1-p3 harmonic 67.7 171.20 # SOURCE2 1 angle_coeff @angle:n1-c1-ss harmonic 55.6 177.47 # SOURCE3_SOURCE5 15 0.7211 angle_coeff @angle:n2-c1-n2 harmonic 66.7 180.00 # Guess 0 angle_coeff @angle:n2-c1-o harmonic 69.2 172.73 # SOURCE3_SOURCE5 10 0.3647 angle_coeff @angle:n2-c1-s harmonic 58.4 175.91 # SOURCE4_SOURCE5 29 0.2046 angle_coeff @angle:n3-c1-n3 harmonic 59.2 180.00 # Guess 0 angle_coeff @angle:n4-c1-n4 harmonic 56.4 180.00 # Guess 0 angle_coeff @angle:na-c1-na harmonic 58.6 180.00 # Guess 0 angle_coeff @angle:ne-c1-o harmonic 69.1 172.33 # SOURCE3 1 angle_coeff @angle:ne-c1-s harmonic 58.4 175.82 # SOURCE4_SOURCE5 23 0.2168 angle_coeff @angle:nf-c1-o harmonic 69.1 172.33 # SOURCE3 1 angle_coeff @angle:nh-c1-nh harmonic 59.5 180.00 # Guess 0 angle_coeff @angle:n-c1-n harmonic 60.0 180.00 # Guess 0 angle_coeff @angle:no-c1-no harmonic 56.8 180.00 # Guess 0 angle_coeff @angle:oh-c1-oh harmonic 60.9 180.00 # Guess 0 angle_coeff @angle:o-c1-o harmonic 68.9 180.00 # Guess 0 angle_coeff @angle:os-c1-os harmonic 61.3 180.00 # Guess 0 angle_coeff @angle:p2-c1-p2 harmonic 80.6 180.00 # Guess 0 angle_coeff @angle:p3-c1-p3 harmonic 79.7 180.00 # Guess 0 angle_coeff @angle:p4-c1-p4 harmonic 79.7 180.00 # Guess 0 angle_coeff @angle:p5-c1-p5 harmonic 81.4 180.00 # Guess 0 angle_coeff @angle:s2-c1-s2 harmonic 55.8 180.00 # Guess 0 angle_coeff @angle:s4-c1-s4 harmonic 51.0 180.00 # Guess 0 angle_coeff @angle:s6-c1-s6 harmonic 51.7 180.00 # Guess 0 angle_coeff @angle:sh-c1-sh harmonic 53.0 180.00 # Guess 0 angle_coeff @angle:s-c1-s harmonic 55.5 180.00 # Guess 0 angle_coeff @angle:ss-c1-ss harmonic 52.7 180.00 # Guess 0 angle_coeff @angle:br-c2-br harmonic 68.2 115.06 # SOURCE3 1 angle_coeff @angle:br-c2-c2 harmonic 63.1 121.03 # SOURCE4_SOURCE5 18 0.8426 angle_coeff @angle:br-c2-c3 harmonic 63.4 115.32 # SOURCE4_SOURCE5 18 0.6855 angle_coeff @angle:br-c2-ce harmonic 62.9 121.53 # SOURCE4_SOURCE5 18 0.7036 angle_coeff @angle:br-c2-h4 harmonic 42.8 113.73 # SOURCE4_SOURCE5 17 0.5888 angle_coeff @angle:br-c2-ha harmonic 42.9 113.28 # SOURCE3 1 angle_coeff @angle:c1-c2-c1 harmonic 72.3 116.77 # SOURCE3 1 angle_coeff @angle:c1-c2-c2 harmonic 70.1 121.62 # SOURCE3 1 angle_coeff @angle:c1-c2-c3 harmonic 64.2 124.90 # SOURCE4_SOURCE5 44 0.7045 angle_coeff @angle:c1-c2-f harmonic 68.0 124.90 # SOURCE2 1 angle_coeff @angle:c1-c2-ha harmonic 50.6 120.42 # SOURCE3_SOURCE5 30 0.4602 angle_coeff @angle:c2-c2-c2 harmonic 69.3 121.81 # SOURCE3 10 0.3843 angle_coeff @angle:c2-c2-c3 harmonic 64.1 123.63 # SOURCE3_SOURCE5 4623 2.2803 angle_coeff @angle:c2-c2-ca harmonic 69.4 117.00 # SOURCE3 1 angle_coeff @angle:c2-c2-cc harmonic 70.0 117.21 # SOURCE3 2 0.3418 angle_coeff @angle:c2-c2-cd harmonic 70.0 117.21 # SOURCE3 2 angle_coeff @angle:c2-c2-cl harmonic 58.0 123.11 # SOURCE4_SOURCE5 103 1.0574 angle_coeff @angle:c2-c2-cx harmonic 64.4 124.81 # 5/2017 39 1.8529 angle_coeff @angle:c2-c2-cy harmonic 65.4 118.44 # 5/2017 11 1.7549 angle_coeff @angle:c2-c2-f harmonic 67.9 122.87 # SOURCE4_SOURCE5 37 0.6494 angle_coeff @angle:c2-c2-h4 harmonic 49.4 122.67 # SOURCE4_SOURCE5 266 1.3387 angle_coeff @angle:c2-c2-ha harmonic 49.9 120.43 # SOURCE3_SOURCE5 3764 1.3300 angle_coeff @angle:c2-c2-hc harmonic 50.0 119.70 # SOURCE3 1 angle_coeff @angle:c2-c2-hx harmonic 48.7 126.45 # SOURCE3 3 0.0219 angle_coeff @angle:c2-c2-i harmonic 55.8 121.03 # SOURCE3 2 angle_coeff @angle:c2-c2-n1 harmonic 71.4 122.98 # HF/6-31G* 1 angle_coeff @angle:c2-c2-n2 harmonic 71.2 126.01 # SOURCE3 1 angle_coeff @angle:c2-c2-n3 harmonic 70.1 124.55 # SOURCE3 1 angle_coeff @angle:c2-c2-n4 harmonic 66.1 121.52 # SOURCE3 5 1.2656 angle_coeff @angle:c2-c2-n harmonic 68.7 123.67 # SOURCE4_SOURCE5 48 1.8326 angle_coeff @angle:c2-c2-na harmonic 69.1 121.94 # SOURCE3_SOURCE5 35 5.4059 angle_coeff @angle:c2-c2-nh harmonic 68.7 124.99 # SOURCE3 7 0.9929 angle_coeff @angle:c2-c2-no harmonic 67.4 123.46 # SOURCE4_SOURCE5 26 1.6311 angle_coeff @angle:c2-c2-o harmonic 71.6 130.89 # SOURCE3 2 0.0201 angle_coeff @angle:c2-c2-oh harmonic 71.2 122.17 # SOURCE4_SOURCE5 18 1.1206 angle_coeff @angle:c2-c2-os harmonic 70.7 121.87 # SOURCE4_SOURCE5 114 1.6810 angle_coeff @angle:c2-c2-p2 harmonic 84.6 115.10 # SOURCE3 1 angle_coeff @angle:c2-c2-p3 harmonic 75.1 124.83 # SOURCE3 5 2.1222 angle_coeff @angle:c2-c2-p4 harmonic 77.2 119.76 # SOURCE3 1 angle_coeff @angle:c2-c2-p5 harmonic 73.8 125.97 # SOURCE3 1 angle_coeff @angle:c2-c2-s4 harmonic 62.8 119.84 # SOURCE3 1 angle_coeff @angle:c2-c2-s6 harmonic 62.7 120.01 # SOURCE3 1 angle_coeff @angle:c2-c2-s harmonic 61.2 129.37 # SOURCE3 2 angle_coeff @angle:c2-c2-sh harmonic 60.6 125.70 # SOURCE3 3 1.3390 angle_coeff @angle:c2-c2-ss harmonic 62.8 122.35 # SOURCE4_SOURCE5 54 2.2017 angle_coeff @angle:c3-c2-c3 harmonic 62.9 115.65 # SOURCE3_SOURCE5 1743 1.5647 angle_coeff @angle:c3-c2-cc harmonic 63.2 125.19 # CORR_SOURCE5 50 1.5929 angle_coeff @angle:c3-c2-cd harmonic 63.2 125.19 # CORR_SOURCE5 50 1.5929 angle_coeff @angle:c3-c2-ce harmonic 64.0 123.15 # CORR_SOURCE5 2644 2.0746 angle_coeff @angle:c3-c2-cf harmonic 64.0 123.15 # CORR_SOURCE5 2644 2.0746 angle_coeff @angle:c3-c2-h4 harmonic 45.3 119.02 # SOURCE4_SOURCE5 63 1.6077 angle_coeff @angle:c3-c2-ha harmonic 45.9 115.68 # SOURCE3_SOURCE5 3991 1.1961 angle_coeff @angle:c3-c2-hc harmonic 45.1 120.00 # SOURCE3 1 angle_coeff @angle:c3-c2-n2 harmonic 66.5 123.43 # SOURCE4_SOURCE5 388 2.3609 angle_coeff @angle:c3-c2-n harmonic 66.9 114.80 # SOURCE4 12 1.8112 angle_coeff @angle:c3-c2-na harmonic 66.2 117.20 # SOURCE3_SOURCE5 5 0.8937 angle_coeff @angle:c3-c2-ne harmonic 67.1 120.71 # SOURCE3_SOURCE5 11 0.9157 angle_coeff @angle:c3-c2-nf harmonic 67.1 120.71 # SOURCE3_SOURCE5 7 1.3134 angle_coeff @angle:c3-c2-nh harmonic 66.7 116.21 # SOURCE3_SOURCE5 339 2.4814 angle_coeff @angle:c3-c2-o harmonic 67.9 122.82 # SOURCE4_SOURCE5 12 1.1220 angle_coeff @angle:c3-c2-oh harmonic 68.3 115.16 # SOURCE4_SOURCE5 90 2.0675 angle_coeff @angle:c3-c2-os harmonic 68.7 112.80 # SOURCE4_SOURCE5 148 2.4217 angle_coeff @angle:c3-c2-p2 harmonic 79.0 122.74 # SOURCE3 2 angle_coeff @angle:c3-c2-s harmonic 62.8 115.44 # SOURCE3 2 0.0115 angle_coeff @angle:c3-c2-ss harmonic 61.6 119.66 # SOURCE4_SOURCE5 137 2.1299 angle_coeff @angle:ca-c2-ca harmonic 67.9 117.88 # SOURCE3 1 angle_coeff @angle:ca-c2-hc harmonic 47.9 123.30 # SOURCE3 1 angle_coeff @angle:c-c2-c2 harmonic 67.7 120.70 # SOURCE3 1 angle_coeff @angle:c-c2-c3 harmonic 63.8 119.70 # SOURCE3 1 angle_coeff @angle:c-c2-c harmonic 66.6 118.88 # SOURCE3 1 angle_coeff @angle:cc-c2-h4 harmonic 49.3 119.85 # SOURCE4_SOURCE5 23 0.5829 angle_coeff @angle:cc-c2-ha harmonic 49.5 118.75 # SOURCE3_SOURCE5 72 1.1667 angle_coeff @angle:cc-c2-nh harmonic 68.6 123.12 # SOURCE4_SOURCE5 27 1.0384 angle_coeff @angle:cc-c2-o harmonic 72.8 123.59 # SOURCE4_SOURCE5 12 0.0560 angle_coeff @angle:cd-c2-ha harmonic 49.5 118.75 # SOURCE3_SOURCE5 72 1.1667 angle_coeff @angle:ce-c2-cl harmonic 57.9 123.47 # SOURCE4_SOURCE5 41 0.8440 angle_coeff @angle:ce-c2-h4 harmonic 49.1 122.31 # SOURCE4_SOURCE5 220 1.5462 angle_coeff @angle:ce-c2-ha harmonic 49.5 120.45 # SOURCE3_SOURCE5 2139 1.1520 angle_coeff @angle:ce-c2-na harmonic 68.2 124.17 # SOURCE4_SOURCE5 12 1.9766 angle_coeff @angle:ce-c2-nh harmonic 69.6 120.71 # SOURCE4_SOURCE5 243 2.3407 angle_coeff @angle:ce-c2-no harmonic 68.2 119.65 # SOURCE4_SOURCE5 10 0.9817 angle_coeff @angle:ce-c2-o harmonic 73.3 123.37 # SOURCE4_SOURCE5 14 0.7592 angle_coeff @angle:ce-c2-oh harmonic 70.6 123.13 # SOURCE4_SOURCE5 104 1.7734 angle_coeff @angle:ce-c2-os harmonic 70.1 122.80 # SOURCE4_SOURCE5 149 2.3406 angle_coeff @angle:cf-c2-ha harmonic 49.5 120.45 # SOURCE3_SOURCE5 2017 1.1895 angle_coeff @angle:c-c2-ha harmonic 47.7 121.33 # SOURCE3 4 0.2462 angle_coeff @angle:c-c2-hc harmonic 48.0 119.70 # SOURCE3 1 angle_coeff @angle:cl-c2-cl harmonic 55.1 114.34 # SOURCE4_SOURCE5 29 0.6417 angle_coeff @angle:cl-c2-h4 harmonic 40.6 113.54 # SOURCE4_SOURCE5 33 0.7337 angle_coeff @angle:cl-c2-ha harmonic 40.6 113.20 # SOURCE3 1 angle_coeff @angle:cx-c2-ha harmonic 46.5 116.23 # 5/2017 49 1.0274 angle_coeff @angle:f-c2-f harmonic 70.1 111.64 # SOURCE2_SOURCE5 12 0.8567 angle_coeff @angle:f-c2-ha harmonic 51.3 110.00 # SOURCE2 1 angle_coeff @angle:h4-c2-n2 harmonic 52.5 120.99 # SOURCE4_SOURCE5 77 1.9305 angle_coeff @angle:h4-c2-n harmonic 50.7 113.44 # SOURCE4_SOURCE5 78 1.0580 angle_coeff @angle:h4-c2-na harmonic 50.8 112.97 # SOURCE4_SOURCE5 27 0.6876 angle_coeff @angle:h4-c2-ne harmonic 52.5 119.51 # SOURCE4_SOURCE5 52 1.6395 angle_coeff @angle:h4-c2-nh harmonic 50.7 115.08 # SOURCE4_SOURCE5 109 1.1974 angle_coeff @angle:h4-c2-no harmonic 49.3 113.38 # SOURCE4_SOURCE5 20 0.1373 angle_coeff @angle:h4-c2-os harmonic 52.1 113.73 # SOURCE3_SOURCE5 89 1.3113 angle_coeff @angle:h4-c2-ss harmonic 43.2 116.67 # SOURCE3_SOURCE5 49 1.4612 angle_coeff @angle:h5-c2-n2 harmonic 52.3 121.70 # SOURCE4_SOURCE5 71 2.1538 angle_coeff @angle:h5-c2-na harmonic 47.9 126.39 # SOURCE3 4 0.3299 angle_coeff @angle:h5-c2-ne harmonic 52.4 119.85 # SOURCE4_SOURCE5 44 1.3576 angle_coeff @angle:h5-c2-nh harmonic 50.9 113.91 # SOURCE4_SOURCE5 119 0.8516 angle_coeff @angle:ha-c2-ha harmonic 38.1 116.90 # SOURCE3_SOURCE5 1456 0.6313 angle_coeff @angle:ha-c2-n1 harmonic 51.8 120.76 # SOURCE3 8 0.6632 angle_coeff @angle:ha-c2-n2 harmonic 52.6 120.54 # SOURCE3 92 1.4571 angle_coeff @angle:ha-c2-n3 harmonic 52.4 113.54 # SOURCE3 1 angle_coeff @angle:ha-c2-n harmonic 50.7 113.40 # SOURCE3 4 1.2182 angle_coeff @angle:ha-c2-na harmonic 50.9 112.42 # SOURCE3 8 0.6507 angle_coeff @angle:ha-c2-ne harmonic 52.1 121.18 # SOURCE3 68 0.6824 angle_coeff @angle:ha-c2-nf harmonic 52.1 121.18 # SOURCE3 68 angle_coeff @angle:ha-c2-nh harmonic 50.3 116.68 # SOURCE3 13 2.5734 angle_coeff @angle:ha-c2-no harmonic 49.6 112.14 # SOURCE3 2 0.0264 angle_coeff @angle:ha-c2-o harmonic 55.3 117.23 # SOURCE3 2 0.0201 angle_coeff @angle:ha-c2-oh harmonic 52.2 116.18 # SOURCE3 2 angle_coeff @angle:ha-c2-os harmonic 52.3 112.69 # SOURCE3 13 2.5851 angle_coeff @angle:ha-c2-p2 harmonic 55.8 121.48 # SOURCE3 122 0.4329 angle_coeff @angle:ha-c2-p3 harmonic 52.0 114.31 # SOURCE3 3 angle_coeff @angle:ha-c2-p4 harmonic 51.6 117.86 # SOURCE3 1 angle_coeff @angle:ha-c2-p5 harmonic 50.8 116.00 # SOURCE3_SOURCE5 6 0.1220 angle_coeff @angle:ha-c2-pe harmonic 55.1 121.40 # SOURCE3_SOURCE5 119 0.8904 angle_coeff @angle:ha-c2-pf harmonic 55.1 121.40 # SOURCE3_SOURCE5 15 1.6416 angle_coeff @angle:ha-c2-s2 harmonic 46.2 118.74 # SOURCE3 2 angle_coeff @angle:ha-c2-s4 harmonic 42.8 115.30 # SOURCE3 2 angle_coeff @angle:ha-c2-s harmonic 43.4 115.70 # SOURCE3 2 angle_coeff @angle:ha-c2-s6 harmonic 42.6 116.60 # SOURCE3 2 angle_coeff @angle:ha-c2-sh harmonic 42.9 111.74 # SOURCE3 1 angle_coeff @angle:ha-c2-ss harmonic 43.2 116.72 # SOURCE3 7 2.7543 angle_coeff @angle:hc-c2-hc harmonic 37.8 118.92 # SOURCE3 1 angle_coeff @angle:hc-c2-n2 harmonic 52.6 120.40 # SOURCE3 1 angle_coeff @angle:hc-c2-n harmonic 50.6 114.04 # SOURCE3 1 angle_coeff @angle:hc-c2-na harmonic 49.4 119.10 # SOURCE3 1 angle_coeff @angle:hc-c2-nh harmonic 51.1 113.36 # SOURCE3 1 angle_coeff @angle:hc-c2-no harmonic 49.6 112.12 # SOURCE3 1 angle_coeff @angle:hc-c2-oh harmonic 52.2 116.22 # SOURCE3 1 angle_coeff @angle:hc-c2-os harmonic 51.6 116.11 # SOURCE3 1 angle_coeff @angle:hc-c2-p3 harmonic 51.4 117.19 # SOURCE3 1 angle_coeff @angle:hc-c2-p5 harmonic 50.0 119.58 # SOURCE3 1 angle_coeff @angle:hc-c2-s4 harmonic 42.7 116.12 # SOURCE3 1 angle_coeff @angle:hc-c2-s6 harmonic 42.8 115.45 # SOURCE3 1 angle_coeff @angle:hc-c2-sh harmonic 42.2 115.63 # SOURCE3 1 angle_coeff @angle:hc-c2-ss harmonic 43.4 115.62 # SOURCE3 1 angle_coeff @angle:hx-c2-n4 harmonic 47.5 113.03 # SOURCE3 3 0.3873 angle_coeff @angle:i-c2-i harmonic 60.5 117.94 # SOURCE3 1 angle_coeff @angle:n1-c2-n1 harmonic 73.6 124.15 # HF/6-31G* 1 angle_coeff @angle:n2-c2-n2 harmonic 78.3 113.82 # SOURCE3 1 angle_coeff @angle:n2-c2-n4 harmonic 71.2 112.97 # SOURCE4_SOURCE5 13 0.4034 angle_coeff @angle:n2-c2-na harmonic 71.5 123.62 # SOURCE3 1 angle_coeff @angle:n2-c2-nh harmonic 71.8 124.27 # SOURCE3 12 2.4114 angle_coeff @angle:n2-c2-oh harmonic 74.4 122.08 # SOURCE3 1 angle_coeff @angle:n2-c2-os harmonic 74.4 119.78 # SOURCE4_SOURCE5 55 1.3881 angle_coeff @angle:n2-c2-ss harmonic 62.9 129.77 # SOURCE3 1 angle_coeff @angle:n3-c2-n3 harmonic 73.5 118.47 # SOURCE3 1 angle_coeff @angle:n4-c2-n4 harmonic 66.3 113.93 # SOURCE3 1 angle_coeff @angle:n4-c2-ss harmonic 64.0 116.27 # SOURCE4_SOURCE5 14 2.4226 angle_coeff @angle:na-c2-na harmonic 73.1 109.33 # SOURCE3 3 3.0187 angle_coeff @angle:ne-c2-nh harmonic 71.8 123.46 # CORR_SOURCE5 241 2.3941 angle_coeff @angle:ne-c2-os harmonic 74.5 118.76 # SOURCE4 5 0.3382 angle_coeff @angle:ne-c2-ss harmonic 65.2 120.51 # SOURCE4_SOURCE5 32 2.1160 angle_coeff @angle:nf-c2-nh harmonic 71.8 123.46 # CORR_SOURCE5 241 2.3941 angle_coeff @angle:nh-c2-nh harmonic 72.7 112.82 # SOURCE4_SOURCE5 689 1.9577 angle_coeff @angle:nh-c2-oh harmonic 73.0 117.11 # SOURCE4_SOURCE5 15 0.8639 angle_coeff @angle:nh-c2-os harmonic 73.4 114.30 # SOURCE4_SOURCE5 50 1.3395 angle_coeff @angle:nh-c2-ss harmonic 66.9 111.55 # SOURCE4 37 1.1778 angle_coeff @angle:n-c2-n2 harmonic 71.8 122.82 # SOURCE3_SOURCE5 46 2.2661 angle_coeff @angle:n-c2-n harmonic 71.9 113.23 # SOURCE3 1 angle_coeff @angle:n-c2-na harmonic 74.5 105.42 # SOURCE3 1 angle_coeff @angle:n-c2-ne harmonic 70.9 125.34 # SOURCE4_SOURCE5 25 1.6082 angle_coeff @angle:n-c2-nh harmonic 73.5 109.35 # SOURCE4_SOURCE5 61 1.6924 angle_coeff @angle:no-c2-no harmonic 69.3 113.90 # SOURCE3 1 angle_coeff @angle:n-c2-ss harmonic 66.9 111.19 # SOURCE4_SOURCE5 24 0.6195 angle_coeff @angle:oh-c2-oh harmonic 75.7 114.33 # SOURCE3 1 angle_coeff @angle:o-c2-o harmonic 80.2 121.69 # SOURCE3 1 angle_coeff @angle:o-c2-oh harmonic 76.5 121.23 # SOURCE4_SOURCE5 12 0.0958 angle_coeff @angle:o-c2-s harmonic 64.2 127.68 # SOURCE3 2 0.0547 angle_coeff @angle:os-c2-os harmonic 74.3 115.05 # SOURCE3_SOURCE5 6 1.2203 angle_coeff @angle:p2-c2-p2 harmonic 100.7 129.80 # SOURCE3 1 angle_coeff @angle:p3-c2-p3 harmonic 97.1 115.54 # SOURCE3 1 angle_coeff @angle:p5-c2-p5 harmonic 93.1 121.85 # SOURCE3 1 angle_coeff @angle:s4-c2-s4 harmonic 61.9 120.32 # SOURCE3 1 angle_coeff @angle:s4-c2-s6 harmonic 62.0 119.95 # SOURCE3 1 angle_coeff @angle:s6-c2-s6 harmonic 62.0 119.97 # SOURCE3 1 angle_coeff @angle:sh-c2-sh harmonic 63.8 110.48 # SOURCE3 1 angle_coeff @angle:sh-c2-ss harmonic 62.6 117.82 # SOURCE3 1 angle_coeff @angle:s-c2-s harmonic 62.5 121.67 # SOURCE3 1 angle_coeff @angle:ss-c2-ss harmonic 63.8 116.40 # SOURCE3_SOURCE5 22 2.3993 angle_coeff @angle:br-c3-br harmonic 66.8 109.74 # SOURCE4_SOURCE5 24 0.9971 angle_coeff @angle:br-c3-c1 harmonic 62.5 111.80 # SOURCE2 3 0.2160 angle_coeff @angle:br-c3-c3 harmonic 62.5 110.01 # SOURCE3_SOURCE5 216 1.1568 angle_coeff @angle:br-c3-c harmonic 62.9 108.92 # SOURCE4_SOURCE5 35 2.3703 angle_coeff @angle:br-c3-h1 harmonic 42.4 105.07 # SOURCE3_SOURCE5 175 0.8275 angle_coeff @angle:br-c3-h2 harmonic 42.1 106.80 # SOURCE4_SOURCE5 25 0.8044 angle_coeff @angle:br-c3-hc harmonic 42.1 106.50 # SOURCE3 1 angle_coeff @angle:c1-c3-c1 harmonic 66.3 110.11 # SOURCE2_SOURCE5 11 0.3454 angle_coeff @angle:c1-c3-c2 harmonic 65.1 110.92 # SOURCE4_SOURCE5 35 0.5903 angle_coeff @angle:c1-c3-c3 harmonic 64.2 111.71 # SOURCE4_SOURCE5 624 1.1320 angle_coeff @angle:c1-c3-ca harmonic 65.0 110.89 # SOURCE4_SOURCE5 78 1.1306 angle_coeff @angle:c1-c3-cc harmonic 64.3 114.19 # CORR_SOURCE5 15 0.1283 angle_coeff @angle:c1-c3-cd harmonic 64.3 114.19 # CORR_SOURCE5 15 0.1283 angle_coeff @angle:c1-c3-cl harmonic 58.1 110.63 # SOURCE2 3 1.2257 angle_coeff @angle:c1-c3-h1 harmonic 48.4 109.24 # SOURCE4_SOURCE5 436 0.5758 angle_coeff @angle:c1-c3-hc harmonic 48.4 109.41 # SOURCE3_SOURCE5 495 0.5104 angle_coeff @angle:c1-c3-hx harmonic 47.8 112.04 # SOURCE4_SOURCE5 52 0.3815 angle_coeff @angle:c1-c3-n3 harmonic 67.2 112.73 # SOURCE4_SOURCE5 99 0.7675 angle_coeff @angle:c1-c3-n4 harmonic 66.3 112.06 # SOURCE4_SOURCE5 25 0.5395 angle_coeff @angle:c1-c3-n harmonic 67.3 112.38 # SOURCE4_SOURCE5 55 0.9540 angle_coeff @angle:c1-c3-nh harmonic 67.2 112.57 # SOURCE4_SOURCE5 21 0.9525 angle_coeff @angle:c1-c3-oh harmonic 69.5 109.44 # SOURCE4_SOURCE5 127 0.9878 angle_coeff @angle:c1-c3-os harmonic 69.5 109.00 # SOURCE4_SOURCE5 87 0.9531 angle_coeff @angle:c2-c3-c2 harmonic 63.9 112.00 # SOURCE4_SOURCE5 453 0.8153 angle_coeff @angle:c2-c3-c3 harmonic 63.4 111.56 # SOURCE4_SOURCE5 9345 1.7373 angle_coeff @angle:c2-c3-ca harmonic 63.6 112.49 # SOURCE4_SOURCE5 475 1.6791 angle_coeff @angle:c2-c3-cc harmonic 64.1 111.91 # CORR_SOURCE5 65 1.7402 angle_coeff @angle:c2-c3-cd harmonic 64.1 111.91 # CORR_SOURCE5 65 1.7402 angle_coeff @angle:c2-c3-ce harmonic 63.8 111.81 # CORR_SOURCE5 85 1.8411 angle_coeff @angle:c2-c3-cf harmonic 63.8 111.81 # CORR_SOURCE5 85 1.8411 angle_coeff @angle:c2-c3-cl harmonic 57.7 110.51 # SOURCE4_SOURCE5 60 1.4762 angle_coeff @angle:c2-c3-cx harmonic 63.6 112.17 # 5/2017 59 1.2898 angle_coeff @angle:c2-c3-cy harmonic 66.5 101.79 # 5/2017 106 1.1242 angle_coeff @angle:c2-c3-f harmonic 66.4 110.76 # SOURCE4_SOURCE5 69 0.5776 angle_coeff @angle:c2-c3-h1 harmonic 47.1 109.96 # SOURCE3_SOURCE5 2169 0.9645 angle_coeff @angle:c2-c3-h2 harmonic 46.7 111.69 # SOURCE4_SOURCE5 49 0.9061 angle_coeff @angle:c2-c3-hc harmonic 47.0 110.36 # SOURCE3_SOURCE5 11033 0.8531 angle_coeff @angle:c2-c3-hx harmonic 46.8 111.34 # SOURCE4_SOURCE5 56 0.8089 angle_coeff @angle:c2-c3-n2 harmonic 67.4 108.72 # SOURCE4_SOURCE5 36 1.3485 angle_coeff @angle:c2-c3-n3 harmonic 66.6 111.42 # SOURCE4_SOURCE5 447 1.5436 angle_coeff @angle:c2-c3-n harmonic 66.7 111.29 # SOURCE4_SOURCE5 180 1.8899 angle_coeff @angle:c2-c3-na harmonic 66.1 113.27 # SOURCE4_SOURCE5 78 1.2929 angle_coeff @angle:c2-c3-nh harmonic 66.9 110.41 # SOURCE4_SOURCE5 134 1.7670 angle_coeff @angle:c2-c3-oh harmonic 68.2 110.35 # SOURCE4_SOURCE5 793 1.4429 angle_coeff @angle:c2-c3-os harmonic 68.5 108.56 # SOURCE4_SOURCE5 763 1.7474 angle_coeff @angle:c2-c3-s4 harmonic 61.9 109.89 # SOURCE4_SOURCE5 19 0.8365 angle_coeff @angle:c2-c3-ss harmonic 63.1 104.97 # SOURCE3 2 2.2248 angle_coeff @angle:c3-c3-c3 harmonic 62.9 111.51 # SOURCE3_SOURCE5 61999 1.8007 angle_coeff @angle:c3-c3-ca harmonic 63.1 112.07 # SOURCE4_SOURCE5 11982 1.5875 angle_coeff @angle:c3-c3-cc harmonic 63.5 111.93 # CORR_SOURCE5 2280 1.5614 angle_coeff @angle:c3-c3-cd harmonic 63.5 111.93 # CORR_SOURCE5 2280 1.5614 angle_coeff @angle:c3-c3-ce harmonic 63.5 110.92 # CORR_SOURCE5 1159 1.8552 angle_coeff @angle:c3-c3-cf harmonic 63.5 110.92 # CORR_SOURCE5 1159 1.8552 angle_coeff @angle:c3-c3-cl harmonic 57.4 110.41 # SOURCE3_SOURCE5 824 0.9824 angle_coeff @angle:c3-c3-cx harmonic 63.2 111.36 # 5/2017 561 2.5219 angle_coeff @angle:c3-c3-cy harmonic 62.7 112.43 # 5/2017 317 1.3511 angle_coeff @angle:c3-c3-f harmonic 66.1 109.24 # SOURCE3_SOURCE5 785 1.1106 angle_coeff @angle:c3-c3-h1 harmonic 46.4 109.56 # SOURCE3_SOURCE5 55294 0.8125 angle_coeff @angle:c3-c3-h2 harmonic 46.2 110.22 # SOURCE3_SOURCE5 1083 0.9457 angle_coeff @angle:c3-c3-hc harmonic 46.3 109.80 # SOURCE3_SOURCE5 179054 0.7972 angle_coeff @angle:c3-c3-hx harmonic 46.2 110.56 # SOURCE3_SOURCE5 1758 0.9658 angle_coeff @angle:c3-c3-i harmonic 57.2 111.15 # SOURCE3_SOURCE5 48 1.3033 angle_coeff @angle:c3-c3-n1 harmonic 67.3 108.98 # SOURCE4_SOURCE5 20 0.8416 angle_coeff @angle:c3-c3-n2 harmonic 66.7 108.80 # SOURCE3_SOURCE5 665 2.1214 angle_coeff @angle:c3-c3-n3 harmonic 66.0 111.04 # SOURCE3_SOURCE5 12086 1.5519 angle_coeff @angle:c3-c3-n4 harmonic 64.2 114.21 # SOURCE4_SOURCE5 1537 2.4293 angle_coeff @angle:c3-c3-n harmonic 65.9 111.61 # SOURCE3_SOURCE5 3543 1.6672 angle_coeff @angle:c3-c3-na harmonic 65.5 112.88 # SOURCE4_SOURCE5 1677 1.4742 angle_coeff @angle:c3-c3-nh harmonic 66.2 110.46 # SOURCE4_SOURCE5 3983 1.4189 angle_coeff @angle:c3-c3-no harmonic 65.1 109.41 # SOURCE4_SOURCE5 111 1.3831 angle_coeff @angle:c3-c3-o harmonic 68.5 113.01 # SOURCE4_SOURCE5 31 1.2728 angle_coeff @angle:c3-c3-oh harmonic 67.5 110.19 # SOURCE3_SOURCE5 10188 1.4761 angle_coeff @angle:c3-c3-os harmonic 68.0 107.97 # SOURCE3_SOURCE5 11384 1.3754 angle_coeff @angle:c3-c3-p3 harmonic 75.9 113.36 # SOURCE4_SOURCE5 47 0.9033 angle_coeff @angle:c3-c3-p5 harmonic 77.0 112.02 # SOURCE4_SOURCE5 346 1.5599 angle_coeff @angle:c3-c3-s4 harmonic 61.5 110.12 # SOURCE4_SOURCE5 117 0.9869 angle_coeff @angle:c3-c3-s6 harmonic 62.1 110.22 # SOURCE4_SOURCE5 420 1.6420 angle_coeff @angle:c3-c3-sh harmonic 60.4 113.13 # SOURCE4_SOURCE5 226 1.3868 angle_coeff @angle:c3-c3-ss harmonic 61.3 110.27 # SOURCE3_SOURCE5 1315 1.5441 angle_coeff @angle:c3-c3-sy harmonic 62.1 109.92 # SOURCE4_SOURCE5 62 0.8825 angle_coeff @angle:ca-c3-ca harmonic 63.6 112.24 # SOURCE4_SOURCE5 1062 1.7394 angle_coeff @angle:ca-c3-cc harmonic 63.7 112.88 # CORR_SOURCE5 146 1.4369 angle_coeff @angle:ca-c3-cd harmonic 63.7 112.88 # CORR_SOURCE5 146 1.4369 angle_coeff @angle:ca-c3-ce harmonic 63.6 112.21 # SOURCE4_SOURCE5 144 1.2359 angle_coeff @angle:ca-c3-cl harmonic 57.5 110.98 # SOURCE4_SOURCE5 62 0.7657 angle_coeff @angle:ca-c3-cx harmonic 63.3 112.62 # 5/2017 19 2.0061 angle_coeff @angle:ca-c3-f harmonic 66.0 111.77 # SOURCE4_SOURCE5 1080 0.3344 angle_coeff @angle:ca-c3-h1 harmonic 47.0 109.56 # SOURCE3_SOURCE5 3349 0.8812 angle_coeff @angle:ca-c3-h2 harmonic 47.0 109.70 # SOURCE4_SOURCE5 86 1.1507 angle_coeff @angle:ca-c3-hc harmonic 46.8 110.47 # SOURCE3_SOURCE5 13973 0.8325 angle_coeff @angle:ca-c3-hx harmonic 46.6 111.45 # SOURCE4_SOURCE5 113 0.5046 angle_coeff @angle:ca-c3-n2 harmonic 66.1 112.39 # SOURCE4_SOURCE5 58 1.2061 angle_coeff @angle:ca-c3-n3 harmonic 66.2 112.16 # SOURCE4_SOURCE5 1125 1.2435 angle_coeff @angle:ca-c3-n4 harmonic 64.8 113.80 # SOURCE4_SOURCE5 79 2.4049 angle_coeff @angle:ca-c3-n harmonic 66.2 112.38 # SOURCE4_SOURCE5 512 1.5411 angle_coeff @angle:ca-c3-na harmonic 66.0 112.87 # SOURCE4_SOURCE5 240 1.5673 angle_coeff @angle:ca-c3-nc harmonic 68.1 106.51 # SOURCE3 1 angle_coeff @angle:ca-c3-nd harmonic 68.1 106.51 # SOURCE3 1 angle_coeff @angle:ca-c3-nh harmonic 66.5 111.39 # SOURCE4_SOURCE5 349 0.9955 angle_coeff @angle:ca-c3-oh harmonic 67.9 110.62 # SOURCE4_SOURCE5 1007 1.2078 angle_coeff @angle:ca-c3-os harmonic 68.3 108.95 # SOURCE4_SOURCE5 1123 1.1238 angle_coeff @angle:ca-c3-p5 harmonic 76.7 113.60 # SOURCE4_SOURCE5 41 1.4171 angle_coeff @angle:ca-c3-s6 harmonic 62.0 111.54 # SOURCE4_SOURCE5 38 1.2112 angle_coeff @angle:ca-c3-ss harmonic 61.3 111.02 # SOURCE4_SOURCE5 226 1.6105 angle_coeff @angle:ca-c3-sx harmonic 61.3 110.78 # SOURCE4_SOURCE5 40 0.6145 angle_coeff @angle:c-c3-c1 harmonic 64.3 112.38 # SOURCE4_SOURCE5 32 1.1114 angle_coeff @angle:c-c3-c2 harmonic 63.8 111.33 # SOURCE4_SOURCE5 282 2.0882 angle_coeff @angle:c-c3-c3 harmonic 63.3 111.04 # SOURCE3_SOURCE5 8161 1.7693 angle_coeff @angle:c-c3-c harmonic 63.4 111.63 # SOURCE4_SOURCE5 409 2.2030 angle_coeff @angle:c-c3-ca harmonic 63.7 111.01 # SOURCE4_SOURCE5 1282 1.7239 angle_coeff @angle:c-c3-cc harmonic 63.4 113.17 # CORR_SOURCE5 164 1.3730 angle_coeff @angle:cc-c3-cc harmonic 64.1 112.39 # CORR_SOURCE5 14 0.8688 angle_coeff @angle:cc-c3-cd harmonic 64.0 112.89 # SOURCE3_SOURCE5 10 1.0674 angle_coeff @angle:cc-c3-cx harmonic 63.8 111.78 # 5/2017 7 1.7201 angle_coeff @angle:c-c3-cd harmonic 63.4 113.17 # CORR_SOURCE5 164 1.3730 angle_coeff @angle:c-c3-ce harmonic 63.5 111.89 # SOURCE4_SOURCE5 75 1.6968 angle_coeff @angle:cc-c3-f harmonic 66.5 111.31 # CORR_SOURCE5 105 0.4710 angle_coeff @angle:cc-c3-h1 harmonic 47.4 109.64 # SOURCE3_SOURCE5 1145 0.8896 angle_coeff @angle:cc-c3-hc harmonic 47.2 110.49 # SOURCE3_SOURCE5 6781 0.7714 angle_coeff @angle:cc-c3-hx harmonic 47.1 111.01 # SOURCE4_SOURCE5 19 0.7303 angle_coeff @angle:c-c3-cl harmonic 57.5 110.41 # SOURCE4_SOURCE5 146 1.5057 angle_coeff @angle:cc-c3-n2 harmonic 67.1 110.31 # SOURCE4_SOURCE5 32 0.5465 angle_coeff @angle:cc-c3-n3 harmonic 66.9 111.09 # CORR_SOURCE5 192 1.4026 angle_coeff @angle:cc-c3-n4 harmonic 64.6 115.58 # SOURCE4_SOURCE5 12 1.1723 angle_coeff @angle:cc-c3-n harmonic 66.7 111.76 # CORR_SOURCE5 51 1.5321 angle_coeff @angle:cc-c3-na harmonic 66.3 113.15 # SOURCE4_SOURCE5 18 0.7152 angle_coeff @angle:cc-c3-nc harmonic 68.3 107.04 # SOURCE3 2 angle_coeff @angle:cc-c3-nh harmonic 66.5 112.34 # CORR_SOURCE5 25 1.8212 angle_coeff @angle:cc-c3-oh harmonic 68.1 111.16 # CORR_SOURCE5 187 1.3741 angle_coeff @angle:cc-c3-os harmonic 68.6 108.90 # CORR_SOURCE5 213 1.1488 angle_coeff @angle:cc-c3-p5 harmonic 76.0 116.23 # SOURCE4_SOURCE5 12 0.7766 angle_coeff @angle:cc-c3-sh harmonic 60.5 114.02 # SOURCE3 1 angle_coeff @angle:cc-c3-ss harmonic 61.4 111.16 # CORR_SOURCE5 65 0.8483 angle_coeff @angle:c-c3-cx harmonic 63.6 111.16 # 5/2017 39 1.9942 angle_coeff @angle:cd-c3-cd harmonic 64.1 112.39 # CORR_SOURCE5 14 0.8688 angle_coeff @angle:cd-c3-f harmonic 66.5 111.31 # CORR_SOURCE5 105 0.4710 angle_coeff @angle:cd-c3-h1 harmonic 47.4 109.64 # SOURCE3_SOURCE5 1145 0.8896 angle_coeff @angle:cd-c3-hc harmonic 47.2 110.49 # SOURCE3_SOURCE5 6781 0.7714 angle_coeff @angle:cd-c3-n3 harmonic 66.9 111.09 # CORR_SOURCE5 192 1.4026 angle_coeff @angle:cd-c3-n harmonic 66.7 111.76 # CORR_SOURCE5 51 1.5321 angle_coeff @angle:cd-c3-nd harmonic 68.3 107.04 # SOURCE3 2 angle_coeff @angle:cd-c3-nh harmonic 66.5 112.34 # CORR_SOURCE5 25 1.8212 angle_coeff @angle:cd-c3-oh harmonic 68.1 111.16 # CORR_SOURCE5 187 1.3741 angle_coeff @angle:cd-c3-os harmonic 68.6 108.90 # CORR_SOURCE5 213 1.1488 angle_coeff @angle:cd-c3-sh harmonic 60.5 114.02 # SOURCE3 1 angle_coeff @angle:cd-c3-ss harmonic 61.4 111.16 # CORR_SOURCE5 65 0.8483 angle_coeff @angle:ce-c3-ce harmonic 63.8 111.47 # SOURCE4_SOURCE5 53 0.5207 angle_coeff @angle:ce-c3-cy harmonic 66.0 102.67 # 5/2017 14 0.3027 angle_coeff @angle:ce-c3-h1 harmonic 47.0 109.54 # CORR_SOURCE5 252 0.8257 angle_coeff @angle:ce-c3-hc harmonic 46.8 110.59 # SOURCE3_SOURCE5 2438 0.7216 angle_coeff @angle:ce-c3-n3 harmonic 66.3 111.76 # CORR_SOURCE5 83 0.9878 angle_coeff @angle:ce-c3-n harmonic 66.8 110.22 # SOURCE4_SOURCE5 16 1.1101 angle_coeff @angle:ce-c3-oh harmonic 67.7 111.19 # SOURCE4_SOURCE5 74 1.5577 angle_coeff @angle:ce-c3-os harmonic 68.1 109.50 # SOURCE4_SOURCE5 71 1.9041 angle_coeff @angle:ce-c3-ss harmonic 61.4 110.72 # SOURCE4_SOURCE5 19 1.8179 angle_coeff @angle:c-c3-f harmonic 66.3 110.00 # SOURCE4_SOURCE5 101 0.9951 angle_coeff @angle:cf-c3-cy harmonic 66.0 102.91 # 5/2017 58 0.2151 angle_coeff @angle:cf-c3-h1 harmonic 47.0 109.54 # CORR_SOURCE5 252 0.8257 angle_coeff @angle:cf-c3-hc harmonic 46.8 110.59 # SOURCE3_SOURCE5 2411 0.7279 angle_coeff @angle:cf-c3-n3 harmonic 66.3 111.76 # CORR_SOURCE5 83 0.9878 angle_coeff @angle:c-c3-h1 harmonic 47.0 108.22 # SOURCE3_SOURCE5 3484 0.9857 angle_coeff @angle:c-c3-h2 harmonic 46.7 109.69 # SOURCE4_SOURCE5 100 1.0452 angle_coeff @angle:c-c3-hc harmonic 46.9 108.77 # SOURCE3_SOURCE5 11750 0.9577 angle_coeff @angle:c-c3-hx harmonic 46.9 108.85 # SOURCE4_SOURCE5 172 0.8753 angle_coeff @angle:cl-c3-cl harmonic 54.1 109.33 # SOURCE2_SOURCE5 325 0.5772 angle_coeff @angle:cl-c3-f harmonic 58.6 109.11 # SOURCE4_SOURCE5 57 0.3048 angle_coeff @angle:cl-c3-h1 harmonic 40.1 106.78 # SOURCE3_SOURCE5 860 0.4999 angle_coeff @angle:cl-c3-h2 harmonic 40.0 106.99 # SOURCE4_SOURCE5 147 0.6435 angle_coeff @angle:cl-c3-hc harmonic 39.9 107.65 # SOURCE2 2 2.2500 angle_coeff @angle:cl-c3-os harmonic 60.1 110.86 # SOURCE4_SOURCE5 26 1.1129 angle_coeff @angle:cl-c3-ss harmonic 57.1 112.53 # SOURCE4_SOURCE5 39 1.6937 angle_coeff @angle:c-c3-n2 harmonic 66.7 109.67 # SOURCE4_SOURCE5 157 1.3668 angle_coeff @angle:c-c3-n3 harmonic 66.3 111.14 # SOURCE4_SOURCE5 1652 1.6694 angle_coeff @angle:c-c3-n4 harmonic 65.5 110.73 # SOURCE4_SOURCE5 103 1.8311 angle_coeff @angle:c-c3-n harmonic 67.0 109.06 # SOURCE3_SOURCE5 905 1.7615 angle_coeff @angle:c-c3-na harmonic 66.2 111.50 # SOURCE4_SOURCE5 87 1.4027 angle_coeff @angle:c-c3-nh harmonic 66.9 109.35 # SOURCE4_SOURCE5 106 1.8043 angle_coeff @angle:c-c3-oh harmonic 68.3 108.79 # SOURCE4_SOURCE5 824 1.3178 angle_coeff @angle:c-c3-os harmonic 68.0 109.21 # SOURCE3_SOURCE5 429 1.7229 angle_coeff @angle:c-c3-p5 harmonic 77.5 110.85 # SOURCE4_SOURCE5 32 1.9944 angle_coeff @angle:c-c3-s6 harmonic 62.1 110.67 # SOURCE4_SOURCE5 14 2.0336 angle_coeff @angle:c-c3-sh harmonic 61.8 108.72 # SOURCE4_SOURCE5 31 0.7714 angle_coeff @angle:c-c3-ss harmonic 61.9 108.84 # SOURCE3_SOURCE5 149 1.5563 angle_coeff @angle:cx-c3-cx harmonic 62.8 113.94 # 5/2017 20 1.8637 angle_coeff @angle:cx-c3-h1 harmonic 46.8 109.69 # 5/2017 436 0.9458 angle_coeff @angle:cx-c3-hc harmonic 46.7 110.17 # 5/2017 1010 0.9146 angle_coeff @angle:cx-c3-hx harmonic 46.2 112.70 # 5/2017 18 0.2742 angle_coeff @angle:cx-c3-n3 harmonic 65.8 113.16 # 5/2017 64 1.4557 angle_coeff @angle:cx-c3-n4 harmonic 68.5 101.42 # 5/2017 14 0.2262 angle_coeff @angle:cx-c3-n harmonic 66.1 112.36 # 5/2017 46 1.0272 angle_coeff @angle:cx-c3-oh harmonic 67.9 109.98 # 5/2017 120 1.6372 angle_coeff @angle:cx-c3-os harmonic 68.5 107.80 # 5/2017 100 1.5877 angle_coeff @angle:cy-c3-h1 harmonic 46.7 108.54 # 5/2017 253 1.0959 angle_coeff @angle:cy-c3-hc harmonic 46.2 110.77 # 5/2017 523 0.9204 angle_coeff @angle:cy-c3-n3 harmonic 65.3 113.90 # 5/2017 10 1.3405 angle_coeff @angle:cy-c3-oh harmonic 67.2 111.44 # 5/2017 209 0.6217 angle_coeff @angle:cy-c3-os harmonic 68.3 107.20 # 5/2017 11 1.1994 angle_coeff @angle:f-c3-f harmonic 70.9 107.36 # SOURCE2_SOURCE5 1178 0.5429 angle_coeff @angle:f-c3-h1 harmonic 51.4 107.90 # SOURCE3_SOURCE5 181 0.5803 angle_coeff @angle:f-c3-h2 harmonic 51.1 108.79 # SOURCE3_SOURCE5 66 0.6474 angle_coeff @angle:f-c3-h3 harmonic 50.9 110.08 # SOURCE4_SOURCE5 45 0.6178 angle_coeff @angle:f-c3-hc harmonic 51.1 108.92 # SOURCE2 5 3.0534 angle_coeff @angle:f-c3-n2 harmonic 69.4 110.40 # SOURCE2 3 2.6470 angle_coeff @angle:f-c3-os harmonic 70.8 110.58 # SOURCE4_SOURCE5 114 1.2792 angle_coeff @angle:f-c3-p5 harmonic 79.4 107.61 # SOURCE4_SOURCE5 35 1.1282 angle_coeff @angle:f-c3-s6 harmonic 63.1 109.68 # SOURCE4_SOURCE5 57 0.4273 angle_coeff @angle:f-c3-ss harmonic 61.6 111.75 # SOURCE4_SOURCE5 38 1.8571 angle_coeff @angle:h1-c3-h1 harmonic 39.2 108.46 # SOURCE3_SOURCE5 50971 0.8222 angle_coeff @angle:h1-c3-n1 harmonic 50.9 107.99 # HF/6-31G*_SOURCE5 7 0.3554 angle_coeff @angle:h1-c3-n2 harmonic 49.5 109.81 # SOURCE3_SOURCE5 957 1.0346 angle_coeff @angle:h1-c3-n3 harmonic 49.5 109.88 # SOURCE3_SOURCE5 20428 1.2681 angle_coeff @angle:h1-c3-n harmonic 49.8 108.88 # SOURCE3_SOURCE5 6816 1.0842 angle_coeff @angle:h1-c3-na harmonic 49.8 108.78 # SOURCE3_SOURCE5 2896 0.9339 angle_coeff @angle:h1-c3-nc harmonic 50.1 108.57 # SOURCE3 6 0.0764 angle_coeff @angle:h1-c3-nd harmonic 50.1 108.57 # SOURCE3 6 angle_coeff @angle:h1-c3-nh harmonic 49.6 109.79 # SOURCE3_SOURCE5 6106 1.0471 angle_coeff @angle:h1-c3-no harmonic 48.5 105.47 # SOURCE4_SOURCE5 73 0.6459 angle_coeff @angle:h1-c3-o harmonic 52.6 116.45 # SOURCE3_SOURCE5 25 1.4798 angle_coeff @angle:h1-c3-oh harmonic 50.9 110.26 # SOURCE3_SOURCE5 7971 1.1355 angle_coeff @angle:h1-c3-os harmonic 50.8 109.78 # SOURCE3_SOURCE5 19982 1.1092 angle_coeff @angle:h1-c3-p5 harmonic 53.4 108.27 # SOURCE4_SOURCE5 222 1.1376 angle_coeff @angle:h1-c3-s4 harmonic 42.5 107.92 # SOURCE3_SOURCE5 496 0.6942 angle_coeff @angle:h1-c3-s harmonic 41.2 112.37 # SOURCE3_SOURCE5 14 0.4580 angle_coeff @angle:h1-c3-s6 harmonic 43.2 107.15 # SOURCE3_SOURCE5 1022 0.8992 angle_coeff @angle:h1-c3-sh harmonic 42.0 108.42 # SOURCE3_SOURCE5 259 1.4350 angle_coeff @angle:h1-c3-ss harmonic 42.1 108.76 # SOURCE3_SOURCE5 3369 1.0506 angle_coeff @angle:h1-c3-sx harmonic 42.2 107.70 # SOURCE3_SOURCE5 201 0.7977 angle_coeff @angle:h1-c3-sy harmonic 43.0 107.88 # SOURCE3_SOURCE5 377 1.1089 angle_coeff @angle:h2-c3-h2 harmonic 39.0 110.20 # SOURCE3_SOURCE5 677 0.8586 angle_coeff @angle:h2-c3-i harmonic 37.6 104.99 # SOURCE3 2 angle_coeff @angle:h2-c3-n2 harmonic 49.4 110.20 # SOURCE3_SOURCE5 69 0.8494 angle_coeff @angle:h2-c3-n3 harmonic 49.6 109.35 # SOURCE4_SOURCE5 660 0.9086 angle_coeff @angle:h2-c3-n harmonic 50.2 107.28 # SOURCE4_SOURCE5 692 1.3634 angle_coeff @angle:h2-c3-na harmonic 50.2 107.31 # SOURCE3_SOURCE5 428 0.9670 angle_coeff @angle:h2-c3-nc harmonic 49.9 109.47 # SOURCE3 10 0.3133 angle_coeff @angle:h2-c3-nd harmonic 49.9 109.47 # SOURCE3 10 angle_coeff @angle:h2-c3-nh harmonic 49.5 110.01 # SOURCE4_SOURCE5 274 1.1061 angle_coeff @angle:h2-c3-no harmonic 47.9 108.27 # SOURCE3_SOURCE5 13 0.4528 angle_coeff @angle:h2-c3-o harmonic 54.4 108.97 # SOURCE3 4 angle_coeff @angle:h2-c3-oh harmonic 51.1 109.43 # SOURCE3_SOURCE5 258 1.6998 angle_coeff @angle:h2-c3-os harmonic 50.9 109.58 # SOURCE3_SOURCE5 2823 0.6377 angle_coeff @angle:h2-c3-s4 harmonic 42.6 107.31 # SOURCE3_SOURCE5 29 0.3344 angle_coeff @angle:h2-c3-s harmonic 42.3 106.75 # SOURCE3 4 angle_coeff @angle:h2-c3-s6 harmonic 43.3 106.51 # SOURCE4_SOURCE5 67 1.0466 angle_coeff @angle:h2-c3-sh harmonic 42.1 107.87 # SOURCE3 6 0.4376 angle_coeff @angle:h2-c3-ss harmonic 42.1 108.33 # SOURCE3_SOURCE5 279 1.1804 angle_coeff @angle:h3-c3-n3 harmonic 49.8 108.73 # SOURCE4_SOURCE5 32 1.8953 angle_coeff @angle:h3-c3-nc harmonic 49.9 109.37 # SOURCE3 1 angle_coeff @angle:h3-c3-nd harmonic 49.9 109.37 # SOURCE3 1 angle_coeff @angle:h3-c3-nh harmonic 49.5 110.20 # SOURCE4_SOURCE5 11 1.4222 angle_coeff @angle:h3-c3-os harmonic 50.4 111.51 # SOURCE4_SOURCE5 44 1.4444 angle_coeff @angle:h3-c3-ss harmonic 42.0 109.09 # SOURCE4_SOURCE5 19 0.8547 angle_coeff @angle:hc-c3-hc harmonic 39.4 107.58 # SOURCE3_SOURCE5 92717 0.5328 angle_coeff @angle:hc-c3-i harmonic 37.6 104.99 # SOURCE3 1 angle_coeff @angle:hc-c3-n2 harmonic 49.6 109.50 # SOURCE3 1 angle_coeff @angle:hc-c3-n3 harmonic 49.5 109.80 # SOURCE2 5 2.0070 angle_coeff @angle:hc-c3-n4 harmonic 48.6 107.90 # SOURCE3 1 angle_coeff @angle:hc-c3-n harmonic 49.7 109.50 # SOURCE3 1 angle_coeff @angle:hc-c3-na harmonic 49.7 109.50 # SOURCE3 1 angle_coeff @angle:hc-c3-nh harmonic 49.2 111.54 # SOURCE3 1 angle_coeff @angle:hc-c3-no harmonic 48.2 107.20 # SOURCE2 1 angle_coeff @angle:hc-c3-oh harmonic 51.1 109.50 # SOURCE3 1 angle_coeff @angle:hc-c3-os harmonic 51.0 108.70 # SOURCE2 13 2.3739 angle_coeff @angle:hc-c3-p2 harmonic 52.4 110.18 # SOURCE3 25 0.4057 angle_coeff @angle:hc-c3-p3 harmonic 52.4 109.89 # SOURCE3_SOURCE5 528 0.6740 angle_coeff @angle:hc-c3-p4 harmonic 53.1 109.45 # SOURCE3_SOURCE5 128 0.4042 angle_coeff @angle:hc-c3-p5 harmonic 53.3 108.43 # SOURCE3_SOURCE5 513 1.0539 angle_coeff @angle:hc-c3-px harmonic 53.4 109.70 # SOURCE3_SOURCE5 103 0.3664 angle_coeff @angle:hc-c3-py harmonic 53.1 109.18 # SOURCE3_SOURCE5 74 0.4506 angle_coeff @angle:hc-c3-s4 harmonic 42.5 107.50 # SOURCE2 1 angle_coeff @angle:hc-c3-s6 harmonic 43.0 108.20 # SOURCE3 1 angle_coeff @angle:hc-c3-sh harmonic 42.1 107.87 # SOURCE2 3 2.0981 angle_coeff @angle:hc-c3-ss harmonic 42.1 108.76 # SOURCE2 3 1.6891 angle_coeff @angle:hx-c3-hx harmonic 39.2 109.75 # SOURCE3_SOURCE5 5075 0.8234 angle_coeff @angle:hx-c3-n4 harmonic 48.6 108.01 # SOURCE3_SOURCE5 6129 1.3658 angle_coeff @angle:i-c3-i harmonic 60.6 113.12 # SOURCE3 1 angle_coeff @angle:n1-c3-n1 harmonic 72.9 105.07 # HF/6-31G* 1 angle_coeff @angle:n2-c3-n2 harmonic 69.8 109.68 # SOURCE3_SOURCE5 6 0.6095 angle_coeff @angle:n2-c3-nh harmonic 69.3 111.27 # SOURCE4_SOURCE5 19 0.9194 angle_coeff @angle:n2-c3-oh harmonic 70.5 111.89 # SOURCE4_SOURCE5 31 0.2948 angle_coeff @angle:n2-c3-os harmonic 70.5 111.04 # SOURCE4_SOURCE5 16 1.7109 angle_coeff @angle:n3-c3-n3 harmonic 69.3 111.23 # SOURCE4_SOURCE5 123 1.3731 angle_coeff @angle:n3-c3-nc harmonic 68.9 113.29 # SOURCE3 1 angle_coeff @angle:n3-c3-nd harmonic 68.9 113.29 # SOURCE3 1 angle_coeff @angle:n3-c3-nh harmonic 69.6 110.61 # SOURCE4_SOURCE5 58 1.2027 angle_coeff @angle:n3-c3-oh harmonic 70.9 110.70 # SOURCE4_SOURCE5 52 0.9667 angle_coeff @angle:n3-c3-os harmonic 71.4 108.51 # SOURCE4_SOURCE5 53 1.7879 angle_coeff @angle:n3-c3-p5 harmonic 80.8 109.41 # SOURCE4_SOURCE5 26 1.5078 angle_coeff @angle:n3-c3-ss harmonic 64.4 107.38 # SOURCE4_SOURCE5 50 1.6843 angle_coeff @angle:n4-c3-n4 harmonic 66.6 113.32 # SOURCE3 1 angle_coeff @angle:na-c3-na harmonic 68.7 113.49 # SOURCE3 1 angle_coeff @angle:na-c3-os harmonic 71.3 109.03 # SOURCE4_SOURCE5 495 0.5894 angle_coeff @angle:nc-c3-nc harmonic 70.0 110.61 # SOURCE3 1 angle_coeff @angle:nc-c3-nh harmonic 69.2 112.43 # SOURCE3 1 angle_coeff @angle:nc-c3-os harmonic 69.5 115.41 # SOURCE3 3 1.0288 angle_coeff @angle:nd-c3-nd harmonic 70.0 110.61 # SOURCE3 1 angle_coeff @angle:nd-c3-nh harmonic 69.2 112.43 # SOURCE3 1 angle_coeff @angle:nd-c3-os harmonic 69.5 115.41 # SOURCE3 3 angle_coeff @angle:nh-c3-nh harmonic 71.1 105.87 # SOURCE3 1 angle_coeff @angle:nh-c3-oh harmonic 70.4 112.27 # SOURCE4_SOURCE5 43 0.9258 angle_coeff @angle:nh-c3-os harmonic 71.2 109.13 # SOURCE4_SOURCE5 47 1.3529 angle_coeff @angle:nh-c3-p5 harmonic 79.6 112.50 # SOURCE4 5 1.7371 angle_coeff @angle:nh-c3-ss harmonic 63.9 109.01 # SOURCE4_SOURCE5 19 2.2237 angle_coeff @angle:n-c3-n2 harmonic 69.3 111.31 # SOURCE4_SOURCE5 12 1.5991 angle_coeff @angle:n-c3-n3 harmonic 69.5 111.11 # SOURCE4_SOURCE5 37 1.6907 angle_coeff @angle:n-c3-n harmonic 69.0 112.65 # SOURCE3_SOURCE5 30 2.1166 angle_coeff @angle:n-c3-nh harmonic 70.2 108.66 # SOURCE4_SOURCE5 26 1.9779 angle_coeff @angle:n-c3-oh harmonic 70.4 112.56 # SOURCE4_SOURCE5 75 1.1310 angle_coeff @angle:no-c3-no harmonic 68.1 105.18 # SOURCE4_SOURCE5 23 1.9192 angle_coeff @angle:n-c3-os harmonic 71.3 109.13 # SOURCE4_SOURCE5 432 0.8256 angle_coeff @angle:n-c3-p5 harmonic 80.4 110.52 # SOURCE4_SOURCE5 12 1.2739 angle_coeff @angle:oh-c3-oh harmonic 72.6 109.90 # SOURCE4_SOURCE5 20 1.5118 angle_coeff @angle:oh-c3-os harmonic 72.6 109.38 # SOURCE4_SOURCE5 280 1.2270 angle_coeff @angle:oh-c3-p5 harmonic 82.0 108.68 # SOURCE4_SOURCE5 77 1.3087 angle_coeff @angle:oh-c3-sh harmonic 62.7 115.46 # SOURCE3 1 angle_coeff @angle:o-c3-o harmonic 74.4 122.30 # SOURCE3 1 angle_coeff @angle:os-c3-os harmonic 72.7 108.29 # SOURCE3_SOURCE5 723 1.0283 angle_coeff @angle:os-c3-p5 harmonic 82.1 107.99 # SOURCE4_SOURCE5 63 2.0205 angle_coeff @angle:os-c3-ss harmonic 64.7 108.59 # SOURCE4_SOURCE5 54 1.6231 angle_coeff @angle:p2-c3-p2 harmonic 98.2 110.48 # SOURCE3 1 angle_coeff @angle:p3-c3-p3 harmonic 98.1 110.16 # SOURCE3 1 angle_coeff @angle:p5-c3-p5 harmonic 99.1 110.13 # SOURCE4 33 2.4116 angle_coeff @angle:p5-c3-ss harmonic 77.9 111.48 # SOURCE4_SOURCE5 12 1.9291 angle_coeff @angle:s4-c3-s4 harmonic 61.6 112.29 # SOURCE3 2 1.2724 angle_coeff @angle:s4-c3-s6 harmonic 61.6 113.52 # SOURCE3 1 angle_coeff @angle:s6-c3-s6 harmonic 62.7 111.22 # SOURCE3_SOURCE5 6 1.7567 angle_coeff @angle:sh-c3-sh harmonic 60.1 116.26 # SOURCE3 1 angle_coeff @angle:sh-c3-ss harmonic 61.7 110.73 # SOURCE3 1 angle_coeff @angle:s-c3-s harmonic 58.3 123.35 # SOURCE3 1 angle_coeff @angle:ss-c3-ss harmonic 61.5 111.44 # SOURCE4_SOURCE5 66 1.6272 angle_coeff @angle:br-ca-br harmonic 66.9 117.60 # SOURCE3 1 angle_coeff @angle:br-ca-ca harmonic 62.8 119.30 # SOURCE3_SOURCE5 640 0.4898 angle_coeff @angle:c1-ca-c1 harmonic 64.7 120.00 # SOURCE3 1 angle_coeff @angle:c1-ca-ca harmonic 65.6 120.00 # SOURCE3 1 angle_coeff @angle:c2-ca-c2 harmonic 67.3 120.00 # SOURCE3 1 angle_coeff @angle:c2-ca-ca harmonic 66.8 120.60 # SOURCE3 1 angle_coeff @angle:c3-ca-c2 harmonic 64.0 120.00 # SOURCE3 1 angle_coeff @angle:c3-ca-c3 harmonic 62.3 116.80 # SOURCE3 1 angle_coeff @angle:c3-ca-ca harmonic 63.5 120.77 # SOURCE3_SOURCE5 23865 1.2220 angle_coeff @angle:c3-ca-cp harmonic 63.4 120.63 # CORR 120 angle_coeff @angle:c3-ca-cq harmonic 63.4 120.63 # CORR 120 angle_coeff @angle:c3-ca-na harmonic 65.9 118.72 # SOURCE4_SOURCE5 145 1.1124 angle_coeff @angle:c3-ca-nb harmonic 67.3 116.68 # SOURCE4_SOURCE5 1062 0.9093 angle_coeff @angle:ca-ca-ca harmonic 66.6 120.02 # SOURCE3_SOURCE5 108055 0.7701 angle_coeff @angle:ca-ca-cc harmonic 65.0 120.79 # SOURCE3_SOURCE5 2048 2.0941 angle_coeff @angle:ca-ca-cd harmonic 65.0 120.79 # SOURCE3_SOURCE5 2048 2.0941 angle_coeff @angle:ca-ca-ce harmonic 64.5 120.82 # SOURCE3_SOURCE5 3962 1.5682 angle_coeff @angle:ca-ca-cf harmonic 64.5 120.82 # SOURCE3_SOURCE5 3948 1.5732 angle_coeff @angle:ca-ca-cg harmonic 65.7 120.27 # SOURCE3_SOURCE5 453 0.4194 angle_coeff @angle:ca-ca-ch harmonic 65.7 120.27 # SOURCE3_SOURCE5 447 0.4218 angle_coeff @angle:ca-ca-cl harmonic 57.9 119.39 # SOURCE4_SOURCE5 6669 0.5363 angle_coeff @angle:ca-ca-cp harmonic 66.3 120.69 # CORR_SOURCE5 1915 0.8596 angle_coeff @angle:ca-ca-cq harmonic 66.3 120.69 # CORR_SOURCE5 1915 0.8596 angle_coeff @angle:ca-ca-cx harmonic 64.0 120.95 # 5/2017 173 2.6958 angle_coeff @angle:ca-ca-cy harmonic 63.6 120.64 # 5/2017 46 3.4235 angle_coeff @angle:ca-ca-f harmonic 67.1 118.96 # SOURCE4_SOURCE5 2636 0.3804 angle_coeff @angle:ca-ca-h4 harmonic 48.1 120.34 # SOURCE3_SOURCE5 2590 0.5568 angle_coeff @angle:ca-ca-ha harmonic 48.2 119.88 # SOURCE3_SOURCE5 126779 0.4424 angle_coeff @angle:ca-ca-i harmonic 57.5 119.11 # SOURCE3_SOURCE5 123 0.9416 angle_coeff @angle:ca-ca-n1 harmonic 69.8 119.78 # HF/6-31G*_SOURCE5 14 0.4655 angle_coeff @angle:ca-ca-n2 harmonic 70.6 119.57 # SOURCE3 1 angle_coeff @angle:ca-ca-n4 harmonic 66.3 119.31 # SOURCE3_SOURCE5 63 1.4960 angle_coeff @angle:ca-ca-n harmonic 67.9 120.19 # SOURCE3_SOURCE5 3041 2.2480 angle_coeff @angle:ca-ca-na harmonic 69.1 118.34 # SOURCE3 54 3.6168 angle_coeff @angle:ca-ca-nb harmonic 68.8 122.94 # SOURCE3_SOURCE5 5507 1.1495 angle_coeff @angle:ca-ca-nc harmonic 69.5 119.72 # SOURCE3 22 3.3994 angle_coeff @angle:ca-ca-nd harmonic 69.5 119.72 # SOURCE3 22 3.3994 angle_coeff @angle:ca-ca-ne harmonic 67.8 120.61 # SOURCE3_SOURCE5 349 2.0914 angle_coeff @angle:ca-ca-nf harmonic 67.8 120.61 # SOURCE3_SOURCE5 349 2.0914 angle_coeff @angle:ca-ca-nh harmonic 68.3 120.95 # SOURCE3_SOURCE5 4970 1.2168 angle_coeff @angle:ca-ca-no harmonic 66.8 119.01 # SOURCE3_SOURCE5 854 0.7071 angle_coeff @angle:ca-ca-o harmonic 71.4 123.26 # SOURCE4_SOURCE5 35 1.2620 angle_coeff @angle:ca-ca-oh harmonic 69.5 119.90 # SOURCE3_SOURCE5 6384 1.7827 angle_coeff @angle:ca-ca-os harmonic 69.6 119.20 # SOURCE3 52 0.5240 angle_coeff @angle:ca-ca-p2 harmonic 77.8 114.36 # SOURCE3 1 angle_coeff @angle:ca-ca-p3 harmonic 76.4 120.01 # SOURCE3_SOURCE5 24 1.1566 angle_coeff @angle:ca-ca-p4 harmonic 77.0 120.30 # SOURCE3 1 angle_coeff @angle:ca-ca-p5 harmonic 77.4 120.24 # SOURCE4_SOURCE5 15 0.0746 angle_coeff @angle:ca-ca-pe harmonic 76.2 120.45 # SOURCE3 20 0.2719 angle_coeff @angle:ca-ca-pf harmonic 76.2 120.45 # SOURCE3 20 0.2719 angle_coeff @angle:ca-ca-px harmonic 76.3 120.53 # SOURCE3 10 0.4509 angle_coeff @angle:ca-ca-py harmonic 76.7 120.25 # SOURCE3_SOURCE5 75 1.5353 angle_coeff @angle:ca-ca-s4 harmonic 61.6 119.15 # SOURCE3 1 angle_coeff @angle:ca-ca-s6 harmonic 61.9 120.43 # SOURCE4_SOURCE5 89 1.1843 angle_coeff @angle:ca-ca-s harmonic 62.1 122.55 # SOURCE3 4 angle_coeff @angle:ca-ca-sh harmonic 61.1 121.78 # SOURCE4_SOURCE5 54 1.3490 angle_coeff @angle:ca-ca-ss harmonic 61.6 120.06 # SOURCE3_SOURCE5 1341 2.1632 angle_coeff @angle:ca-ca-sx harmonic 60.6 119.28 # SOURCE3_SOURCE5 140 1.1919 angle_coeff @angle:ca-ca-sy harmonic 61.5 119.42 # SOURCE3_SOURCE5 1489 0.7572 angle_coeff @angle:c-ca-c3 harmonic 62.5 118.06 # SOURCE3 1 angle_coeff @angle:c-ca-c harmonic 62.5 120.00 # SOURCE3 1 angle_coeff @angle:c-ca-ca harmonic 64.3 120.33 # SOURCE3_SOURCE5 8320 1.9221 angle_coeff @angle:cc-ca-cp harmonic 64.0 124.30 # SOURCE4_SOURCE5 20 0.6423 angle_coeff @angle:cc-ca-nb harmonic 68.7 117.75 # CORR_SOURCE5 42 1.7067 angle_coeff @angle:cd-ca-nb harmonic 68.7 117.75 # CORR_SOURCE5 42 1.7067 angle_coeff @angle:ce-ca-na harmonic 66.6 119.92 # SOURCE4_SOURCE5 38 0.5659 angle_coeff @angle:ce-ca-nb harmonic 68.2 117.56 # CORR_SOURCE5 91 0.8492 angle_coeff @angle:cf-ca-nb harmonic 68.2 117.56 # CORR_SOURCE5 91 0.8492 angle_coeff @angle:cg-ca-cp harmonic 65.2 121.53 # SOURCE4_SOURCE5 24 0.1831 angle_coeff @angle:c-ca-ha harmonic 46.4 115.90 # SOURCE3 1 angle_coeff @angle:cl-ca-cl harmonic 53.5 118.72 # SOURCE3 1 angle_coeff @angle:cl-ca-cp harmonic 57.6 120.39 # SOURCE4_SOURCE5 52 0.5449 angle_coeff @angle:cl-ca-nb harmonic 60.6 116.18 # SOURCE4_SOURCE5 152 0.5909 angle_coeff @angle:c-ca-nb harmonic 67.7 117.78 # SOURCE4_SOURCE5 262 1.1507 angle_coeff @angle:c-ca-nc harmonic 64.0 130.80 # SOURCE3 1 angle_coeff @angle:c-ca-nd harmonic 64.0 130.80 # SOURCE3 1 angle_coeff @angle:cp-ca-f harmonic 66.8 119.42 # SOURCE4_SOURCE5 46 0.2425 angle_coeff @angle:cp-ca-h4 harmonic 47.9 120.09 # SOURCE4_SOURCE5 62 0.4243 angle_coeff @angle:cp-ca-ha harmonic 48.0 119.86 # CORR_SOURCE5 1240 0.5472 angle_coeff @angle:cp-ca-na harmonic 71.9 108.79 # SOURCE4_SOURCE5 514 0.5055 angle_coeff @angle:cp-ca-nb harmonic 68.5 123.58 # SOURCE4_SOURCE5 129 0.8391 angle_coeff @angle:cp-ca-nh harmonic 67.9 121.56 # SOURCE4_SOURCE5 30 0.5872 angle_coeff @angle:cp-ca-oh harmonic 69.0 120.85 # SOURCE4_SOURCE5 41 1.3658 angle_coeff @angle:cp-ca-ss harmonic 63.9 111.17 # SOURCE4_SOURCE5 24 1.8180 angle_coeff @angle:cp-ca-sy harmonic 63.6 111.18 # CORR 4 angle_coeff @angle:cq-ca-ha harmonic 48.0 119.86 # CORR_SOURCE5 1240 0.5472 angle_coeff @angle:cq-ca-sy harmonic 63.6 111.18 # CORR 4 angle_coeff @angle:f-ca-f harmonic 67.8 117.50 # SOURCE3 1 angle_coeff @angle:f-ca-nb harmonic 71.6 114.67 # SOURCE4_SOURCE5 42 0.4295 angle_coeff @angle:h4-ca-n harmonic 49.8 116.02 # SOURCE3 1 angle_coeff @angle:h4-ca-na harmonic 50.5 116.32 # SOURCE3_SOURCE5 394 0.4031 angle_coeff @angle:h4-ca-nb harmonic 51.9 116.03 # SOURCE3_SOURCE5 2217 0.2861 angle_coeff @angle:h4-ca-nc harmonic 51.0 118.36 # SOURCE3 1 angle_coeff @angle:h4-ca-nd harmonic 51.0 118.36 # SOURCE3 1 angle_coeff @angle:h4-ca-os harmonic 52.4 111.15 # SOURCE3 1 angle_coeff @angle:h4-ca-ss harmonic 42.1 116.19 # SOURCE3 1 angle_coeff @angle:h5-ca-nb harmonic 51.9 115.82 # SOURCE3_SOURCE5 618 0.3893 angle_coeff @angle:h5-ca-nc harmonic 50.2 122.11 # SOURCE3 1 angle_coeff @angle:h5-ca-nd harmonic 50.2 122.11 # SOURCE3 1 angle_coeff @angle:ha-ca-n2 harmonic 53.0 116.00 # SOURCE2 1 angle_coeff @angle:ha-ca-p2 harmonic 50.1 122.56 # SOURCE3 1 angle_coeff @angle:i-ca-i harmonic 61.3 119.28 # SOURCE3 1 angle_coeff @angle:n1-ca-n1 harmonic 74.2 117.03 # HF/6-31G* 1 angle_coeff @angle:n2-ca-n2 harmonic 75.0 120.00 # SOURCE3 1 angle_coeff @angle:n2-ca-na harmonic 72.8 119.60 # SOURCE3 1 angle_coeff @angle:n4-ca-n4 harmonic 66.8 116.82 # SOURCE3 1 angle_coeff @angle:na-ca-na harmonic 74.6 107.62 # SOURCE4_SOURCE5 11 0.8382 angle_coeff @angle:na-ca-nb harmonic 69.8 127.09 # SOURCE4_SOURCE5 708 1.9791 angle_coeff @angle:na-ca-nh harmonic 71.0 118.66 # SOURCE4_SOURCE5 73 0.9977 angle_coeff @angle:nb-ca-nb harmonic 70.9 127.26 # SOURCE4_SOURCE5 1586 1.1854 angle_coeff @angle:nb-ca-nc harmonic 70.8 126.50 # CORR_SOURCE5 33 1.0453 angle_coeff @angle:nb-ca-nd harmonic 70.8 126.50 # CORR_SOURCE5 33 1.0453 angle_coeff @angle:nb-ca-nh harmonic 72.7 116.94 # SOURCE4_SOURCE5 2042 0.7868 angle_coeff @angle:nb-ca-oh harmonic 73.5 117.68 # SOURCE4_SOURCE5 182 0.7979 angle_coeff @angle:nb-ca-os harmonic 72.7 119.72 # SOURCE4_SOURCE5 194 0.7211 angle_coeff @angle:nb-ca-sh harmonic 64.2 117.61 # SOURCE4_SOURCE5 35 1.3741 angle_coeff @angle:nb-ca-ss harmonic 63.9 118.80 # SOURCE4_SOURCE5 111 1.8247 angle_coeff @angle:nc-ca-nc harmonic 69.8 128.74 # SOURCE3 1 angle_coeff @angle:nc-ca-nh harmonic 71.8 118.86 # SOURCE3 1 angle_coeff @angle:nd-ca-nd harmonic 69.8 128.74 # SOURCE3 1 angle_coeff @angle:nd-ca-nh harmonic 71.8 118.86 # SOURCE3 1 angle_coeff @angle:nh-ca-nh harmonic 70.3 120.98 # SOURCE3 1 angle_coeff @angle:n-ca-nc harmonic 69.6 123.86 # SOURCE3 1 angle_coeff @angle:n-ca-nd harmonic 69.6 123.86 # SOURCE3 1 angle_coeff @angle:n-ca-nh harmonic 71.0 116.16 # SOURCE3 1 angle_coeff @angle:no-ca-no harmonic 67.4 117.14 # SOURCE3 1 angle_coeff @angle:oh-ca-oh harmonic 72.5 120.00 # SOURCE3 1 angle_coeff @angle:o-ca-o harmonic 77.9 126.82 # SOURCE3 1 angle_coeff @angle:os-ca-os harmonic 74.2 113.73 # SOURCE3 1 angle_coeff @angle:p2-ca-p2 harmonic 94.5 121.20 # SOURCE3 1 angle_coeff @angle:p3-ca-p3 harmonic 95.1 121.46 # SOURCE3 1 angle_coeff @angle:p5-ca-p5 harmonic 97.3 120.00 # SOURCE3 1 angle_coeff @angle:s4-ca-s4 harmonic 65.0 105.81 # SOURCE3 1 angle_coeff @angle:s6-ca-s6 harmonic 65.7 105.81 # SOURCE3 1 angle_coeff @angle:sh-ca-sh harmonic 61.2 120.24 # SOURCE3 1 angle_coeff @angle:s-ca-s harmonic 61.4 125.14 # SOURCE3 1 angle_coeff @angle:ss-ca-ss harmonic 62.5 115.15 # SOURCE3 1 angle_coeff @angle:br-c-br harmonic 66.9 113.10 # SOURCE3 1 angle_coeff @angle:br-c-c3 harmonic 63.2 110.74 # SOURCE3 1 angle_coeff @angle:br-c-o harmonic 63.2 121.46 # SOURCE3 5 1.6264 angle_coeff @angle:c1-c-c1 harmonic 65.1 115.32 # SOURCE3 1 angle_coeff @angle:c1-c-o harmonic 69.8 122.34 # SOURCE3 1 angle_coeff @angle:c2-c-c2 harmonic 67.2 116.78 # SOURCE3 1 angle_coeff @angle:c2-c-ha harmonic 48.6 115.95 # SOURCE3 1 angle_coeff @angle:c2-c-o harmonic 72.7 119.12 # SOURCE3 2 angle_coeff @angle:c2-c-s harmonic 64.8 119.16 # SOURCE3 2 angle_coeff @angle:c3-c-c3 harmonic 62.0 116.50 # SOURCE3_SOURCE5 720 1.3034 angle_coeff @angle:c3-c-ca harmonic 62.2 118.40 # SOURCE4_SOURCE5 749 1.4991 angle_coeff @angle:c3-c-cc harmonic 63.0 117.29 # CORR_SOURCE5 118 1.7737 angle_coeff @angle:c3-c-cd harmonic 63.0 117.29 # CORR_SOURCE5 118 1.7737 angle_coeff @angle:c3-c-ce harmonic 62.9 116.44 # CORR_SOURCE5 543 1.3559 angle_coeff @angle:c3-c-cf harmonic 62.9 116.44 # CORR_SOURCE5 543 1.3559 angle_coeff @angle:c3-c-cg harmonic 63.9 115.00 # SOURCE2 1 angle_coeff @angle:c3-c-ch harmonic 63.9 115.00 # SOURCE2 1 angle_coeff @angle:c3-c-cl harmonic 57.2 111.99 # SOURCE3 2 0.0125 angle_coeff @angle:c3-c-f harmonic 66.5 110.70 # SOURCE2 1 angle_coeff @angle:c3-c-h4 harmonic 45.6 114.64 # SOURCE4_SOURCE5 193 0.4989 angle_coeff @angle:c3-c-ha harmonic 45.6 115.22 # SOURCE3 15 0.3181 angle_coeff @angle:c3-c-i harmonic 56.8 112.94 # SOURCE3 1 angle_coeff @angle:c3-c-n2 harmonic 66.2 114.53 # SOURCE3 1 angle_coeff @angle:c3-c-n4 harmonic 64.3 112.26 # SOURCE3 2 angle_coeff @angle:c3-c-n harmonic 66.8 115.18 # SOURCE3_SOURCE5 2997 1.3885 angle_coeff @angle:c3-c-ne harmonic 67.3 112.61 # CORR_SOURCE5 19 2.4426 angle_coeff @angle:c3-c-nf harmonic 67.3 112.61 # CORR_SOURCE5 19 2.4426 angle_coeff @angle:c3-c-o harmonic 67.4 123.20 # SOURCE3_SOURCE5 10083 1.8011 angle_coeff @angle:c3-c-oh harmonic 68.4 112.73 # SOURCE3_SOURCE5 1989 1.3796 angle_coeff @angle:c3-c-os harmonic 68.9 110.72 # SOURCE3_SOURCE5 1786 0.9391 angle_coeff @angle:c3-c-p3 harmonic 74.4 116.42 # SOURCE3 3 0.1291 angle_coeff @angle:c3-c-p5 harmonic 73.6 118.90 # SOURCE3 1 angle_coeff @angle:c3-c-pe harmonic 74.0 114.85 # SOURCE3 1 angle_coeff @angle:c3-c-pf harmonic 74.0 114.85 # SOURCE3 1 angle_coeff @angle:c3-c-px harmonic 74.0 115.60 # SOURCE3 1 angle_coeff @angle:c3-c-py harmonic 74.3 118.16 # SOURCE3 3 1.0735 angle_coeff @angle:c3-c-s4 harmonic 59.5 114.79 # SOURCE3 1 angle_coeff @angle:c3-c-s6 harmonic 59.5 114.72 # SOURCE3 1 angle_coeff @angle:c3-c-s harmonic 62.0 123.15 # SOURCE3_SOURCE5 66 1.3121 angle_coeff @angle:c3-c-sh harmonic 61.8 112.65 # SOURCE3_SOURCE5 9 1.5127 angle_coeff @angle:c3-c-ss harmonic 61.5 113.51 # SOURCE3_SOURCE5 65 0.9334 angle_coeff @angle:c3-c-sx harmonic 59.3 113.97 # SOURCE3 3 0.0610 angle_coeff @angle:c3-c-sy harmonic 59.7 114.28 # SOURCE3 3 0.7341 angle_coeff @angle:ca-c-ca harmonic 63.0 118.11 # SOURCE4_SOURCE5 506 1.8633 angle_coeff @angle:ca-c-cc harmonic 64.1 116.00 # CORR_SOURCE5 670 1.7109 angle_coeff @angle:ca-c-cd harmonic 64.1 116.00 # CORR_SOURCE5 670 1.7109 angle_coeff @angle:ca-c-ce harmonic 62.9 119.02 # CORR_SOURCE5 83 1.3943 angle_coeff @angle:ca-c-cf harmonic 62.9 119.02 # CORR_SOURCE5 83 1.3943 angle_coeff @angle:ca-c-h4 harmonic 46.4 115.14 # SOURCE4_SOURCE5 122 0.7683 angle_coeff @angle:ca-c-ha harmonic 46.7 114.12 # SOURCE3 1 angle_coeff @angle:ca-c-n harmonic 67.7 115.25 # SOURCE4_SOURCE5 1494 1.4889 angle_coeff @angle:ca-c-ne harmonic 67.6 114.71 # SOURCE4_SOURCE5 14 0.5855 angle_coeff @angle:ca-c-o harmonic 68.7 122.60 # SOURCE3_SOURCE5 3960 1.5802 angle_coeff @angle:ca-c-oh harmonic 69.2 113.45 # SOURCE4_SOURCE5 656 0.8414 angle_coeff @angle:ca-c-os harmonic 69.3 112.44 # SOURCE3_SOURCE5 493 0.8365 angle_coeff @angle:ca-c-s harmonic 62.6 122.68 # SOURCE4_SOURCE5 32 1.3788 angle_coeff @angle:ca-c-sh harmonic 60.6 118.63 # SOURCE3 1 angle_coeff @angle:ca-c-ss harmonic 61.5 115.05 # SOURCE4_SOURCE5 37 1.0695 angle_coeff @angle:br-cc-c harmonic 63.8 116.28 # SOURCE4_SOURCE5 32 1.1116 angle_coeff @angle:br-cc-cc harmonic 62.0 124.05 # SOURCE4_SOURCE5 31 1.9388 angle_coeff @angle:br-cc-cd harmonic 62.3 124.23 # SOURCE4_SOURCE5 116 2.3356 angle_coeff @angle:br-cc-na harmonic 64.5 121.58 # SOURCE4_SOURCE5 19 0.8500 angle_coeff @angle:c2-cc-c3 harmonic 63.2 126.11 # SOURCE3 2 angle_coeff @angle:c2-cc-ca harmonic 64.9 124.42 # CORR_SOURCE5 25 1.8245 angle_coeff @angle:c2-cc-cc harmonic 66.2 122.19 # CORR_SOURCE5 46 2.3853 angle_coeff @angle:c2-cc-cd harmonic 69.1 117.02 # SOURCE3 2 0.0703 angle_coeff @angle:c2-cc-ha harmonic 48.7 122.72 # SOURCE3 2 0.0092 angle_coeff @angle:c2-cc-n harmonic 68.3 124.91 # SOURCE3_SOURCE5 5 1.6803 angle_coeff @angle:c2-cc-os harmonic 70.1 121.42 # CORR_SOURCE5 24 0.9570 angle_coeff @angle:c-c-c3 harmonic 61.6 116.17 # SOURCE3_SOURCE5 58 1.1332 angle_coeff @angle:c3-cc-ca harmonic 61.3 126.52 # CORR_SOURCE5 370 1.8946 angle_coeff @angle:c3-cc-cc harmonic 64.6 115.97 # SOURCE3 4 3.0507 angle_coeff @angle:c3-cc-cd harmonic 64.7 119.45 # SOURCE3 35 8.2040 angle_coeff @angle:c3-cc-cf harmonic 65.3 117.84 # CORR 2 angle_coeff @angle:c3-cc-ha harmonic 45.0 121.52 # SOURCE3 32 3.2091 angle_coeff @angle:c3-cc-n2 harmonic 66.0 125.69 # CORR_SOURCE5 12 1.9935 angle_coeff @angle:c3-cc-n harmonic 66.2 119.19 # CORR_SOURCE5 107 2.1078 angle_coeff @angle:c3-cc-na harmonic 65.3 122.73 # CORR_SOURCE5 961 1.6482 angle_coeff @angle:c3-cc-nc harmonic 66.0 120.95 # CORR_SOURCE5 456 0.8756 angle_coeff @angle:c3-cc-nd harmonic 66.5 122.41 # CORR_SOURCE5 653 1.6992 angle_coeff @angle:c3-cc-os harmonic 67.6 116.80 # CORR_SOURCE5 306 0.8990 angle_coeff @angle:c3-cc-ss harmonic 60.8 121.53 # CORR_SOURCE5 270 1.0948 angle_coeff @angle:c-c-c harmonic 62.4 111.68 # SOURCE3 2 6.1226 angle_coeff @angle:c-c-ca harmonic 61.6 118.60 # SOURCE4_SOURCE5 90 1.0263 angle_coeff @angle:ca-cc-cc harmonic 67.2 111.04 # SOURCE3 9 7.9455 angle_coeff @angle:ca-cc-cd harmonic 67.6 113.51 # SOURCE3 26 7.4229 angle_coeff @angle:ca-cc-ce harmonic 62.2 127.01 # SOURCE4_SOURCE5 38 1.6763 angle_coeff @angle:ca-cc-h4 harmonic 44.9 129.25 # SOURCE3_SOURCE5 54 1.5632 angle_coeff @angle:ca-cc-ha harmonic 45.8 124.04 # SOURCE3 34 3.6691 angle_coeff @angle:ca-cc-n harmonic 67.9 117.67 # CORR 18 angle_coeff @angle:ca-cc-nc harmonic 67.3 120.59 # CORR_SOURCE5 224 1.0853 angle_coeff @angle:ca-cc-nd harmonic 67.6 123.24 # CORR_SOURCE5 246 2.3557 angle_coeff @angle:ca-cc-nh harmonic 66.8 122.13 # SOURCE4_SOURCE5 20 1.7636 angle_coeff @angle:ca-cc-oh harmonic 69.0 117.55 # CORR_SOURCE5 35 1.9318 angle_coeff @angle:ca-cc-os harmonic 69.5 114.75 # CORR_SOURCE5 247 2.0579 angle_coeff @angle:ca-cc-ss harmonic 61.5 120.80 # CORR_SOURCE5 80 2.1212 angle_coeff @angle:c-cc-c2 harmonic 65.4 121.17 # CORR_SOURCE5 28 1.6484 angle_coeff @angle:c-cc-c3 harmonic 63.3 117.76 # CORR_SOURCE5 566 1.9588 angle_coeff @angle:c-cc-c harmonic 63.2 121.07 # CORR_SOURCE5 128 0.8902 angle_coeff @angle:c-c-cc harmonic 64.0 111.67 # SOURCE3 4 5.5146 angle_coeff @angle:c-cc-ca harmonic 63.0 122.95 # SOURCE3 1 angle_coeff @angle:c-cc-cc harmonic 63.6 122.69 # SOURCE3 2 angle_coeff @angle:cc-c-cc harmonic 64.6 115.84 # CORR_SOURCE5 115 1.4659 angle_coeff @angle:cc-cc-cc harmonic 67.9 110.70 # SOURCE3 54 3.4091 angle_coeff @angle:cc-cc-cd harmonic 68.2 114.19 # SOURCE3 517 6.5960 angle_coeff @angle:cc-cc-ce harmonic 62.8 127.06 # CORR_SOURCE5 61 2.3233 angle_coeff @angle:cc-cc-cf harmonic 65.9 122.72 # CORR_SOURCE5 66 1.9701 angle_coeff @angle:cc-cc-cg harmonic 63.8 125.91 # CORR_SOURCE5 41 1.1646 angle_coeff @angle:c-cc-cd harmonic 65.1 121.35 # CORR_SOURCE5 3554 2.2084 angle_coeff @angle:cc-c-cd harmonic 65.5 112.79 # SOURCE3 1 angle_coeff @angle:c-cc-ce harmonic 63.4 121.57 # CORR_SOURCE5 29 1.1305 angle_coeff @angle:cc-c-ce harmonic 64.4 115.57 # SOURCE4_SOURCE5 14 1.2088 angle_coeff @angle:cc-cc-f harmonic 66.4 119.19 # SOURCE4_SOURCE5 26 0.8983 angle_coeff @angle:c-cc-cg harmonic 65.0 117.88 # SOURCE4_SOURCE5 26 0.6759 angle_coeff @angle:cc-cc-h4 harmonic 45.9 127.96 # SOURCE3_SOURCE5 391 2.1732 angle_coeff @angle:cc-cc-ha harmonic 47.1 121.07 # CORR_SOURCE5 2414 2.2010 angle_coeff @angle:c-cc-cl harmonic 58.2 116.38 # CORR_SOURCE5 50 1.2099 angle_coeff @angle:cc-cc-n2 harmonic 69.2 122.21 # CORR_SOURCE5 37 1.6493 angle_coeff @angle:cc-cc-n harmonic 68.0 119.89 # SOURCE3 36 0.2095 angle_coeff @angle:cc-cc-na harmonic 68.6 117.77 # SOURCE3_SOURCE5 865 1.5665 angle_coeff @angle:cc-cc-nc harmonic 67.6 121.98 # CORR_SOURCE5 141 1.9633 angle_coeff @angle:cc-cc-nd harmonic 71.6 112.56 # SOURCE3 141 4.2871 angle_coeff @angle:cc-cc-nh harmonic 68.2 119.72 # CORR_SOURCE5 348 1.7785 angle_coeff @angle:cc-cc-oh harmonic 68.7 121.27 # CORR_SOURCE5 11 2.2744 angle_coeff @angle:cc-cc-os harmonic 69.5 117.34 # CORR_SOURCE5 217 1.9304 angle_coeff @angle:cc-cc-pd harmonic 80.8 115.36 # SOURCE3 84 angle_coeff @angle:cc-cc-ss harmonic 61.9 120.21 # CORR_SOURCE5 52 2.1160 angle_coeff @angle:cc-cc-sy harmonic 59.2 128.25 # SOURCE4_SOURCE5 20 0.9014 angle_coeff @angle:c-c-cd harmonic 64.0 111.67 # SOURCE3 4 5.5146 angle_coeff @angle:cd-cc-cd harmonic 67.8 120.08 # CORR_SOURCE5 119 1.6139 angle_coeff @angle:cd-cc-ce harmonic 63.7 128.05 # CORR_SOURCE5 350 2.4628 angle_coeff @angle:cd-cc-cl harmonic 57.5 123.41 # CORR_SOURCE5 115 2.1217 angle_coeff @angle:cd-cc-f harmonic 67.3 121.19 # SOURCE4_SOURCE5 82 0.7206 angle_coeff @angle:cd-cc-h4 harmonic 47.3 128.48 # SOURCE3_SOURCE5 3291 2.3189 angle_coeff @angle:cd-cc-ha harmonic 48.5 121.76 # SOURCE3_SOURCE5 4433 1.8701 angle_coeff @angle:cd-cc-n harmonic 68.9 121.33 # SOURCE3_SOURCE5 821 1.9126 angle_coeff @angle:cd-cc-na harmonic 73.4 106.99 # SOURCE3_SOURCE5 3003 2.3845 angle_coeff @angle:cd-cc-nc harmonic 72.2 111.65 # CORR_SOURCE5 1656 1.8430 angle_coeff @angle:cd-cc-nh harmonic 68.4 123.84 # CORR_SOURCE5 152 2.2360 angle_coeff @angle:cd-cc-no harmonic 65.7 128.69 # SOURCE4_SOURCE5 314 1.4409 angle_coeff @angle:cd-cc-oh harmonic 69.5 123.78 # CORR_SOURCE5 251 1.1988 angle_coeff @angle:cd-cc-os harmonic 70.1 120.30 # SOURCE3 64 5.4354 angle_coeff @angle:cd-cc-ss harmonic 64.8 111.55 # CORR_SOURCE5 1048 1.8648 angle_coeff @angle:cd-cc-sy harmonic 60.6 124.55 # CORR_SOURCE5 56 1.7107 angle_coeff @angle:ce-cc-na harmonic 66.1 124.35 # CORR_SOURCE5 87 1.3591 angle_coeff @angle:ce-cc-nc harmonic 67.2 121.10 # CORR_SOURCE5 43 1.2959 angle_coeff @angle:ce-cc-nd harmonic 68.1 121.70 # CORR_SOURCE5 58 1.4179 angle_coeff @angle:ce-cc-os harmonic 68.4 118.76 # CORR_SOURCE5 92 1.3159 angle_coeff @angle:ce-cc-ss harmonic 61.3 121.58 # CORR_SOURCE5 54 1.3126 angle_coeff @angle:c-cc-f harmonic 66.0 116.98 # SOURCE4_SOURCE5 49 0.4690 angle_coeff @angle:cg-cc-na harmonic 67.3 122.61 # SOURCE4_SOURCE5 12 0.9695 angle_coeff @angle:cg-cc-ss harmonic 61.8 120.73 # SOURCE4_SOURCE5 27 0.9221 angle_coeff @angle:cc-c-h4 harmonic 47.1 114.83 # SOURCE4_SOURCE5 25 0.5124 angle_coeff @angle:c-cc-ha harmonic 46.9 116.64 # SOURCE3_SOURCE5 896 1.3075 angle_coeff @angle:cl-cc-na harmonic 59.4 121.12 # SOURCE4_SOURCE5 37 0.7206 angle_coeff @angle:cl-cc-nd harmonic 59.7 122.07 # CORR_SOURCE5 19 1.6973 angle_coeff @angle:cl-cc-ss harmonic 57.8 119.85 # SOURCE4_SOURCE5 27 0.9529 angle_coeff @angle:c-cc-n2 harmonic 67.5 123.93 # CORR_SOURCE5 6 0.0993 angle_coeff @angle:c-cc-n harmonic 67.9 116.37 # CORR_SOURCE5 41 2.4875 angle_coeff @angle:cc-c-n harmonic 69.1 112.70 # SOURCE3_SOURCE5 1124 1.8431 angle_coeff @angle:c-cc-nc harmonic 66.2 123.32 # CORR_SOURCE5 27 2.2025 angle_coeff @angle:cc-c-nd harmonic 67.8 116.24 # CORR_SOURCE5 38 1.0053 angle_coeff @angle:c-cc-nd harmonic 67.6 121.88 # CORR_SOURCE5 54 2.0672 angle_coeff @angle:c-cc-ne harmonic 67.0 119.88 # SOURCE4 6 0.3139 angle_coeff @angle:cc-c-o harmonic 69.1 123.93 # SOURCE3_SOURCE5 3463 2.3073 angle_coeff @angle:c-cc-oh harmonic 69.8 113.66 # CORR_SOURCE5 190 1.6462 angle_coeff @angle:cc-c-oh harmonic 70.0 112.84 # CORR_SOURCE5 184 0.7264 angle_coeff @angle:c-cc-os harmonic 67.9 119.26 # CORR_SOURCE5 104 2.4145 angle_coeff @angle:cc-c-os harmonic 69.4 114.20 # SOURCE3_SOURCE5 427 2.2749 angle_coeff @angle:cc-c-s harmonic 62.1 126.28 # SOURCE4_SOURCE5 69 1.9867 angle_coeff @angle:cc-c-ss harmonic 62.4 112.40 # SOURCE4_SOURCE5 42 0.9902 angle_coeff @angle:cx-cc-nd harmonic 66.0 127.88 # 5/2017 15 1.5594 angle_coeff @angle:cx-cc-os harmonic 68.2 118.06 # 5/2017 13 0.0898 angle_coeff @angle:cd-c-cd harmonic 64.6 115.84 # CORR_SOURCE5 115 1.4659 angle_coeff @angle:cd-c-cx harmonic 63.4 117.42 # 5/2017 24 0.1441 angle_coeff @angle:cd-c-n harmonic 69.1 112.70 # SOURCE3_SOURCE5 1124 1.8431 angle_coeff @angle:cd-c-nc harmonic 67.8 116.24 # CORR_SOURCE5 38 1.0053 angle_coeff @angle:cd-c-nd harmonic 68.6 113.75 # SOURCE4_SOURCE5 28 0.0860 angle_coeff @angle:cd-c-o harmonic 69.1 123.93 # SOURCE3_SOURCE5 3463 2.3073 angle_coeff @angle:cd-c-oh harmonic 70.0 112.84 # CORR_SOURCE5 184 0.7264 angle_coeff @angle:cd-c-os harmonic 69.4 114.20 # SOURCE3_SOURCE5 427 2.2749 angle_coeff @angle:ce-c-ce harmonic 64.0 115.82 # CORR_SOURCE5 103 0.7143 angle_coeff @angle:ce-c-cf harmonic 63.8 116.37 # SOURCE4_SOURCE5 31 1.3157 angle_coeff @angle:ce-c-cx harmonic 63.8 114.98 # 5/2017 36 3.8282 angle_coeff @angle:ce-c-h4 harmonic 46.7 114.89 # SOURCE4_SOURCE5 113 0.4718 angle_coeff @angle:ce-c-ha harmonic 46.7 115.22 # SOURCE3 7 2.4188 angle_coeff @angle:ce-c-n harmonic 67.9 115.22 # CORR_SOURCE5 38 1.1173 angle_coeff @angle:ce-c-o harmonic 68.8 123.20 # SOURCE3_SOURCE5 2306 2.0617 angle_coeff @angle:ce-c-oh harmonic 69.3 113.62 # CORR_SOURCE5 273 1.4501 angle_coeff @angle:ce-c-os harmonic 70.0 110.93 # CORR_SOURCE5 445 1.6899 angle_coeff @angle:ce-c-s harmonic 62.8 122.63 # SOURCE3_SOURCE5 11 1.3034 angle_coeff @angle:ce-c-ss harmonic 62.8 110.49 # SOURCE4_SOURCE5 13 0.5852 angle_coeff @angle:cf-c-cf harmonic 64.0 115.82 # CORR_SOURCE5 103 0.7143 angle_coeff @angle:cf-c-ha harmonic 46.7 115.22 # SOURCE3 7 angle_coeff @angle:cf-c-n harmonic 67.9 115.22 # CORR_SOURCE5 38 1.1173 angle_coeff @angle:cf-c-o harmonic 68.8 123.20 # SOURCE3_SOURCE5 2306 2.0617 angle_coeff @angle:cf-c-oh harmonic 69.3 113.62 # CORR_SOURCE5 273 1.4501 angle_coeff @angle:cf-c-os harmonic 70.0 110.93 # CORR_SOURCE5 445 1.6899 angle_coeff @angle:cf-c-s harmonic 62.8 122.63 # SOURCE3_SOURCE5 11 1.3034 angle_coeff @angle:cg-c-cg harmonic 65.5 115.38 # SOURCE3 1 angle_coeff @angle:cg-c-ha harmonic 47.8 113.90 # SOURCE2 1 angle_coeff @angle:cg-c-o harmonic 70.3 121.78 # SOURCE3_SOURCE5 13 0.8393 angle_coeff @angle:c-c-h4 harmonic 44.8 115.80 # SOURCE4_SOURCE5 17 0.7492 angle_coeff @angle:h4-cc-n harmonic 50.8 115.69 # SOURCE3_SOURCE5 425 0.9142 angle_coeff @angle:h4-cc-na harmonic 49.8 120.53 # SOURCE3_SOURCE5 1801 1.3882 angle_coeff @angle:h4-cc-nc harmonic 50.0 121.14 # SOURCE3_SOURCE5 574 0.5658 angle_coeff @angle:h4-cc-nd harmonic 52.1 118.47 # SOURCE3_SOURCE5 435 1.3360 angle_coeff @angle:h4-cc-os harmonic 51.8 114.90 # SOURCE3_SOURCE5 456 0.8638 angle_coeff @angle:h4-cc-ss harmonic 42.1 119.97 # SOURCE3_SOURCE5 496 0.7119 angle_coeff @angle:h5-cc-n harmonic 50.8 115.70 # CORR_SOURCE5 41 0.7665 angle_coeff @angle:h5-cc-na harmonic 49.6 121.55 # SOURCE3_SOURCE5 1138 0.7136 angle_coeff @angle:h5-cc-nc harmonic 49.6 122.92 # SOURCE3_SOURCE5 136 0.3532 angle_coeff @angle:h5-cc-nd harmonic 50.6 125.52 # SOURCE3_SOURCE5 1309 0.7276 angle_coeff @angle:h5-cc-os harmonic 51.4 116.83 # SOURCE3_SOURCE5 42 1.3051 angle_coeff @angle:h5-cc-ss harmonic 41.9 121.02 # SOURCE3_SOURCE5 46 0.6462 angle_coeff @angle:c-c-ha harmonic 44.9 115.43 # SOURCE2 3 0.6549 angle_coeff @angle:ha-cc-na harmonic 49.6 121.50 # SOURCE2 1 angle_coeff @angle:ha-cc-nc harmonic 50.9 116.54 # SOURCE3 5 1.4482 angle_coeff @angle:ha-cc-nd harmonic 52.0 118.88 # SOURCE3 20 2.8923 angle_coeff @angle:ha-cc-os harmonic 52.8 110.86 # SOURCE3 7 1.3846 angle_coeff @angle:ha-cc-pd harmonic 53.6 121.76 # SOURCE3 84 angle_coeff @angle:ha-cc-ss harmonic 41.8 121.64 # SOURCE2 5 1.3276 angle_coeff @angle:ch-c-ch harmonic 65.5 115.38 # SOURCE3 1 angle_coeff @angle:ch-c-ha harmonic 47.8 113.90 # SOURCE2 1 angle_coeff @angle:ch-c-o harmonic 70.3 121.78 # SOURCE3_SOURCE5 13 0.8393 angle_coeff @angle:cl-c-cl harmonic 53.7 111.30 # SOURCE2 1 angle_coeff @angle:cl-c-f harmonic 58.0 112.00 # SOURCE2 1 angle_coeff @angle:cl-c-ha harmonic 39.5 109.90 # SOURCE2 1 angle_coeff @angle:cl-c-o harmonic 58.8 120.69 # SOURCE3_SOURCE5 14 1.1076 angle_coeff @angle:cl-c-s harmonic 56.1 127.60 # SOURCE2 1 angle_coeff @angle:c-c-n harmonic 66.8 112.74 # SOURCE4_SOURCE5 157 2.1770 angle_coeff @angle:na-cc-nc harmonic 70.6 121.95 # CORR_SOURCE5 321 1.6221 angle_coeff @angle:na-cc-nd harmonic 74.9 112.22 # SOURCE3_SOURCE5 2726 1.5103 angle_coeff @angle:na-cc-no harmonic 68.3 124.59 # SOURCE4_SOURCE5 162 0.8093 angle_coeff @angle:na-cc-oh harmonic 72.9 117.48 # SOURCE4_SOURCE5 39 0.9806 angle_coeff @angle:na-cc-sx harmonic 63.2 117.02 # SOURCE4_SOURCE5 32 0.3937 angle_coeff @angle:na-cc-sy harmonic 63.1 120.46 # SOURCE4_SOURCE5 15 1.7292 angle_coeff @angle:nc-cc-nd harmonic 74.0 115.83 # CORR_SOURCE5 309 1.2424 angle_coeff @angle:nc-cc-nh harmonic 72.1 117.23 # CORR_SOURCE5 51 1.7463 angle_coeff @angle:nc-cc-no harmonic 69.3 121.73 # SOURCE4_SOURCE5 17 0.8729 angle_coeff @angle:nc-cc-ss harmonic 63.4 122.64 # SOURCE3_SOURCE5 10 1.3100 angle_coeff @angle:nd-cc-nd harmonic 71.9 128.07 # SOURCE4_SOURCE5 17 0.2580 angle_coeff @angle:nd-cc-ne harmonic 69.9 129.01 # SOURCE4_SOURCE5 20 1.2478 angle_coeff @angle:nd-cc-nh harmonic 72.4 120.65 # SOURCE3_SOURCE5 554 1.6769 angle_coeff @angle:nd-cc-no harmonic 70.2 122.75 # SOURCE4_SOURCE5 80 0.3006 angle_coeff @angle:nd-cc-oh harmonic 73.5 121.12 # CORR_SOURCE5 31 1.3923 angle_coeff @angle:nd-cc-os harmonic 74.4 116.74 # CORR_SOURCE5 156 2.0183 angle_coeff @angle:nd-cc-sh harmonic 62.8 124.97 # SOURCE4_SOURCE5 18 0.8493 angle_coeff @angle:nd-cc-ss harmonic 66.0 114.51 # SOURCE3 8 0.3449 angle_coeff @angle:nd-cc-sx harmonic 60.9 127.74 # SOURCE4_SOURCE5 33 0.6804 angle_coeff @angle:nd-cc-sy harmonic 62.9 123.03 # SOURCE4_SOURCE5 33 1.1587 angle_coeff @angle:ne-cc-ss harmonic 64.8 117.03 # SOURCE4_SOURCE5 17 0.2106 angle_coeff @angle:nh-cc-nh harmonic 72.4 115.96 # SOURCE3 1 angle_coeff @angle:nh-cc-os harmonic 72.9 116.68 # CORR_SOURCE5 36 0.7439 angle_coeff @angle:nh-cc-ss harmonic 63.6 121.81 # CORR_SOURCE5 128 1.0728 angle_coeff @angle:n-cc-n2 harmonic 73.2 119.42 # SOURCE4_SOURCE5 28 1.2985 angle_coeff @angle:n-cc-na harmonic 70.2 122.12 # CORR_SOURCE5 15 1.1276 angle_coeff @angle:n-cc-nc harmonic 69.3 126.23 # CORR_SOURCE5 118 0.4381 angle_coeff @angle:n-cc-nd harmonic 71.5 123.00 # CORR_SOURCE5 354 1.4352 angle_coeff @angle:n-cc-nh harmonic 71.9 116.94 # CORR_SOURCE5 126 0.5956 angle_coeff @angle:no-cc-os harmonic 71.1 117.55 # SOURCE4_SOURCE5 144 0.2521 angle_coeff @angle:no-cc-ss harmonic 63.2 121.06 # SOURCE4_SOURCE5 33 0.2051 angle_coeff @angle:n-cc-ss harmonic 63.2 122.88 # CORR_SOURCE5 82 1.5666 angle_coeff @angle:c-c-o harmonic 67.2 120.85 # SOURCE4_SOURCE5 712 2.3365 angle_coeff @angle:c-c-oh harmonic 67.9 112.07 # SOURCE3_SOURCE5 45 0.4339 angle_coeff @angle:c-c-os harmonic 68.0 111.41 # SOURCE4_SOURCE5 34 0.4577 angle_coeff @angle:os-cc-ss harmonic 64.7 119.28 # SOURCE3_SOURCE5 10 1.6753 angle_coeff @angle:ss-cc-ss harmonic 61.8 121.37 # CORR 22 angle_coeff @angle:ss-cc-sy harmonic 61.2 121.70 # CORR_SOURCE5 43 0.4842 angle_coeff @angle:cx-c-cx harmonic 63.6 113.92 # 5/2017 7 5.3745 angle_coeff @angle:cx-c-n harmonic 67.5 114.57 # 5/2017 35 1.0174 angle_coeff @angle:cx-c-o harmonic 68.3 122.72 # 5/2017 269 2.2381 angle_coeff @angle:cx-c-oh harmonic 69.1 112.58 # 5/2017 33 1.5746 angle_coeff @angle:cx-c-os harmonic 69.2 111.65 # 5/2017 39 1.4289 angle_coeff @angle:cy-c-cy harmonic 68.5 92.18 # 5/2017 10 0.6930 angle_coeff @angle:cy-c-n harmonic 66.1 114.77 # 5/2017 9 1.0901 angle_coeff @angle:cy-c-o harmonic 63.4 135.23 # 5/2017 412 1.4111 angle_coeff @angle:cy-c-oh harmonic 67.8 112.06 # 5/2017 12 0.6651 angle_coeff @angle:cy-c-os harmonic 67.9 111.21 # 5/2017 6 0.3594 angle_coeff @angle:c2-cd-c3 harmonic 63.2 126.11 # SOURCE3 2 angle_coeff @angle:c2-cd-ca harmonic 64.9 124.42 # CORR_SOURCE5 25 1.8245 angle_coeff @angle:c2-cd-cc harmonic 69.1 117.02 # SOURCE3 2 angle_coeff @angle:c2-cd-cd harmonic 66.2 122.19 # CORR_SOURCE5 46 2.3853 angle_coeff @angle:c2-cd-ha harmonic 48.7 122.72 # SOURCE3 2 angle_coeff @angle:c2-cd-n harmonic 68.3 124.91 # SOURCE3_SOURCE5 5 1.6803 angle_coeff @angle:c2-cd-os harmonic 70.1 121.42 # CORR_SOURCE5 24 0.9570 angle_coeff @angle:c3-cd-ca harmonic 61.3 126.52 # CORR_SOURCE5 370 1.8946 angle_coeff @angle:c3-cd-cc harmonic 64.7 119.45 # SOURCE3 35 8.2040 angle_coeff @angle:c3-cd-cd harmonic 64.6 115.97 # SOURCE3 4 3.0507 angle_coeff @angle:c3-cd-ce harmonic 65.3 117.84 # CORR 2 angle_coeff @angle:c3-cd-ha harmonic 45.0 121.52 # SOURCE3 32 3.2091 angle_coeff @angle:c3-cd-n2 harmonic 66.0 125.69 # CORR_SOURCE5 12 1.9935 angle_coeff @angle:c3-cd-n harmonic 66.2 119.19 # CORR_SOURCE5 107 2.1078 angle_coeff @angle:c3-cd-na harmonic 65.3 122.73 # CORR_SOURCE5 961 1.6482 angle_coeff @angle:c3-cd-nc harmonic 66.5 122.41 # CORR_SOURCE5 653 1.6992 angle_coeff @angle:c3-cd-nd harmonic 66.0 120.95 # CORR_SOURCE5 456 0.8756 angle_coeff @angle:c3-cd-os harmonic 67.6 116.80 # CORR_SOURCE5 306 0.8990 angle_coeff @angle:c3-cd-ss harmonic 60.8 121.53 # CORR_SOURCE5 270 1.0948 angle_coeff @angle:ca-cd-cc harmonic 67.6 113.51 # SOURCE3 26 7.4229 angle_coeff @angle:ca-cd-cd harmonic 67.2 111.04 # SOURCE3 9 7.9455 angle_coeff @angle:ca-cd-ce harmonic 64.6 124.90 # SOURCE4_SOURCE5 41 1.7178 angle_coeff @angle:ca-cd-h4 harmonic 44.9 129.25 # SOURCE3_SOURCE5 54 1.5632 angle_coeff @angle:ca-cd-ha harmonic 45.8 124.04 # SOURCE3 34 3.6691 angle_coeff @angle:ca-cd-n harmonic 67.9 117.67 # CORR 18 angle_coeff @angle:ca-cd-na harmonic 66.3 123.45 # SOURCE4 39 1.9138 angle_coeff @angle:ca-cd-nc harmonic 67.6 123.24 # CORR_SOURCE5 246 2.3557 angle_coeff @angle:ca-cd-nd harmonic 67.3 120.59 # CORR_SOURCE5 224 1.0853 angle_coeff @angle:ca-cd-oh harmonic 69.0 117.55 # CORR_SOURCE5 35 1.9318 angle_coeff @angle:ca-cd-os harmonic 69.5 114.75 # CORR_SOURCE5 247 2.0579 angle_coeff @angle:ca-cd-ss harmonic 61.5 120.80 # CORR_SOURCE5 80 2.1212 angle_coeff @angle:c-cd-c2 harmonic 65.4 121.17 # CORR_SOURCE5 28 1.6484 angle_coeff @angle:c-cd-c3 harmonic 63.3 117.76 # CORR_SOURCE5 566 1.9588 angle_coeff @angle:c-cd-c harmonic 63.2 121.07 # CORR_SOURCE5 128 0.8902 angle_coeff @angle:c-cd-ca harmonic 63.0 122.95 # SOURCE3 1 angle_coeff @angle:c-cd-cc harmonic 65.1 121.35 # CORR_SOURCE5 3554 2.2084 angle_coeff @angle:cc-cd-cc harmonic 67.8 120.08 # CORR_SOURCE5 119 1.6139 angle_coeff @angle:cc-cd-cd harmonic 68.2 114.19 # SOURCE3 517 6.5960 angle_coeff @angle:cc-cd-cf harmonic 63.7 128.05 # CORR_SOURCE5 350 2.4628 angle_coeff @angle:cc-cd-ch harmonic 65.0 125.79 # SOURCE4_SOURCE5 84 1.6445 angle_coeff @angle:cc-cd-cl harmonic 57.5 123.41 # CORR_SOURCE5 115 2.1217 angle_coeff @angle:cc-cd-cy harmonic 63.9 121.98 # 5/2017 12 0.8462 angle_coeff @angle:c-cd-cd harmonic 63.6 122.69 # SOURCE3 2 angle_coeff @angle:c-cd-cf harmonic 63.4 121.57 # CORR_SOURCE5 29 1.1305 angle_coeff @angle:cc-cd-h4 harmonic 47.3 128.48 # SOURCE3_SOURCE5 3291 2.3189 angle_coeff @angle:cc-cd-ha harmonic 48.5 121.76 # SOURCE3_SOURCE5 4433 1.8701 angle_coeff @angle:c-cd-cl harmonic 58.2 116.38 # CORR_SOURCE5 50 1.2099 angle_coeff @angle:cc-cd-n harmonic 68.9 121.33 # SOURCE3_SOURCE5 821 1.9126 angle_coeff @angle:cc-cd-na harmonic 73.4 106.99 # SOURCE3_SOURCE5 3003 2.3845 angle_coeff @angle:cc-cd-nc harmonic 69.8 123.82 # SOURCE4_SOURCE5 28 0.3678 angle_coeff @angle:cc-cd-nd harmonic 72.2 111.65 # CORR_SOURCE5 1656 1.8430 angle_coeff @angle:cc-cd-nh harmonic 68.4 123.84 # CORR_SOURCE5 152 2.2360 angle_coeff @angle:cc-cd-oh harmonic 69.5 123.78 # CORR_SOURCE5 251 1.1988 angle_coeff @angle:cc-cd-os harmonic 70.1 120.30 # SOURCE3 64 5.4354 angle_coeff @angle:cc-cd-ss harmonic 64.8 111.55 # CORR_SOURCE5 1048 1.8648 angle_coeff @angle:cc-cd-sy harmonic 60.6 124.55 # CORR_SOURCE5 56 1.7107 angle_coeff @angle:cd-cd-cd harmonic 67.9 110.70 # SOURCE3 54 3.4091 angle_coeff @angle:cd-cd-ce harmonic 65.9 122.72 # CORR_SOURCE5 66 1.9701 angle_coeff @angle:cd-cd-cf harmonic 62.8 127.06 # CORR_SOURCE5 61 2.3233 angle_coeff @angle:cd-cd-ch harmonic 63.8 125.91 # CORR_SOURCE5 41 1.1646 angle_coeff @angle:cd-cd-cy harmonic 62.7 123.00 # 5/2017 7 0.2293 angle_coeff @angle:cd-cd-h4 harmonic 45.9 127.96 # SOURCE3_SOURCE5 391 2.1732 angle_coeff @angle:cd-cd-ha harmonic 47.1 121.07 # CORR_SOURCE5 2414 2.2010 angle_coeff @angle:cd-cd-n2 harmonic 69.2 122.21 # CORR_SOURCE5 37 1.6493 angle_coeff @angle:cd-cd-n harmonic 68.0 119.89 # SOURCE3 36 0.2095 angle_coeff @angle:cd-cd-na harmonic 68.6 117.77 # SOURCE3_SOURCE5 832 1.6037 angle_coeff @angle:cd-cd-nc harmonic 71.6 112.56 # SOURCE3 141 4.2871 angle_coeff @angle:cd-cd-nd harmonic 67.6 121.98 # CORR_SOURCE5 141 1.9633 angle_coeff @angle:cd-cd-nh harmonic 68.2 119.72 # CORR_SOURCE5 348 1.7785 angle_coeff @angle:cd-cd-oh harmonic 68.7 121.27 # CORR_SOURCE5 11 2.2744 angle_coeff @angle:cd-cd-os harmonic 69.5 117.34 # CORR_SOURCE5 217 1.9304 angle_coeff @angle:cd-cd-pc harmonic 80.8 115.36 # SOURCE3 84 3.2889 angle_coeff @angle:cd-cd-ss harmonic 61.9 120.21 # CORR_SOURCE5 52 2.1160 angle_coeff @angle:ce-cd-nd harmonic 68.7 123.98 # SOURCE4_SOURCE5 10 2.4097 angle_coeff @angle:cf-cd-na harmonic 66.1 124.35 # CORR_SOURCE5 87 1.3591 angle_coeff @angle:cf-cd-nc harmonic 68.1 121.70 # CORR_SOURCE5 58 1.4179 angle_coeff @angle:cf-cd-nd harmonic 67.2 121.10 # CORR_SOURCE5 43 1.2959 angle_coeff @angle:cf-cd-os harmonic 68.4 118.76 # CORR_SOURCE5 92 1.3159 angle_coeff @angle:cf-cd-ss harmonic 61.3 121.58 # CORR_SOURCE5 54 1.3126 angle_coeff @angle:c-cd-h4 harmonic 46.6 118.19 # SOURCE4_SOURCE5 16 0.2226 angle_coeff @angle:c-cd-ha harmonic 46.9 116.64 # SOURCE3_SOURCE5 896 1.3075 angle_coeff @angle:cl-cd-nc harmonic 59.7 122.07 # CORR_SOURCE5 19 1.6973 angle_coeff @angle:c-cd-n2 harmonic 67.5 123.93 # CORR_SOURCE5 6 0.0993 angle_coeff @angle:c-cd-n harmonic 67.9 116.37 # CORR_SOURCE5 41 2.4875 angle_coeff @angle:c-cd-nc harmonic 67.6 121.88 # CORR_SOURCE5 54 2.0672 angle_coeff @angle:c-cd-nd harmonic 66.2 123.32 # CORR_SOURCE5 27 2.2025 angle_coeff @angle:c-cd-oh harmonic 69.8 113.66 # CORR_SOURCE5 190 1.6462 angle_coeff @angle:c-cd-os harmonic 67.9 119.26 # CORR_SOURCE5 104 2.4145 angle_coeff @angle:h4-cd-n harmonic 50.8 115.69 # SOURCE3_SOURCE5 425 0.9142 angle_coeff @angle:h4-cd-na harmonic 49.8 120.53 # SOURCE3_SOURCE5 1801 1.3882 angle_coeff @angle:h4-cd-nc harmonic 52.1 118.47 # SOURCE3_SOURCE5 435 1.3360 angle_coeff @angle:h4-cd-nd harmonic 50.0 121.14 # SOURCE3_SOURCE5 574 0.5658 angle_coeff @angle:h4-cd-os harmonic 51.8 114.90 # SOURCE3_SOURCE5 456 0.8638 angle_coeff @angle:h4-cd-ss harmonic 42.1 119.97 # SOURCE3_SOURCE5 496 0.7119 angle_coeff @angle:h5-cd-n harmonic 50.8 115.70 # CORR_SOURCE5 41 0.7665 angle_coeff @angle:h5-cd-na harmonic 49.6 121.55 # SOURCE3_SOURCE5 1138 0.7136 angle_coeff @angle:h5-cd-nc harmonic 50.6 125.52 # SOURCE3_SOURCE5 1309 0.7276 angle_coeff @angle:h5-cd-nd harmonic 49.6 122.92 # SOURCE3_SOURCE5 136 0.3532 angle_coeff @angle:h5-cd-os harmonic 51.4 116.83 # SOURCE3_SOURCE5 42 1.3051 angle_coeff @angle:h5-cd-ss harmonic 41.9 121.02 # SOURCE3_SOURCE5 46 0.6462 angle_coeff @angle:ha-cd-na harmonic 49.6 121.50 # SOURCE2 1 angle_coeff @angle:ha-cd-nc harmonic 52.0 118.88 # SOURCE3 20 2.8923 angle_coeff @angle:ha-cd-nd harmonic 50.9 116.54 # SOURCE3 5 1.4482 angle_coeff @angle:ha-cd-os harmonic 52.8 110.86 # SOURCE3 7 1.3846 angle_coeff @angle:ha-cd-pc harmonic 53.6 121.76 # SOURCE3 84 2.2216 angle_coeff @angle:ha-cd-ss harmonic 41.8 121.64 # SOURCE2 5 angle_coeff @angle:na-cd-nc harmonic 74.9 112.22 # SOURCE3_SOURCE5 2726 1.5103 angle_coeff @angle:na-cd-nd harmonic 70.6 121.95 # CORR_SOURCE5 321 1.6221 angle_coeff @angle:na-cd-nh harmonic 71.8 117.28 # SOURCE4_SOURCE5 100 1.6359 angle_coeff @angle:na-cd-ss harmonic 66.4 111.46 # SOURCE4 20 0.8600 angle_coeff @angle:nc-cd-nd harmonic 74.0 115.83 # CORR_SOURCE5 309 1.2424 angle_coeff @angle:nc-cd-nh harmonic 72.4 120.65 # SOURCE3_SOURCE5 554 1.6769 angle_coeff @angle:nc-cd-oh harmonic 73.5 121.12 # CORR_SOURCE5 31 1.3923 angle_coeff @angle:nc-cd-os harmonic 74.4 116.74 # CORR_SOURCE5 156 2.0183 angle_coeff @angle:nc-cd-ss harmonic 66.0 114.51 # SOURCE3 8 0.3449 angle_coeff @angle:nd-cd-nd harmonic 69.8 125.70 # SOURCE4_SOURCE5 31 0.5900 angle_coeff @angle:nd-cd-nh harmonic 72.1 117.23 # CORR_SOURCE5 51 1.7463 angle_coeff @angle:nd-cd-ss harmonic 63.4 122.64 # SOURCE3_SOURCE5 10 1.3100 angle_coeff @angle:nh-cd-nh harmonic 72.4 115.96 # SOURCE3 1 angle_coeff @angle:nh-cd-os harmonic 72.9 116.68 # CORR_SOURCE5 36 0.7439 angle_coeff @angle:nh-cd-ss harmonic 63.6 121.81 # CORR_SOURCE5 128 1.0728 angle_coeff @angle:n-cd-na harmonic 70.2 122.12 # CORR_SOURCE5 15 1.1276 angle_coeff @angle:n-cd-nc harmonic 71.5 123.00 # CORR_SOURCE5 354 1.4352 angle_coeff @angle:n-cd-nd harmonic 69.3 126.23 # CORR_SOURCE5 118 0.4381 angle_coeff @angle:n-cd-nh harmonic 71.9 116.94 # CORR_SOURCE5 126 0.5956 angle_coeff @angle:n-cd-ss harmonic 63.2 122.88 # CORR_SOURCE5 82 1.5666 angle_coeff @angle:oh-cd-os harmonic 75.7 111.61 # SOURCE4_SOURCE5 12 1.1909 angle_coeff @angle:os-cd-ss harmonic 64.7 119.28 # SOURCE3_SOURCE5 10 1.6753 angle_coeff @angle:ss-cd-ss harmonic 61.8 121.37 # CORR 22 angle_coeff @angle:ss-cd-sy harmonic 61.2 121.70 # CORR_SOURCE5 43 0.4842 angle_coeff @angle:c2-ce-c3 harmonic 64.0 122.53 # SOURCE3_SOURCE5 882 1.9288 angle_coeff @angle:c2-ce-ca harmonic 65.3 121.78 # SOURCE3_SOURCE5 11 1.7099 angle_coeff @angle:c2-ce-cc harmonic 65.5 123.32 # CORR_SOURCE5 132 1.9068 angle_coeff @angle:c2-ce-ce harmonic 65.4 123.26 # SOURCE3_SOURCE5 791 1.8772 angle_coeff @angle:c2-ce-cg harmonic 66.5 122.09 # CORR_SOURCE5 54 1.3612 angle_coeff @angle:c2-ce-cl harmonic 57.8 119.76 # SOURCE4_SOURCE5 62 1.3986 angle_coeff @angle:c2-ce-h4 harmonic 48.6 124.55 # SOURCE4_SOURCE5 43 1.6498 angle_coeff @angle:c2-ce-ha harmonic 49.6 119.94 # SOURCE3_SOURCE5 1439 1.4338 angle_coeff @angle:c2-ce-n1 harmonic 72.3 118.23 # SOURCE4_SOURCE5 18 0.9047 angle_coeff @angle:c2-ce-n2 harmonic 69.9 128.70 # SOURCE3 1 angle_coeff @angle:c2-ce-na harmonic 69.1 119.19 # SOURCE4_SOURCE5 10 0.8452 angle_coeff @angle:c2-ce-ne harmonic 70.1 118.32 # SOURCE3 7 1.0468 angle_coeff @angle:c2-ce-oh harmonic 70.1 123.70 # SOURCE4_SOURCE5 27 1.7525 angle_coeff @angle:c2-ce-p2 harmonic 77.8 118.24 # SOURCE3 1 angle_coeff @angle:c2-ce-pe harmonic 77.5 118.76 # SOURCE3 8 2.3984 angle_coeff @angle:c2-ce-px harmonic 77.1 119.72 # SOURCE3 6 0.5213 angle_coeff @angle:c2-ce-py harmonic 76.9 122.18 # SOURCE3_SOURCE5 12 1.9482 angle_coeff @angle:c2-ce-sx harmonic 61.1 119.21 # SOURCE3_SOURCE5 14 0.9863 angle_coeff @angle:c2-ce-sy harmonic 61.8 120.20 # SOURCE3_SOURCE5 17 1.3599 angle_coeff @angle:c3-ce-ca harmonic 62.5 119.24 # CORR_SOURCE5 312 1.7689 angle_coeff @angle:c3-ce-cc harmonic 63.2 118.03 # CORR_SOURCE5 77 1.5840 angle_coeff @angle:c3-ce-ce harmonic 63.4 117.12 # CORR_SOURCE5 524 1.4790 angle_coeff @angle:c3-ce-cf harmonic 63.9 122.38 # CORR_SOURCE5 490 2.0752 angle_coeff @angle:c3-ce-cg harmonic 63.9 117.22 # SOURCE4_SOURCE5 34 1.7153 angle_coeff @angle:c3-ce-n2 harmonic 66.5 122.73 # CORR_SOURCE5 149 1.8752 angle_coeff @angle:c3-ce-nf harmonic 66.9 120.68 # SOURCE4_SOURCE5 13 2.1196 angle_coeff @angle:c3-ce-nh harmonic 65.6 119.56 # SOURCE4_SOURCE5 10 1.0079 angle_coeff @angle:ca-ce-ca harmonic 63.7 117.83 # CORR_SOURCE5 210 0.9675 angle_coeff @angle:ca-ce-cc harmonic 64.1 118.13 # CORR_SOURCE5 30 0.7112 angle_coeff @angle:ca-ce-ce harmonic 63.6 119.54 # SOURCE4_SOURCE5 32 1.9209 angle_coeff @angle:ca-ce-cf harmonic 63.7 127.52 # CORR_SOURCE5 599 1.6916 angle_coeff @angle:ca-ce-cl harmonic 57.9 114.59 # SOURCE4_SOURCE5 14 1.1195 angle_coeff @angle:ca-ce-h4 harmonic 46.6 116.99 # SOURCE4_SOURCE5 255 1.0051 angle_coeff @angle:ca-ce-ha harmonic 47.0 115.13 # CORR_SOURCE5 720 0.9389 angle_coeff @angle:ca-ce-n2 harmonic 68.2 120.72 # SOURCE3 1 angle_coeff @angle:ca-ce-nf harmonic 67.8 121.71 # CORR_SOURCE5 49 2.1313 angle_coeff @angle:ca-ce-nh harmonic 67.7 115.58 # SOURCE4_SOURCE5 240 1.0372 angle_coeff @angle:ca-ce-oh harmonic 68.8 116.10 # CORR_SOURCE5 15 0.6417 angle_coeff @angle:ca-ce-os harmonic 68.4 115.91 # SOURCE4_SOURCE5 25 1.4247 angle_coeff @angle:ca-ce-ss harmonic 61.5 117.52 # SOURCE4_SOURCE5 14 1.2435 angle_coeff @angle:c-ce-c2 harmonic 65.5 120.42 # SOURCE3 13 1.8877 angle_coeff @angle:c-ce-c3 harmonic 62.9 117.22 # CORR_SOURCE5 558 2.2754 angle_coeff @angle:c-ce-c harmonic 62.3 122.23 # CORR_SOURCE5 52 2.1518 angle_coeff @angle:c-ce-ca harmonic 63.4 118.28 # SOURCE4_SOURCE5 25 1.6999 angle_coeff @angle:cc-ce-cd harmonic 63.2 130.61 # SOURCE4_SOURCE5 24 1.1422 angle_coeff @angle:cc-ce-cf harmonic 64.6 126.14 # CORR_SOURCE5 122 1.8142 angle_coeff @angle:c-ce-cd harmonic 65.0 120.77 # CORR_SOURCE5 15 1.8896 angle_coeff @angle:c-ce-ce harmonic 63.1 120.98 # SOURCE4_SOURCE5 53 2.2319 angle_coeff @angle:c-ce-cf harmonic 63.8 126.41 # SOURCE3 2 5.7847 angle_coeff @angle:c-ce-cg harmonic 64.4 118.42 # SOURCE4_SOURCE5 49 1.0600 angle_coeff @angle:cc-ce-h4 harmonic 47.4 115.68 # SOURCE4_SOURCE5 77 0.8454 angle_coeff @angle:cc-ce-ha harmonic 47.5 115.44 # CORR_SOURCE5 179 0.9381 angle_coeff @angle:c-ce-cl harmonic 57.6 115.47 # SOURCE4_SOURCE5 25 1.2041 angle_coeff @angle:cc-ce-n2 harmonic 68.8 120.96 # CORR_SOURCE5 102 2.2421 angle_coeff @angle:cc-ce-nh harmonic 67.6 118.05 # SOURCE4_SOURCE5 21 1.8052 angle_coeff @angle:c-ce-cy harmonic 72.3 88.56 # 5/2017 34 1.2419 angle_coeff @angle:cd-ce-ce harmonic 64.7 124.35 # CORR_SOURCE5 18 1.4583 angle_coeff @angle:cd-ce-ha harmonic 50.1 114.95 # CORR_SOURCE5 95 1.4175 angle_coeff @angle:ce-ce-ce harmonic 63.4 122.11 # SOURCE3_SOURCE5 9 2.4680 angle_coeff @angle:ce-ce-cf harmonic 65.0 124.24 # CORR_SOURCE5 866 1.6941 angle_coeff @angle:ce-ce-cl harmonic 57.5 117.22 # SOURCE4_SOURCE5 35 0.8344 angle_coeff @angle:ce-ce-h4 harmonic 46.9 118.13 # CORR_SOURCE5 44 1.1161 angle_coeff @angle:ce-ce-ha harmonic 47.2 116.65 # SOURCE3_SOURCE5 1159 0.9686 angle_coeff @angle:ce-ce-n1 harmonic 66.6 127.15 # CORR 4 angle_coeff @angle:ce-ce-n2 harmonic 69.3 118.93 # CORR_SOURCE5 13 1.3210 angle_coeff @angle:ce-ce-oh harmonic 69.1 116.85 # SOURCE4_SOURCE5 30 1.7182 angle_coeff @angle:cf-ce-cg harmonic 66.1 123.13 # CORR_SOURCE5 115 2.1292 angle_coeff @angle:cf-ce-cy harmonic 60.3 137.46 # 5/2017 18 1.4229 angle_coeff @angle:cf-ce-h4 harmonic 48.8 122.95 # SOURCE4_SOURCE5 23 1.1580 angle_coeff @angle:cf-ce-ha harmonic 49.8 118.22 # CORR_SOURCE5 1522 1.3445 angle_coeff @angle:cf-ce-n1 harmonic 71.7 119.94 # SOURCE4_SOURCE5 13 1.8896 angle_coeff @angle:cf-ce-n harmonic 72.3 108.39 # CORR_SOURCE5 86 1.0066 angle_coeff @angle:cf-ce-nh harmonic 69.2 121.38 # SOURCE4_SOURCE5 39 1.7667 angle_coeff @angle:cf-ce-oh harmonic 70.6 121.69 # CORR_SOURCE5 37 1.2824 angle_coeff @angle:cg-ce-cg harmonic 66.2 116.52 # CORR_SOURCE5 35 1.1031 angle_coeff @angle:cg-ce-ha harmonic 48.1 116.46 # CORR_SOURCE5 58 0.6523 angle_coeff @angle:cg-ce-n1 harmonic 69.6 119.50 # CORR 2 angle_coeff @angle:cg-ce-n2 harmonic 69.6 121.14 # SOURCE4_SOURCE5 14 0.8974 angle_coeff @angle:c-ce-ha harmonic 46.5 116.46 # SOURCE3_SOURCE5 1028 1.3091 angle_coeff @angle:c-ce-n harmonic 66.0 118.45 # CORR_SOURCE5 213 1.4857 angle_coeff @angle:c-ce-nh harmonic 67.6 115.36 # CORR_SOURCE5 28 2.1980 angle_coeff @angle:c-ce-oh harmonic 68.7 115.76 # SOURCE4_SOURCE5 20 2.0254 angle_coeff @angle:c-ce-os harmonic 68.6 114.67 # SOURCE4_SOURCE5 47 2.1291 angle_coeff @angle:h4-ce-n1 harmonic 52.5 116.64 # SOURCE4_SOURCE5 19 0.4343 angle_coeff @angle:h4-ce-n2 harmonic 52.1 121.48 # CORR_SOURCE5 257 1.1842 angle_coeff @angle:h4-ce-ne harmonic 50.3 115.65 # SOURCE4_SOURCE5 19 1.8165 angle_coeff @angle:ha-ce-n1 harmonic 52.7 115.96 # CORR 4 angle_coeff @angle:ha-ce-n2 harmonic 52.6 119.51 # SOURCE3 2 0.4623 angle_coeff @angle:ha-ce-ne harmonic 49.7 118.59 # SOURCE3 5 1.1113 angle_coeff @angle:ha-ce-nh harmonic 50.6 114.99 # CORR 2 angle_coeff @angle:ha-ce-p2 harmonic 51.4 120.11 # SOURCE3 1 angle_coeff @angle:ha-ce-pe harmonic 51.4 119.33 # SOURCE3 6 0.8966 angle_coeff @angle:ha-ce-px harmonic 51.6 117.90 # SOURCE3 6 0.1809 angle_coeff @angle:ha-ce-py harmonic 52.1 117.99 # SOURCE3_SOURCE5 11 0.7169 angle_coeff @angle:ha-ce-sx harmonic 41.3 115.45 # SOURCE3 3 0.6640 angle_coeff @angle:ha-ce-sy harmonic 42.2 114.86 # SOURCE3 3 0.4717 angle_coeff @angle:n2-ce-nh harmonic 71.3 125.09 # CORR_SOURCE5 163 1.6803 angle_coeff @angle:n2-ce-os harmonic 74.5 117.95 # SOURCE4_SOURCE5 19 0.3524 angle_coeff @angle:n2-ce-ss harmonic 64.7 117.23 # SOURCE4 6 2.0518 angle_coeff @angle:ne-ce-ne harmonic 69.0 123.87 # SOURCE3 1 angle_coeff @angle:ne-ce-nh harmonic 72.2 113.64 # SOURCE4_SOURCE5 41 1.4024 angle_coeff @angle:nf-ce-nh harmonic 72.8 119.27 # SOURCE4_SOURCE5 23 1.5487 angle_coeff @angle:pe-ce-pe harmonic 92.4 129.79 # SOURCE3 1 angle_coeff @angle:py-ce-py harmonic 102.0 108.06 # SOURCE3 1 angle_coeff @angle:sx-ce-sx harmonic 59.9 120.32 # SOURCE3 1 angle_coeff @angle:sy-ce-sy harmonic 61.0 119.97 # SOURCE3 1 angle_coeff @angle:c2-cf-c3 harmonic 64.0 122.53 # SOURCE3_SOURCE5 875 1.9359 angle_coeff @angle:c2-cf-ca harmonic 65.3 121.78 # SOURCE3_SOURCE5 5 1.1712 angle_coeff @angle:c2-cf-cd harmonic 65.5 123.32 # CORR_SOURCE5 132 1.9068 angle_coeff @angle:c2-cf-cf harmonic 65.4 123.26 # SOURCE3_SOURCE5 779 1.8961 angle_coeff @angle:c2-cf-ch harmonic 66.5 122.09 # CORR_SOURCE5 54 1.3612 angle_coeff @angle:c2-cf-ha harmonic 49.6 119.94 # SOURCE3_SOURCE5 1393 1.4017 angle_coeff @angle:c2-cf-n2 harmonic 69.9 128.70 # SOURCE3 1 angle_coeff @angle:c2-cf-nf harmonic 70.1 118.32 # SOURCE3 7 angle_coeff @angle:c2-cf-p2 harmonic 77.8 118.24 # SOURCE3 1 angle_coeff @angle:c2-cf-pf harmonic 77.5 118.76 # SOURCE3 8 angle_coeff @angle:c2-cf-px harmonic 77.1 119.72 # SOURCE3 6 angle_coeff @angle:c2-cf-py harmonic 76.9 122.18 # SOURCE3_SOURCE5 7 1.0992 angle_coeff @angle:c2-cf-sx harmonic 61.1 119.21 # SOURCE3_SOURCE5 9 1.0588 angle_coeff @angle:c2-cf-sy harmonic 61.8 120.20 # SOURCE3_SOURCE5 12 1.7015 angle_coeff @angle:c3-cf-ca harmonic 62.5 119.24 # CORR_SOURCE5 312 1.7689 angle_coeff @angle:c3-cf-cd harmonic 63.2 118.03 # CORR_SOURCE5 77 1.5840 angle_coeff @angle:c3-cf-ce harmonic 63.9 122.38 # CORR_SOURCE5 490 2.0752 angle_coeff @angle:c3-cf-cf harmonic 63.4 117.12 # CORR_SOURCE5 524 1.4790 angle_coeff @angle:c3-cf-n2 harmonic 66.5 122.73 # CORR_SOURCE5 149 1.8752 angle_coeff @angle:ca-cf-ca harmonic 63.7 117.83 # CORR_SOURCE5 210 0.9675 angle_coeff @angle:ca-cf-cc harmonic 62.6 130.88 # SOURCE4_SOURCE5 41 1.2386 angle_coeff @angle:ca-cf-cd harmonic 64.1 118.13 # CORR_SOURCE5 30 0.7112 angle_coeff @angle:ca-cf-ce harmonic 63.7 127.52 # CORR_SOURCE5 599 1.6916 angle_coeff @angle:ca-cf-ha harmonic 47.0 115.13 # CORR_SOURCE5 720 0.9389 angle_coeff @angle:ca-cf-n2 harmonic 68.2 120.72 # SOURCE3 1 angle_coeff @angle:ca-cf-ne harmonic 67.8 121.71 # CORR_SOURCE5 49 2.1313 angle_coeff @angle:ca-cf-oh harmonic 68.8 116.10 # CORR_SOURCE5 15 0.6417 angle_coeff @angle:c-cf-c2 harmonic 65.5 120.42 # SOURCE3 13 angle_coeff @angle:c-cf-c3 harmonic 62.9 117.22 # CORR_SOURCE5 558 2.2754 angle_coeff @angle:c-cf-c harmonic 62.3 122.23 # CORR_SOURCE5 52 2.1518 angle_coeff @angle:c-cf-cc harmonic 65.0 120.77 # CORR_SOURCE5 15 1.8896 angle_coeff @angle:cc-cf-cf harmonic 64.7 124.35 # CORR_SOURCE5 18 1.4583 angle_coeff @angle:c-cf-cd harmonic 64.0 117.82 # SOURCE4_SOURCE5 29 1.0204 angle_coeff @angle:c-cf-ce harmonic 63.8 126.41 # SOURCE3 2 angle_coeff @angle:cc-cf-ha harmonic 50.1 114.95 # CORR_SOURCE5 95 1.4175 angle_coeff @angle:cd-cf-ce harmonic 64.6 126.14 # CORR_SOURCE5 122 1.8142 angle_coeff @angle:cd-cf-ha harmonic 47.5 115.44 # CORR_SOURCE5 179 0.9381 angle_coeff @angle:cd-cf-n2 harmonic 68.8 120.96 # CORR_SOURCE5 102 2.2421 angle_coeff @angle:ce-cf-cf harmonic 65.0 124.24 # CORR_SOURCE5 866 1.6941 angle_coeff @angle:ce-cf-ch harmonic 66.1 123.13 # CORR_SOURCE5 115 2.1292 angle_coeff @angle:ce-cf-ha harmonic 49.8 118.22 # CORR_SOURCE5 1522 1.3445 angle_coeff @angle:ce-cf-n harmonic 72.3 108.39 # CORR_SOURCE5 86 1.0066 angle_coeff @angle:ce-cf-oh harmonic 70.6 121.69 # CORR_SOURCE5 37 1.2824 angle_coeff @angle:cf-cf-cf harmonic 63.4 122.11 # SOURCE3_SOURCE5 9 2.4680 angle_coeff @angle:cf-cf-h4 harmonic 46.9 118.13 # CORR_SOURCE5 44 1.1161 angle_coeff @angle:cf-cf-ha harmonic 47.2 116.65 # SOURCE3_SOURCE5 1159 0.9686 angle_coeff @angle:cf-cf-n1 harmonic 66.6 127.15 # CORR 4 angle_coeff @angle:cf-cf-n2 harmonic 69.3 118.93 # CORR_SOURCE5 13 1.3210 angle_coeff @angle:c-cf-ha harmonic 46.5 116.46 # SOURCE3_SOURCE5 1028 1.3091 angle_coeff @angle:ch-cf-ch harmonic 66.2 116.52 # CORR_SOURCE5 35 1.1031 angle_coeff @angle:ch-cf-ha harmonic 48.1 116.46 # CORR_SOURCE5 58 0.6523 angle_coeff @angle:ch-cf-n1 harmonic 69.6 119.50 # CORR 2 angle_coeff @angle:c-cf-n2 harmonic 69.9 114.41 # SOURCE4_SOURCE5 13 1.4243 angle_coeff @angle:c-cf-n harmonic 66.0 118.45 # CORR_SOURCE5 213 1.4857 angle_coeff @angle:c-cf-nh harmonic 67.6 115.36 # CORR_SOURCE5 28 2.1980 angle_coeff @angle:f-c-f harmonic 72.2 107.35 # SOURCE2 2 0.2500 angle_coeff @angle:h4-cf-n2 harmonic 52.1 121.48 # CORR_SOURCE5 257 1.1842 angle_coeff @angle:h4-cf-ne harmonic 52.1 120.56 # SOURCE4_SOURCE5 39 0.8435 angle_coeff @angle:ha-cf-n1 harmonic 52.7 115.96 # CORR 4 angle_coeff @angle:ha-cf-n2 harmonic 52.6 119.51 # SOURCE3 2 angle_coeff @angle:ha-cf-nf harmonic 49.7 118.59 # SOURCE3 5 angle_coeff @angle:ha-cf-nh harmonic 50.6 114.99 # CORR 2 angle_coeff @angle:ha-cf-p2 harmonic 51.4 120.11 # SOURCE3 1 angle_coeff @angle:ha-cf-pf harmonic 51.4 119.33 # SOURCE3 6 angle_coeff @angle:ha-cf-px harmonic 51.6 117.90 # SOURCE3 6 angle_coeff @angle:ha-cf-py harmonic 52.1 117.99 # SOURCE3_SOURCE5 8 0.8708 angle_coeff @angle:ha-cf-sx harmonic 41.3 115.45 # SOURCE3 3 angle_coeff @angle:ha-cf-sy harmonic 42.2 114.86 # SOURCE3 3 angle_coeff @angle:n2-cf-nh harmonic 71.3 125.09 # CORR_SOURCE5 163 1.6803 angle_coeff @angle:nf-cf-nf harmonic 69.0 123.87 # SOURCE3 1 angle_coeff @angle:f-c-o harmonic 73.1 123.44 # SOURCE3 1 angle_coeff @angle:pf-cf-pf harmonic 92.4 129.79 # SOURCE3 1 angle_coeff @angle:py-cf-py harmonic 102.0 108.06 # SOURCE3 1 angle_coeff @angle:f-c-s harmonic 63.5 124.00 # SOURCE2 1 angle_coeff @angle:sx-cf-sx harmonic 59.9 120.32 # SOURCE3 1 angle_coeff @angle:sy-cf-sy harmonic 61.0 119.97 # SOURCE3 1 angle_coeff @angle:c1-cg-ca harmonic 56.7 179.57 # CORR_SOURCE5 38 0.4711 angle_coeff @angle:c1-cg-cc harmonic 57.1 178.61 # SOURCE4_SOURCE5 13 0.3677 angle_coeff @angle:c1-cg-ce harmonic 57.1 178.05 # CORR_SOURCE5 15 0.1905 angle_coeff @angle:c1-cg-cg harmonic 58.5 179.67 # CORR_SOURCE5 90 0.1487 angle_coeff @angle:c1-cg-ne harmonic 62.9 170.02 # SOURCE3 4 1.1724 angle_coeff @angle:c1-cg-pe harmonic 71.9 173.29 # SOURCE3 11 4.9305 angle_coeff @angle:ca-cg-ch harmonic 56.9 179.43 # CORR_SOURCE5 40 0.6103 angle_coeff @angle:ca-cg-n1 harmonic 58.9 179.49 # CORR_SOURCE5 186 0.6659 angle_coeff @angle:c-cg-c1 harmonic 56.3 179.14 # SOURCE3 2 angle_coeff @angle:cc-cg-n1 harmonic 59.3 178.62 # CORR_SOURCE5 43 0.6454 angle_coeff @angle:ce-cg-ch harmonic 57.3 177.94 # CORR 17 angle_coeff @angle:ce-cg-n1 harmonic 59.4 177.97 # CORR_SOURCE5 184 1.2220 angle_coeff @angle:n1-cg-ne harmonic 64.8 174.03 # CORR_SOURCE5 30 0.6173 angle_coeff @angle:h4-c-o harmonic 54.2 120.70 # SOURCE4_SOURCE5 491 0.4811 angle_coeff @angle:h5-c-n harmonic 51.4 112.16 # SOURCE4_SOURCE5 98 0.3632 angle_coeff @angle:h5-c-o harmonic 53.7 123.65 # SOURCE4_SOURCE5 150 0.7654 angle_coeff @angle:ha-c-ha harmonic 37.9 115.61 # SOURCE3 4 0.0458 angle_coeff @angle:ha-c-i harmonic 36.7 110.58 # SOURCE3 1 angle_coeff @angle:ha-c-n harmonic 51.4 112.37 # SOURCE3 4 0.6424 angle_coeff @angle:ha-c-o harmonic 54.1 121.94 # SOURCE3 51 2.3235 angle_coeff @angle:ha-c-oh harmonic 52.6 111.82 # SOURCE3 4 1.9375 angle_coeff @angle:ha-c-os harmonic 52.8 110.34 # SOURCE3 8 1.9344 angle_coeff @angle:ha-c-s harmonic 44.3 119.56 # SOURCE3 3 0.7586 angle_coeff @angle:c1-ch-ca harmonic 56.7 179.57 # CORR_SOURCE5 38 0.4711 angle_coeff @angle:c1-ch-cf harmonic 57.1 178.05 # CORR_SOURCE5 15 0.1905 angle_coeff @angle:c1-ch-ch harmonic 58.4 179.67 # CORR_SOURCE5 90 0.1487 angle_coeff @angle:c1-ch-nf harmonic 62.8 170.02 # SOURCE3 4 angle_coeff @angle:c1-ch-pf harmonic 71.8 173.29 # SOURCE3 11 angle_coeff @angle:ca-ch-cg harmonic 56.9 179.43 # CORR_SOURCE5 40 0.6103 angle_coeff @angle:ca-ch-n1 harmonic 58.9 179.49 # CORR_SOURCE5 186 0.6659 angle_coeff @angle:c-ch-c1 harmonic 56.2 179.14 # SOURCE3 2 angle_coeff @angle:cd-ch-n1 harmonic 59.3 178.63 # CORR_SOURCE5 49 0.3708 angle_coeff @angle:cf-ch-cg harmonic 57.3 177.94 # CORR 17 angle_coeff @angle:cf-ch-n1 harmonic 59.4 177.97 # CORR_SOURCE5 184 1.2220 angle_coeff @angle:cg-ch-ch harmonic 58.7 179.58 # SOURCE4_SOURCE5 55 0.2973 angle_coeff @angle:n1-ch-nf harmonic 64.8 174.03 # CORR_SOURCE5 30 0.6173 angle_coeff @angle:i-c-i harmonic 59.8 116.45 # SOURCE3 1 angle_coeff @angle:i-c-o harmonic 55.5 122.02 # SOURCE3 4 1.2961 angle_coeff @angle:f-cl-f harmonic 0.0 87.50 # SOURCE2 1 angle_coeff @angle:n2-c-n2 harmonic 71.8 110.31 # SOURCE3 1 angle_coeff @angle:n2-c-o harmonic 72.9 122.50 # SOURCE3 1 angle_coeff @angle:n4-c-n4 harmonic 64.7 114.64 # SOURCE3 1 angle_coeff @angle:n4-c-o harmonic 69.5 118.83 # SOURCE3 4 3.8516 angle_coeff @angle:nc-c-o harmonic 73.9 123.18 # CORR_SOURCE5 172 1.0508 angle_coeff @angle:nd-c-o harmonic 73.9 123.18 # CORR_SOURCE5 172 1.0508 angle_coeff @angle:ne-c-ne harmonic 73.3 110.31 # CORR 2 angle_coeff @angle:ne-c-o harmonic 73.0 125.81 # CORR_SOURCE5 65 1.1135 angle_coeff @angle:nf-c-nf harmonic 73.3 110.31 # CORR 2 angle_coeff @angle:nf-c-o harmonic 73.0 125.81 # CORR_SOURCE5 65 1.1135 angle_coeff @angle:n-c-n harmonic 72.9 113.56 # SOURCE4_SOURCE5 1747 1.4619 angle_coeff @angle:n-c-nc harmonic 71.6 117.11 # CORR_SOURCE5 131 0.7717 angle_coeff @angle:n-c-nd harmonic 71.6 117.11 # CORR_SOURCE5 131 0.7717 angle_coeff @angle:n-c-ne harmonic 73.7 110.26 # SOURCE4_SOURCE5 25 1.7043 angle_coeff @angle:n-c-o harmonic 74.2 123.05 # SOURCE3_SOURCE5 8454 1.5552 angle_coeff @angle:n-c-oh harmonic 74.3 112.82 # SOURCE4_SOURCE5 14 1.4518 angle_coeff @angle:no-c-no harmonic 66.5 109.28 # SOURCE3 1 angle_coeff @angle:no-c-o harmonic 67.9 125.36 # SOURCE3 1 angle_coeff @angle:n-c-os harmonic 75.3 109.22 # SOURCE4_SOURCE5 821 0.9352 angle_coeff @angle:n-c-s harmonic 65.4 124.05 # SOURCE3_SOURCE5 514 1.4099 angle_coeff @angle:n-c-sh harmonic 64.7 112.97 # SOURCE4_SOURCE5 26 1.1725 angle_coeff @angle:n-c-ss harmonic 65.4 110.29 # SOURCE4_SOURCE5 160 1.6051 angle_coeff @angle:oh-c-oh harmonic 76.3 110.56 # SOURCE3 2 0.5498 angle_coeff @angle:oh-c-s harmonic 66.2 123.44 # SOURCE3 1 angle_coeff @angle:o-c-o harmonic 77.9 130.25 # SOURCE4_SOURCE5 1037 1.2396 angle_coeff @angle:o-c-oh harmonic 75.9 122.10 # SOURCE3_SOURCE5 2859 0.8497 angle_coeff @angle:o-c-os harmonic 75.3 123.25 # SOURCE4_SOURCE5 5492 1.1411 angle_coeff @angle:o-c-p2 harmonic 75.7 123.10 # SOURCE3 1 angle_coeff @angle:o-c-p3 harmonic 77.1 120.79 # SOURCE3 1 angle_coeff @angle:o-c-p5 harmonic 77.0 121.17 # SOURCE4_SOURCE5 18 1.1433 angle_coeff @angle:o-c-pe harmonic 75.2 123.02 # SOURCE3 3 0.1404 angle_coeff @angle:o-c-pf harmonic 75.2 123.02 # SOURCE3 3 angle_coeff @angle:o-c-px harmonic 76.8 119.10 # SOURCE3 1 angle_coeff @angle:o-c-py harmonic 77.4 122.01 # SOURCE4_SOURCE5 14 1.0132 angle_coeff @angle:o-c-s4 harmonic 61.2 121.15 # SOURCE3 1 angle_coeff @angle:o-c-s6 harmonic 61.7 119.45 # SOURCE3 1 angle_coeff @angle:o-c-s harmonic 68.3 120.44 # SOURCE3 2 angle_coeff @angle:o-c-sh harmonic 63.5 122.05 # SOURCE3_SOURCE5 10 1.1120 angle_coeff @angle:os-c-os harmonic 75.6 111.29 # SOURCE4_SOURCE5 32 0.8183 angle_coeff @angle:o-c-ss harmonic 63.0 123.32 # SOURCE3_SOURCE5 190 1.2053 angle_coeff @angle:os-c-s harmonic 65.7 125.01 # SOURCE4_SOURCE5 62 1.0980 angle_coeff @angle:os-c-ss harmonic 65.7 111.40 # SOURCE4_SOURCE5 23 1.7283 angle_coeff @angle:o-c-sx harmonic 60.8 121.15 # SOURCE3 5 3.6452 angle_coeff @angle:o-c-sy harmonic 61.9 119.32 # SOURCE3 5 2.4495 angle_coeff @angle:p2-c-p2 harmonic 94.4 113.75 # SOURCE3 1 angle_coeff @angle:p3-c-p3 harmonic 93.5 118.04 # SOURCE3 1 angle_coeff @angle:p3-c-py harmonic 107.5 90.08 # SOURCE3 1 angle_coeff @angle:p5-c-p5 harmonic 91.4 123.76 # SOURCE3 1 angle_coeff @angle:ca-cp-ca harmonic 66.7 118.38 # CORR_SOURCE5 959 0.6763 angle_coeff @angle:ca-cp-cp harmonic 64.0 121.11 # CORR_SOURCE5 1631 1.6425 angle_coeff @angle:ca-cp-na harmonic 68.6 119.50 # SOURCE4_SOURCE5 59 0.7877 angle_coeff @angle:ca-cp-nb harmonic 69.0 121.62 # SOURCE4_SOURCE5 174 0.6998 angle_coeff @angle:cp-cp-cp harmonic 72.4 90.00 # SOURCE3 4 angle_coeff @angle:cp-cp-cq harmonic 62.3 124.27 # CORR_SOURCE5 8 2.0477 angle_coeff @angle:cp-cp-nb harmonic 68.2 116.61 # SOURCE4_SOURCE5 235 1.1595 angle_coeff @angle:pe-c-pe harmonic 93.9 113.77 # SOURCE3 1 angle_coeff @angle:pf-c-pf harmonic 93.9 113.77 # SOURCE3 1 angle_coeff @angle:nb-cp-nb harmonic 71.3 125.79 # SOURCE4_SOURCE5 11 0.6658 angle_coeff @angle:py-c-py harmonic 92.1 123.80 # SOURCE3 1 angle_coeff @angle:ca-cq-ca harmonic 66.7 118.38 # CORR_SOURCE5 959 0.6763 angle_coeff @angle:ca-cq-cq harmonic 64.0 121.11 # CORR_SOURCE5 1631 1.6425 angle_coeff @angle:ca-cq-nb harmonic 69.0 121.62 # SOURCE4_SOURCE5 111 0.7244 angle_coeff @angle:cp-cq-cq harmonic 62.3 124.29 # CORR_SOURCE5 8 1.4947 angle_coeff @angle:cq-cq-cq harmonic 72.4 90.00 # SOURCE3 4 angle_coeff @angle:cq-cq-nb harmonic 68.2 116.61 # SOURCE4_SOURCE5 147 1.1420 angle_coeff @angle:s4-c-s4 harmonic 61.2 108.81 # SOURCE3 1 angle_coeff @angle:s6-c-s6 harmonic 59.4 115.75 # SOURCE3 1 angle_coeff @angle:sh-c-sh harmonic 61.9 115.33 # SOURCE3 1 angle_coeff @angle:s-c-s harmonic 63.5 126.50 # SOURCE3_SOURCE5 14 1.3489 angle_coeff @angle:s-c-sh harmonic 62.0 122.65 # SOURCE4_SOURCE5 37 1.5614 angle_coeff @angle:s-c-ss harmonic 61.8 123.19 # SOURCE3_SOURCE5 85 1.7112 angle_coeff @angle:ss-c-ss harmonic 62.6 112.42 # SOURCE3_SOURCE5 17 0.4533 angle_coeff @angle:sx-c-sx harmonic 60.8 108.80 # SOURCE3 1 angle_coeff @angle:sy-c-sy harmonic 59.5 115.78 # SOURCE3 1 angle_coeff @angle:c2-cu-cx harmonic 59.6 148.60 # 5/2017 17 1.4719 angle_coeff @angle:c-cu-cu harmonic 95.0 62.60 # SOURCE2 1 angle_coeff @angle:cu-cu-cx harmonic 91.0 64.55 # 5/2017 4 0.0062 angle_coeff @angle:cu-cu-ha harmonic 46.1 147.73 # SOURCE2 3 2.0950 angle_coeff @angle:cv-cv-cy harmonic 72.8 94.49 # 5/2017 6 0.2122 angle_coeff @angle:cv-cv-ha harmonic 47.2 133.50 # 5/2017 3 0.0186 angle_coeff @angle:cx-cv-cx harmonic 71.1 90.85 # 5/2017 1 angle_coeff @angle:cy-cv-ha harmonic 42.7 132.01 # 5/2017 3 0.0362 angle_coeff @angle:c1-cx-cx harmonic 63.2 119.34 # 5/2017 42 1.0811 angle_coeff @angle:c2-cx-cx harmonic 62.2 120.22 # 5/2017 156 2.3854 angle_coeff @angle:c2-cx-h1 harmonic 46.6 115.88 # 5/2017 26 0.7463 angle_coeff @angle:c2-cx-hc harmonic 46.7 115.17 # 5/2017 33 1.0389 angle_coeff @angle:c2-cx-os harmonic 69.3 109.89 # 5/2017 2 2.0524 angle_coeff @angle:c3-cx-c3 harmonic 62.8 114.17 # 5/2017 161 2.2823 angle_coeff @angle:c3-cx-cx harmonic 61.5 120.11 # 5/2017 1291 2.3797 angle_coeff @angle:c3-cx-h1 harmonic 45.7 115.28 # 5/2017 237 1.1012 angle_coeff @angle:c3-cx-hc harmonic 45.8 114.48 # 5/2017 206 1.5724 angle_coeff @angle:c3-cx-n3 harmonic 66.6 111.78 # 5/2017 1 angle_coeff @angle:c3-cx-os harmonic 68.2 110.47 # 5/2017 5 1.4459 angle_coeff @angle:ca-cx-cx harmonic 61.6 121.84 # 5/2017 132 1.8829 angle_coeff @angle:ca-cx-h1 harmonic 46.5 114.77 # 5/2017 12 0.6332 angle_coeff @angle:ca-cx-hc harmonic 46.7 113.72 # 5/2017 39 0.9866 angle_coeff @angle:ca-cx-oh harmonic 69.1 112.93 # SOURCE3 1 angle_coeff @angle:ca-cx-os harmonic 66.0 118.31 # SOURCE4_SOURCE5 18 0.7292 angle_coeff @angle:c-cx-c3 harmonic 62.2 117.66 # 5/2017 53 1.9496 angle_coeff @angle:cc-cx-cx harmonic 62.8 119.04 # 5/2017 42 1.0449 angle_coeff @angle:cc-cx-hc harmonic 47.4 113.81 # 5/2017 20 0.6483 angle_coeff @angle:c-cx-cx harmonic 62.4 117.98 # 5/2017 407 2.1940 angle_coeff @angle:cd-cx-cx harmonic 62.1 120.77 # 5/2017 31 1.2872 angle_coeff @angle:c-cx-h1 harmonic 46.0 116.28 # 5/2017 62 1.2929 angle_coeff @angle:c-cx-hc harmonic 45.9 116.67 # 5/2017 86 1.6963 angle_coeff @angle:cl-cx-cl harmonic 62.8 110.29 # 5/2017 14 0.4864 angle_coeff @angle:cl-cx-cx harmonic 60.0 119.79 # 5/2017 69 0.7321 angle_coeff @angle:cl-cx-h1 harmonic 42.7 110.54 # 5/2017 2 0.1150 angle_coeff @angle:cl-cx-hc harmonic 39.3 115.80 # SOURCE2 1 angle_coeff @angle:c-cx-os harmonic 69.2 108.60 # 5/2017 1 angle_coeff @angle:cu-cx-cu harmonic 97.3 50.91 # 5/2017 2 0.0020 angle_coeff @angle:cu-cx-cx harmonic 89.6 58.44 # 5/2017 28 0.4472 angle_coeff @angle:cu-cx-hc harmonic 46.4 118.69 # 5/2017 29 0.5914 angle_coeff @angle:cx-cx-cx harmonic 87.4 60.00 # 5/2017 1689 0.8111 angle_coeff @angle:cx-cx-cy harmonic 60.1 125.01 # 5/2017 7 2.6658 angle_coeff @angle:cx-cx-f harmonic 64.0 118.81 # 5/2017 17 1.2118 angle_coeff @angle:cx-cx-h1 harmonic 45.4 118.69 # 5/2017 1339 1.3738 angle_coeff @angle:cx-cx-hc harmonic 45.6 117.69 # 5/2017 3482 0.9446 angle_coeff @angle:cx-cx-hx harmonic 45.2 119.61 # 5/2017 20 0.1625 angle_coeff @angle:cx-cx-n3 harmonic 65.1 118.31 # 5/2017 44 1.4967 angle_coeff @angle:cx-cx-na harmonic 62.7 126.07 # 5/2017 53 1.5534 angle_coeff @angle:cx-cx-nh harmonic 65.3 118.36 # 5/2017 30 1.0567 angle_coeff @angle:cx-cx-os harmonic 66.6 117.05 # 5/2017 24 1.7797 angle_coeff @angle:cy-cx-hc harmonic 46.1 112.55 # 5/2017 1 angle_coeff @angle:f-cx-f harmonic 69.6 109.55 # 5/2017 2 angle_coeff @angle:f-cx-h1 harmonic 50.3 111.68 # SOURCE3 1 angle_coeff @angle:f-cx-hc harmonic 50.1 112.30 # SOURCE2 1 angle_coeff @angle:h1-cx-h1 harmonic 38.3 115.46 # 5/2017 355 0.3352 angle_coeff @angle:h1-cx-n3 harmonic 49.4 113.39 # 5/2017 12 1.7033 angle_coeff @angle:h1-cx-n harmonic 49.5 114.26 # 5/2017 9 0.9343 angle_coeff @angle:h1-cx-na harmonic 50.1 108.27 # 5/2017 27 1.0053 angle_coeff @angle:h1-cx-nh harmonic 49.3 115.14 # 5/2017 13 0.0780 angle_coeff @angle:h1-cx-os harmonic 50.6 114.46 # 5/2017 3 0.8753 angle_coeff @angle:h2-cx-h2 harmonic 38.4 115.54 # 5/2017 1 angle_coeff @angle:h2-cx-n2 harmonic 47.5 117.18 # SOURCE3 4 angle_coeff @angle:hc-cx-hc harmonic 38.5 114.43 # 5/2017 576 0.4881 angle_coeff @angle:hc-cx-os harmonic 49.8 114.10 # SOURCE2 1 angle_coeff @angle:hx-cx-n4 harmonic 48.4 110.22 # 5/2017 1 angle_coeff @angle:n2-cx-n2 harmonic 105.3 49.07 # 5/2017 1 angle_coeff @angle:n-cx-oh harmonic 71.0 114.81 # 5/2017 1 angle_coeff @angle:n-cx-os harmonic 92.2 65.98 # SOURCE3 1 angle_coeff @angle:oh-cx-oh harmonic 76.7 107.85 # SOURCE3 1 angle_coeff @angle:oh-cx-os harmonic 71.2 118.12 # SOURCE3 4 1.3581 angle_coeff @angle:os-cx-os harmonic 70.0 116.05 # SOURCE4_SOURCE5 15 2.1532 angle_coeff @angle:c2-cy-cy harmonic 62.0 115.00 # 5/2017 33 3.1772 angle_coeff @angle:c3-cy-c3 harmonic 63.0 111.38 # 5/2017 38 1.0405 angle_coeff @angle:c3-cy-cy harmonic 60.8 117.77 # 5/2017 593 2.7140 angle_coeff @angle:c3-cy-h1 harmonic 46.0 111.78 # 5/2017 190 0.4589 angle_coeff @angle:c3-cy-hc harmonic 46.4 110.12 # 5/2017 286 0.5586 angle_coeff @angle:c3-cy-n3 harmonic 66.5 110.25 # 5/2017 3 0.3967 angle_coeff @angle:c3-cy-n harmonic 66.7 111.04 # 5/2017 1 angle_coeff @angle:c3-cy-os harmonic 67.6 110.09 # 5/2017 2 0.2833 angle_coeff @angle:c-cy-c3 harmonic 61.2 116.70 # 5/2017 203 0.5967 angle_coeff @angle:cc-cy-cy harmonic 60.6 121.63 # 5/2017 9 0.2884 angle_coeff @angle:c-cy-cy harmonic 71.1 85.16 # 5/2017 409 1.0345 angle_coeff @angle:cd-cy-cy harmonic 60.5 121.06 # 5/2017 18 0.5909 angle_coeff @angle:ce-cy-h2 harmonic 45.4 117.52 # 5/2017 21 0.5798 angle_coeff @angle:ce-cy-n harmonic 74.7 87.94 # SOURCE4_SOURCE5 38 0.1933 angle_coeff @angle:ce-cy-ss harmonic 58.6 120.60 # 5/2017 19 1.1851 angle_coeff @angle:c-cy-h1 harmonic 45.3 112.97 # 5/2017 96 0.8493 angle_coeff @angle:c-cy-hc harmonic 45.6 111.24 # 5/2017 238 1.1926 angle_coeff @angle:cl-cy-cy harmonic 59.9 117.25 # 5/2017 41 1.1740 angle_coeff @angle:cl-cy-h1 harmonic 43.3 107.03 # 5/2017 2 1.3003 angle_coeff @angle:cl-cy-hc harmonic 39.0 114.00 # SOURCE2 1 angle_coeff @angle:c-cy-n harmonic 64.5 117.38 # 5/2017 90 1.1235 angle_coeff @angle:c-cy-os harmonic 65.7 115.16 # 5/2017 6 1.5549 angle_coeff @angle:cv-cy-cy harmonic 71.2 86.72 # 5/2017 24 1.1522 angle_coeff @angle:cv-cy-hc harmonic 45.8 114.40 # 5/2017 18 1.4851 angle_coeff @angle:cx-cy-cy harmonic 64.0 106.75 # 5/2017 3 4.9550 angle_coeff @angle:cx-cy-hc harmonic 45.2 118.30 # SOURCE2 3 5.7799 angle_coeff @angle:cy-cy-cy harmonic 69.7 88.44 # 5/2017 714 1.4899 angle_coeff @angle:cy-cy-f harmonic 63.6 115.66 # 5/2017 27 3.1666 angle_coeff @angle:cy-cy-h1 harmonic 45.1 113.17 # 5/2017 481 1.1549 angle_coeff @angle:cy-cy-h2 harmonic 44.4 116.79 # 5/2017 123 0.8369 angle_coeff @angle:cy-cy-hc harmonic 44.8 114.76 # 5/2017 1518 2.4131 angle_coeff @angle:cy-cy-n3 harmonic 64.1 116.60 # 5/2017 41 1.9946 angle_coeff @angle:cy-cy-n harmonic 63.6 119.87 # 5/2017 113 1.4402 angle_coeff @angle:cy-cy-na harmonic 63.5 119.48 # 5/2017 17 0.5542 angle_coeff @angle:cy-cy-oh harmonic 65.8 114.60 # 5/2017 24 2.6382 angle_coeff @angle:cy-cy-os harmonic 65.6 114.71 # 5/2017 39 2.3152 angle_coeff @angle:cy-cy-s6 harmonic 59.0 117.08 # 5/2017 12 1.3239 angle_coeff @angle:cy-cy-ss harmonic 58.7 118.27 # 5/2017 90 1.2954 angle_coeff @angle:h1-cy-h1 harmonic 39.1 109.44 # 5/2017 67 0.5923 angle_coeff @angle:h1-cy-n3 harmonic 49.7 110.16 # 5/2017 15 1.4228 angle_coeff @angle:h1-cy-n harmonic 50.9 107.99 # 5/2017 80 0.6278 angle_coeff @angle:h1-cy-oh harmonic 51.6 109.11 # 5/2017 4 2.0154 angle_coeff @angle:h1-cy-os harmonic 51.2 109.23 # 5/2017 10 1.1356 angle_coeff @angle:h1-cy-s6 harmonic 41.3 111.19 # 5/2017 11 1.1767 angle_coeff @angle:h2-cy-n harmonic 48.4 114.50 # SOURCE4_SOURCE5 213 0.6904 angle_coeff @angle:h2-cy-os harmonic 51.3 108.84 # 5/2017 12 0.4716 angle_coeff @angle:h2-cy-s6 harmonic 41.4 110.84 # 5/2017 23 1.9357 angle_coeff @angle:h2-cy-ss harmonic 41.6 109.66 # 5/2017 87 0.4949 angle_coeff @angle:hc-cy-hc harmonic 39.2 108.97 # 5/2017 285 0.5322 angle_coeff @angle:n-cy-os harmonic 71.7 110.91 # 5/2017 3 2.6953 angle_coeff @angle:n-cy-s6 harmonic 65.3 103.18 # SOURCE4_SOURCE5 18 0.8204 angle_coeff @angle:n-cy-ss harmonic 64.8 105.13 # SOURCE4_SOURCE5 165 0.4214 angle_coeff @angle:nh-cz-nh harmonic 73.0 120.14 # SOURCE4_SOURCE5 67 0.3910 angle_coeff @angle:br-n1-c1 harmonic 51.1 180.00 # HF/6-31G* 1 angle_coeff @angle:c1-n1-c1 harmonic 64.0 179.92 # HF/6-31G* 1 angle_coeff @angle:c1-n1-c2 harmonic 60.0 177.73 # HF/6-31G* 1 angle_coeff @angle:c1-n1-c3 harmonic 56.1 177.72 # HF/6-31G*_SOURCE5 6 0.4473 angle_coeff @angle:c1-n1-ca harmonic 58.7 179.99 # HF/6-31G* 1 angle_coeff @angle:c1-n1-cl harmonic 50.0 179.95 # HF/6-31G* 1 angle_coeff @angle:c1-n1-f harmonic 55.7 179.96 # HF/6-31G* 1 angle_coeff @angle:c1-n1-hn harmonic 45.2 179.98 # HF/6-31G* 1 angle_coeff @angle:c1-n1-i harmonic 46.3 179.95 # HF/6-31G* 1 angle_coeff @angle:c1-n1-n1 harmonic 66.1 180.00 # HF/6-31G* 1 angle_coeff @angle:c1-n1-n2 harmonic 64.9 171.56 # HF/6-31G* 1 angle_coeff @angle:c1-n1-n3 harmonic 60.5 175.59 # HF/6-31G* 1 angle_coeff @angle:c1-n1-n4 harmonic 59.5 179.69 # HF/6-31G* 1 angle_coeff @angle:c1-n1-na harmonic 59.7 180.00 # HF/6-31G* 1 angle_coeff @angle:c1-n1-nh harmonic 60.6 176.35 # HF/6-31G* 1 angle_coeff @angle:c1-n1-o harmonic 62.3 179.95 # HF/6-31G* 1 angle_coeff @angle:c1-n1-oh harmonic 62.6 174.31 # HF/6-31G* 1 angle_coeff @angle:c1-n1-os harmonic 61.9 176.61 # HF/6-31G* 1 angle_coeff @angle:c1-n1-p2 harmonic 68.1 172.83 # HF/6-31G* 1 angle_coeff @angle:c1-n1-p3 harmonic 68.6 173.51 # HF/6-31G* 1 angle_coeff @angle:c1-n1-p4 harmonic 67.8 173.64 # HF/6-31G* 1 angle_coeff @angle:c1-n1-p5 harmonic 71.4 177.28 # HF/6-31G* 1 angle_coeff @angle:c1-n1-s2 harmonic 60.2 178.11 # HF/6-31G* 1 angle_coeff @angle:c1-n1-s4 harmonic 55.2 169.60 # HF/6-31G* 1 angle_coeff @angle:c1-n1-s harmonic 53.3 179.99 # HF/6-31G* 1 angle_coeff @angle:c1-n1-s6 harmonic 61.6 175.92 # HF/6-31G* 1 angle_coeff @angle:c1-n1-sh harmonic 55.7 174.25 # HF/6-31G* 1 angle_coeff @angle:c1-n1-ss harmonic 55.4 176.06 # HF/6-31G* 1 angle_coeff @angle:c2-n1-n1 harmonic 61.4 180.00 # HF/6-31G* 1 angle_coeff @angle:c2-n1-o harmonic 73.1 116.94 # SOURCE3 2 0.0060 angle_coeff @angle:c2-n1-s harmonic 64.7 118.00 # SOURCE3 2 0.0121 angle_coeff @angle:c3-n1-n1 harmonic 57.4 180.00 # HF/6-31G* 1 angle_coeff @angle:ca-n1-n1 harmonic 60.5 180.00 # HF/6-31G* 1 angle_coeff @angle:ce-n1-o harmonic 71.3 122.40 # CORR 2 angle_coeff @angle:ce-n1-s harmonic 64.8 117.34 # CORR 2 angle_coeff @angle:cf-n1-o harmonic 71.3 122.40 # CORR 2 angle_coeff @angle:cf-n1-s harmonic 64.8 117.34 # CORR 2 angle_coeff @angle:cl-n1-n1 harmonic 51.3 179.94 # HF/6-31G* 1 angle_coeff @angle:f-n1-n1 harmonic 57.3 179.93 # HF/6-31G* 1 angle_coeff @angle:hn-n1-n1 harmonic 46.8 179.91 # HF/6-31G* 1 angle_coeff @angle:i-n1-n1 harmonic 47.3 179.94 # HF/6-31G* 1 angle_coeff @angle:n1-n1-n1 harmonic 68.3 179.97 # HF/6-31G* 1 angle_coeff @angle:n1-n1-n2 harmonic 66.7 172.85 # HF/6-31G*_SOURCE5 38 0.7957 angle_coeff @angle:n1-n1-n3 harmonic 62.3 175.09 # HF/6-31G* 1 angle_coeff @angle:n1-n1-n4 harmonic 61.2 179.91 # HF/6-31G* 1 angle_coeff @angle:n1-n1-na harmonic 61.5 179.97 # HF/6-31G* 1 angle_coeff @angle:n1-n1-nh harmonic 62.5 176.00 # HF/6-31G* 1 angle_coeff @angle:n1-n1-o harmonic 64.2 179.94 # HF/6-31G* 1 angle_coeff @angle:n1-n1-oh harmonic 64.6 173.77 # HF/6-31G* 1 angle_coeff @angle:n1-n1-os harmonic 63.8 176.12 # HF/6-31G* 1 angle_coeff @angle:n1-n1-p2 harmonic 69.4 174.71 # HF/6-31G* 1 angle_coeff @angle:n1-n1-p3 harmonic 70.2 174.27 # HF/6-31G* 1 angle_coeff @angle:n1-n1-s harmonic 54.6 180.00 # SOURCE3 1 angle_coeff @angle:n1-n1-sh harmonic 57.0 175.07 # HF/6-31G* 1 angle_coeff @angle:n1-n1-ss harmonic 56.9 175.61 # HF/6-31G* 1 angle_coeff @angle:o-n1-p2 harmonic 84.7 116.05 # SOURCE3 1 angle_coeff @angle:p2-n1-s harmonic 80.3 119.93 # SOURCE3 1 angle_coeff @angle:br-n2-br harmonic 63.9 106.60 # SOURCE3 1 angle_coeff @angle:br-n2-c2 harmonic 59.1 112.40 # SOURCE3 1 angle_coeff @angle:br-n2-n2 harmonic 61.1 110.42 # SOURCE3 1 angle_coeff @angle:br-n2-o harmonic 60.1 114.47 # SOURCE3 1 angle_coeff @angle:br-n2-p2 harmonic 80.0 111.03 # SOURCE3 1 angle_coeff @angle:br-n2-s harmonic 62.4 115.78 # SOURCE3 1 angle_coeff @angle:c1-n2-c1 harmonic 75.2 121.10 # SOURCE3 1 angle_coeff @angle:c1-n2-c3 harmonic 59.2 151.88 # SOURCE3 4 15.8282 angle_coeff @angle:c1-n2-cl harmonic 55.4 118.80 # SOURCE2 1 angle_coeff @angle:c1-n2-hn harmonic 52.0 126.50 # SOURCE2 3 7.6267 angle_coeff @angle:c1-n2-n2 harmonic 77.3 113.40 # SOURCE3 1 angle_coeff @angle:c1-n2-o harmonic 79.3 113.59 # SOURCE3 1 angle_coeff @angle:c1-n2-p2 harmonic 84.9 119.57 # SOURCE3 1 angle_coeff @angle:c1-n2-s harmonic 70.0 117.67 # SOURCE3 1 angle_coeff @angle:c2-n2-c2 harmonic 71.1 118.18 # SOURCE3 1 angle_coeff @angle:c2-n2-c3 harmonic 66.6 115.30 # SOURCE3 8 4.2940 angle_coeff @angle:c2-n2-ca harmonic 70.0 119.94 # SOURCE3 1 angle_coeff @angle:c2-n2-cl harmonic 56.7 112.64 # SOURCE3 1 angle_coeff @angle:c2-n2-f harmonic 68.4 108.14 # SOURCE3 1 angle_coeff @angle:c2-n2-hn harmonic 52.8 110.80 # SOURCE3_SOURCE5 419 0.5563 angle_coeff @angle:c2-n2-i harmonic 51.8 114.74 # SOURCE3 2 0.0139 angle_coeff @angle:c2-n2-n1 harmonic 75.3 115.09 # HF/6-31G* 1 angle_coeff @angle:c2-n2-n2 harmonic 78.3 103.59 # SOURCE3 2 angle_coeff @angle:c2-n2-n3 harmonic 71.5 118.14 # SOURCE3 1 angle_coeff @angle:c2-n2-n4 harmonic 62.4 112.22 # SOURCE3 3 0.0406 angle_coeff @angle:c2-n2-n harmonic 70.6 117.93 # SOURCE4_SOURCE5 32 1.2067 angle_coeff @angle:c2-n2-na harmonic 70.5 117.58 # SOURCE3 8 1.6671 angle_coeff @angle:c2-n2-nh harmonic 71.0 117.61 # SOURCE3 6 3.2642 angle_coeff @angle:c2-n2-no harmonic 68.4 118.02 # SOURCE3_SOURCE5 8 0.7772 angle_coeff @angle:c2-n2-o harmonic 75.5 116.94 # SOURCE3 1 angle_coeff @angle:c2-n2-oh harmonic 72.2 111.12 # SOURCE4_SOURCE5 59 1.2303 angle_coeff @angle:c2-n2-os harmonic 72.0 110.96 # SOURCE4_SOURCE5 46 1.0478 angle_coeff @angle:c2-n2-p2 harmonic 85.1 116.00 # SOURCE3 1 angle_coeff @angle:c2-n2-p3 harmonic 77.6 119.30 # SOURCE3 3 2.8489 angle_coeff @angle:c2-n2-p4 harmonic 79.3 118.77 # SOURCE3 1 angle_coeff @angle:c2-n2-s4 harmonic 68.2 112.29 # SOURCE3 1 angle_coeff @angle:c2-n2-s6 harmonic 68.9 116.24 # SOURCE3 1 angle_coeff @angle:c2-n2-s harmonic 68.8 118.00 # SOURCE3 1 angle_coeff @angle:c2-n2-sh harmonic 63.1 115.48 # SOURCE3 1 angle_coeff @angle:c2-n2-ss harmonic 65.0 118.04 # SOURCE3 4 2.2804 angle_coeff @angle:c3-n2-c3 harmonic 64.2 110.70 # SOURCE3 1 angle_coeff @angle:c3-n2-ca harmonic 66.3 115.05 # SOURCE4_SOURCE5 12 1.0676 angle_coeff @angle:c3-n2-ce harmonic 65.5 118.67 # CORR_SOURCE5 270 1.8559 angle_coeff @angle:c3-n2-cf harmonic 65.5 118.67 # CORR_SOURCE5 270 1.8559 angle_coeff @angle:c3-n2-hn harmonic 45.5 118.40 # SOURCE3 1 angle_coeff @angle:c3-n2-n1 harmonic 68.8 116.10 # SOURCE4_SOURCE5 33 0.4557 angle_coeff @angle:c3-n2-n2 harmonic 69.8 110.84 # SOURCE3_SOURCE5 20 1.2862 angle_coeff @angle:c3-n2-nh harmonic 68.5 109.99 # SOURCE3 1 angle_coeff @angle:c3-n2-o harmonic 70.6 112.40 # SOURCE2 1 angle_coeff @angle:c3-n2-p2 harmonic 82.3 114.21 # SOURCE3 2 2.2772 angle_coeff @angle:c3-n2-s6 harmonic 66.4 113.84 # SOURCE3 1 angle_coeff @angle:c3-n2-s harmonic 65.9 116.72 # SOURCE3 1 angle_coeff @angle:ca-n2-ca harmonic 71.8 112.20 # SOURCE3 1 angle_coeff @angle:ca-n2-hn harmonic 50.1 120.00 # SOURCE3 1 angle_coeff @angle:ca-n2-n2 harmonic 74.1 113.53 # SOURCE3 1 angle_coeff @angle:ca-n2-o harmonic 75.1 116.00 # SOURCE2 1 angle_coeff @angle:ca-n2-p2 harmonic 84.0 118.11 # SOURCE3 1 angle_coeff @angle:ca-n2-s harmonic 67.8 120.11 # SOURCE3 1 angle_coeff @angle:c-n2-c2 harmonic 66.3 120.97 # SOURCE3 1 angle_coeff @angle:c-n2-c harmonic 62.7 123.80 # SOURCE3 1 angle_coeff @angle:c-n2-ca harmonic 66.0 120.50 # SOURCE3 1 angle_coeff @angle:cc-n2-cl harmonic 55.9 115.79 # CORR 2 angle_coeff @angle:cc-n2-hn harmonic 52.4 111.25 # CORR_SOURCE5 44 0.9238 angle_coeff @angle:cc-n2-na harmonic 73.0 109.24 # SOURCE4_SOURCE5 23 1.5921 angle_coeff @angle:cc-n2-nh harmonic 70.5 118.47 # SOURCE4_SOURCE5 13 1.7276 angle_coeff @angle:cd-n2-cl harmonic 55.9 115.79 # CORR 2 angle_coeff @angle:cd-n2-hn harmonic 52.4 111.25 # CORR_SOURCE5 44 0.9238 angle_coeff @angle:ce-n2-hn harmonic 52.6 111.00 # CORR_SOURCE5 129 0.3980 angle_coeff @angle:ce-n2-n harmonic 70.5 117.98 # CORR_SOURCE5 153 0.9604 angle_coeff @angle:ce-n2-nh harmonic 70.6 118.34 # CORR_SOURCE5 99 1.0308 angle_coeff @angle:ce-n2-o harmonic 76.9 112.16 # SOURCE3 1 angle_coeff @angle:ce-n2-oh harmonic 71.6 112.79 # CORR_SOURCE5 124 1.4261 angle_coeff @angle:ce-n2-os harmonic 71.2 112.79 # CORR_SOURCE5 58 1.1282 angle_coeff @angle:ce-n2-s harmonic 69.2 116.28 # SOURCE3 1 angle_coeff @angle:cf-n2-hn harmonic 52.5 111.05 # CORR_SOURCE5 5 0.7460 angle_coeff @angle:cf-n2-n harmonic 70.5 117.98 # CORR_SOURCE5 153 0.9604 angle_coeff @angle:cf-n2-nh harmonic 70.6 118.34 # CORR_SOURCE5 99 1.0308 angle_coeff @angle:cf-n2-o harmonic 76.9 112.16 # SOURCE3 1 angle_coeff @angle:cf-n2-oh harmonic 71.6 112.79 # CORR_SOURCE5 124 1.4261 angle_coeff @angle:cf-n2-os harmonic 71.2 112.79 # CORR_SOURCE5 58 1.1282 angle_coeff @angle:cf-n2-s harmonic 69.2 116.28 # SOURCE3 1 angle_coeff @angle:cl-n2-n1 harmonic 59.3 108.70 # SOURCE2 1 angle_coeff @angle:cl-n2-n2 harmonic 58.7 110.47 # SOURCE3 1 angle_coeff @angle:cl-n2-o harmonic 58.2 114.03 # SOURCE3 1 angle_coeff @angle:cl-n2-p2 harmonic 74.0 112.98 # SOURCE3 1 angle_coeff @angle:cl-n2-s harmonic 58.5 115.77 # SOURCE3 1 angle_coeff @angle:cx-n2-n2 harmonic 91.6 65.27 # 5/2017 3 0.2783 angle_coeff @angle:f-n2-n2 harmonic 68.4 114.60 # SOURCE2 1 angle_coeff @angle:f-n2-o harmonic 71.0 110.10 # SOURCE2 1 angle_coeff @angle:f-n2-p2 harmonic 84.3 107.10 # SOURCE3 1 angle_coeff @angle:f-n2-s harmonic 67.1 110.73 # SOURCE3 1 angle_coeff @angle:hn-n2-hn harmonic 38.8 120.00 # SOURCE3 1 angle_coeff @angle:hn-n2-n1 harmonic 55.0 114.10 # SOURCE2 1 angle_coeff @angle:hn-n2-n2 harmonic 56.1 105.01 # SOURCE3 19 1.5183 angle_coeff @angle:hn-n2-ne harmonic 55.0 108.56 # SOURCE3 29 5.5708 angle_coeff @angle:hn-n2-nf harmonic 55.0 108.56 # SOURCE3 29 angle_coeff @angle:hn-n2-o harmonic 57.4 107.37 # SOURCE3 1 angle_coeff @angle:hn-n2-p2 harmonic 58.6 112.09 # SOURCE3 18 4.0663 angle_coeff @angle:hn-n2-p4 harmonic 54.5 111.33 # SOURCE3 1 angle_coeff @angle:hn-n2-p5 harmonic 56.3 122.34 # SOURCE3 1 angle_coeff @angle:hn-n2-pe harmonic 61.3 111.41 # SOURCE3 20 4.9895 angle_coeff @angle:hn-n2-pf harmonic 61.3 111.41 # SOURCE3 20 angle_coeff @angle:hn-n2-s2 harmonic 47.4 115.80 # SOURCE2 1 angle_coeff @angle:hn-n2-s4 harmonic 46.3 111.21 # SOURCE3 1 angle_coeff @angle:hn-n2-s harmonic 49.1 108.17 # SOURCE3 1 angle_coeff @angle:hn-n2-s6 harmonic 48.0 111.17 # SOURCE3_SOURCE5 7 0.7012 angle_coeff @angle:i-n2-n2 harmonic 53.7 111.79 # SOURCE3 1 angle_coeff @angle:i-n2-o harmonic 52.4 116.82 # SOURCE3 1 angle_coeff @angle:i-n2-p2 harmonic 72.3 113.26 # SOURCE3 1 angle_coeff @angle:i-n2-s harmonic 56.4 116.85 # SOURCE3 1 angle_coeff @angle:n1-n2-n1 harmonic 79.9 112.00 # HF/6-31G* 1 angle_coeff @angle:n2-n2-n1 harmonic 62.1 180.00 # dac_for_azides 0 angle_coeff @angle:n2-n2-n2 harmonic 78.5 109.49 # SOURCE3 2 angle_coeff @angle:n2-n2-n3 harmonic 76.7 108.88 # SOURCE3 1 angle_coeff @angle:n2-n2-n4 harmonic 65.8 106.45 # SOURCE3 1 angle_coeff @angle:n2-n2-na harmonic 74.3 112.23 # SOURCE3 1 angle_coeff @angle:n2-n2-nh harmonic 75.0 111.70 # SOURCE3 5 0.3475 angle_coeff @angle:n2-n2-no harmonic 74.2 105.97 # SOURCE3 1 angle_coeff @angle:n2-n2-o harmonic 80.1 110.43 # SOURCE3 1 angle_coeff @angle:n2-n2-oh harmonic 74.2 111.51 # SOURCE3 1 angle_coeff @angle:n2-n2-os harmonic 74.9 108.38 # SOURCE3 1 angle_coeff @angle:n2-n2-p2 harmonic 90.1 109.15 # SOURCE3 1 angle_coeff @angle:n2-n2-p3 harmonic 81.8 113.05 # SOURCE3 1 angle_coeff @angle:n2-n2-p4 harmonic 81.4 118.77 # SOURCE3 1 angle_coeff @angle:n2-n2-p5 harmonic 89.9 110.46 # SOURCE3 1 angle_coeff @angle:n2-n2-s4 harmonic 71.7 107.30 # SOURCE3 1 angle_coeff @angle:n2-n2-s6 harmonic 72.3 111.25 # SOURCE3 1 angle_coeff @angle:n2-n2-s harmonic 71.3 115.91 # SOURCE3 1 angle_coeff @angle:n2-n2-sh harmonic 66.0 111.10 # SOURCE3 1 angle_coeff @angle:n2-n2-ss harmonic 68.5 112.14 # SOURCE3 1 angle_coeff @angle:n3-n2-n3 harmonic 73.0 115.07 # SOURCE3 1 angle_coeff @angle:n3-n2-o harmonic 76.7 114.00 # SOURCE2 1 angle_coeff @angle:n3-n2-p2 harmonic 86.7 115.34 # SOURCE3 1 angle_coeff @angle:n3-n2-s harmonic 70.0 117.13 # SOURCE3 1 angle_coeff @angle:n4-n2-n4 harmonic 60.0 106.70 # SOURCE3 1 angle_coeff @angle:n4-n2-o harmonic 64.8 112.20 # SOURCE3 1 angle_coeff @angle:n4-n2-p2 harmonic 79.5 113.07 # SOURCE3 1 angle_coeff @angle:n4-n2-s harmonic 62.4 118.50 # SOURCE3 1 angle_coeff @angle:na-n2-na harmonic 73.5 107.00 # SOURCE3 1 angle_coeff @angle:na-n2-o harmonic 75.6 113.09 # SOURCE3 1 angle_coeff @angle:na-n2-p2 harmonic 84.6 119.16 # SOURCE3 1 angle_coeff @angle:na-n2-s harmonic 69.0 118.26 # SOURCE3 1 angle_coeff @angle:ne-n2-nh harmonic 74.3 113.34 # CORR_SOURCE5 18 1.2157 angle_coeff @angle:ne-n2-o harmonic 80.0 110.31 # SOURCE3 1 angle_coeff @angle:ne-n2-s harmonic 71.1 116.22 # SOURCE3 1 angle_coeff @angle:nf-n2-nh harmonic 74.3 113.34 # CORR_SOURCE5 18 1.2157 angle_coeff @angle:nf-n2-o harmonic 80.0 110.31 # SOURCE3 1 angle_coeff @angle:nf-n2-s harmonic 71.1 116.22 # SOURCE3 1 angle_coeff @angle:nh-n2-nh harmonic 69.8 121.20 # SOURCE3 1 angle_coeff @angle:nh-n2-o harmonic 75.9 113.85 # SOURCE4_SOURCE5 33 1.0590 angle_coeff @angle:nh-n2-p2 harmonic 85.0 118.83 # SOURCE3 2 0.1024 angle_coeff @angle:nh-n2-s harmonic 69.6 116.90 # SOURCE3 2 0.2276 angle_coeff @angle:n-n2-n2 harmonic 75.9 108.16 # SOURCE4_SOURCE5 18 0.3340 angle_coeff @angle:n-n2-o harmonic 75.2 115.11 # SOURCE4_SOURCE5 85 0.2779 angle_coeff @angle:no-n2-no harmonic 71.2 103.70 # SOURCE3 1 angle_coeff @angle:no-n2-o harmonic 77.5 100.76 # SOURCE3 1 angle_coeff @angle:no-n2-p2 harmonic 85.9 111.95 # SOURCE3 1 angle_coeff @angle:n-n2-p2 harmonic 85.4 117.30 # SOURCE3 1 angle_coeff @angle:n-n2-s harmonic 69.8 115.74 # SOURCE3 1 angle_coeff @angle:oh-n2-oh harmonic 75.0 101.70 # SOURCE3 1 angle_coeff @angle:oh-n2-p2 harmonic 86.1 115.11 # SOURCE3 1 angle_coeff @angle:oh-n2-s harmonic 69.6 116.08 # SOURCE3 1 angle_coeff @angle:o-n2-o harmonic 80.5 115.37 # SOURCE3 1 angle_coeff @angle:o-n2-oh harmonic 75.5 112.15 # SOURCE2 2 1.4500 angle_coeff @angle:o-n2-os harmonic 75.7 110.35 # SOURCE3 2 0.0042 angle_coeff @angle:o-n2-p2 harmonic 88.6 116.08 # SOURCE3 1 angle_coeff @angle:o-n2-p3 harmonic 82.3 113.43 # SOURCE3 1 angle_coeff @angle:o-n2-p4 harmonic 85.2 110.61 # SOURCE3 1 angle_coeff @angle:o-n2-p5 harmonic 91.6 109.11 # SOURCE3 1 angle_coeff @angle:o-n2-pe harmonic 85.1 134.56 # SOURCE3 1 angle_coeff @angle:o-n2-pf harmonic 85.1 134.56 # SOURCE3 1 angle_coeff @angle:o-n2-s4 harmonic 72.0 108.91 # SOURCE3 1 angle_coeff @angle:o-n2-s6 harmonic 73.4 111.34 # SOURCE3 1 angle_coeff @angle:o-n2-s harmonic 72.0 117.18 # SOURCE3 1 angle_coeff @angle:o-n2-sh harmonic 65.5 114.98 # SOURCE3 1 angle_coeff @angle:os-n2-os harmonic 71.5 110.29 # SOURCE3 1 angle_coeff @angle:os-n2-p2 harmonic 87.8 110.20 # SOURCE3 1 angle_coeff @angle:o-n2-ss harmonic 68.2 115.77 # SOURCE3_SOURCE5 7 0.2342 angle_coeff @angle:os-n2-s harmonic 70.6 112.23 # SOURCE3 1 angle_coeff @angle:p2-n2-p2 harmonic 107.1 116.80 # SOURCE3 1 angle_coeff @angle:p2-n2-p3 harmonic 98.4 124.48 # SOURCE3 1 angle_coeff @angle:p2-n2-p4 harmonic 98.3 128.37 # SOURCE3 1 angle_coeff @angle:p2-n2-p5 harmonic 104.4 123.47 # SOURCE3 1 angle_coeff @angle:p2-n2-s4 harmonic 86.3 112.10 # SOURCE3 1 angle_coeff @angle:p2-n2-s6 harmonic 86.4 115.70 # SOURCE3 1 angle_coeff @angle:p2-n2-s harmonic 85.9 117.84 # SOURCE3 1 angle_coeff @angle:p2-n2-sh harmonic 80.5 118.45 # SOURCE3 1 angle_coeff @angle:p2-n2-ss harmonic 82.0 120.43 # SOURCE3 1 angle_coeff @angle:p3-n2-p3 harmonic 96.0 120.40 # SOURCE3 1 angle_coeff @angle:p3-n2-s harmonic 80.1 120.86 # SOURCE3 1 angle_coeff @angle:p4-n2-s harmonic 77.8 131.84 # SOURCE3 1 angle_coeff @angle:p5-n2-p5 harmonic 105.8 120.60 # SOURCE3 1 angle_coeff @angle:p5-n2-s harmonic 85.3 119.89 # SOURCE3 1 angle_coeff @angle:pe-n2-s harmonic 88.6 115.73 # SOURCE3 1 angle_coeff @angle:pf-n2-s harmonic 88.6 115.73 # SOURCE3 1 angle_coeff @angle:s4-n2-s4 harmonic 66.0 119.18 # SOURCE3 1 angle_coeff @angle:s4-n2-s6 harmonic 67.1 119.18 # SOURCE3 1 angle_coeff @angle:s6-n2-s6 harmonic 68.4 119.18 # SOURCE3 1 angle_coeff @angle:sh-n2-sh harmonic 60.0 123.93 # SOURCE3 1 angle_coeff @angle:sh-n2-ss harmonic 61.3 123.93 # SOURCE3 1 angle_coeff @angle:s-n2-s harmonic 68.5 120.88 # SOURCE3 1 angle_coeff @angle:s-n2-s4 harmonic 69.2 113.00 # SOURCE3 1 angle_coeff @angle:s-n2-s6 harmonic 68.5 119.61 # SOURCE3 1 angle_coeff @angle:s-n2-sh harmonic 63.6 122.05 # SOURCE3 1 angle_coeff @angle:s-n2-ss harmonic 66.6 118.19 # SOURCE3 1 angle_coeff @angle:ss-n2-ss harmonic 62.9 123.93 # SOURCE3 1 angle_coeff @angle:br-n3-br harmonic 66.5 107.15 # SOURCE3 1 angle_coeff @angle:br-n3-c3 harmonic 62.7 106.93 # SOURCE3 2 angle_coeff @angle:c1-n3-c1 harmonic 66.2 123.34 # SOURCE3 1 angle_coeff @angle:c1-n3-f harmonic 69.3 104.70 # SOURCE2 1 angle_coeff @angle:c1-n3-hn harmonic 49.8 114.78 # SOURCE3_SOURCE5 7 0.4776 angle_coeff @angle:c1-n3-o harmonic 71.3 116.63 # SOURCE3 1 angle_coeff @angle:c2-n3-c2 harmonic 66.2 124.68 # SOURCE3 1 angle_coeff @angle:c2-n3-hn harmonic 49.1 119.38 # SOURCE3 1 angle_coeff @angle:c3-n3-c3 harmonic 63.8 112.35 # SOURCE3_SOURCE5 10425 1.3688 angle_coeff @angle:c3-n3-cl harmonic 57.9 107.23 # SOURCE3 3 0.3673 angle_coeff @angle:c3-n3-cx harmonic 63.8 114.10 # 5/2017 13 0.8187 angle_coeff @angle:c3-n3-cy harmonic 63.8 112.88 # 5/2017 15 1.5846 angle_coeff @angle:c3-n3-f harmonic 66.9 103.13 # SOURCE3 2 angle_coeff @angle:c3-n3-hn harmonic 47.4 109.29 # SOURCE3_SOURCE5 6742 0.6614 angle_coeff @angle:c3-n3-i harmonic 57.0 108.48 # SOURCE3 2 angle_coeff @angle:c3-n3-n2 harmonic 66.4 118.75 # SOURCE2 2 2.6500 angle_coeff @angle:c3-n3-n3 harmonic 66.4 110.80 # SOURCE3_SOURCE5 91 1.4698 angle_coeff @angle:c3-n3-n4 harmonic 67.0 109.65 # SOURCE3 3 0.1146 angle_coeff @angle:c3-n3-n harmonic 66.9 111.71 # SOURCE4_SOURCE5 108 1.7154 angle_coeff @angle:c3-n3-nh harmonic 66.6 111.77 # SOURCE4_SOURCE5 54 1.2232 angle_coeff @angle:c3-n3-no harmonic 65.5 116.93 # SOURCE3_SOURCE5 25 0.8475 angle_coeff @angle:c3-n3-o harmonic 68.8 113.31 # SOURCE3 5 8.9081 angle_coeff @angle:c3-n3-oh harmonic 68.7 106.49 # SOURCE4_SOURCE5 51 1.1723 angle_coeff @angle:c3-n3-os harmonic 68.3 105.80 # SOURCE4_SOURCE5 28 1.5996 angle_coeff @angle:c3-n3-p3 harmonic 76.6 119.67 # SOURCE3_SOURCE5 17 1.9089 angle_coeff @angle:c3-n3-p5 harmonic 78.4 119.86 # SOURCE4_SOURCE5 188 2.0452 angle_coeff @angle:c3-n3-s4 harmonic 61.2 114.49 # SOURCE3_SOURCE5 8 1.8120 angle_coeff @angle:c3-n3-s6 harmonic 62.8 116.55 # SOURCE4_SOURCE5 179 1.8765 angle_coeff @angle:c3-n3-s harmonic 61.5 110.02 # SOURCE3 1 angle_coeff @angle:c3-n3-sh harmonic 62.1 112.70 # SOURCE3 1 angle_coeff @angle:c3-n3-ss harmonic 61.6 116.25 # SOURCE3_SOURCE5 14 1.9512 angle_coeff @angle:c3-n3-sy harmonic 62.5 115.25 # SOURCE4_SOURCE5 250 1.7586 angle_coeff @angle:cl-n3-cl harmonic 53.6 108.28 # SOURCE3 1 angle_coeff @angle:cl-n3-hn harmonic 39.7 104.39 # SOURCE3 2 angle_coeff @angle:cl-n3-n3 harmonic 59.5 107.65 # SOURCE3 1 angle_coeff @angle:cx-n3-cx harmonic 86.5 60.73 # SOURCE4_SOURCE5 147 0.2518 angle_coeff @angle:cx-n3-hn harmonic 47.9 109.96 # 5/2017 39 0.5645 angle_coeff @angle:cx-n3-p5 harmonic 78.5 119.41 # SOURCE4_SOURCE5 173 1.2386 angle_coeff @angle:cx-n3-py harmonic 77.0 121.75 # SOURCE4_SOURCE5 20 1.0295 angle_coeff @angle:cy-n3-cy harmonic 64.6 110.98 # 5/2017 1 angle_coeff @angle:cy-n3-hn harmonic 47.4 110.26 # 5/2017 37 0.6694 angle_coeff @angle:f-n3-f harmonic 67.7 102.22 # SOURCE2 4 0.7562 angle_coeff @angle:f-n3-hn harmonic 50.8 99.80 # SOURCE2 1 angle_coeff @angle:hn-n3-hn harmonic 41.4 106.40 # SOURCE3_SOURCE5 2019 0.9777 angle_coeff @angle:hn-n3-i harmonic 35.4 109.98 # SOURCE3 2 angle_coeff @angle:hn-n3-n1 harmonic 52.0 110.17 # HF/6-31G* 1 angle_coeff @angle:hn-n3-n2 harmonic 51.4 115.94 # SOURCE3 1 angle_coeff @angle:hn-n3-n3 harmonic 49.7 107.68 # SOURCE3_SOURCE5 107 1.7630 angle_coeff @angle:hn-n3-n4 harmonic 50.2 106.91 # SOURCE3_SOURCE5 18 0.7068 angle_coeff @angle:hn-n3-n harmonic 50.8 108.12 # SOURCE3_SOURCE5 90 1.1435 angle_coeff @angle:hn-n3-na harmonic 50.3 107.89 # SOURCE3 1 angle_coeff @angle:hn-n3-nh harmonic 50.4 108.31 # SOURCE3_SOURCE5 85 1.2609 angle_coeff @angle:hn-n3-no harmonic 51.8 104.78 # SOURCE3 3 1.1126 angle_coeff @angle:hn-n3-o harmonic 53.1 113.32 # SOURCE3 3 4.3945 angle_coeff @angle:hn-n3-oh harmonic 52.1 102.30 # SOURCE3_SOURCE5 14 0.6850 angle_coeff @angle:hn-n3-os harmonic 51.2 102.75 # SOURCE3_SOURCE5 43 0.6086 angle_coeff @angle:hn-n3-p2 harmonic 54.2 120.26 # SOURCE3 1 angle_coeff @angle:hn-n3-p3 harmonic 52.9 116.89 # SOURCE3 9 3.8816 angle_coeff @angle:hn-n3-p4 harmonic 55.0 113.05 # SOURCE3 2 angle_coeff @angle:hn-n3-p5 harmonic 55.6 114.32 # SOURCE3_SOURCE5 63 1.6600 angle_coeff @angle:hn-n3-s4 harmonic 42.6 109.14 # SOURCE3_SOURCE5 13 1.2903 angle_coeff @angle:hn-n3-s harmonic 41.5 109.47 # SOURCE3 1 angle_coeff @angle:hn-n3-s6 harmonic 44.8 109.60 # SOURCE4_SOURCE5 234 1.2605 angle_coeff @angle:hn-n3-sh harmonic 43.1 108.67 # SOURCE3 3 2.5025 angle_coeff @angle:hn-n3-ss harmonic 43.1 110.83 # SOURCE3_SOURCE5 14 1.1613 angle_coeff @angle:hn-n3-sy harmonic 44.2 109.50 # SOURCE4_SOURCE5 617 0.8005 angle_coeff @angle:i-n3-i harmonic 60.0 111.27 # SOURCE3 1 angle_coeff @angle:n1-n3-n1 harmonic 72.4 113.21 # HF/6-31G* 1 angle_coeff @angle:n2-n3-n2 harmonic 71.8 118.73 # SOURCE3 1 angle_coeff @angle:n2-n3-o harmonic 74.1 114.91 # SOURCE3 1 angle_coeff @angle:n3-n3-n3 harmonic 70.2 105.71 # SOURCE3 3 0.3561 angle_coeff @angle:n4-n3-n4 harmonic 68.3 113.48 # SOURCE3 1 angle_coeff @angle:n4-n3-nh harmonic 70.6 107.14 # SOURCE3 1 angle_coeff @angle:na-n3-na harmonic 69.2 112.00 # SOURCE3 1 angle_coeff @angle:nh-n3-nh harmonic 71.0 107.15 # SOURCE3 1 angle_coeff @angle:n-n3-n harmonic 70.4 110.55 # SOURCE3 1 angle_coeff @angle:no-n3-no harmonic 69.3 115.26 # SOURCE3 1 angle_coeff @angle:oh-n3-oh harmonic 71.8 107.18 # SOURCE3 1 angle_coeff @angle:o-n3-o harmonic 71.9 126.14 # SOURCE3 1 angle_coeff @angle:o-n3-p2 harmonic 84.3 117.02 # SOURCE3 1 angle_coeff @angle:o-n3-p4 harmonic 83.4 116.65 # SOURCE3 1 angle_coeff @angle:o-n3-s4 harmonic 64.8 114.09 # SOURCE3 1 angle_coeff @angle:o-n3-s6 harmonic 67.5 113.80 # SOURCE3 1 angle_coeff @angle:o-n3-s harmonic 62.0 119.81 # SOURCE3 1 angle_coeff @angle:os-n3-os harmonic 70.8 106.52 # SOURCE3 1 angle_coeff @angle:p2-n3-p2 harmonic 97.5 130.13 # SOURCE3 1 angle_coeff @angle:p3-n3-p3 harmonic 98.6 118.74 # SOURCE3 3 3.3755 angle_coeff @angle:p4-n3-p4 harmonic 101.5 116.35 # SOURCE3 1 angle_coeff @angle:p5-n3-p5 harmonic 101.8 119.42 # SOURCE3 1 angle_coeff @angle:s4-n3-s4 harmonic 60.4 120.02 # SOURCE3 1 angle_coeff @angle:s4-n3-s6 harmonic 61.5 120.95 # SOURCE3 1 angle_coeff @angle:s6-n3-s6 harmonic 63.7 118.54 # SOURCE3_SOURCE5 18 1.1456 angle_coeff @angle:sh-n3-sh harmonic 61.2 118.63 # SOURCE3 1 angle_coeff @angle:sh-n3-ss harmonic 61.2 119.67 # SOURCE3 1 angle_coeff @angle:s-n3-s harmonic 56.5 131.36 # SOURCE3 1 angle_coeff @angle:ss-n3-ss harmonic 61.5 119.57 # SOURCE3 1 angle_coeff @angle:br-n4-br harmonic 65.1 114.82 # SOURCE3 1 angle_coeff @angle:br-n4-hn harmonic 41.4 108.44 # SOURCE3 7 0.5630 angle_coeff @angle:c1-n4-c1 harmonic 65.5 113.87 # SOURCE3 1 angle_coeff @angle:c1-n4-hn harmonic 48.6 110.19 # SOURCE3 7 1.0847 angle_coeff @angle:c2-n4-c2 harmonic 61.7 112.58 # SOURCE3 1 angle_coeff @angle:c2-n4-c3 harmonic 62.2 110.96 # SOURCE4 13 2.4632 angle_coeff @angle:c2-n4-hn harmonic 45.8 110.37 # SOURCE3_SOURCE5 39 1.1227 angle_coeff @angle:c3-n4-c3 harmonic 62.6 109.66 # SOURCE3_SOURCE5 2931 1.1695 angle_coeff @angle:c3-n4-ca harmonic 62.9 110.53 # SOURCE4_SOURCE5 127 1.4968 angle_coeff @angle:c3-n4-cc harmonic 62.6 111.04 # SOURCE4_SOURCE5 18 1.4876 angle_coeff @angle:c3-n4-cl harmonic 57.8 108.04 # SOURCE3 3 angle_coeff @angle:c3-n4-hn harmonic 45.9 110.11 # SOURCE3 100 1.3136 angle_coeff @angle:c3-n4-n3 harmonic 66.4 107.70 # SOURCE3_SOURCE5 11 1.5498 angle_coeff @angle:c3-n4-n4 harmonic 63.5 114.07 # SOURCE3 4 angle_coeff @angle:c3-n4-n harmonic 65.8 109.74 # SOURCE4_SOURCE5 17 2.0520 angle_coeff @angle:c3-n4-nh harmonic 64.5 111.73 # SOURCE3 1 angle_coeff @angle:c3-n4-no harmonic 65.0 109.08 # SOURCE3 1 angle_coeff @angle:c3-n4-o harmonic 67.3 110.52 # SOURCE3_SOURCE5 7 0.8910 angle_coeff @angle:c3-n4-oh harmonic 65.6 113.73 # SOURCE3 1 angle_coeff @angle:c3-n4-os harmonic 67.1 107.42 # SOURCE3 3 3.5920 angle_coeff @angle:c3-n4-p2 harmonic 71.8 112.52 # SOURCE3 1 angle_coeff @angle:c3-n4-p3 harmonic 74.3 110.73 # SOURCE3 3 2.1084 angle_coeff @angle:c3-n4-p5 harmonic 75.0 113.22 # SOURCE3 3 0.4021 angle_coeff @angle:c3-n4-s4 harmonic 57.1 108.23 # SOURCE3 3 0.4195 angle_coeff @angle:c3-n4-s6 harmonic 57.6 111.56 # SOURCE3 3 1.8851 angle_coeff @angle:c3-n4-s harmonic 59.1 113.55 # SOURCE3 1 angle_coeff @angle:c3-n4-sh harmonic 59.0 115.81 # SOURCE3 1 angle_coeff @angle:c3-n4-ss harmonic 59.5 113.68 # SOURCE3 3 1.1405 angle_coeff @angle:ca-n4-ca harmonic 62.4 114.48 # SOURCE3 1 angle_coeff @angle:ca-n4-hn harmonic 46.5 110.50 # SOURCE3_SOURCE5 23 1.4863 angle_coeff @angle:c-n4-c harmonic 61.5 108.61 # SOURCE3 1 angle_coeff @angle:c-n4-hn harmonic 44.6 111.12 # SOURCE3_SOURCE5 17 0.9627 angle_coeff @angle:cl-n4-cl harmonic 52.7 114.91 # SOURCE3 1 angle_coeff @angle:cl-n4-hn harmonic 39.5 108.87 # SOURCE3 7 0.7719 angle_coeff @angle:f-n4-f harmonic 70.5 109.05 # SOURCE3 1 angle_coeff @angle:f-n4-hn harmonic 51.7 108.39 # SOURCE3 4 angle_coeff @angle:hn-n4-hn harmonic 40.6 108.30 # SOURCE3_SOURCE5 588 1.8224 angle_coeff @angle:hn-n4-i harmonic 36.4 108.72 # SOURCE3 7 1.2717 angle_coeff @angle:hn-n4-n1 harmonic 51.8 109.39 # HF/6-31G* 1 angle_coeff @angle:hn-n4-n2 harmonic 42.3 109.68 # SOURCE3 19 0.6266 angle_coeff @angle:hn-n4-n3 harmonic 49.4 110.40 # SOURCE3 11 0.7307 angle_coeff @angle:hn-n4-n4 harmonic 48.1 108.66 # SOURCE3 18 1.2967 angle_coeff @angle:hn-n4-n harmonic 49.6 109.08 # SOURCE3 13 1.6047 angle_coeff @angle:hn-n4-na harmonic 49.5 109.09 # SOURCE3_SOURCE5 31 1.0459 angle_coeff @angle:hn-n4-nh harmonic 48.4 109.92 # SOURCE3 12 0.7304 angle_coeff @angle:hn-n4-no harmonic 49.2 104.38 # SOURCE3 2 angle_coeff @angle:hn-n4-o harmonic 51.6 111.35 # SOURCE3_SOURCE5 11 1.4866 angle_coeff @angle:hn-n4-oh harmonic 51.1 108.09 # SOURCE3 6 1.6728 angle_coeff @angle:hn-n4-os harmonic 50.2 109.39 # SOURCE3 10 1.4403 angle_coeff @angle:hn-n4-p2 harmonic 47.7 110.50 # SOURCE3 25 1.0664 angle_coeff @angle:hn-n4-p3 harmonic 49.7 109.89 # SOURCE3 10 2.3870 angle_coeff @angle:hn-n4-p4 harmonic 47.6 111.33 # SOURCE3 3 angle_coeff @angle:hn-n4-p5 harmonic 51.3 110.00 # SOURCE3 10 1.0282 angle_coeff @angle:hn-n4-py harmonic 47.3 117.89 # SOURCE3 8 angle_coeff @angle:hn-n4-s4 harmonic 37.0 110.10 # SOURCE3 6 0.8471 angle_coeff @angle:hn-n4-s harmonic 41.0 106.89 # SOURCE3 6 1.0775 angle_coeff @angle:hn-n4-s6 harmonic 38.6 108.94 # SOURCE3 10 0.5715 angle_coeff @angle:hn-n4-sh harmonic 41.3 108.56 # SOURCE3 6 0.8535 angle_coeff @angle:hn-n4-ss harmonic 41.1 109.17 # SOURCE3 10 0.8455 angle_coeff @angle:i-n4-i harmonic 59.0 118.49 # SOURCE3 1 angle_coeff @angle:n1-n4-n1 harmonic 72.7 110.67 # HF/6-31G* 1 angle_coeff @angle:n2-n4-n2 harmonic 59.4 108.64 # SOURCE3 1 angle_coeff @angle:n3-n4-n3 harmonic 69.0 111.07 # SOURCE3 1 angle_coeff @angle:n4-n4-n4 harmonic 65.2 115.49 # SOURCE3 1 angle_coeff @angle:na-n4-na harmonic 66.3 119.60 # SOURCE3 1 angle_coeff @angle:nh-n4-nh harmonic 67.8 109.38 # SOURCE3 1 angle_coeff @angle:n-n4-n harmonic 66.7 118.62 # SOURCE3 1 angle_coeff @angle:oh-n4-oh harmonic 72.2 108.19 # SOURCE3 1 angle_coeff @angle:o-n4-o harmonic 70.3 120.97 # SOURCE3 1 angle_coeff @angle:os-n4-os harmonic 72.5 104.40 # SOURCE3 1 angle_coeff @angle:p2-n4-p2 harmonic 89.7 113.91 # SOURCE3 2 angle_coeff @angle:p3-n4-p3 harmonic 89.7 121.38 # SOURCE3 1 angle_coeff @angle:p5-n4-p5 harmonic 98.2 107.02 # SOURCE3 1 angle_coeff @angle:py-n4-py harmonic 116.9 69.79 # SOURCE3 2 angle_coeff @angle:s4-n4-s4 harmonic 54.8 115.43 # SOURCE3 1 angle_coeff @angle:s6-n4-s6 harmonic 57.9 109.51 # SOURCE3 1 angle_coeff @angle:sh-n4-sh harmonic 60.4 112.59 # SOURCE3 1 angle_coeff @angle:s-n4-s harmonic 56.7 124.55 # SOURCE3 1 angle_coeff @angle:ss-n4-ss harmonic 61.3 109.20 # SOURCE3 1 angle_coeff @angle:br-na-br harmonic 60.5 123.00 # SOURCE3 1 angle_coeff @angle:br-na-c2 harmonic 63.6 100.48 # SOURCE3 2 1.0536 angle_coeff @angle:br-na-ca harmonic 57.1 124.81 # SOURCE3 1 angle_coeff @angle:br-na-cc harmonic 57.1 124.62 # SOURCE3 3 0.5348 angle_coeff @angle:br-na-cd harmonic 57.1 124.62 # SOURCE3 3 angle_coeff @angle:br-na-nc harmonic 59.9 119.42 # SOURCE3 4 1.6703 angle_coeff @angle:br-na-nd harmonic 59.9 119.42 # SOURCE3 4 angle_coeff @angle:br-na-os harmonic 63.9 104.99 # SOURCE3 1 angle_coeff @angle:br-na-p2 harmonic 75.9 121.01 # SOURCE3 1 angle_coeff @angle:br-na-pc harmonic 76.4 120.26 # SOURCE3 3 2.1456 angle_coeff @angle:br-na-pd harmonic 76.4 120.26 # SOURCE3 3 angle_coeff @angle:br-na-ss harmonic 62.5 112.28 # SOURCE3 1 angle_coeff @angle:c1-na-c1 harmonic 67.2 117.20 # SOURCE3 1 angle_coeff @angle:c1-na-c2 harmonic 64.1 125.20 # SOURCE3 1 angle_coeff @angle:c1-na-ca harmonic 65.7 120.57 # SOURCE3 1 angle_coeff @angle:c1-na-cc harmonic 65.6 121.35 # SOURCE3 6 0.6517 angle_coeff @angle:c1-na-cd harmonic 65.6 121.35 # SOURCE3 6 0.6517 angle_coeff @angle:c1-na-nc harmonic 68.1 120.24 # SOURCE3 4 1.6849 angle_coeff @angle:c1-na-nd harmonic 68.2 120.24 # SOURCE3 4 angle_coeff @angle:c1-na-os harmonic 70.2 106.96 # SOURCE3 2 angle_coeff @angle:c1-na-p2 harmonic 76.5 122.25 # SOURCE3 1 angle_coeff @angle:c1-na-pc harmonic 77.3 121.48 # SOURCE3 3 2.1681 angle_coeff @angle:c1-na-pd harmonic 77.3 121.48 # SOURCE3 3 angle_coeff @angle:c1-na-ss harmonic 61.9 118.30 # SOURCE3 1 angle_coeff @angle:c2-na-c2 harmonic 67.3 110.37 # SOURCE3 6 0.5121 angle_coeff @angle:c2-na-c3 harmonic 63.9 117.20 # SOURCE3 2 angle_coeff @angle:c2-na-ca harmonic 63.6 124.97 # SOURCE4_SOURCE5 19 0.9360 angle_coeff @angle:c2-na-cc harmonic 63.3 126.55 # SOURCE3_SOURCE5 47 1.6996 angle_coeff @angle:c2-na-cd harmonic 63.3 126.55 # SOURCE3_SOURCE5 47 1.6996 angle_coeff @angle:c2-na-cl harmonic 58.8 101.01 # SOURCE3 2 1.5799 angle_coeff @angle:c2-na-f harmonic 68.4 103.11 # SOURCE3 1 angle_coeff @angle:c2-na-hn harmonic 47.3 119.28 # SOURCE3 14 6.6027 angle_coeff @angle:c2-na-i harmonic 59.0 106.74 # SOURCE3 1 angle_coeff @angle:c2-na-n1 harmonic 66.0 124.81 # HF/6-31G* 1 angle_coeff @angle:c2-na-n2 harmonic 65.6 125.00 # SOURCE3 1 angle_coeff @angle:c2-na-n3 harmonic 64.4 124.80 # SOURCE3 1 angle_coeff @angle:c2-na-n4 harmonic 65.0 121.32 # SOURCE3 1 angle_coeff @angle:c2-na-n harmonic 64.7 124.70 # SOURCE3 1 angle_coeff @angle:c2-na-na harmonic 64.9 124.60 # SOURCE3 1 angle_coeff @angle:c2-na-nc harmonic 67.0 120.80 # CORR_SOURCE5 5 1.0225 angle_coeff @angle:c2-na-nd harmonic 67.0 120.80 # CORR_SOURCE5 5 1.0225 angle_coeff @angle:c2-na-nh harmonic 64.8 124.98 # SOURCE3 1 angle_coeff @angle:c2-na-no harmonic 64.2 124.20 # SOURCE3 1 angle_coeff @angle:c2-na-o harmonic 68.4 125.90 # SOURCE3 1 angle_coeff @angle:c2-na-oh harmonic 65.7 123.90 # SOURCE3 1 angle_coeff @angle:c2-na-os harmonic 68.3 110.33 # SOURCE3 4 3.2172 angle_coeff @angle:c2-na-p2 harmonic 76.1 122.14 # SOURCE3 1 angle_coeff @angle:c2-na-p3 harmonic 74.4 126.10 # SOURCE3 1 angle_coeff @angle:c2-na-p4 harmonic 81.4 125.00 # SOURCE3 1 angle_coeff @angle:c2-na-p5 harmonic 76.3 125.10 # SOURCE3 1 angle_coeff @angle:c2-na-pc harmonic 76.8 121.56 # SOURCE3 3 1.6252 angle_coeff @angle:c2-na-pd harmonic 76.8 121.56 # SOURCE3 3 angle_coeff @angle:c2-na-s4 harmonic 58.3 124.90 # SOURCE3 1 angle_coeff @angle:c2-na-s6 harmonic 60.2 124.40 # SOURCE3 1 angle_coeff @angle:c2-na-s harmonic 58.8 125.80 # SOURCE3 1 angle_coeff @angle:c2-na-sh harmonic 60.1 125.10 # SOURCE3 1 angle_coeff @angle:c2-na-ss harmonic 62.2 115.53 # SOURCE3 5 1.4036 angle_coeff @angle:c3-na-c3 harmonic 60.4 125.59 # SOURCE3 1 angle_coeff @angle:c3-na-ca harmonic 62.3 124.36 # SOURCE3 5 4.2557 angle_coeff @angle:c3-na-cc harmonic 61.9 126.46 # SOURCE3_SOURCE5 2025 1.8293 angle_coeff @angle:c3-na-cd harmonic 61.9 126.46 # SOURCE3_SOURCE5 2025 1.8293 angle_coeff @angle:c3-na-cp harmonic 63.5 119.62 # SOURCE4_SOURCE5 17 0.4924 angle_coeff @angle:c3-na-n2 harmonic 65.5 119.24 # SOURCE4_SOURCE5 15 0.8410 angle_coeff @angle:c3-na-n harmonic 66.5 112.88 # SOURCE4_SOURCE5 34 0.6363 angle_coeff @angle:c3-na-nc harmonic 65.5 120.18 # SOURCE3_SOURCE5 266 0.9487 angle_coeff @angle:c3-na-nd harmonic 65.5 120.18 # SOURCE3_SOURCE5 266 0.9487 angle_coeff @angle:c3-na-os harmonic 68.8 104.39 # SOURCE3 3 1.2017 angle_coeff @angle:c3-na-p2 harmonic 75.0 123.12 # SOURCE3 1 angle_coeff @angle:c3-na-pc harmonic 75.8 122.11 # SOURCE3 3 2.8504 angle_coeff @angle:c3-na-pd harmonic 75.8 122.11 # SOURCE3 3 angle_coeff @angle:c3-na-sh harmonic 63.3 110.28 # SOURCE3 1 angle_coeff @angle:c3-na-ss harmonic 62.8 110.87 # SOURCE3 3 0.8260 angle_coeff @angle:ca-na-ca harmonic 65.3 120.05 # SOURCE4_SOURCE5 899 1.7177 angle_coeff @angle:ca-na-cc harmonic 67.4 113.15 # SOURCE3 18 9.8644 angle_coeff @angle:ca-na-cd harmonic 67.4 113.15 # SOURCE3 18 9.8644 angle_coeff @angle:ca-na-cl harmonic 53.0 124.79 # SOURCE3 1 angle_coeff @angle:ca-na-cp harmonic 65.1 120.86 # SOURCE4_SOURCE5 58 1.3836 angle_coeff @angle:ca-na-cx harmonic 62.3 124.74 # 5/2017 39 1.7411 angle_coeff @angle:ca-na-f harmonic 64.8 116.40 # SOURCE3 1 angle_coeff @angle:ca-na-hn harmonic 46.6 125.54 # SOURCE4_SOURCE5 1396 1.1217 angle_coeff @angle:ca-na-i harmonic 55.2 121.62 # SOURCE3 1 angle_coeff @angle:ca-na-n2 harmonic 67.6 119.07 # SOURCE4_SOURCE5 19 2.0667 angle_coeff @angle:ca-na-n4 harmonic 65.7 120.19 # SOURCE3 1 angle_coeff @angle:ca-na-n harmonic 65.8 122.00 # SOURCE3 1 angle_coeff @angle:ca-na-na harmonic 65.5 123.76 # SOURCE3 1 angle_coeff @angle:ca-na-nb harmonic 67.1 122.64 # SOURCE4_SOURCE5 30 1.1363 angle_coeff @angle:ca-na-nc harmonic 68.2 117.85 # SOURCE3 6 3.6536 angle_coeff @angle:ca-na-nd harmonic 68.3 117.85 # SOURCE3 6 angle_coeff @angle:ca-na-nh harmonic 65.4 124.41 # SOURCE4_SOURCE5 15 1.3695 angle_coeff @angle:ca-na-o harmonic 70.6 120.17 # SOURCE4_SOURCE5 161 1.3927 angle_coeff @angle:ca-na-oh harmonic 67.1 120.05 # SOURCE3_SOURCE5 6 2.2969 angle_coeff @angle:ca-na-os harmonic 69.0 109.46 # SOURCE3 1 angle_coeff @angle:ca-na-p2 harmonic 75.1 125.85 # SOURCE3 1 angle_coeff @angle:ca-na-p3 harmonic 75.1 124.38 # SOURCE3 1 angle_coeff @angle:ca-na-p4 harmonic 81.7 124.97 # SOURCE3 1 angle_coeff @angle:ca-na-p5 harmonic 77.1 123.30 # SOURCE3 1 angle_coeff @angle:ca-na-pc harmonic 76.9 122.13 # SOURCE3 3 2.2393 angle_coeff @angle:ca-na-pd harmonic 76.9 122.13 # SOURCE3 3 angle_coeff @angle:ca-na-py harmonic 72.2 140.88 # SOURCE3 2 angle_coeff @angle:ca-na-s4 harmonic 60.3 117.23 # SOURCE3 1 angle_coeff @angle:ca-na-s6 harmonic 61.4 120.69 # SOURCE3 1 angle_coeff @angle:ca-na-s harmonic 59.0 125.64 # SOURCE3 1 angle_coeff @angle:ca-na-sh harmonic 60.2 125.44 # SOURCE3 1 angle_coeff @angle:ca-na-ss harmonic 58.9 129.92 # SOURCE4_SOURCE5 17 0.1432 angle_coeff @angle:cc-na-cc harmonic 68.5 109.90 # SOURCE3 109 1.5547 angle_coeff @angle:cc-na-cd harmonic 63.5 128.01 # SOURCE3 1 angle_coeff @angle:cc-na-ce harmonic 62.9 126.61 # SOURCE4_SOURCE5 16 0.5158 angle_coeff @angle:cc-na-cl harmonic 53.0 124.61 # SOURCE3 3 0.5208 angle_coeff @angle:cc-na-f harmonic 64.4 118.03 # SOURCE3 4 0.3081 angle_coeff @angle:cc-na-hn harmonic 46.8 125.50 # CORR_SOURCE5 1758 1.2247 angle_coeff @angle:cc-na-i harmonic 54.3 125.70 # SOURCE3 6 0.7821 angle_coeff @angle:cc-na-n2 harmonic 67.1 121.09 # SOURCE3_SOURCE5 21 1.2340 angle_coeff @angle:cc-na-n4 harmonic 65.5 120.91 # SOURCE3_SOURCE5 16 2.5151 angle_coeff @angle:cc-na-n harmonic 69.4 110.05 # SOURCE3_SOURCE5 63 1.0193 angle_coeff @angle:cc-na-na harmonic 67.4 117.36 # SOURCE3_SOURCE5 38 0.6452 angle_coeff @angle:cc-na-nc harmonic 70.0 112.36 # SOURCE3_SOURCE5 209 2.0210 angle_coeff @angle:cc-na-nd harmonic 66.1 126.23 # CORR_SOURCE5 157 1.3576 angle_coeff @angle:cc-na-nh harmonic 65.7 123.59 # SOURCE3_SOURCE5 33 0.7437 angle_coeff @angle:cc-na-no harmonic 64.9 123.44 # SOURCE3_SOURCE5 15 0.5273 angle_coeff @angle:cc-na-o harmonic 69.3 125.21 # SOURCE3 10 0.0124 angle_coeff @angle:cc-na-oh harmonic 66.6 122.38 # SOURCE3 10 0.1570 angle_coeff @angle:cc-na-os harmonic 66.8 116.86 # CORR 48 angle_coeff @angle:cc-na-p2 harmonic 75.2 125.86 # SOURCE3 14 2.2993 angle_coeff @angle:cc-na-p3 harmonic 74.9 125.25 # SOURCE3 8 0.1998 angle_coeff @angle:cc-na-p4 harmonic 80.9 127.73 # SOURCE3 7 3.6077 angle_coeff @angle:cc-na-p5 harmonic 76.7 124.70 # SOURCE3 13 1.4225 angle_coeff @angle:cc-na-s4 harmonic 59.4 121.03 # SOURCE3 10 0.5589 angle_coeff @angle:cc-na-s6 harmonic 60.7 123.55 # SOURCE3_SOURCE5 18 0.8360 angle_coeff @angle:cc-na-s harmonic 59.0 125.66 # SOURCE3 8 0.1880 angle_coeff @angle:cc-na-sh harmonic 60.6 123.96 # SOURCE3 10 0.3424 angle_coeff @angle:cc-na-ss harmonic 61.0 121.13 # CORR_SOURCE5 13 0.6360 angle_coeff @angle:cd-na-cd harmonic 68.5 109.90 # SOURCE3 109 1.5547 angle_coeff @angle:cd-na-cl harmonic 53.0 124.61 # SOURCE3 3 angle_coeff @angle:cd-na-f harmonic 64.4 118.03 # SOURCE3 4 0.3081 angle_coeff @angle:cd-na-hn harmonic 46.8 125.50 # CORR_SOURCE5 1758 1.2247 angle_coeff @angle:cd-na-i harmonic 54.3 125.70 # SOURCE3 6 0.7821 angle_coeff @angle:cd-na-n2 harmonic 67.1 121.09 # SOURCE3_SOURCE5 21 1.2340 angle_coeff @angle:cd-na-n4 harmonic 65.5 120.91 # SOURCE3_SOURCE5 16 2.5151 angle_coeff @angle:cd-na-n harmonic 69.4 110.05 # SOURCE3_SOURCE5 63 1.0193 angle_coeff @angle:cd-na-na harmonic 67.4 117.36 # SOURCE3_SOURCE5 38 0.6452 angle_coeff @angle:cd-na-nc harmonic 66.0 126.23 # CORR_SOURCE5 157 1.3576 angle_coeff @angle:cd-na-nd harmonic 70.0 112.36 # SOURCE3_SOURCE5 209 2.0210 angle_coeff @angle:cd-na-nh harmonic 65.7 123.64 # SOURCE3_SOURCE5 34 0.8283 angle_coeff @angle:cd-na-no harmonic 64.9 123.44 # SOURCE3_SOURCE5 15 0.5273 angle_coeff @angle:cd-na-o harmonic 69.3 125.21 # SOURCE3 10 0.0124 angle_coeff @angle:cd-na-oh harmonic 66.6 122.38 # SOURCE3 10 0.1570 angle_coeff @angle:cd-na-os harmonic 66.8 116.86 # CORR 48 angle_coeff @angle:cd-na-p2 harmonic 75.2 125.86 # SOURCE3 14 2.2993 angle_coeff @angle:cd-na-p3 harmonic 74.9 125.25 # SOURCE3 8 0.1998 angle_coeff @angle:cd-na-p4 harmonic 80.9 127.73 # SOURCE3 7 angle_coeff @angle:cd-na-p5 harmonic 76.7 124.70 # SOURCE3 13 1.4225 angle_coeff @angle:cd-na-s4 harmonic 59.4 121.03 # SOURCE3 10 0.5589 angle_coeff @angle:cd-na-s6 harmonic 60.7 123.55 # SOURCE3_SOURCE5 18 0.8360 angle_coeff @angle:cd-na-s harmonic 59.0 125.66 # SOURCE3 8 0.1880 angle_coeff @angle:cd-na-sh harmonic 60.6 123.96 # SOURCE3 10 0.3424 angle_coeff @angle:cd-na-ss harmonic 61.0 121.13 # CORR_SOURCE5 13 0.6360 angle_coeff @angle:cl-na-cl harmonic 48.7 122.80 # SOURCE3 1 angle_coeff @angle:cl-na-nc harmonic 55.7 119.36 # SOURCE3 4 1.7128 angle_coeff @angle:cl-na-nd harmonic 55.7 119.36 # SOURCE3 4 angle_coeff @angle:cl-na-os harmonic 58.6 106.58 # SOURCE3 1 angle_coeff @angle:cl-na-p2 harmonic 68.7 121.29 # SOURCE3 1 angle_coeff @angle:cl-na-pc harmonic 69.2 120.51 # SOURCE3 3 2.1985 angle_coeff @angle:cl-na-pd harmonic 69.2 120.51 # SOURCE3 3 angle_coeff @angle:cl-na-ss harmonic 56.7 111.91 # SOURCE3 1 angle_coeff @angle:f-na-f harmonic 62.2 120.20 # SOURCE3 1 angle_coeff @angle:f-na-nc harmonic 66.5 118.05 # SOURCE3 4 1.7931 angle_coeff @angle:f-na-nd harmonic 66.5 118.05 # SOURCE3 4 angle_coeff @angle:f-na-os harmonic 69.2 103.86 # SOURCE3 1 angle_coeff @angle:f-na-p2 harmonic 75.5 119.95 # SOURCE3 1 angle_coeff @angle:f-na-pc harmonic 76.4 119.10 # SOURCE3 3 2.3967 angle_coeff @angle:f-na-pd harmonic 76.4 119.10 # SOURCE3 3 angle_coeff @angle:f-na-ss harmonic 63.4 108.01 # SOURCE3 1 angle_coeff @angle:hn-na-hn harmonic 39.9 116.80 # SOURCE3 1 angle_coeff @angle:hn-na-n harmonic 50.0 111.44 # SOURCE4_SOURCE5 14 1.2883 angle_coeff @angle:hn-na-nc harmonic 49.8 119.55 # SOURCE3_SOURCE5 196 1.0024 angle_coeff @angle:hn-na-nd harmonic 49.9 119.55 # SOURCE3_SOURCE5 196 1.0024 angle_coeff @angle:hn-na-os harmonic 51.3 102.12 # SOURCE3_SOURCE5 20 2.5614 angle_coeff @angle:hn-na-p2 harmonic 51.0 122.52 # SOURCE3 1 angle_coeff @angle:hn-na-pc harmonic 51.8 121.48 # SOURCE3 3 2.9355 angle_coeff @angle:hn-na-pd harmonic 51.8 121.48 # SOURCE3 3 angle_coeff @angle:hn-na-ss harmonic 42.2 113.95 # SOURCE3 1 angle_coeff @angle:i-na-i harmonic 58.3 124.20 # SOURCE3 1 angle_coeff @angle:i-na-nc harmonic 57.0 120.03 # SOURCE3 4 2.0032 angle_coeff @angle:i-na-nd harmonic 57.0 120.03 # SOURCE3 4 angle_coeff @angle:i-na-os harmonic 59.9 109.91 # SOURCE3 1 angle_coeff @angle:i-na-p2 harmonic 73.4 122.28 # SOURCE3 1 angle_coeff @angle:i-na-pc harmonic 73.8 121.40 # SOURCE3 3 2.4763 angle_coeff @angle:i-na-pd harmonic 73.8 121.40 # SOURCE3 3 angle_coeff @angle:i-na-ss harmonic 59.0 118.40 # SOURCE3 1 angle_coeff @angle:n2-na-n2 harmonic 70.4 116.71 # SOURCE3 1 angle_coeff @angle:n2-na-nc harmonic 69.7 119.96 # SOURCE3 4 4.5041 angle_coeff @angle:n2-na-nd harmonic 69.8 119.96 # SOURCE3 4 angle_coeff @angle:n2-na-os harmonic 70.3 111.53 # SOURCE3 1 angle_coeff @angle:n2-na-p2 harmonic 77.5 124.88 # SOURCE3 1 angle_coeff @angle:n2-na-pc harmonic 78.6 123.18 # SOURCE3 3 4.7947 angle_coeff @angle:n2-na-pd harmonic 78.6 123.18 # SOURCE3 3 angle_coeff @angle:n2-na-ss harmonic 61.7 124.64 # SOURCE3 1 angle_coeff @angle:n3-na-n3 harmonic 65.8 124.00 # SOURCE3 1 angle_coeff @angle:n4-na-n4 harmonic 68.6 111.70 # SOURCE3 1 angle_coeff @angle:n4-na-nc harmonic 69.0 116.44 # SOURCE3 4 3.6604 angle_coeff @angle:n4-na-nd harmonic 69.0 116.44 # SOURCE3 4 angle_coeff @angle:n4-na-os harmonic 71.6 102.97 # SOURCE3 1 angle_coeff @angle:n4-na-p2 harmonic 77.0 123.56 # SOURCE3 1 angle_coeff @angle:n4-na-pc harmonic 78.1 121.98 # SOURCE3 3 4.4884 angle_coeff @angle:n4-na-pd harmonic 78.1 121.98 # SOURCE3 3 angle_coeff @angle:na-na-na harmonic 66.8 123.60 # SOURCE3 1 angle_coeff @angle:na-na-nc harmonic 68.9 119.64 # SOURCE3 4 1.6920 angle_coeff @angle:na-na-nd harmonic 69.0 119.64 # SOURCE3 4 angle_coeff @angle:na-na-os harmonic 70.2 109.47 # SOURCE3 1 angle_coeff @angle:na-na-p2 harmonic 78.1 121.72 # SOURCE3 1 angle_coeff @angle:na-na-pc harmonic 78.9 120.91 # SOURCE3 3 2.3033 angle_coeff @angle:na-na-pd harmonic 78.9 120.91 # SOURCE3 3 angle_coeff @angle:na-na-ss harmonic 63.5 116.50 # SOURCE3 1 angle_coeff @angle:nc-na-nc harmonic 71.1 116.30 # SOURCE3_SOURCE5 57 1.3191 angle_coeff @angle:nc-na-nd harmonic 69.3 122.76 # SOURCE4_SOURCE5 12 0.1496 angle_coeff @angle:nc-na-nh harmonic 68.7 120.55 # SOURCE3 8 1.1436 angle_coeff @angle:nc-na-no harmonic 68.2 119.21 # SOURCE3_SOURCE5 9 1.2751 angle_coeff @angle:nc-na-o harmonic 72.5 122.79 # SOURCE3 6 1.3154 angle_coeff @angle:nc-na-oh harmonic 69.7 119.22 # SOURCE3 4 1.7201 angle_coeff @angle:nc-na-os harmonic 68.2 119.65 # SOURCE3 4 1.5019 angle_coeff @angle:nc-na-p2 harmonic 79.2 119.99 # SOURCE3 4 3.6009 angle_coeff @angle:nc-na-p3 harmonic 78.7 120.07 # SOURCE3 4 3.7188 angle_coeff @angle:nc-na-p4 harmonic 86.1 119.77 # SOURCE3 3 0.3747 angle_coeff @angle:nc-na-p5 harmonic 80.8 118.95 # SOURCE3 4 3.1194 angle_coeff @angle:nc-na-pc harmonic 80.2 118.66 # SOURCE3 27 1.5082 angle_coeff @angle:nc-na-s4 harmonic 61.5 119.20 # SOURCE3 4 2.3841 angle_coeff @angle:nc-na-s6 harmonic 63.5 119.24 # SOURCE3 4 2.2262 angle_coeff @angle:nc-na-s harmonic 61.5 122.26 # SOURCE3 4 0.9173 angle_coeff @angle:nc-na-sh harmonic 63.2 120.50 # SOURCE3 4 1.5016 angle_coeff @angle:nc-na-ss harmonic 62.9 120.50 # SOURCE3 4 1.5615 angle_coeff @angle:nd-na-nd harmonic 71.2 116.30 # SOURCE3_SOURCE5 57 1.3191 angle_coeff @angle:nd-na-nh harmonic 68.8 120.55 # SOURCE3 8 angle_coeff @angle:nd-na-no harmonic 68.2 119.21 # SOURCE3_SOURCE5 5 1.0113 angle_coeff @angle:nd-na-o harmonic 72.5 122.79 # SOURCE3 6 angle_coeff @angle:nd-na-oh harmonic 69.7 119.22 # SOURCE3 4 angle_coeff @angle:nd-na-os harmonic 68.2 119.65 # SOURCE3 4 angle_coeff @angle:nd-na-p2 harmonic 79.2 119.99 # SOURCE3 4 angle_coeff @angle:nd-na-p3 harmonic 78.7 120.07 # SOURCE3 4 angle_coeff @angle:nd-na-p4 harmonic 86.2 119.77 # SOURCE3 3 angle_coeff @angle:nd-na-p5 harmonic 80.8 118.95 # SOURCE3 4 angle_coeff @angle:nd-na-pd harmonic 80.3 118.66 # SOURCE3 27 angle_coeff @angle:nd-na-s4 harmonic 61.5 119.20 # SOURCE3 4 angle_coeff @angle:nd-na-s6 harmonic 63.5 119.24 # SOURCE3 4 angle_coeff @angle:nd-na-s harmonic 61.5 122.26 # SOURCE3 4 angle_coeff @angle:nd-na-sh harmonic 63.2 120.50 # SOURCE3 4 angle_coeff @angle:nd-na-ss harmonic 62.9 120.50 # SOURCE3 4 angle_coeff @angle:nh-na-nh harmonic 66.8 123.60 # SOURCE3 1 angle_coeff @angle:nh-na-os harmonic 69.7 111.37 # SOURCE3 1 angle_coeff @angle:nh-na-p2 harmonic 78.4 120.86 # SOURCE3 1 angle_coeff @angle:nh-na-pc harmonic 79.1 120.38 # SOURCE3 6 1.3513 angle_coeff @angle:nh-na-pd harmonic 79.1 120.38 # SOURCE3 6 angle_coeff @angle:nh-na-ss harmonic 64.7 112.35 # SOURCE3 2 5.2951 angle_coeff @angle:n-na-n harmonic 66.4 123.80 # SOURCE3 1 angle_coeff @angle:n-na-nc harmonic 68.7 119.85 # SOURCE3 4 1.6156 angle_coeff @angle:n-na-nd harmonic 68.8 119.85 # SOURCE3 4 angle_coeff @angle:no-na-no harmonic 65.4 122.80 # SOURCE3 1 angle_coeff @angle:no-na-os harmonic 70.4 106.55 # SOURCE3 1 angle_coeff @angle:no-na-pc harmonic 78.7 120.11 # SOURCE3 3 2.0821 angle_coeff @angle:no-na-pd harmonic 78.7 120.11 # SOURCE3 3 angle_coeff @angle:n-na-os harmonic 71.7 104.71 # SOURCE3 1 angle_coeff @angle:no-na-ss harmonic 63.6 114.95 # SOURCE3 1 angle_coeff @angle:n-na-p2 harmonic 78.1 121.35 # SOURCE3 1 angle_coeff @angle:n-na-pc harmonic 78.9 120.64 # SOURCE3 3 2.0168 angle_coeff @angle:n-na-pd harmonic 78.9 120.64 # SOURCE3 3 angle_coeff @angle:n-na-ss harmonic 63.6 116.10 # SOURCE3 1 angle_coeff @angle:oh-na-oh harmonic 68.3 122.20 # SOURCE3 1 angle_coeff @angle:oh-na-p2 harmonic 78.9 120.76 # SOURCE3 1 angle_coeff @angle:oh-na-pc harmonic 79.8 119.99 # SOURCE3 3 2.1734 angle_coeff @angle:oh-na-pd harmonic 79.8 119.99 # SOURCE3 3 angle_coeff @angle:oh-na-ss harmonic 64.9 113.04 # SOURCE3 1 angle_coeff @angle:o-na-o harmonic 75.6 126.20 # SOURCE3 1 angle_coeff @angle:o-na-os harmonic 71.1 118.78 # SOURCE3_SOURCE5 6 0.4047 angle_coeff @angle:o-na-p2 harmonic 79.7 122.80 # SOURCE3 1 angle_coeff @angle:o-na-pc harmonic 80.5 122.34 # SOURCE3 3 1.2908 angle_coeff @angle:o-na-pd harmonic 80.5 122.34 # SOURCE3 3 angle_coeff @angle:os-na-os harmonic 71.3 104.45 # SOURCE3 2 0.0983 angle_coeff @angle:os-na-p2 harmonic 79.2 117.86 # SOURCE3 1 angle_coeff @angle:os-na-p3 harmonic 83.6 104.70 # SOURCE3 1 angle_coeff @angle:os-na-p5 harmonic 82.6 111.41 # SOURCE3 1 angle_coeff @angle:os-na-pc harmonic 79.1 119.91 # SOURCE3 3 1.9002 angle_coeff @angle:os-na-pd harmonic 79.1 119.91 # SOURCE3 3 angle_coeff @angle:os-na-s4 harmonic 64.8 105.88 # SOURCE3 2 angle_coeff @angle:os-na-s6 harmonic 64.9 112.00 # SOURCE3 2 angle_coeff @angle:os-na-ss harmonic 65.3 109.64 # SOURCE3 3 4.1395 angle_coeff @angle:p2-na-p2 harmonic 96.6 120.91 # SOURCE3 1 angle_coeff @angle:p2-na-p3 harmonic 94.7 124.80 # SOURCE3 1 angle_coeff @angle:p2-na-p5 harmonic 96.3 123.99 # SOURCE3 1 angle_coeff @angle:p2-na-pc harmonic 97.2 120.72 # SOURCE3 3 0.2407 angle_coeff @angle:p2-na-pd harmonic 97.2 120.72 # SOURCE3 3 angle_coeff @angle:p2-na-s4 harmonic 74.9 122.47 # SOURCE3 1 angle_coeff @angle:p2-na-s6 harmonic 76.4 122.50 # SOURCE3 1 angle_coeff @angle:p2-na-s harmonic 75.7 121.85 # SOURCE3 1 angle_coeff @angle:p2-na-sh harmonic 76.7 121.75 # SOURCE3 1 angle_coeff @angle:p2-na-ss harmonic 76.4 121.88 # SOURCE3 1 angle_coeff @angle:p3-na-p3 harmonic 93.7 126.60 # SOURCE3 1 angle_coeff @angle:p3-na-pc harmonic 95.8 123.32 # SOURCE3 3 4.1781 angle_coeff @angle:p3-na-pd harmonic 95.8 123.32 # SOURCE3 3 angle_coeff @angle:p5-na-p5 harmonic 97.1 124.60 # SOURCE3 1 angle_coeff @angle:p5-na-pc harmonic 97.3 122.69 # SOURCE3 3 3.6738 angle_coeff @angle:p5-na-pd harmonic 97.3 122.69 # SOURCE3 3 angle_coeff @angle:p5-na-ss harmonic 78.2 118.52 # SOURCE3 1 angle_coeff @angle:pc-na-pc harmonic 97.6 120.78 # SOURCE3 27 1.6457 angle_coeff @angle:pc-na-s4 harmonic 75.5 121.51 # SOURCE3 3 2.7242 angle_coeff @angle:pc-na-s6 harmonic 77.1 121.55 # SOURCE3 3 2.7065 angle_coeff @angle:pc-na-s harmonic 76.2 121.47 # SOURCE3 3 1.0668 angle_coeff @angle:pc-na-sh harmonic 77.3 121.08 # SOURCE3 3 1.8942 angle_coeff @angle:pc-na-ss harmonic 77.0 121.20 # SOURCE3 3 1.9295 angle_coeff @angle:pd-na-pd harmonic 97.6 120.78 # SOURCE3 27 angle_coeff @angle:pd-na-s4 harmonic 75.5 121.51 # SOURCE3 3 angle_coeff @angle:pd-na-s6 harmonic 77.1 121.55 # SOURCE3 3 angle_coeff @angle:pd-na-s harmonic 76.2 121.47 # SOURCE3 3 angle_coeff @angle:pd-na-sh harmonic 77.3 121.08 # SOURCE3 3 angle_coeff @angle:pd-na-ss harmonic 77.0 121.20 # SOURCE3 3 angle_coeff @angle:py-na-py harmonic 122.7 78.25 # SOURCE3 1 angle_coeff @angle:s4-na-s4 harmonic 58.0 124.20 # SOURCE3 1 angle_coeff @angle:s4-na-s6 harmonic 62.1 112.86 # SOURCE3 1 angle_coeff @angle:s4-na-ss harmonic 62.2 111.92 # SOURCE3 1 angle_coeff @angle:s6-na-s6 harmonic 60.7 123.20 # SOURCE3 1 angle_coeff @angle:s6-na-ss harmonic 61.5 119.10 # SOURCE3 1 angle_coeff @angle:sh-na-sh harmonic 60.4 124.60 # SOURCE3 1 angle_coeff @angle:sh-na-ss harmonic 61.6 118.79 # SOURCE3 1 angle_coeff @angle:s-na-s harmonic 58.5 126.00 # SOURCE3 1 angle_coeff @angle:s-na-ss harmonic 62.5 112.49 # SOURCE3 1 angle_coeff @angle:ss-na-ss harmonic 62.9 113.24 # SOURCE3 2 6.6084 angle_coeff @angle:sy-na-sy harmonic 60.5 123.20 # SOURCE3 1 angle_coeff @angle:ca-nb-ca harmonic 68.3 117.22 # SOURCE3_SOURCE5 3343 1.0306 angle_coeff @angle:ca-nb-cp harmonic 68.1 118.05 # SOURCE4_SOURCE5 160 0.7542 angle_coeff @angle:ca-nb-cq harmonic 68.1 118.05 # SOURCE4_SOURCE5 102 0.7384 angle_coeff @angle:ca-nb-nb harmonic 69.3 120.05 # SOURCE3_SOURCE5 159 0.6095 angle_coeff @angle:cp-nb-nb harmonic 69.1 120.96 # SOURCE4_SOURCE5 32 0.5601 angle_coeff @angle:nb-nb-nb harmonic 70.9 121.04 # SOURCE3 1 angle_coeff @angle:br-n-br harmonic 66.6 116.20 # SOURCE3 1 angle_coeff @angle:br-n-c harmonic 61.6 121.25 # SOURCE3_SOURCE5 10 1.6266 angle_coeff @angle:br-n-ca harmonic 62.1 118.19 # SOURCE3 1 angle_coeff @angle:br-n-cc harmonic 62.3 118.19 # SOURCE3 1 angle_coeff @angle:br-n-cd harmonic 62.3 118.19 # SOURCE3 1 angle_coeff @angle:c1-n-c1 harmonic 73.5 102.69 # SOURCE3 1 angle_coeff @angle:c1-n-ca harmonic 66.2 118.88 # SOURCE3 1 angle_coeff @angle:c1-n-cc harmonic 67.0 118.88 # SOURCE3 1 angle_coeff @angle:c1-n-cd harmonic 67.0 118.88 # SOURCE3 1 angle_coeff @angle:c2-n-c2 harmonic 65.5 116.75 # SOURCE3 1 angle_coeff @angle:c2-n-c3 harmonic 63.1 120.10 # SOURCE4_SOURCE5 62 2.3796 angle_coeff @angle:c2-n-ca harmonic 65.3 116.54 # SOURCE3 1 angle_coeff @angle:c2-n-cc harmonic 66.0 116.54 # SOURCE3 1 angle_coeff @angle:c2-n-cd harmonic 66.0 116.54 # SOURCE3 1 angle_coeff @angle:c2-n-hn harmonic 47.6 117.90 # SOURCE4_SOURCE5 115 1.4688 angle_coeff @angle:c3-n-c3 harmonic 63.0 115.64 # SOURCE4_SOURCE5 1017 2.0256 angle_coeff @angle:c3-n-ca harmonic 63.0 119.83 # SOURCE4_SOURCE5 448 1.9961 angle_coeff @angle:c3-n-cc harmonic 63.3 120.85 # CORR_SOURCE5 523 1.4176 angle_coeff @angle:c3-n-cd harmonic 63.3 120.85 # CORR_SOURCE5 523 1.4176 angle_coeff @angle:c3-n-cy harmonic 64.3 113.44 # 5/2017 9 3.2919 angle_coeff @angle:c3-n-hn harmonic 45.8 117.68 # SOURCE3_SOURCE5 1934 1.5065 angle_coeff @angle:c3-n-n2 harmonic 65.0 121.71 # SOURCE4_SOURCE5 131 1.2251 angle_coeff @angle:c3-n-n harmonic 65.9 115.39 # SOURCE4_SOURCE5 28 1.0963 angle_coeff @angle:c3-n-nc harmonic 66.8 115.28 # CORR_SOURCE5 61 0.8561 angle_coeff @angle:c3-n-nd harmonic 66.8 115.28 # CORR_SOURCE5 61 0.8561 angle_coeff @angle:c3-n-oh harmonic 66.9 112.97 # SOURCE4_SOURCE5 82 0.8203 angle_coeff @angle:c3-n-os harmonic 67.0 112.54 # SOURCE4_SOURCE5 42 1.7642 angle_coeff @angle:c3-n-sy harmonic 60.6 120.88 # SOURCE4_SOURCE5 13 1.1569 angle_coeff @angle:ca-n-ca harmonic 64.8 117.37 # SOURCE4_SOURCE5 99 1.5139 angle_coeff @angle:ca-n-cc harmonic 66.4 114.01 # CORR_SOURCE5 53 1.0051 angle_coeff @angle:ca-n-cd harmonic 66.4 114.01 # CORR_SOURCE5 53 1.0051 angle_coeff @angle:ca-n-cl harmonic 57.3 117.72 # SOURCE3 1 angle_coeff @angle:ca-n-f harmonic 64.9 114.92 # SOURCE3 1 angle_coeff @angle:ca-n-hn harmonic 47.6 116.00 # SOURCE4_SOURCE5 1451 1.8612 angle_coeff @angle:ca-n-i harmonic 56.6 119.30 # SOURCE3 1 angle_coeff @angle:ca-n-n2 harmonic 66.2 122.02 # SOURCE4_SOURCE5 12 0.9977 angle_coeff @angle:ca-n-n4 harmonic 64.4 122.98 # SOURCE3 1 angle_coeff @angle:ca-n-n harmonic 66.2 118.55 # SOURCE4_SOURCE5 46 0.3283 angle_coeff @angle:ca-n-na harmonic 65.9 119.30 # SOURCE4_SOURCE5 47 0.3131 angle_coeff @angle:ca-n-nc harmonic 67.8 116.50 # CORR_SOURCE5 14 1.6910 angle_coeff @angle:ca-n-nd harmonic 67.8 116.50 # CORR_SOURCE5 14 1.6910 angle_coeff @angle:ca-n-nh harmonic 66.9 116.45 # SOURCE3 1 angle_coeff @angle:ca-n-p2 harmonic 79.7 112.32 # SOURCE3 1 angle_coeff @angle:ca-n-p3 harmonic 74.3 125.11 # SOURCE3 1 angle_coeff @angle:ca-n-s4 harmonic 60.4 118.40 # SOURCE3 1 angle_coeff @angle:ca-n-s6 harmonic 62.0 117.32 # SOURCE3 1 angle_coeff @angle:ca-n-ss harmonic 62.0 116.60 # SOURCE3 1 angle_coeff @angle:c-n-c1 harmonic 67.6 117.04 # SOURCE3 1 angle_coeff @angle:c-n-c2 harmonic 64.5 122.15 # SOURCE3 9 5.1016 angle_coeff @angle:c-n-c3 harmonic 63.4 120.69 # SOURCE3_SOURCE5 4556 2.1510 angle_coeff @angle:c3-nc-cd harmonic 67.9 109.51 # SOURCE3 9 5.4142 angle_coeff @angle:c-n-c harmonic 63.7 127.08 # SOURCE4_SOURCE5 1415 2.1363 angle_coeff @angle:c-n-ca harmonic 63.8 123.71 # SOURCE3 10 3.8159 angle_coeff @angle:ca-nc-ca harmonic 69.9 109.95 # SOURCE3 1 angle_coeff @angle:ca-nc-cd harmonic 72.5 104.88 # CORR_SOURCE5 766 1.8814 angle_coeff @angle:ca-nc-n harmonic 73.2 104.69 # CORR 2 angle_coeff @angle:ca-nc-na harmonic 74.0 102.76 # CORR_SOURCE5 25 0.7558 angle_coeff @angle:ca-nc-os harmonic 72.5 104.48 # CORR_SOURCE5 16 0.1832 angle_coeff @angle:ca-nc-ss harmonic 68.4 107.07 # SOURCE3_SOURCE5 17 0.3771 angle_coeff @angle:c-n-cc harmonic 64.7 123.27 # SOURCE3_SOURCE5 805 2.2636 angle_coeff @angle:c-nc-ca harmonic 65.9 120.66 # CORR 2 angle_coeff @angle:cc-n-cc harmonic 68.8 108.92 # SOURCE3 11 0.3167 angle_coeff @angle:cc-nc-cc harmonic 71.0 103.76 # CORR_SOURCE5 6 0.0439 angle_coeff @angle:cc-nc-cd harmonic 71.8 105.49 # CORR_SOURCE5 1810 1.9032 angle_coeff @angle:c-nc-cd harmonic 66.7 120.49 # CORR_SOURCE5 205 1.1318 angle_coeff @angle:cc-n-cl harmonic 57.6 117.72 # SOURCE3 1 angle_coeff @angle:cc-nc-na harmonic 73.4 102.97 # SOURCE3 1 angle_coeff @angle:cc-nc-nd harmonic 72.9 108.62 # SOURCE3_SOURCE5 82 1.5614 angle_coeff @angle:c-n-cd harmonic 64.7 123.27 # SOURCE3_SOURCE5 805 2.2636 angle_coeff @angle:cd-nc-cd harmonic 69.5 117.30 # CORR_SOURCE5 18 0.3907 angle_coeff @angle:cd-nc-n harmonic 70.0 117.19 # CORR 64 angle_coeff @angle:cd-nc-na harmonic 74.5 103.82 # SOURCE3_SOURCE5 919 1.7445 angle_coeff @angle:cd-nc-nc harmonic 72.9 107.82 # CORR_SOURCE5 457 1.5268 angle_coeff @angle:cd-nc-os harmonic 73.3 104.67 # CORR_SOURCE5 184 0.8204 angle_coeff @angle:cd-nc-ss harmonic 68.5 108.07 # CORR_SOURCE5 95 1.3804 angle_coeff @angle:c-n-ce harmonic 61.6 131.38 # SOURCE4_SOURCE5 371 1.5975 angle_coeff @angle:cc-n-f harmonic 65.6 114.92 # SOURCE3 1 angle_coeff @angle:cc-n-hn harmonic 47.9 119.26 # CORR_SOURCE5 459 1.7223 angle_coeff @angle:cc-n-i harmonic 56.6 119.30 # SOURCE3 1 angle_coeff @angle:c-n-cl harmonic 58.0 116.35 # SOURCE4 11 0.6829 angle_coeff @angle:cc-n-n2 harmonic 70.3 110.87 # SOURCE3 1 angle_coeff @angle:cc-n-n harmonic 66.2 121.37 # SOURCE3 1 angle_coeff @angle:cc-n-na harmonic 67.2 117.57 # SOURCE3 1 angle_coeff @angle:cc-n-nc harmonic 70.0 111.89 # CORR_SOURCE5 20 0.7095 angle_coeff @angle:cc-n-nh harmonic 67.3 117.52 # SOURCE3 1 angle_coeff @angle:cc-n-no harmonic 66.4 115.92 # SOURCE3 1 angle_coeff @angle:cc-n-o harmonic 70.5 120.54 # SOURCE3 1 angle_coeff @angle:cc-n-oh harmonic 67.1 119.30 # SOURCE3_SOURCE5 7 0.3237 angle_coeff @angle:cc-n-os harmonic 68.1 115.56 # SOURCE3 1 angle_coeff @angle:cc-n-p2 harmonic 80.2 112.32 # SOURCE3 1 angle_coeff @angle:cc-n-p3 harmonic 74.7 125.11 # SOURCE3 1 angle_coeff @angle:cc-n-p5 harmonic 77.8 121.00 # SOURCE3 1 angle_coeff @angle:cc-n-s4 harmonic 60.7 118.40 # SOURCE3 1 angle_coeff @angle:cc-n-s6 harmonic 62.4 117.32 # SOURCE3 1 angle_coeff @angle:cc-n-s harmonic 60.8 118.29 # SOURCE3 1 angle_coeff @angle:cc-n-sh harmonic 61.6 119.13 # SOURCE3 1 angle_coeff @angle:cc-n-ss harmonic 62.4 116.60 # SOURCE3 2 angle_coeff @angle:c-n-cx harmonic 63.7 122.15 # 5/2017 13 1.4081 angle_coeff @angle:c-n-cy harmonic 63.8 121.71 # 5/2017 100 0.9993 angle_coeff @angle:cd-n-cd harmonic 68.8 108.92 # SOURCE3 11 angle_coeff @angle:cd-n-cl harmonic 57.6 117.72 # SOURCE3 1 angle_coeff @angle:cd-n-f harmonic 65.6 114.92 # SOURCE3 1 angle_coeff @angle:cd-n-hn harmonic 47.9 119.26 # CORR_SOURCE5 459 1.7223 angle_coeff @angle:cd-n-i harmonic 56.6 119.30 # SOURCE3 1 angle_coeff @angle:cd-n-n2 harmonic 70.3 110.87 # SOURCE3 1 angle_coeff @angle:cd-n-n harmonic 66.2 121.37 # SOURCE3 1 angle_coeff @angle:cd-n-na harmonic 67.2 117.57 # SOURCE3 1 angle_coeff @angle:cd-n-nd harmonic 70.0 111.89 # CORR_SOURCE5 20 0.7095 angle_coeff @angle:cd-n-nh harmonic 67.3 117.52 # SOURCE3 1 angle_coeff @angle:cd-n-no harmonic 66.4 115.92 # SOURCE3 1 angle_coeff @angle:cd-n-o harmonic 70.5 120.54 # SOURCE3 1 angle_coeff @angle:cd-n-oh harmonic 67.1 119.30 # SOURCE3_SOURCE5 7 0.3237 angle_coeff @angle:cd-n-os harmonic 68.1 115.56 # SOURCE3 1 angle_coeff @angle:cd-n-p2 harmonic 80.2 112.32 # SOURCE3 1 angle_coeff @angle:cd-n-p3 harmonic 74.7 125.11 # SOURCE3 1 angle_coeff @angle:cd-n-p5 harmonic 77.8 121.00 # SOURCE3 1 angle_coeff @angle:cd-n-s4 harmonic 60.7 118.40 # SOURCE3 1 angle_coeff @angle:cd-n-s6 harmonic 62.4 117.32 # SOURCE3 1 angle_coeff @angle:cd-n-s harmonic 60.8 118.29 # SOURCE3 1 angle_coeff @angle:cd-n-sh harmonic 61.6 119.13 # SOURCE3 1 angle_coeff @angle:cd-n-ss harmonic 62.4 116.60 # SOURCE3 2 1.8318 angle_coeff @angle:ce-n-cy harmonic 64.8 111.71 # CORR_SOURCE5 226 2.0477 angle_coeff @angle:c-n-f harmonic 67.5 108.63 # SOURCE3 3 4.6785 angle_coeff @angle:cf-n-cy harmonic 64.8 111.71 # CORR_SOURCE5 226 2.0477 angle_coeff @angle:c-n-hn harmonic 48.3 117.55 # SOURCE3_SOURCE5 5866 1.6058 angle_coeff @angle:c-n-i harmonic 56.4 120.38 # SOURCE3 5 2.1600 angle_coeff @angle:cl-n-cl harmonic 54.6 111.69 # SOURCE3 1 angle_coeff @angle:c-n-n2 harmonic 67.7 119.91 # SOURCE3_SOURCE5 237 1.7782 angle_coeff @angle:c-n-n3 harmonic 66.6 120.10 # SOURCE3_SOURCE5 90 1.4705 angle_coeff @angle:c-n-n4 harmonic 68.1 112.32 # SOURCE3 5 1.2622 angle_coeff @angle:c-n-n harmonic 67.0 118.42 # SOURCE3 10 2.8922 angle_coeff @angle:c-n-na harmonic 69.0 111.50 # SOURCE3_SOURCE5 60 1.0005 angle_coeff @angle:na-nc-nd harmonic 76.0 106.24 # SOURCE3_SOURCE5 145 0.6824 angle_coeff @angle:c-n-nc harmonic 66.3 124.86 # CORR_SOURCE5 117 2.2930 angle_coeff @angle:nc-nc-nd harmonic 73.9 111.46 # CORR_SOURCE5 97 0.5962 angle_coeff @angle:c-n-nd harmonic 66.3 124.86 # CORR_SOURCE5 117 2.2930 angle_coeff @angle:nd-nc-os harmonic 74.6 107.22 # SOURCE3 3 0.4707 angle_coeff @angle:c-n-nh harmonic 67.0 118.71 # SOURCE4_SOURCE5 52 1.7764 angle_coeff @angle:c-n-no harmonic 65.8 118.16 # SOURCE3 4 5.4870 angle_coeff @angle:c-n-o harmonic 71.2 118.36 # SOURCE3_SOURCE5 14 3.9188 angle_coeff @angle:c-n-oh harmonic 68.2 115.51 # SOURCE3_SOURCE5 128 0.8808 angle_coeff @angle:c-n-os harmonic 68.8 113.14 # SOURCE3 7 3.0839 angle_coeff @angle:c-n-p2 harmonic 76.1 124.56 # SOURCE3 8 3.6907 angle_coeff @angle:c-n-p3 harmonic 75.5 122.54 # SOURCE3 9 4.4802 angle_coeff @angle:c-n-p4 harmonic 76.5 123.44 # SOURCE3 1 angle_coeff @angle:c-n-p5 harmonic 75.5 128.50 # SOURCE4 6 0.5353 angle_coeff @angle:c-n-pc harmonic 76.6 122.23 # SOURCE3 3 2.8787 angle_coeff @angle:c-n-pd harmonic 76.6 122.23 # SOURCE3 3 angle_coeff @angle:c-n-s4 harmonic 60.2 120.41 # SOURCE3 4 3.1760 angle_coeff @angle:c-n-s6 harmonic 60.5 124.76 # SOURCE4_SOURCE5 44 1.7490 angle_coeff @angle:c-n-s harmonic 58.8 126.55 # SOURCE3 3 4.3365 angle_coeff @angle:c-n-sh harmonic 61.5 119.54 # SOURCE3 4 1.7681 angle_coeff @angle:c-n-ss harmonic 61.0 121.71 # SOURCE3_SOURCE5 23 1.8428 angle_coeff @angle:c-n-sy harmonic 60.6 124.69 # SOURCE4_SOURCE5 124 1.1647 angle_coeff @angle:cx-n-hn harmonic 46.5 118.44 # 5/2017 7 0.9581 angle_coeff @angle:cx-n-os harmonic 65.5 120.30 # 5/2017 1 angle_coeff @angle:cy-n-hn harmonic 46.4 118.85 # 5/2017 72 1.0030 angle_coeff @angle:c3-nd-cc harmonic 67.9 109.51 # SOURCE3 9 angle_coeff @angle:ca-nd-ca harmonic 69.9 109.95 # SOURCE3 1 angle_coeff @angle:ca-nd-cc harmonic 72.5 104.88 # CORR_SOURCE5 766 1.8814 angle_coeff @angle:ca-nd-n harmonic 73.2 104.69 # CORR 2 angle_coeff @angle:ca-nd-na harmonic 74.0 102.76 # CORR_SOURCE5 25 0.7558 angle_coeff @angle:ca-nd-nc harmonic 73.5 108.34 # SOURCE4_SOURCE5 23 0.2293 angle_coeff @angle:ca-nd-os harmonic 72.5 104.48 # CORR_SOURCE5 16 0.1832 angle_coeff @angle:ca-nd-ss harmonic 68.4 107.07 # SOURCE3_SOURCE5 17 0.3771 angle_coeff @angle:c-nd-ca harmonic 65.9 120.66 # CORR 2 angle_coeff @angle:c-nd-cc harmonic 66.7 120.49 # CORR_SOURCE5 205 1.1318 angle_coeff @angle:cc-nd-cc harmonic 69.5 117.30 # CORR_SOURCE5 18 0.3907 angle_coeff @angle:cc-nd-cd harmonic 71.8 105.49 # CORR_SOURCE5 1810 1.9032 angle_coeff @angle:cc-nd-n harmonic 70.0 117.19 # CORR 64 angle_coeff @angle:cc-nd-na harmonic 74.6 103.82 # SOURCE3_SOURCE5 919 1.7445 angle_coeff @angle:cc-nd-nd harmonic 72.9 107.82 # CORR_SOURCE5 457 1.5268 angle_coeff @angle:cc-nd-os harmonic 73.3 104.67 # CORR_SOURCE5 184 0.8204 angle_coeff @angle:cc-nd-ss harmonic 68.5 108.07 # CORR_SOURCE5 95 1.3804 angle_coeff @angle:cd-nd-cd harmonic 71.0 103.76 # CORR_SOURCE5 6 0.0439 angle_coeff @angle:cd-nd-na harmonic 73.5 102.97 # SOURCE3 1 angle_coeff @angle:cd-nd-nc harmonic 72.9 108.62 # SOURCE3_SOURCE5 82 1.5614 angle_coeff @angle:na-nd-nc harmonic 76.0 106.24 # SOURCE3_SOURCE5 145 0.6824 angle_coeff @angle:nc-nd-nd harmonic 73.9 111.46 # CORR_SOURCE5 97 0.5962 angle_coeff @angle:nc-nd-os harmonic 74.6 107.22 # SOURCE3 3 angle_coeff @angle:c1-ne-ca harmonic 60.8 151.95 # CORR_SOURCE5 15 1.4352 angle_coeff @angle:c1-ne-cg harmonic 65.9 140.00 # SOURCE2 1 angle_coeff @angle:c2-ne-ca harmonic 66.5 120.83 # CORR_SOURCE5 103 1.9474 angle_coeff @angle:c2-ne-ce harmonic 68.3 116.01 # SOURCE3_SOURCE5 34 2.0813 angle_coeff @angle:c2-ne-cg harmonic 68.2 123.23 # SOURCE4_SOURCE5 39 1.0918 angle_coeff @angle:c2-ne-n2 harmonic 74.4 113.31 # SOURCE3 1 angle_coeff @angle:c2-ne-ne harmonic 70.7 110.86 # SOURCE3 7 4.5874 angle_coeff @angle:c2-ne-p2 harmonic 80.6 134.03 # SOURCE3 1 angle_coeff @angle:c2-ne-pe harmonic 79.1 120.52 # SOURCE3 8 8.1381 angle_coeff @angle:c2-ne-px harmonic 80.5 117.75 # SOURCE3 5 0.8581 angle_coeff @angle:c2-ne-py harmonic 84.6 117.04 # SOURCE3 3 1.4398 angle_coeff @angle:c2-ne-sx harmonic 60.9 111.98 # SOURCE3 3 0.4090 angle_coeff @angle:c2-ne-sy harmonic 63.7 120.60 # CORR_SOURCE5 19 1.1215 angle_coeff @angle:ca-ne-cf harmonic 66.2 121.71 # CORR_SOURCE5 29 1.8572 angle_coeff @angle:ca-ne-n2 harmonic 70.5 114.35 # CORR_SOURCE5 15 1.3133 angle_coeff @angle:ca-ne-nf harmonic 70.4 115.17 # CORR_SOURCE5 98 0.8636 angle_coeff @angle:ca-ne-o harmonic 71.3 115.69 # SOURCE3_SOURCE5 18 1.7090 angle_coeff @angle:ca-ne-p2 harmonic 83.6 118.09 # SOURCE3 1 angle_coeff @angle:ca-ne-s harmonic 66.2 120.11 # SOURCE3 1 angle_coeff @angle:c-ne-c2 harmonic 67.7 118.53 # CORR 6 angle_coeff @angle:ce-ne-n2 harmonic 71.9 111.19 # SOURCE3 1 angle_coeff @angle:ce-ne-o harmonic 72.9 112.16 # SOURCE3 1 angle_coeff @angle:ce-ne-p2 harmonic 84.3 117.02 # SOURCE3 1 angle_coeff @angle:ce-ne-s harmonic 67.5 116.28 # SOURCE3 1 angle_coeff @angle:cg-ne-n1 harmonic 71.7 120.20 # SOURCE2 1 angle_coeff @angle:cg-ne-n2 harmonic 73.3 113.39 # SOURCE3 1 angle_coeff @angle:cg-ne-o harmonic 74.4 114.70 # SOURCE2 1 angle_coeff @angle:cg-ne-p2 harmonic 84.8 119.57 # SOURCE3 1 angle_coeff @angle:cg-ne-s harmonic 68.3 117.70 # SOURCE3 1 angle_coeff @angle:c-ne-sy harmonic 63.8 116.43 # SOURCE4_SOURCE5 16 1.7300 angle_coeff @angle:n2-ne-n2 harmonic 79.0 107.22 # SOURCE3 1 angle_coeff @angle:n2-ne-ne harmonic 72.9 110.72 # SOURCE3 9 6.1488 angle_coeff @angle:n2-ne-o harmonic 78.2 114.10 # SOURCE3 1 angle_coeff @angle:n2-ne-p2 harmonic 91.7 109.66 # SOURCE3 1 angle_coeff @angle:n2-ne-pe harmonic 84.2 112.15 # SOURCE3 7 6.5273 angle_coeff @angle:n2-ne-px harmonic 83.3 115.97 # SOURCE3 3 1.9854 angle_coeff @angle:n2-ne-py harmonic 87.9 114.60 # SOURCE3 3 2.9261 angle_coeff @angle:n2-ne-s harmonic 71.4 115.90 # SOURCE3 1 angle_coeff @angle:n2-ne-sx harmonic 63.8 107.29 # SOURCE3 1 angle_coeff @angle:n2-ne-sy harmonic 68.2 111.21 # SOURCE3 1 angle_coeff @angle:ne-ne-o harmonic 74.3 110.45 # SOURCE3 10 1.8535 angle_coeff @angle:ne-ne-p2 harmonic 86.7 114.39 # SOURCE3 6 4.0528 angle_coeff @angle:ne-ne-s harmonic 68.7 115.95 # SOURCE3 6 3.4604 angle_coeff @angle:o-ne-o harmonic 76.7 124.09 # SOURCE3 2 8.7534 angle_coeff @angle:o-ne-pe harmonic 78.3 132.32 # SOURCE3 11 23.9559 angle_coeff @angle:o-ne-px harmonic 86.1 110.62 # SOURCE3 1 angle_coeff @angle:o-ne-py harmonic 90.5 110.79 # SOURCE3 4 1.6818 angle_coeff @angle:o-ne-s harmonic 72.0 117.19 # SOURCE3 2 0.0225 angle_coeff @angle:o-ne-sx harmonic 63.8 108.92 # SOURCE3 1 angle_coeff @angle:o-ne-sy harmonic 68.9 111.34 # SOURCE3 1 angle_coeff @angle:p2-ne-pe harmonic 104.6 116.81 # SOURCE3 1 angle_coeff @angle:p2-ne-px harmonic 100.1 128.35 # SOURCE3 1 angle_coeff @angle:p2-ne-py harmonic 105.5 123.47 # SOURCE3 1 angle_coeff @angle:p2-ne-sx harmonic 80.5 112.12 # SOURCE3 1 angle_coeff @angle:p2-ne-sy harmonic 84.2 115.73 # SOURCE3 1 angle_coeff @angle:pe-ne-s harmonic 83.5 115.73 # SOURCE3 1 angle_coeff @angle:px-ne-s harmonic 78.5 131.84 # SOURCE3 1 angle_coeff @angle:py-ne-s harmonic 86.6 116.18 # SOURCE3 4 3.7135 angle_coeff @angle:s-ne-s harmonic 68.7 120.87 # SOURCE3 1 angle_coeff @angle:s-ne-sx harmonic 63.7 112.96 # SOURCE3 1 angle_coeff @angle:s-ne-sy harmonic 65.9 119.63 # SOURCE3 1 angle_coeff @angle:c1-nf-ca harmonic 60.8 151.95 # CORR_SOURCE5 15 1.4352 angle_coeff @angle:c1-nf-ch harmonic 65.9 140.00 # SOURCE2 1 angle_coeff @angle:c2-nf-ca harmonic 66.5 120.83 # CORR_SOURCE5 103 1.9474 angle_coeff @angle:c2-nf-cf harmonic 68.3 116.01 # SOURCE3_SOURCE5 31 2.1630 angle_coeff @angle:c2-nf-n2 harmonic 74.4 113.31 # SOURCE3 1 angle_coeff @angle:c2-nf-nf harmonic 70.7 110.86 # SOURCE3 7 angle_coeff @angle:c2-nf-p2 harmonic 80.6 134.03 # SOURCE3 1 angle_coeff @angle:c2-nf-pf harmonic 79.1 120.52 # SOURCE3 8 angle_coeff @angle:c2-nf-px harmonic 80.5 117.75 # SOURCE3 5 angle_coeff @angle:c2-nf-py harmonic 84.6 117.04 # SOURCE3 3 angle_coeff @angle:c2-nf-sx harmonic 60.9 111.98 # SOURCE3 3 angle_coeff @angle:c2-nf-sy harmonic 63.7 120.60 # CORR_SOURCE5 19 1.1215 angle_coeff @angle:ca-nf-ce harmonic 66.2 121.71 # CORR_SOURCE5 29 1.8572 angle_coeff @angle:ca-nf-n2 harmonic 70.5 114.35 # CORR_SOURCE5 15 1.3133 angle_coeff @angle:ca-nf-ne harmonic 70.4 115.17 # CORR_SOURCE5 98 0.8636 angle_coeff @angle:ca-nf-o harmonic 71.3 115.69 # SOURCE3_SOURCE5 15 1.8257 angle_coeff @angle:ca-nf-p2 harmonic 83.6 118.09 # SOURCE3 1 angle_coeff @angle:ca-nf-s harmonic 66.2 120.11 # SOURCE3 1 angle_coeff @angle:c-nf-c2 harmonic 67.7 118.53 # CORR 6 angle_coeff @angle:cf-nf-n2 harmonic 71.9 111.19 # SOURCE3 1 angle_coeff @angle:cf-nf-o harmonic 72.9 112.16 # SOURCE3 1 angle_coeff @angle:cf-nf-p2 harmonic 84.3 117.02 # SOURCE3 1 angle_coeff @angle:cf-nf-s harmonic 67.5 116.28 # SOURCE3 1 angle_coeff @angle:ch-nf-n1 harmonic 71.7 120.20 # SOURCE2 1 angle_coeff @angle:ch-nf-n2 harmonic 73.3 113.39 # SOURCE3 1 angle_coeff @angle:ch-nf-o harmonic 74.4 114.70 # SOURCE2 1 angle_coeff @angle:ch-nf-p2 harmonic 84.8 119.57 # SOURCE3 1 angle_coeff @angle:ch-nf-s harmonic 68.3 117.70 # SOURCE3 1 angle_coeff @angle:f-n-f harmonic 67.9 102.98 # SOURCE3 1 angle_coeff @angle:n2-nf-n2 harmonic 79.0 107.22 # SOURCE3 1 angle_coeff @angle:n2-nf-nf harmonic 72.9 110.72 # SOURCE3 9 angle_coeff @angle:n2-nf-o harmonic 78.2 114.10 # SOURCE3 1 angle_coeff @angle:n2-nf-p2 harmonic 91.7 109.66 # SOURCE3 1 angle_coeff @angle:n2-nf-pf harmonic 84.2 112.15 # SOURCE3 7 angle_coeff @angle:n2-nf-px harmonic 83.3 115.97 # SOURCE3 3 angle_coeff @angle:n2-nf-py harmonic 87.9 114.60 # SOURCE3 3 angle_coeff @angle:n2-nf-s harmonic 71.4 115.90 # SOURCE3 1 angle_coeff @angle:n2-nf-sx harmonic 63.8 107.29 # SOURCE3 1 angle_coeff @angle:n2-nf-sy harmonic 68.2 111.21 # SOURCE3 1 angle_coeff @angle:nf-nf-o harmonic 74.3 110.45 # SOURCE3 10 angle_coeff @angle:nf-nf-p2 harmonic 86.7 114.39 # SOURCE3 6 angle_coeff @angle:nf-nf-s harmonic 68.7 115.95 # SOURCE3 6 angle_coeff @angle:o-nf-o harmonic 76.7 124.09 # SOURCE3 2 angle_coeff @angle:o-nf-pf harmonic 78.3 132.32 # SOURCE3 11 angle_coeff @angle:o-nf-px harmonic 86.1 110.62 # SOURCE3 1 angle_coeff @angle:o-nf-py harmonic 90.5 110.79 # SOURCE3 4 angle_coeff @angle:o-nf-s harmonic 72.0 117.19 # SOURCE3 2 angle_coeff @angle:o-nf-sx harmonic 63.8 108.92 # SOURCE3 1 angle_coeff @angle:o-nf-sy harmonic 68.9 111.34 # SOURCE3 1 angle_coeff @angle:p2-nf-pf harmonic 104.6 116.81 # SOURCE3 1 angle_coeff @angle:p2-nf-px harmonic 100.1 128.35 # SOURCE3 1 angle_coeff @angle:p2-nf-py harmonic 105.5 123.47 # SOURCE3 1 angle_coeff @angle:p2-nf-sx harmonic 80.5 112.12 # SOURCE3 1 angle_coeff @angle:p2-nf-sy harmonic 84.2 115.73 # SOURCE3 1 angle_coeff @angle:pf-nf-s harmonic 83.5 115.73 # SOURCE3 1 angle_coeff @angle:px-nf-s harmonic 78.5 131.84 # SOURCE3 1 angle_coeff @angle:py-nf-s harmonic 86.6 116.18 # SOURCE3 4 angle_coeff @angle:s-nf-s harmonic 68.7 120.87 # SOURCE3 1 angle_coeff @angle:s-nf-sx harmonic 63.7 112.96 # SOURCE3 1 angle_coeff @angle:s-nf-sy harmonic 65.9 119.63 # SOURCE3 1 angle_coeff @angle:br-nh-br harmonic 67.1 106.27 # SOURCE3 1 angle_coeff @angle:br-nh-ca harmonic 62.0 111.88 # SOURCE3 1 angle_coeff @angle:br-nh-hn harmonic 42.1 101.56 # SOURCE3 1 angle_coeff @angle:c1-nh-c1 harmonic 68.2 116.98 # SOURCE3 1 angle_coeff @angle:c1-nh-c2 harmonic 65.3 123.35 # SOURCE4_SOURCE5 17 1.3108 angle_coeff @angle:c1-nh-ca harmonic 65.6 122.36 # SOURCE3 3 1.2016 angle_coeff @angle:c1-nh-hn harmonic 49.5 117.40 # SOURCE4_SOURCE5 22 0.6517 angle_coeff @angle:c2-nh-c2 harmonic 64.0 124.73 # SOURCE4_SOURCE5 107 1.4158 angle_coeff @angle:c2-nh-c3 harmonic 62.4 123.71 # SOURCE3 8 3.5348 angle_coeff @angle:c2-nh-ca harmonic 63.3 127.56 # SOURCE4_SOURCE5 258 2.3985 angle_coeff @angle:c2-nh-cc harmonic 63.9 126.35 # CORR_SOURCE5 14 0.8394 angle_coeff @angle:c2-nh-cd harmonic 63.9 126.35 # CORR_SOURCE5 14 0.8394 angle_coeff @angle:c2-nh-cx harmonic 62.9 124.39 # 5/2017 3 1.3163 angle_coeff @angle:c2-nh-hn harmonic 48.6 115.09 # SOURCE4_SOURCE5 2743 1.5424 angle_coeff @angle:c2-nh-n2 harmonic 67.6 120.22 # SOURCE4_SOURCE5 101 1.0922 angle_coeff @angle:c2-nh-n3 harmonic 67.0 116.87 # SOURCE4_SOURCE5 35 1.4173 angle_coeff @angle:c2-nh-no harmonic 65.3 125.62 # SOURCE4_SOURCE5 19 0.8850 angle_coeff @angle:c2-nh-oh harmonic 68.8 112.18 # SOURCE4_SOURCE5 38 1.3409 angle_coeff @angle:c2-nh-os harmonic 68.5 112.95 # SOURCE4_SOURCE5 14 0.4455 angle_coeff @angle:c2-nh-sy harmonic 61.4 121.13 # SOURCE4_SOURCE5 20 0.5133 angle_coeff @angle:c3-nh-c3 harmonic 63.2 114.51 # SOURCE4_SOURCE5 1386 2.1206 angle_coeff @angle:c3-nh-ca harmonic 63.4 119.98 # SOURCE3_SOURCE5 1640 2.1716 angle_coeff @angle:c3-nh-cc harmonic 63.7 119.72 # CORR_SOURCE5 638 2.4802 angle_coeff @angle:c3-nh-cd harmonic 63.7 119.72 # CORR_SOURCE5 638 2.4802 angle_coeff @angle:c3-nh-cf harmonic 63.3 120.12 # SOURCE4_SOURCE5 52 2.0459 angle_coeff @angle:c3-nh-cz harmonic 62.9 125.46 # SOURCE4_SOURCE5 25 0.5651 angle_coeff @angle:c3-nh-hn harmonic 46.1 115.99 # SOURCE3_SOURCE5 1206 1.7716 angle_coeff @angle:c3-nh-n2 harmonic 67.8 112.35 # SOURCE3 9 4.0058 angle_coeff @angle:c3-nh-n harmonic 67.1 111.27 # SOURCE4_SOURCE5 20 2.2657 angle_coeff @angle:c3-nh-na harmonic 66.8 112.39 # SOURCE4_SOURCE5 18 1.3421 angle_coeff @angle:c3-nh-p2 harmonic 77.0 123.35 # SOURCE3 1 angle_coeff @angle:c3-nh-sy harmonic 61.8 116.32 # SOURCE4_SOURCE5 31 1.3018 angle_coeff @angle:ca-nh-ca harmonic 63.3 127.46 # SOURCE3 2 0.0002 angle_coeff @angle:ca-nh-cc harmonic 63.0 129.80 # CORR_SOURCE5 49 1.2126 angle_coeff @angle:ca-nh-cd harmonic 63.0 129.80 # CORR_SOURCE5 49 1.2126 angle_coeff @angle:ca-nh-cl harmonic 57.5 113.15 # SOURCE3 1 angle_coeff @angle:ca-nh-cx harmonic 63.0 124.23 # 5/2017 10 0.2451 angle_coeff @angle:ca-nh-f harmonic 67.4 106.09 # SOURCE3 3 1.0660 angle_coeff @angle:ca-nh-hn harmonic 48.4 116.07 # SOURCE4_SOURCE5 5026 1.3182 angle_coeff @angle:ca-nh-i harmonic 55.6 117.83 # SOURCE3 1 angle_coeff @angle:ca-nh-n1 harmonic 68.8 117.13 # HF/6-31G* 1 angle_coeff @angle:ca-nh-n2 harmonic 67.3 121.13 # SOURCE4_SOURCE5 61 1.2262 angle_coeff @angle:ca-nh-n3 harmonic 66.8 117.83 # SOURCE3_SOURCE5 31 1.9504 angle_coeff @angle:ca-nh-n4 harmonic 68.1 108.94 # SOURCE3 5 0.6562 angle_coeff @angle:ca-nh-n harmonic 67.6 116.03 # SOURCE4_SOURCE5 31 1.0216 angle_coeff @angle:ca-nh-na harmonic 67.7 115.96 # SOURCE3_SOURCE5 14 0.6985 angle_coeff @angle:ca-nh-nh harmonic 68.0 114.84 # SOURCE3_SOURCE5 14 1.2270 angle_coeff @angle:ca-nh-no harmonic 68.6 113.92 # SOURCE3 4 2.9561 angle_coeff @angle:ca-nh-o harmonic 69.5 121.92 # SOURCE3 2 3.9630 angle_coeff @angle:ca-nh-oh harmonic 68.5 112.97 # SOURCE3_SOURCE5 7 0.3980 angle_coeff @angle:ca-nh-os harmonic 68.9 111.85 # SOURCE3_SOURCE5 8 0.6032 angle_coeff @angle:ca-nh-p2 harmonic 77.7 125.27 # SOURCE3 8 5.1798 angle_coeff @angle:ca-nh-p3 harmonic 75.8 125.70 # SOURCE3 3 5.7796 angle_coeff @angle:ca-nh-p4 harmonic 77.1 124.01 # SOURCE3 3 2.5810 angle_coeff @angle:ca-nh-p5 harmonic 77.1 128.17 # SOURCE3_SOURCE5 9 0.9847 angle_coeff @angle:ca-nh-s4 harmonic 61.9 115.62 # SOURCE3 3 0.3434 angle_coeff @angle:ca-nh-s6 harmonic 61.5 122.85 # SOURCE4_SOURCE5 92 2.1278 angle_coeff @angle:ca-nh-s harmonic 59.2 122.54 # SOURCE3 3 2.7001 angle_coeff @angle:ca-nh-sh harmonic 61.5 121.41 # SOURCE3 1 angle_coeff @angle:ca-nh-ss harmonic 61.5 121.50 # SOURCE3 3 2.6255 angle_coeff @angle:ca-nh-sy harmonic 60.4 125.23 # SOURCE4_SOURCE5 116 1.6241 angle_coeff @angle:cc-nh-cx harmonic 62.4 127.53 # 5/2017 2 0.0096 angle_coeff @angle:cc-nh-hn harmonic 48.9 115.63 # SOURCE3_SOURCE5 1084 1.8598 angle_coeff @angle:cc-nh-n2 harmonic 68.0 120.09 # SOURCE4_SOURCE5 21 1.0306 angle_coeff @angle:cc-nh-sy harmonic 61.2 122.52 # SOURCE4_SOURCE5 60 1.2839 angle_coeff @angle:cd-nh-cx harmonic 62.9 123.70 # CORR_SOURCE5 82 1.6057 angle_coeff @angle:cd-nh-hn harmonic 48.9 115.63 # SOURCE3_SOURCE5 1084 1.8598 angle_coeff @angle:ce-nh-hn harmonic 48.4 115.68 # CORR_SOURCE5 360 1.2286 angle_coeff @angle:ce-nh-o harmonic 67.3 129.43 # CORR 2 angle_coeff @angle:ce-nh-sy harmonic 63.5 113.39 # SOURCE4_SOURCE5 15 1.0862 angle_coeff @angle:cf-nh-hn harmonic 48.4 115.68 # CORR_SOURCE5 360 1.2286 angle_coeff @angle:cf-nh-o harmonic 67.3 129.43 # CORR 2 angle_coeff @angle:cl-nh-cl harmonic 54.4 106.60 # SOURCE3 1 angle_coeff @angle:cl-nh-hn harmonic 40.1 104.14 # SOURCE3 1 angle_coeff @angle:cx-nh-cx harmonic 86.5 62.01 # SOURCE4_SOURCE5 98 0.5911 angle_coeff @angle:cx-nh-hn harmonic 46.4 118.88 # 5/2017 15 0.2217 angle_coeff @angle:cz-nh-hn harmonic 48.8 121.15 # SOURCE4_SOURCE5 116 0.7805 angle_coeff @angle:f-nh-f harmonic 66.9 101.70 # SOURCE3 1 angle_coeff @angle:f-nh-hn harmonic 49.8 101.23 # SOURCE3 1 angle_coeff @angle:hn-nh-hn harmonic 40.1 115.12 # SOURCE4_SOURCE5 3024 2.1393 angle_coeff @angle:hn-nh-i harmonic 36.5 107.57 # SOURCE3 1 angle_coeff @angle:hn-nh-n1 harmonic 52.3 110.57 # HF/6-31G* 1 angle_coeff @angle:hn-nh-n2 harmonic 50.2 118.14 # SOURCE4_SOURCE5 220 2.1956 angle_coeff @angle:hn-nh-n3 harmonic 49.1 113.97 # SOURCE3_SOURCE5 53 1.8422 angle_coeff @angle:hn-nh-n4 harmonic 49.7 104.40 # SOURCE3 3 0.5056 angle_coeff @angle:hn-nh-n harmonic 50.9 108.17 # SOURCE4_SOURCE5 39 1.1076 angle_coeff @angle:hn-nh-na harmonic 50.9 108.24 # SOURCE3_SOURCE5 48 1.3913 angle_coeff @angle:hn-nh-nh harmonic 50.2 110.86 # SOURCE4_SOURCE5 20 1.2814 angle_coeff @angle:hn-nh-no harmonic 51.0 109.94 # SOURCE4_SOURCE5 17 0.1843 angle_coeff @angle:hn-nh-o harmonic 53.8 116.45 # SOURCE3 2 0.6063 angle_coeff @angle:hn-nh-oh harmonic 51.1 106.49 # SOURCE4_SOURCE5 45 1.2492 angle_coeff @angle:hn-nh-os harmonic 51.2 106.07 # SOURCE3_SOURCE5 11 1.1257 angle_coeff @angle:hn-nh-p2 harmonic 54.4 118.18 # SOURCE3 21 3.6927 angle_coeff @angle:hn-nh-p3 harmonic 53.0 116.19 # SOURCE3 3 3.0539 angle_coeff @angle:hn-nh-p4 harmonic 54.7 112.60 # SOURCE3 3 0.8237 angle_coeff @angle:hn-nh-p5 harmonic 55.4 115.09 # SOURCE3_SOURCE5 12 1.4234 angle_coeff @angle:hn-nh-s4 harmonic 43.0 107.48 # SOURCE3 3 1.3960 angle_coeff @angle:hn-nh-s harmonic 40.8 114.37 # SOURCE3 1 angle_coeff @angle:hn-nh-s6 harmonic 44.0 109.92 # SOURCE4_SOURCE5 70 0.7219 angle_coeff @angle:hn-nh-sh harmonic 43.3 112.25 # SOURCE3 1 angle_coeff @angle:hn-nh-ss harmonic 42.9 114.10 # SOURCE3_SOURCE5 9 0.8638 angle_coeff @angle:hn-nh-sy harmonic 43.4 110.91 # SOURCE4_SOURCE5 174 1.2855 angle_coeff @angle:i-nh-i harmonic 59.8 115.82 # SOURCE3 1 angle_coeff @angle:n1-nh-n1 harmonic 75.1 106.71 # HF/6-31G* 1 angle_coeff @angle:n2-nh-n2 harmonic 70.9 117.50 # SOURCE3 2 1.1907 angle_coeff @angle:n2-nh-n3 harmonic 68.8 119.06 # SOURCE3_SOURCE5 5 1.1057 angle_coeff @angle:n2-nh-o harmonic 71.1 126.06 # SOURCE3 1 angle_coeff @angle:n3-nh-n3 harmonic 69.7 110.98 # SOURCE3 1 angle_coeff @angle:n4-nh-n4 harmonic 68.2 108.36 # SOURCE3 1 angle_coeff @angle:na-nh-na harmonic 70.2 112.01 # SOURCE3 1 angle_coeff @angle:hn-n-hn harmonic 39.6 117.95 # SOURCE3_SOURCE5 619 1.1004 angle_coeff @angle:nh-nh-nh harmonic 70.0 112.23 # SOURCE3 1 angle_coeff @angle:hn-n-i harmonic 36.1 117.24 # SOURCE3 2 0.4435 angle_coeff @angle:hn-n-n2 harmonic 49.8 119.08 # SOURCE3_SOURCE5 133 1.1985 angle_coeff @angle:hn-n-n3 harmonic 48.8 117.24 # SOURCE4_SOURCE5 85 1.3614 angle_coeff @angle:hn-n-n4 harmonic 48.9 112.68 # SOURCE3 3 1.9746 angle_coeff @angle:hn-n-n harmonic 49.6 113.20 # SOURCE3_SOURCE5 44 1.5099 angle_coeff @angle:hn-n-na harmonic 49.3 114.35 # SOURCE3_SOURCE5 14 1.6595 angle_coeff @angle:hn-n-nc harmonic 50.6 115.42 # SOURCE4_SOURCE5 34 0.6814 angle_coeff @angle:hn-n-nh harmonic 49.7 113.21 # SOURCE4_SOURCE5 34 1.4195 angle_coeff @angle:hn-n-no harmonic 48.7 110.11 # SOURCE3 1 angle_coeff @angle:hn-n-o harmonic 54.5 116.32 # SOURCE3 2 0.0175 angle_coeff @angle:n-nh-o harmonic 72.6 115.63 # SOURCE3 1 angle_coeff @angle:hn-n-oh harmonic 50.4 110.74 # SOURCE4_SOURCE5 106 1.1526 angle_coeff @angle:no-nh-no harmonic 72.0 108.55 # SOURCE3 1 angle_coeff @angle:hn-n-os harmonic 50.5 110.01 # SOURCE4_SOURCE5 28 0.8603 angle_coeff @angle:hn-n-p2 harmonic 52.5 118.05 # SOURCE3 7 3.0564 angle_coeff @angle:hn-n-p3 harmonic 51.0 119.63 # SOURCE3 2 angle_coeff @angle:hn-n-p4 harmonic 53.0 115.71 # SOURCE3 1 angle_coeff @angle:hn-n-p5 harmonic 54.1 113.61 # SOURCE4_SOURCE5 12 0.8598 angle_coeff @angle:hn-n-s4 harmonic 41.6 112.46 # SOURCE3 1 angle_coeff @angle:hn-n-s harmonic 41.2 114.92 # SOURCE3 2 0.0260 angle_coeff @angle:hn-n-s6 harmonic 42.9 112.56 # SOURCE4_SOURCE5 18 0.6934 angle_coeff @angle:hn-n-sh harmonic 42.2 114.91 # SOURCE3 1 angle_coeff @angle:hn-n-ss harmonic 42.1 115.60 # SOURCE3 3 0.6414 angle_coeff @angle:hn-n-sy harmonic 43.0 112.33 # SOURCE4_SOURCE5 87 0.6324 angle_coeff @angle:oh-nh-oh harmonic 72.1 106.27 # SOURCE3 1 angle_coeff @angle:o-nh-o harmonic 73.6 128.06 # SOURCE3 1 angle_coeff @angle:os-nh-os harmonic 72.5 105.27 # SOURCE3 1 angle_coeff @angle:p2-nh-p2 harmonic 98.1 127.33 # SOURCE3 2 2.7857 angle_coeff @angle:p3-nh-p3 harmonic 96.0 125.08 # SOURCE3 1 angle_coeff @angle:p5-nh-p5 harmonic 104.7 112.76 # SOURCE3 1 angle_coeff @angle:s4-nh-s4 harmonic 62.6 112.39 # SOURCE3 1 angle_coeff @angle:s6-nh-s6 harmonic 62.3 120.27 # SOURCE3 1 angle_coeff @angle:sh-nh-sh harmonic 62.3 119.00 # SOURCE3 1 angle_coeff @angle:s-nh-s harmonic 59.7 118.73 # SOURCE3 1 angle_coeff @angle:ss-nh-ss harmonic 62.1 119.25 # SOURCE3 1 angle_coeff @angle:i-n-i harmonic 60.7 118.20 # SOURCE3 1 angle_coeff @angle:n2-n-n2 harmonic 70.7 116.89 # SOURCE3 1 angle_coeff @angle:n3-n-n3 harmonic 68.2 117.94 # SOURCE3 1 angle_coeff @angle:n4-n-n4 harmonic 68.4 112.69 # SOURCE3 1 angle_coeff @angle:na-n-na harmonic 68.2 117.38 # SOURCE3 1 angle_coeff @angle:nc-n-nc harmonic 70.9 116.41 # CORR 2 angle_coeff @angle:nc-n-p2 harmonic 80.7 117.21 # CORR 2 angle_coeff @angle:nc-n-pc harmonic 80.4 117.21 # CORR 2 angle_coeff @angle:nd-n-nd harmonic 70.9 116.41 # CORR 2 angle_coeff @angle:nd-n-p2 harmonic 80.7 117.21 # CORR 2 angle_coeff @angle:nd-n-pd harmonic 80.4 117.21 # CORR 2 angle_coeff @angle:nh-n-nh harmonic 69.1 115.18 # SOURCE3 1 angle_coeff @angle:n-n-n harmonic 69.2 114.62 # SOURCE3 1 angle_coeff @angle:no-n-no harmonic 68.5 108.66 # SOURCE3 1 angle_coeff @angle:br-no-o harmonic 58.5 113.19 # SOURCE3 2 angle_coeff @angle:c1-no-o harmonic 71.2 116.63 # SOURCE3 6 angle_coeff @angle:c2-no-o harmonic 69.4 117.67 # SOURCE3_SOURCE5 49 0.7530 angle_coeff @angle:c3-no-o harmonic 66.8 116.93 # SOURCE3_SOURCE5 182 0.7108 angle_coeff @angle:ca-no-o harmonic 68.7 117.76 # SOURCE3_SOURCE5 886 0.2929 angle_coeff @angle:cc-no-o harmonic 70.1 117.49 # SOURCE4_SOURCE5 624 0.5662 angle_coeff @angle:cl-no-o harmonic 57.3 115.08 # SOURCE3 2 angle_coeff @angle:c-no-o harmonic 67.0 115.26 # SOURCE3 1 angle_coeff @angle:hn-no-o harmonic 55.1 115.49 # SOURCE3 2 angle_coeff @angle:oh-n-oh harmonic 72.2 107.26 # SOURCE3 1 angle_coeff @angle:i-no-o harmonic 54.7 116.31 # SOURCE3 2 angle_coeff @angle:n1-no-o harmonic 73.6 115.00 # HF/6-31G* 1 angle_coeff @angle:n2-no-o harmonic 72.0 116.52 # SOURCE2_SOURCE5 17 2.4833 angle_coeff @angle:n3-no-o harmonic 73.2 116.77 # SOURCE3_SOURCE5 35 0.4158 angle_coeff @angle:n4-no-o harmonic 72.8 109.00 # SOURCE3 2 angle_coeff @angle:na-no-o harmonic 72.2 115.57 # SOURCE3_SOURCE5 29 0.5293 angle_coeff @angle:nh-no-o harmonic 73.8 116.08 # SOURCE3_SOURCE5 32 0.8573 angle_coeff @angle:n-no-o harmonic 71.5 115.59 # SOURCE3_SOURCE5 14 0.7108 angle_coeff @angle:no-no-o harmonic 59.9 112.38 # SOURCE3 4 angle_coeff @angle:o-n-o harmonic 74.6 128.61 # SOURCE3 3 1.0626 angle_coeff @angle:o-no-o harmonic 76.7 125.08 # SOURCE4_SOURCE5 1464 0.8585 angle_coeff @angle:o-no-oh harmonic 74.0 114.70 # SOURCE3 2 angle_coeff @angle:o-no-os harmonic 73.4 114.76 # SOURCE3_SOURCE5 147 2.2227 angle_coeff @angle:o-no-p2 harmonic 82.0 117.38 # SOURCE3 20 0.8083 angle_coeff @angle:o-no-p3 harmonic 77.7 116.78 # SOURCE3 6 0.4929 angle_coeff @angle:o-no-p4 harmonic 76.7 116.64 # SOURCE3 6 0.0089 angle_coeff @angle:o-no-p5 harmonic 78.2 116.69 # SOURCE3 8 0.4507 angle_coeff @angle:o-no-s4 harmonic 57.2 114.49 # SOURCE3 6 0.5674 angle_coeff @angle:o-no-s6 harmonic 57.8 114.39 # SOURCE3 6 0.8311 angle_coeff @angle:o-no-s harmonic 64.0 119.81 # SOURCE3 4 0.0042 angle_coeff @angle:o-no-sh harmonic 62.9 116.10 # SOURCE3 2 angle_coeff @angle:o-no-ss harmonic 62.3 115.58 # SOURCE3 6 0.5860 angle_coeff @angle:os-n-os harmonic 72.3 106.53 # SOURCE3 1 angle_coeff @angle:p2-n-p2 harmonic 98.0 119.62 # SOURCE3 1 angle_coeff @angle:p3-n-p3 harmonic 100.7 108.73 # SOURCE3 3 0.2591 angle_coeff @angle:p4-n-p4 harmonic 102.8 108.55 # SOURCE3 1 angle_coeff @angle:p5-n-p5 harmonic 108.2 99.99 # SOURCE3 1 angle_coeff @angle:pc-n-pc harmonic 97.6 119.62 # SOURCE3 1 angle_coeff @angle:pd-n-pd harmonic 97.6 119.62 # SOURCE3 1 angle_coeff @angle:s4-n-s4 harmonic 61.5 113.75 # SOURCE3 1 angle_coeff @angle:s6-n-s6 harmonic 61.7 119.68 # SOURCE3 1 angle_coeff @angle:sh-n-sh harmonic 61.5 119.03 # SOURCE3 1 angle_coeff @angle:s-n-s harmonic 58.5 126.00 # SOURCE3 1 angle_coeff @angle:ss-n-ss harmonic 61.7 118.49 # SOURCE3 1 angle_coeff @angle:br-oh-ho harmonic 42.1 101.60 # SOURCE3 1 angle_coeff @angle:c1-oh-ho harmonic 50.2 108.76 # SOURCE3 1 angle_coeff @angle:c2-oh-ho harmonic 50.0 107.63 # SOURCE3_SOURCE5 86 1.5038 angle_coeff @angle:c3-oh-ho harmonic 47.4 107.26 # SOURCE3_SOURCE5 7781 0.7665 angle_coeff @angle:ca-oh-ho harmonic 49.0 108.58 # SOURCE3_SOURCE5 3580 0.7052 angle_coeff @angle:cc-oh-ho harmonic 49.9 107.12 # CORR_SOURCE5 226 1.6427 angle_coeff @angle:cd-oh-ho harmonic 49.9 107.12 # CORR_SOURCE5 226 1.6427 angle_coeff @angle:ce-oh-ho harmonic 49.9 106.83 # CORR_SOURCE5 48 1.2629 angle_coeff @angle:cf-oh-ho harmonic 49.9 106.83 # CORR_SOURCE5 48 1.2629 angle_coeff @angle:c-oh-ho harmonic 49.9 106.55 # SOURCE3_SOURCE5 2765 1.0627 angle_coeff @angle:cl-oh-ho harmonic 40.5 102.40 # SOURCE2 1 angle_coeff @angle:cx-oh-ho harmonic 48.3 106.76 # 5/2017 3 0.8687 angle_coeff @angle:cy-oh-ho harmonic 47.6 107.80 # 5/2017 16 0.6264 angle_coeff @angle:f-oh-ho harmonic 48.5 96.80 # SOURCE2 1 angle_coeff @angle:ho-oh-ho harmonic 41.6 106.49 # SOURCE2_SOURCE5 23 1.3050 angle_coeff @angle:ho-oh-i harmonic 35.7 107.98 # SOURCE3 2 angle_coeff @angle:ho-oh-n1 harmonic 52.5 107.81 # HF/6-31G* 1 angle_coeff @angle:ho-oh-n2 harmonic 50.6 103.09 # SOURCE3_SOURCE5 185 1.2900 angle_coeff @angle:ho-oh-n3 harmonic 50.0 102.26 # SOURCE3_SOURCE5 28 0.5790 angle_coeff @angle:ho-oh-n4 harmonic 49.5 106.63 # SOURCE3 3 0.2770 angle_coeff @angle:ho-oh-n harmonic 50.5 101.29 # SOURCE3_SOURCE5 114 1.0315 angle_coeff @angle:ho-oh-na harmonic 50.2 104.37 # SOURCE3_SOURCE5 16 0.9188 angle_coeff @angle:ho-oh-nh harmonic 49.8 102.77 # SOURCE4_SOURCE5 57 0.7554 angle_coeff @angle:ho-oh-no harmonic 50.3 102.17 # SOURCE3 1 angle_coeff @angle:ho-oh-o harmonic 47.3 100.87 # SOURCE3 1 angle_coeff @angle:ho-oh-oh harmonic 49.3 98.72 # SOURCE3 2 angle_coeff @angle:ho-oh-os harmonic 49.5 99.68 # SOURCE4_SOURCE5 45 0.3142 angle_coeff @angle:ho-oh-p2 harmonic 55.9 109.45 # SOURCE3 8 3.3491 angle_coeff @angle:ho-oh-p3 harmonic 53.8 110.64 # SOURCE3 3 0.5191 angle_coeff @angle:ho-oh-p4 harmonic 55.3 110.19 # SOURCE3 4 0.2372 angle_coeff @angle:ho-oh-p5 harmonic 56.3 110.08 # SOURCE3_SOURCE5 1074 1.1258 angle_coeff @angle:ho-oh-py harmonic 56.1 110.49 # SOURCE3_SOURCE5 115 1.4927 angle_coeff @angle:ho-oh-s4 harmonic 42.7 106.85 # SOURCE4_SOURCE5 28 0.5669 angle_coeff @angle:ho-oh-s harmonic 40.9 100.15 # SOURCE3 2 angle_coeff @angle:ho-oh-s6 harmonic 44.5 107.26 # SOURCE3_SOURCE5 180 0.7965 angle_coeff @angle:ho-oh-sh harmonic 43.0 106.24 # SOURCE3 2 0.0661 angle_coeff @angle:ho-oh-ss harmonic 42.9 107.11 # SOURCE3_SOURCE5 12 1.0472 angle_coeff @angle:ho-oh-sy harmonic 44.2 106.42 # SOURCE4_SOURCE5 121 0.3216 angle_coeff @angle:br-os-br harmonic 65.1 110.63 # SOURCE3 1 angle_coeff @angle:c1-os-c1 harmonic 67.3 115.02 # SOURCE3 1 angle_coeff @angle:c1-os-c3 harmonic 64.8 113.39 # SOURCE3 1 angle_coeff @angle:c2-os-c2 harmonic 65.8 113.14 # SOURCE3 6 2.1932 angle_coeff @angle:c2-os-c3 harmonic 63.4 115.59 # SOURCE3_SOURCE5 149 2.3501 angle_coeff @angle:c2-os-ca harmonic 64.2 118.20 # SOURCE3_SOURCE5 13 0.6779 angle_coeff @angle:c2-os-n2 harmonic 65.0 118.13 # SOURCE3 1 angle_coeff @angle:c2-os-na harmonic 68.2 103.85 # SOURCE3 4 0.6297 angle_coeff @angle:c2-os-os harmonic 68.3 102.77 # SOURCE3 1 angle_coeff @angle:c2-os-p5 harmonic 76.8 126.37 # SOURCE4 7 1.7939 angle_coeff @angle:c2-os-ss harmonic 63.0 108.13 # SOURCE3 1 angle_coeff @angle:c3-os-c3 harmonic 62.7 112.48 # SOURCE4_SOURCE5 4012 1.7399 angle_coeff @angle:c3-os-ca harmonic 62.5 117.96 # SOURCE4_SOURCE5 7354 1.4497 angle_coeff @angle:c3-os-cc harmonic 62.8 117.37 # CORR_SOURCE5 411 1.1548 angle_coeff @angle:c3-os-cd harmonic 62.8 117.37 # CORR_SOURCE5 411 1.1548 angle_coeff @angle:c3-os-ce harmonic 63.0 116.09 # CORR_SOURCE5 59 1.9942 angle_coeff @angle:c3-os-cf harmonic 63.0 116.09 # CORR_SOURCE5 59 1.9942 angle_coeff @angle:c3-os-cl harmonic 56.3 110.50 # SOURCE2 1 angle_coeff @angle:c3-os-cy harmonic 63.5 110.36 # 5/2017 14 0.9990 angle_coeff @angle:c3-os-i harmonic 54.9 113.70 # SOURCE3 1 angle_coeff @angle:c3-os-n1 harmonic 66.5 113.50 # HF/6-31G* 1 angle_coeff @angle:c3-os-n2 harmonic 65.9 109.23 # SOURCE3_SOURCE5 93 0.8090 angle_coeff @angle:c3-os-n3 harmonic 64.8 109.83 # SOURCE4_SOURCE5 46 1.7350 angle_coeff @angle:c3-os-n4 harmonic 65.0 110.50 # SOURCE3 3 0.5426 angle_coeff @angle:c3-os-n harmonic 65.6 109.68 # SOURCE4_SOURCE5 42 0.9897 angle_coeff @angle:c3-os-na harmonic 64.4 110.98 # SOURCE3_SOURCE5 17 1.2781 angle_coeff @angle:c3-os-nc harmonic 64.8 112.73 # SOURCE3 2 1.0358 angle_coeff @angle:c3-os-nd harmonic 64.8 112.73 # SOURCE3 2 angle_coeff @angle:c3-os-nh harmonic 65.4 109.79 # SOURCE4_SOURCE5 22 0.2157 angle_coeff @angle:c3-os-no harmonic 64.1 113.89 # SOURCE4_SOURCE5 112 0.3140 angle_coeff @angle:c3-os-o harmonic 65.8 103.00 # SOURCE3 1 angle_coeff @angle:c3-os-oh harmonic 65.3 108.11 # SOURCE4_SOURCE5 34 0.5701 angle_coeff @angle:c3-os-os harmonic 65.3 107.37 # SOURCE3_SOURCE5 55 0.9835 angle_coeff @angle:c3-os-p2 harmonic 80.4 115.47 # SOURCE3 8 2.6374 angle_coeff @angle:c3-os-p3 harmonic 76.5 117.51 # SOURCE3_SOURCE5 11 0.9552 angle_coeff @angle:c3-os-p4 harmonic 77.7 117.48 # SOURCE3 4 0.3850 angle_coeff @angle:c3-os-p5 harmonic 77.7 119.54 # SOURCE3_SOURCE5 665 1.1338 angle_coeff @angle:c3-os-py harmonic 77.6 119.57 # SOURCE3_SOURCE5 59 1.1952 angle_coeff @angle:c3-os-s4 harmonic 61.1 113.21 # SOURCE3_SOURCE5 18 1.1865 angle_coeff @angle:c3-os-s6 harmonic 62.2 115.87 # SOURCE4_SOURCE5 144 1.2750 angle_coeff @angle:c3-os-s harmonic 59.3 109.55 # SOURCE3 1 angle_coeff @angle:c3-os-sh harmonic 61.8 112.82 # SOURCE3 1 angle_coeff @angle:c3-os-ss harmonic 60.6 114.01 # SOURCE3_SOURCE5 8 0.2853 angle_coeff @angle:ca-os-ca harmonic 63.5 119.89 # SOURCE4_SOURCE5 312 1.5712 angle_coeff @angle:ca-os-cc harmonic 65.5 113.08 # CORR_SOURCE5 343 1.5098 angle_coeff @angle:ca-os-cd harmonic 65.5 113.08 # CORR_SOURCE5 343 1.5098 angle_coeff @angle:ca-os-n3 harmonic 65.5 112.19 # SOURCE3 1 angle_coeff @angle:ca-os-na harmonic 66.5 108.24 # SOURCE3 1 angle_coeff @angle:ca-os-nc harmonic 67.3 109.32 # SOURCE3_SOURCE5 7 0.0434 angle_coeff @angle:ca-os-nd harmonic 67.3 109.32 # SOURCE3_SOURCE5 7 0.0434 angle_coeff @angle:ca-os-p5 harmonic 77.7 123.18 # SOURCE4_SOURCE5 136 1.2191 angle_coeff @angle:ca-os-s6 harmonic 62.7 117.18 # SOURCE4_SOURCE5 46 1.0420 angle_coeff @angle:c-os-c2 harmonic 64.4 118.22 # SOURCE4_SOURCE5 22 0.6933 angle_coeff @angle:c-os-c3 harmonic 63.3 115.98 # SOURCE3_SOURCE5 2731 1.0103 angle_coeff @angle:c-os-c harmonic 63.8 120.64 # SOURCE4 7 1.5114 angle_coeff @angle:c-os-ca harmonic 63.4 121.15 # SOURCE4_SOURCE5 731 1.7389 angle_coeff @angle:c-os-cc harmonic 64.0 119.62 # SOURCE3 5 6.0675 angle_coeff @angle:cc-os-cc harmonic 67.7 106.72 # CORR_SOURCE5 406 0.7345 angle_coeff @angle:cc-os-cd harmonic 64.2 118.68 # SOURCE4_SOURCE5 49 2.2289 angle_coeff @angle:c-os-cd harmonic 64.0 119.62 # SOURCE3 5 6.0675 angle_coeff @angle:cc-os-na harmonic 65.7 111.66 # SOURCE3 28 4.1343 angle_coeff @angle:cc-os-nc harmonic 67.8 108.37 # SOURCE3_SOURCE5 148 0.8594 angle_coeff @angle:cc-os-os harmonic 66.5 108.47 # SOURCE3 2 angle_coeff @angle:cc-os-ss harmonic 59.9 119.59 # SOURCE3 1 angle_coeff @angle:c-os-cy harmonic 64.5 112.64 # 5/2017 3 1.5599 angle_coeff @angle:cd-os-cd harmonic 67.7 106.72 # CORR_SOURCE5 406 0.7345 angle_coeff @angle:cd-os-na harmonic 65.7 111.66 # SOURCE3 28 4.1343 angle_coeff @angle:cd-os-nd harmonic 67.8 108.37 # SOURCE3_SOURCE5 148 0.8594 angle_coeff @angle:cd-os-os harmonic 66.5 108.47 # SOURCE3 2 angle_coeff @angle:cd-os-ss harmonic 59.9 119.59 # SOURCE3 1 angle_coeff @angle:cl-os-cl harmonic 52.3 110.76 # SOURCE3 2 angle_coeff @angle:c-os-n2 harmonic 66.7 112.12 # SOURCE4_SOURCE5 16 0.1285 angle_coeff @angle:c-os-n harmonic 66.5 112.24 # SOURCE4_SOURCE5 17 0.6206 angle_coeff @angle:c-os-oh harmonic 66.2 110.50 # SOURCE3 1 angle_coeff @angle:c-os-os harmonic 66.0 110.20 # SOURCE4_SOURCE5 22 1.3187 angle_coeff @angle:c-os-p5 harmonic 78.2 122.13 # SOURCE4_SOURCE5 11 0.5685 angle_coeff @angle:c-os-sy harmonic 61.7 113.49 # SOURCE3 1 angle_coeff @angle:cx-os-cx harmonic 84.3 61.78 # SOURCE4_SOURCE5 379 0.2104 angle_coeff @angle:cx-os-n harmonic 88.5 59.99 # SOURCE3 1 angle_coeff @angle:cx-os-os harmonic 65.9 107.41 # 5/2017 2 0.8185 angle_coeff @angle:cy-os-cy harmonic 69.0 91.86 # SOURCE2_SOURCE5 16 1.0042 angle_coeff @angle:f-os-f harmonic 63.9 103.30 # SOURCE2 1 angle_coeff @angle:f-os-os harmonic 64.0 109.50 # SOURCE2 1 angle_coeff @angle:i-os-i harmonic 58.1 115.67 # SOURCE3 1 angle_coeff @angle:n1-os-n1 harmonic 70.3 117.79 # HF/6-31G* 1 angle_coeff @angle:n2-os-n2 harmonic 69.0 106.83 # SOURCE3 1 angle_coeff @angle:n2-os-s6 harmonic 65.5 111.30 # SOURCE4_SOURCE5 14 0.5651 angle_coeff @angle:n3-os-n3 harmonic 67.7 104.88 # SOURCE3 1 angle_coeff @angle:n4-os-n4 harmonic 65.7 114.68 # SOURCE3 1 angle_coeff @angle:na-os-na harmonic 66.1 109.59 # SOURCE3 1 angle_coeff @angle:na-os-ss harmonic 64.8 104.34 # SOURCE3 1 angle_coeff @angle:nc-os-nc harmonic 67.2 112.75 # SOURCE2_SOURCE5 12 0.7540 angle_coeff @angle:nc-os-ss harmonic 63.3 110.97 # SOURCE3 1 angle_coeff @angle:nd-os-nd harmonic 67.2 112.75 # SOURCE2_SOURCE5 12 0.7540 angle_coeff @angle:nd-os-ss harmonic 63.3 110.97 # SOURCE3 1 angle_coeff @angle:nh-os-nh harmonic 67.8 108.29 # SOURCE3 1 angle_coeff @angle:n-os-n harmonic 68.2 108.31 # SOURCE3 1 angle_coeff @angle:no-os-no harmonic 66.5 111.86 # SOURCE3 1 angle_coeff @angle:n-os-s6 harmonic 64.7 113.63 # SOURCE4_SOURCE5 13 0.1799 angle_coeff @angle:o-os-o harmonic 62.8 114.68 # SOURCE3 1 angle_coeff @angle:p2-os-p2 harmonic 103.6 120.02 # SOURCE3 1 angle_coeff @angle:p2-os-p5 harmonic 107.8 107.86 # SOURCE3 1 angle_coeff @angle:p3-os-p3 harmonic 96.8 121.22 # SOURCE3 1 angle_coeff @angle:p3-os-py harmonic 105.5 105.58 # SOURCE3 1 angle_coeff @angle:p5-os-p5 harmonic 98.4 126.25 # SOURCE3 1 angle_coeff @angle:s4-os-s4 harmonic 62.3 111.63 # SOURCE3 1 angle_coeff @angle:s6-os-s6 harmonic 63.0 119.07 # SOURCE3 2 0.4318 angle_coeff @angle:sh-os-sh harmonic 61.1 118.95 # SOURCE3 1 angle_coeff @angle:s-os-s harmonic 57.0 118.08 # SOURCE3 1 angle_coeff @angle:ss-os-ss harmonic 60.8 115.64 # SOURCE3 1 angle_coeff @angle:br-p2-br harmonic 40.7 108.60 # SOURCE3 1 angle_coeff @angle:br-p2-c2 harmonic 39.4 102.32 # SOURCE3 2 0.0146 angle_coeff @angle:br-p2-n2 harmonic 40.4 103.33 # SOURCE3 1 angle_coeff @angle:br-p2-o harmonic 39.4 110.87 # SOURCE3 1 angle_coeff @angle:br-p2-p2 harmonic 50.2 115.46 # SOURCE3 4 7.8622 angle_coeff @angle:br-p2-s harmonic 40.6 110.52 # SOURCE3 1 angle_coeff @angle:c1-p2-c1 harmonic 39.2 99.04 # SOURCE3 1 angle_coeff @angle:c1-p2-c2 harmonic 39.8 101.29 # SOURCE3 1 angle_coeff @angle:c1-p2-n2 harmonic 41.4 101.79 # SOURCE3 1 angle_coeff @angle:c1-p2-o harmonic 41.3 107.62 # SOURCE3 1 angle_coeff @angle:c1-p2-p2 harmonic 53.3 99.54 # SOURCE3 1 angle_coeff @angle:c1-p2-s harmonic 41.0 105.90 # SOURCE3 1 angle_coeff @angle:c2-p2-c2 harmonic 40.5 104.50 # SOURCE3 1 angle_coeff @angle:c2-p2-c3 harmonic 38.6 101.90 # SOURCE3 4 0.1132 angle_coeff @angle:c2-p2-ca harmonic 38.8 101.95 # SOURCE3 1 angle_coeff @angle:c2-p2-cl harmonic 35.6 102.72 # SOURCE3 2 angle_coeff @angle:c2-p2-f harmonic 41.6 103.47 # SOURCE3 2 0.0136 angle_coeff @angle:c2-p2-hp harmonic 30.1 97.19 # SOURCE3 3 0.0216 angle_coeff @angle:c2-p2-i harmonic 33.9 101.94 # SOURCE3 2 0.0368 angle_coeff @angle:c2-p2-n2 harmonic 43.2 99.88 # SOURCE3 1 angle_coeff @angle:c2-p2-n3 harmonic 42.0 101.80 # SOURCE3 1 angle_coeff @angle:c2-p2-n4 harmonic 39.1 98.26 # SOURCE3 6 0.1522 angle_coeff @angle:c2-p2-n harmonic 40.9 103.28 # SOURCE3 4 3.3113 angle_coeff @angle:c2-p2-na harmonic 40.5 103.99 # SOURCE3 8 1.6834 angle_coeff @angle:c2-p2-nh harmonic 41.2 105.17 # SOURCE3 8 0.8263 angle_coeff @angle:c2-p2-no harmonic 41.9 97.97 # SOURCE3 3 0.4175 angle_coeff @angle:c2-p2-o harmonic 41.5 115.16 # SOURCE3 1 angle_coeff @angle:c2-p2-oh harmonic 42.5 102.89 # SOURCE3 3 0.8191 angle_coeff @angle:c2-p2-os harmonic 43.4 102.12 # SOURCE3 4 0.8783 angle_coeff @angle:c2-p2-p2 harmonic 54.7 99.56 # SOURCE3 1 angle_coeff @angle:c2-p2-p3 harmonic 48.1 99.27 # SOURCE3 4 1.1590 angle_coeff @angle:c2-p2-p4 harmonic 48.2 96.94 # SOURCE3 1 angle_coeff @angle:c2-p2-p5 harmonic 48.0 97.61 # SOURCE3 1 angle_coeff @angle:c2-p2-s4 harmonic 38.3 95.15 # SOURCE3 1 angle_coeff @angle:c2-p2-s6 harmonic 38.4 95.51 # SOURCE3 1 angle_coeff @angle:c2-p2-s harmonic 42.2 105.53 # SOURCE3 1 angle_coeff @angle:c2-p2-sh harmonic 40.2 101.49 # SOURCE3 3 0.0057 angle_coeff @angle:c2-p2-ss harmonic 40.2 101.81 # SOURCE3 4 0.5883 angle_coeff @angle:c3-p2-c3 harmonic 37.4 99.30 # SOURCE3 1 angle_coeff @angle:c3-p2-n2 harmonic 40.3 100.82 # SOURCE3 1 angle_coeff @angle:c3-p2-o harmonic 40.1 106.72 # SOURCE3 1 angle_coeff @angle:c3-p2-os harmonic 40.7 101.34 # SOURCE3 1 angle_coeff @angle:c3-p2-p2 harmonic 51.8 100.48 # SOURCE3 1 angle_coeff @angle:c3-p2-s harmonic 40.0 105.68 # SOURCE3 1 angle_coeff @angle:ca-p2-ca harmonic 37.6 99.70 # SOURCE3 1 angle_coeff @angle:ca-p2-n2 harmonic 40.5 100.82 # SOURCE3 1 angle_coeff @angle:ca-p2-n harmonic 41.7 89.97 # SOURCE3 1 angle_coeff @angle:ca-p2-na harmonic 41.7 89.21 # SOURCE3 1 angle_coeff @angle:ca-p2-o harmonic 40.3 106.88 # SOURCE3 1 angle_coeff @angle:ca-p2-s harmonic 39.8 107.93 # SOURCE3 1 angle_coeff @angle:c-p2-c2 harmonic 38.9 97.30 # SOURCE3 1 angle_coeff @angle:c-p2-c harmonic 38.3 90.10 # SOURCE3 1 angle_coeff @angle:ce-p2-o harmonic 40.6 107.44 # SOURCE3 1 angle_coeff @angle:ce-p2-s harmonic 40.5 105.54 # SOURCE3 1 angle_coeff @angle:cf-p2-o harmonic 40.6 107.44 # SOURCE3 1 angle_coeff @angle:cf-p2-s harmonic 40.5 105.54 # SOURCE3 1 angle_coeff @angle:cl-p2-cl harmonic 32.0 108.70 # SOURCE3 1 angle_coeff @angle:cl-p2-n2 harmonic 36.7 103.38 # SOURCE3 1 angle_coeff @angle:cl-p2-o harmonic 36.0 110.57 # SOURCE3 1 angle_coeff @angle:cl-p2-p2 harmonic 47.8 103.11 # SOURCE3 1 angle_coeff @angle:cl-p2-s harmonic 36.6 110.11 # SOURCE3 1 angle_coeff @angle:f-p2-f harmonic 42.2 107.10 # SOURCE3 1 angle_coeff @angle:f-p2-n2 harmonic 43.6 103.57 # SOURCE3 1 angle_coeff @angle:f-p2-o harmonic 43.8 110.61 # SOURCE3 1 angle_coeff @angle:f-p2-p2 harmonic 54.5 103.48 # SOURCE3 1 angle_coeff @angle:f-p2-s harmonic 41.1 114.71 # SOURCE3 2 5.2794 angle_coeff @angle:hp-p2-hp harmonic 22.8 98.76 # SOURCE3 1 angle_coeff @angle:hp-p2-n1 harmonic 31.1 95.18 # SOURCE3 2 1.5708 angle_coeff @angle:hp-p2-n2 harmonic 32.1 95.54 # SOURCE3 19 4.7352 angle_coeff @angle:hp-p2-ne harmonic 31.9 100.10 # SOURCE3 14 6.1290 angle_coeff @angle:hp-p2-nf harmonic 31.9 100.10 # SOURCE3 14 angle_coeff @angle:hp-p2-o harmonic 32.0 105.58 # SOURCE3 1 angle_coeff @angle:hp-p2-p2 harmonic 38.2 101.88 # SOURCE3 27 12.9535 angle_coeff @angle:hp-p2-p4 harmonic 32.7 94.51 # SOURCE3 1 angle_coeff @angle:hp-p2-p5 harmonic 33.7 89.07 # SOURCE3 1 angle_coeff @angle:hp-p2-pe harmonic 37.6 97.25 # SOURCE3 16 8.8916 angle_coeff @angle:hp-p2-pf harmonic 37.6 97.25 # SOURCE3 16 angle_coeff @angle:hp-p2-s4 harmonic 26.3 89.99 # SOURCE3 1 angle_coeff @angle:hp-p2-s harmonic 30.3 102.52 # SOURCE3 1 angle_coeff @angle:hp-p2-s6 harmonic 26.7 88.13 # SOURCE3 1 angle_coeff @angle:i-p2-i harmonic 35.8 104.16 # SOURCE3 1 angle_coeff @angle:i-p2-n2 harmonic 34.6 101.77 # SOURCE3 1 angle_coeff @angle:i-p2-o harmonic 33.3 109.51 # SOURCE3 1 angle_coeff @angle:i-p2-p2 harmonic 46.2 102.63 # SOURCE3 1 angle_coeff @angle:i-p2-s harmonic 35.2 110.60 # SOURCE3 1 angle_coeff @angle:n1-p2-n1 harmonic 46.5 86.22 # HF/6-31G* 1 angle_coeff @angle:n2-p2-n2 harmonic 45.6 98.00 # SOURCE3 1 angle_coeff @angle:n2-p2-n3 harmonic 44.1 100.42 # SOURCE3 1 angle_coeff @angle:n2-p2-n4 harmonic 41.5 93.42 # SOURCE3 1 angle_coeff @angle:n2-p2-na harmonic 42.6 102.03 # SOURCE3 1 angle_coeff @angle:n2-p2-nh harmonic 43.7 101.87 # SOURCE3 2 0.8491 angle_coeff @angle:n2-p2-no harmonic 43.6 98.12 # SOURCE3 1 angle_coeff @angle:n2-p2-o harmonic 43.5 115.34 # SOURCE3 1 angle_coeff @angle:n2-p2-oh harmonic 43.0 109.72 # SOURCE3 1 angle_coeff @angle:n2-p2-os harmonic 45.4 102.29 # SOURCE3 1 angle_coeff @angle:n2-p2-p3 harmonic 49.5 99.51 # SOURCE3 1 angle_coeff @angle:n2-p2-p4 harmonic 48.5 101.73 # SOURCE3 1 angle_coeff @angle:n2-p2-p5 harmonic 50.5 93.68 # SOURCE3 1 angle_coeff @angle:n2-p2-s4 harmonic 38.9 97.83 # SOURCE3 1 angle_coeff @angle:n2-p2-s6 harmonic 39.0 98.14 # SOURCE3 1 angle_coeff @angle:n2-p2-s harmonic 42.5 112.94 # SOURCE3 1 angle_coeff @angle:n2-p2-sh harmonic 41.8 100.82 # SOURCE3 1 angle_coeff @angle:n2-p2-ss harmonic 41.6 101.76 # SOURCE3 1 angle_coeff @angle:n3-p2-n3 harmonic 42.1 106.30 # SOURCE3 1 angle_coeff @angle:n3-p2-o harmonic 44.2 106.83 # SOURCE3 1 angle_coeff @angle:n3-p2-p2 harmonic 55.8 100.58 # SOURCE3 1 angle_coeff @angle:n3-p2-s harmonic 43.2 105.75 # SOURCE3 1 angle_coeff @angle:n4-p2-n4 harmonic 39.6 88.80 # SOURCE3 1 angle_coeff @angle:n4-p2-o harmonic 40.7 101.36 # SOURCE3 1 angle_coeff @angle:n4-p2-p2 harmonic 52.7 96.53 # SOURCE3 1 angle_coeff @angle:n4-p2-s harmonic 40.1 104.98 # SOURCE3 1 angle_coeff @angle:na-p2-na harmonic 40.2 106.10 # SOURCE3 1 angle_coeff @angle:na-p2-o harmonic 42.7 107.46 # SOURCE3 1 angle_coeff @angle:na-p2-s harmonic 41.8 108.15 # SOURCE3 1 angle_coeff @angle:ne-p2-o harmonic 45.7 107.71 # SOURCE3 1 angle_coeff @angle:ne-p2-s harmonic 44.3 105.50 # SOURCE3 1 angle_coeff @angle:nf-p2-o harmonic 45.7 107.71 # SOURCE3 1 angle_coeff @angle:nf-p2-s harmonic 44.3 105.50 # SOURCE3 1 angle_coeff @angle:nh-p2-nh harmonic 42.3 104.00 # SOURCE3 1 angle_coeff @angle:nh-p2-o harmonic 43.8 108.11 # SOURCE3 2 0.6773 angle_coeff @angle:nh-p2-p2 harmonic 53.8 107.73 # SOURCE3 3 3.1678 angle_coeff @angle:nh-p2-s harmonic 42.3 109.62 # SOURCE3 2 1.7725 angle_coeff @angle:n-p2-n2 harmonic 43.5 98.85 # SOURCE3 1 angle_coeff @angle:n-p2-o harmonic 43.5 105.08 # SOURCE3 1 angle_coeff @angle:no-p2-no harmonic 42.1 98.20 # SOURCE3 1 angle_coeff @angle:no-p2-o harmonic 43.4 104.87 # SOURCE3 1 angle_coeff @angle:no-p2-p2 harmonic 52.8 108.57 # SOURCE3 3 8.2121 angle_coeff @angle:no-p2-s harmonic 41.8 109.06 # SOURCE3 2 5.4074 angle_coeff @angle:n-p2-p2 harmonic 54.5 102.12 # SOURCE3 1 angle_coeff @angle:n-p2-s harmonic 41.2 112.34 # SOURCE3 1 angle_coeff @angle:oh-p2-oh harmonic 45.0 100.10 # SOURCE3 1 angle_coeff @angle:oh-p2-p2 harmonic 54.7 107.82 # SOURCE3 2 2.6708 angle_coeff @angle:oh-p2-s harmonic 43.0 109.75 # SOURCE3 1 angle_coeff @angle:o-p2-o harmonic 44.4 119.96 # SOURCE3 1 angle_coeff @angle:o-p2-oh harmonic 44.3 110.46 # SOURCE3 1 angle_coeff @angle:o-p2-os harmonic 45.6 108.81 # SOURCE3 1 angle_coeff @angle:o-p2-p2 harmonic 54.6 114.23 # SOURCE3 1 angle_coeff @angle:o-p2-p3 harmonic 48.5 106.69 # SOURCE3 1 angle_coeff @angle:o-p2-p4 harmonic 48.4 104.37 # SOURCE3 1 angle_coeff @angle:o-p2-p5 harmonic 48.4 104.49 # SOURCE3 1 angle_coeff @angle:o-p2-pe harmonic 46.7 145.96 # SOURCE3 1 angle_coeff @angle:o-p2-pf harmonic 46.7 145.96 # SOURCE3 1 angle_coeff @angle:o-p2-s4 harmonic 37.7 106.59 # SOURCE3 1 angle_coeff @angle:o-p2-s6 harmonic 38.1 105.04 # SOURCE3 1 angle_coeff @angle:o-p2-s harmonic 42.8 117.42 # SOURCE3 1 angle_coeff @angle:o-p2-sh harmonic 40.8 109.60 # SOURCE3 1 angle_coeff @angle:os-p2-os harmonic 47.0 98.30 # SOURCE3 1 angle_coeff @angle:os-p2-p2 harmonic 57.1 101.46 # SOURCE3 1 angle_coeff @angle:o-p2-ss harmonic 40.9 109.60 # SOURCE3 1 angle_coeff @angle:os-p2-s harmonic 43.9 108.47 # SOURCE3 3 1.7065 angle_coeff @angle:p2-p2-n2 harmonic 57.6 97.40 # SOURCE3 1 angle_coeff @angle:p2-p2-p3 harmonic 64.1 101.73 # SOURCE3 1 angle_coeff @angle:p2-p2-p4 harmonic 63.4 101.98 # SOURCE3 1 angle_coeff @angle:p2-p2-p5 harmonic 64.2 99.33 # SOURCE3 1 angle_coeff @angle:p2-p2-s4 harmonic 51.5 95.73 # SOURCE3 1 angle_coeff @angle:p2-p2-s6 harmonic 51.6 95.95 # SOURCE3 1 angle_coeff @angle:p2-p2-s harmonic 54.5 111.28 # SOURCE3 1 angle_coeff @angle:p2-p2-sh harmonic 50.8 113.94 # SOURCE3 3 8.5009 angle_coeff @angle:p3-p2-p3 harmonic 59.9 101.00 # SOURCE3 1 angle_coeff @angle:p3-p2-s harmonic 48.1 113.28 # SOURCE3 2 6.7035 angle_coeff @angle:p4-p2-s harmonic 49.8 103.89 # SOURCE3 1 angle_coeff @angle:p5-p2-p5 harmonic 62.8 89.40 # SOURCE3 1 angle_coeff @angle:p5-p2-s harmonic 50.4 101.21 # SOURCE3 1 angle_coeff @angle:pe-p2-s harmonic 54.5 106.35 # SOURCE3 1 angle_coeff @angle:pf-p2-s harmonic 54.5 106.35 # SOURCE3 1 angle_coeff @angle:s4-p2-s4 harmonic 40.0 85.30 # SOURCE3 1 angle_coeff @angle:s6-p2-s6 harmonic 37.4 98.20 # SOURCE3 1 angle_coeff @angle:sh-p2-sh harmonic 41.3 98.50 # SOURCE3 1 angle_coeff @angle:s-p2-s harmonic 44.2 106.60 # SOURCE3 1 angle_coeff @angle:s-p2-s4 harmonic 38.9 105.29 # SOURCE3 1 angle_coeff @angle:s-p2-s6 harmonic 38.7 106.93 # SOURCE3 1 angle_coeff @angle:s-p2-sh harmonic 40.8 110.73 # SOURCE3 2 0.0232 angle_coeff @angle:s-p2-ss harmonic 40.3 114.14 # SOURCE3 4 5.9223 angle_coeff @angle:ss-p2-ss harmonic 41.6 97.90 # SOURCE3 1 angle_coeff @angle:br-p3-br harmonic 41.3 103.54 # SOURCE3 1 angle_coeff @angle:br-p3-hp harmonic 26.9 96.36 # SOURCE3 4 0.6701 angle_coeff @angle:c1-p3-c1 harmonic 38.5 100.50 # SOURCE3 1 angle_coeff @angle:c1-p3-f harmonic 40.7 96.90 # SOURCE2 1 angle_coeff @angle:c1-p3-hp harmonic 28.1 97.67 # SOURCE3 2 angle_coeff @angle:c2-p3-c2 harmonic 37.3 101.77 # SOURCE3 3 angle_coeff @angle:c2-p3-hp harmonic 27.6 97.85 # SOURCE3 4 angle_coeff @angle:c3-p3-c3 harmonic 37.3 99.35 # SOURCE3_SOURCE5 108 0.9814 angle_coeff @angle:c3-p3-ca harmonic 37.1 101.94 # SOURCE3 2 angle_coeff @angle:c3-p3-cl harmonic 35.6 99.89 # SOURCE3 1 angle_coeff @angle:c3-p3-f harmonic 39.5 97.80 # SOURCE2 1 angle_coeff @angle:c3-p3-hp harmonic 27.3 97.48 # SOURCE3_SOURCE5 20 0.3444 angle_coeff @angle:c3-p3-n2 harmonic 39.7 96.55 # SOURCE3 2 angle_coeff @angle:c3-p3-n3 harmonic 39.1 101.41 # SOURCE3_SOURCE5 22 1.5604 angle_coeff @angle:c3-p3-n4 harmonic 38.4 96.94 # SOURCE3 6 0.4815 angle_coeff @angle:c3-p3-n harmonic 38.6 101.77 # SOURCE3 12 2.4449 angle_coeff @angle:c3-p3-na harmonic 39.0 100.17 # SOURCE3 4 0.0554 angle_coeff @angle:c3-p3-nh harmonic 38.5 104.50 # SOURCE3 2 angle_coeff @angle:c3-p3-no harmonic 38.8 96.98 # SOURCE3 2 angle_coeff @angle:c3-p3-o harmonic 39.1 111.67 # SOURCE3 28 5.3387 angle_coeff @angle:c3-p3-oh harmonic 40.4 98.21 # SOURCE3 2 angle_coeff @angle:c3-p3-os harmonic 40.2 99.53 # SOURCE3 3 1.7678 angle_coeff @angle:c3-p3-p3 harmonic 45.8 99.88 # SOURCE3_SOURCE5 26 1.6230 angle_coeff @angle:c3-p3-p5 harmonic 45.5 100.90 # SOURCE3 10 2.7070 angle_coeff @angle:c3-p3-s4 harmonic 37.8 98.88 # SOURCE3 8 6.2235 angle_coeff @angle:c3-p3-s6 harmonic 37.5 101.18 # SOURCE3 12 6.4536 angle_coeff @angle:c3-p3-sh harmonic 37.3 98.71 # SOURCE3 2 angle_coeff @angle:c3-p3-ss harmonic 37.4 99.37 # SOURCE3 2 angle_coeff @angle:ca-p3-ca harmonic 37.9 99.86 # SOURCE3 1 angle_coeff @angle:ca-p3-hp harmonic 27.7 97.50 # SOURCE3 2 angle_coeff @angle:c-p3-c3 harmonic 37.5 97.06 # SOURCE3 3 1.1490 angle_coeff @angle:c-p3-c harmonic 36.5 100.90 # SOURCE3 1 angle_coeff @angle:c-p3-hp harmonic 27.1 96.55 # SOURCE3 6 0.5223 angle_coeff @angle:cl-p3-cl harmonic 33.9 102.82 # SOURCE3 1 angle_coeff @angle:cl-p3-f harmonic 37.0 99.20 # SOURCE2 1 angle_coeff @angle:cl-p3-hp harmonic 25.7 96.30 # SOURCE3 3 0.6203 angle_coeff @angle:c-p3-os harmonic 44.1 81.32 # SOURCE3 1 angle_coeff @angle:cx-p3-hp harmonic 27.5 95.20 # SOURCE2 1 angle_coeff @angle:f-p3-f harmonic 43.1 97.40 # SOURCE2 8 1.6636 angle_coeff @angle:f-p3-hp harmonic 30.5 96.41 # SOURCE3 2 angle_coeff @angle:f-p3-n3 harmonic 41.9 100.60 # SOURCE2 1 angle_coeff @angle:f-p3-os harmonic 43.2 99.23 # SOURCE2_SOURCE5 5 0.5316 angle_coeff @angle:f-p3-p3 harmonic 47.1 97.20 # SOURCE2 1 angle_coeff @angle:hp-p3-hp harmonic 22.0 95.22 # SOURCE3_SOURCE5 51 2.1059 angle_coeff @angle:hp-p3-i harmonic 23.4 96.19 # SOURCE3 4 0.6454 angle_coeff @angle:hp-p3-n1 harmonic 31.2 92.98 # HF/6-31G* 1 angle_coeff @angle:hp-p3-n2 harmonic 29.1 98.28 # SOURCE3 10 1.8860 angle_coeff @angle:hp-p3-n3 harmonic 30.1 94.46 # SOURCE3 2 angle_coeff @angle:hp-p3-n4 harmonic 28.3 93.21 # SOURCE3 2 angle_coeff @angle:hp-p3-n harmonic 29.5 95.15 # SOURCE3 2 angle_coeff @angle:hp-p3-na harmonic 29.2 97.27 # SOURCE3 12 0.9318 angle_coeff @angle:hp-p3-nh harmonic 30.1 94.10 # SOURCE3 2 angle_coeff @angle:hp-p3-no harmonic 28.8 93.06 # SOURCE3 2 angle_coeff @angle:hp-p3-o harmonic 32.0 101.02 # SOURCE3 2 angle_coeff @angle:hp-p3-oh harmonic 30.7 95.95 # SOURCE3 2 angle_coeff @angle:hp-p3-os harmonic 30.5 97.35 # SOURCE3 6 2.8326 angle_coeff @angle:hp-p3-p2 harmonic 32.4 99.11 # SOURCE3 16 4.3022 angle_coeff @angle:hp-p3-p3 harmonic 32.1 95.52 # SOURCE3 4 0.0844 angle_coeff @angle:hp-p3-p4 harmonic 32.0 95.95 # SOURCE3 6 0.0489 angle_coeff @angle:hp-p3-p5 harmonic 32.1 95.54 # SOURCE3 2 angle_coeff @angle:hp-p3-s4 harmonic 26.9 95.49 # SOURCE3 2 angle_coeff @angle:hp-p3-s6 harmonic 27.4 92.95 # SOURCE3 2 angle_coeff @angle:hp-p3-sh harmonic 26.5 94.21 # SOURCE3 2 angle_coeff @angle:hp-p3-ss harmonic 26.6 94.61 # SOURCE3 2 angle_coeff @angle:i-p3-i harmonic 36.6 105.25 # SOURCE3 1 angle_coeff @angle:n1-p3-n1 harmonic 45.9 90.44 # HF/6-31G* 1 angle_coeff @angle:n2-p3-n2 harmonic 40.4 103.46 # SOURCE3 1 angle_coeff @angle:n3-p3-n3 harmonic 39.3 113.80 # SOURCE3 1 angle_coeff @angle:n3-p3-o harmonic 43.0 107.10 # SOURCE3 4 angle_coeff @angle:n3-p3-oh harmonic 43.1 98.36 # SOURCE3 1 angle_coeff @angle:n4-p3-n4 harmonic 38.5 100.53 # SOURCE3 1 angle_coeff @angle:na-p3-na harmonic 39.9 106.22 # SOURCE3 1 angle_coeff @angle:nh-p3-nh harmonic 40.1 109.11 # SOURCE3 1 angle_coeff @angle:n-p3-n harmonic 40.0 104.58 # SOURCE3 1 angle_coeff @angle:n-p3-o harmonic 42.8 104.99 # SOURCE3 4 angle_coeff @angle:no-p3-no harmonic 39.6 98.33 # SOURCE3 1 angle_coeff @angle:oh-p3-oh harmonic 42.8 104.48 # SOURCE3 1 angle_coeff @angle:o-p3-o harmonic 43.8 122.18 # SOURCE3 2 7.8556 angle_coeff @angle:o-p3-p3 harmonic 45.1 116.74 # SOURCE3 14 0.7525 angle_coeff @angle:o-p3-p5 harmonic 47.0 107.62 # SOURCE3 4 angle_coeff @angle:o-p3-s4 harmonic 38.6 110.70 # SOURCE3 4 0.7259 angle_coeff @angle:o-p3-s6 harmonic 39.5 106.66 # SOURCE3 6 3.4017 angle_coeff @angle:os-p3-os harmonic 43.8 99.76 # SOURCE3_SOURCE5 8 1.2613 angle_coeff @angle:p2-p3-p2 harmonic 59.1 103.58 # SOURCE3 1 angle_coeff @angle:p3-p3-p3 harmonic 57.0 105.31 # SOURCE3 4 3.5864 angle_coeff @angle:p4-p3-p4 harmonic 58.7 99.09 # SOURCE3 1 angle_coeff @angle:p5-p3-p5 harmonic 58.8 99.10 # SOURCE3 1 angle_coeff @angle:s4-p3-s4 harmonic 39.1 98.26 # SOURCE3 1 angle_coeff @angle:s6-p3-s6 harmonic 39.4 97.78 # SOURCE3 1 angle_coeff @angle:sh-p3-sh harmonic 36.6 107.58 # SOURCE3 1 angle_coeff @angle:s-p3-s harmonic 34.1 131.32 # SOURCE3 1 angle_coeff @angle:ss-p3-ss harmonic 36.5 109.24 # SOURCE3 1 angle_coeff @angle:br-p4-br harmonic 41.1 110.41 # SOURCE3 1 angle_coeff @angle:br-p4-o harmonic 37.8 124.80 # SOURCE3 1 angle_coeff @angle:c2-p4-c2 harmonic 37.1 104.21 # SOURCE3 1 angle_coeff @angle:c2-p4-hp harmonic 27.7 99.50 # SOURCE3 2 angle_coeff @angle:c2-p4-o harmonic 39.4 113.59 # SOURCE3 1 angle_coeff @angle:c3-p4-c3 harmonic 37.1 102.55 # SOURCE3 4 0.0192 angle_coeff @angle:c3-p4-n2 harmonic 39.0 103.17 # SOURCE3 1 angle_coeff @angle:c3-p4-n3 harmonic 39.4 102.37 # SOURCE3 1 angle_coeff @angle:c3-p4-n4 harmonic 37.5 99.57 # SOURCE3 1 angle_coeff @angle:c3-p4-n harmonic 38.9 103.26 # SOURCE3 1 angle_coeff @angle:c3-p4-na harmonic 37.8 117.67 # SOURCE3 5 19.0404 angle_coeff @angle:c3-p4-nh harmonic 39.3 102.79 # SOURCE3 1 angle_coeff @angle:c3-p4-no harmonic 38.2 99.80 # SOURCE3 3 0.2151 angle_coeff @angle:c3-p4-o harmonic 38.8 115.67 # SOURCE3_SOURCE5 41 1.9882 angle_coeff @angle:c3-p4-oh harmonic 40.9 98.56 # SOURCE3 2 0.4558 angle_coeff @angle:c3-p4-os harmonic 41.1 98.01 # SOURCE3 2 0.0931 angle_coeff @angle:c3-p4-p2 harmonic 44.4 109.27 # SOURCE3 1 angle_coeff @angle:c3-p4-p3 harmonic 45.0 103.53 # SOURCE3 1 angle_coeff @angle:c3-p4-p4 harmonic 48.1 102.12 # SOURCE3 1 angle_coeff @angle:c3-p4-p5 harmonic 44.6 104.15 # SOURCE3 1 angle_coeff @angle:c3-p4-sh harmonic 37.4 100.17 # SOURCE3 2 0.0815 angle_coeff @angle:c3-p4-ss harmonic 37.3 101.19 # SOURCE3 1 angle_coeff @angle:ca-p4-ca harmonic 36.8 107.77 # SOURCE3 1 angle_coeff @angle:ca-p4-o harmonic 40.0 111.64 # SOURCE3 1 angle_coeff @angle:cl-p4-cl harmonic 33.8 103.51 # SOURCE3 1 angle_coeff @angle:cl-p4-o harmonic 36.0 116.53 # SOURCE3 2 angle_coeff @angle:hp-p4-hp harmonic 22.6 99.21 # SOURCE3 4 6.4572 angle_coeff @angle:hp-p4-n1 harmonic 30.2 99.91 # HF/6-31G* 1 angle_coeff @angle:hp-p4-o harmonic 31.4 109.35 # SOURCE3 6 10.8284 angle_coeff @angle:hp-p4-p3 harmonic 31.4 98.96 # SOURCE3 4 angle_coeff @angle:hp-p4-s harmonic 24.3 110.24 # SOURCE3 4 4.1081 angle_coeff @angle:i-p4-i harmonic 38.5 113.22 # SOURCE3 2 6.7916 angle_coeff @angle:i-p4-o harmonic 37.7 110.22 # SOURCE3 4 9.7726 angle_coeff @angle:n1-p4-n1 harmonic 43.0 100.61 # HF/6-31G* 1 angle_coeff @angle:n1-p4-o harmonic 42.5 114.59 # HF/6-31G* 1 angle_coeff @angle:n2-p4-n2 harmonic 41.5 102.54 # SOURCE3 1 angle_coeff @angle:n2-p4-o harmonic 40.8 120.28 # SOURCE3 1 angle_coeff @angle:n3-p4-o harmonic 42.5 113.27 # SOURCE3 1 angle_coeff @angle:n4-p4-o harmonic 39.6 107.61 # SOURCE3 1 angle_coeff @angle:na-p4-o harmonic 45.1 110.60 # SOURCE3 5 1.3133 angle_coeff @angle:nh-p4-nh harmonic 43.5 95.30 # SOURCE3 1 angle_coeff @angle:nh-p4-o harmonic 41.9 115.86 # SOURCE3 3 3.2712 angle_coeff @angle:n-p4-o harmonic 41.0 117.99 # SOURCE3 1 angle_coeff @angle:no-p4-o harmonic 39.4 114.69 # SOURCE3 3 0.1070 angle_coeff @angle:oh-p4-oh harmonic 45.7 95.71 # SOURCE3 1 angle_coeff @angle:o-p4-o harmonic 45.0 117.22 # SOURCE3 6 2.7792 angle_coeff @angle:o-p4-oh harmonic 42.9 117.39 # SOURCE3 4 1.0083 angle_coeff @angle:o-p4-os harmonic 43.1 116.67 # SOURCE3 4 0.6923 angle_coeff @angle:o-p4-p2 harmonic 44.9 121.35 # SOURCE3 1 angle_coeff @angle:o-p4-p3 harmonic 45.6 114.00 # SOURCE3 3 0.6663 angle_coeff @angle:o-p4-p4 harmonic 48.8 116.43 # SOURCE3 1 angle_coeff @angle:o-p4-p5 harmonic 46.0 109.76 # SOURCE3 1 angle_coeff @angle:o-p4-s4 harmonic 35.8 112.19 # SOURCE3 1 angle_coeff @angle:o-p4-s6 harmonic 35.2 113.89 # SOURCE3 1 angle_coeff @angle:o-p4-s harmonic 37.3 112.78 # SOURCE3 2 angle_coeff @angle:o-p4-sh harmonic 37.0 118.09 # SOURCE3 1 angle_coeff @angle:os-p4-os harmonic 44.7 100.34 # SOURCE3 1 angle_coeff @angle:o-p4-ss harmonic 37.5 116.14 # SOURCE3 4 1.0636 angle_coeff @angle:p2-p4-p2 harmonic 56.5 110.71 # SOURCE3 1 angle_coeff @angle:p3-p4-p3 harmonic 54.5 114.98 # SOURCE3 1 angle_coeff @angle:p4-p4-p4 harmonic 61.4 107.38 # SOURCE3 1 angle_coeff @angle:p5-p4-p5 harmonic 55.8 107.78 # SOURCE3 1 angle_coeff @angle:s4-p4-s4 harmonic 36.6 96.24 # SOURCE3 1 angle_coeff @angle:s6-p4-s6 harmonic 35.2 102.36 # SOURCE3 1 angle_coeff @angle:sh-p4-sh harmonic 38.5 98.81 # SOURCE3 1 angle_coeff @angle:s-p4-s harmonic 36.5 106.30 # SOURCE3 2 25.0119 angle_coeff @angle:ss-p4-ss harmonic 37.6 104.41 # SOURCE3 1 angle_coeff @angle:br-p5-br harmonic 42.0 103.38 # SOURCE3 1 angle_coeff @angle:br-p5-o harmonic 39.0 114.65 # SOURCE3 3 1.0910 angle_coeff @angle:br-p5-oh harmonic 40.9 102.92 # SOURCE3 4 0.5468 angle_coeff @angle:c1-p5-c1 harmonic 38.8 102.89 # SOURCE3 1 angle_coeff @angle:c1-p5-o harmonic 40.3 115.77 # SOURCE3 2 angle_coeff @angle:c1-p5-oh harmonic 41.5 102.79 # SOURCE3 2 angle_coeff @angle:c2-p5-c2 harmonic 35.9 106.56 # SOURCE3 1 angle_coeff @angle:c2-p5-o harmonic 39.6 109.52 # SOURCE4_SOURCE5 15 2.0293 angle_coeff @angle:c2-p5-oh harmonic 40.2 101.69 # SOURCE3 1 angle_coeff @angle:c2-p5-os harmonic 41.1 97.12 # SOURCE3_SOURCE5 6 0.9178 angle_coeff @angle:c3-p5-c3 harmonic 36.5 106.00 # SOURCE3_SOURCE5 107 1.6965 angle_coeff @angle:c3-p5-hp harmonic 26.7 103.26 # SOURCE4_SOURCE5 20 1.3795 angle_coeff @angle:c3-p5-n3 harmonic 39.3 104.40 # SOURCE3_SOURCE5 10 1.8148 angle_coeff @angle:c3-p5-o harmonic 39.4 112.50 # SOURCE3 23 4.4203 angle_coeff @angle:c3-p5-oh harmonic 40.3 102.69 # SOURCE3_SOURCE5 389 1.5370 angle_coeff @angle:c3-p5-os harmonic 40.7 100.77 # SOURCE4 51 2.0928 angle_coeff @angle:c3-p5-p4 harmonic 44.2 106.27 # SOURCE3 1 angle_coeff @angle:c3-p5-s harmonic 37.0 114.40 # SOURCE3_SOURCE5 36 1.0844 angle_coeff @angle:c3-p5-ss harmonic 36.3 105.94 # SOURCE3_SOURCE5 24 1.6358 angle_coeff @angle:ca-p5-ca harmonic 37.0 107.90 # SOURCE3_SOURCE5 5 0.5519 angle_coeff @angle:ca-p5-o harmonic 39.9 113.98 # SOURCE3 1 angle_coeff @angle:ca-p5-oh harmonic 41.1 101.77 # SOURCE3 1 angle_coeff @angle:ca-p5-os harmonic 40.7 103.75 # SOURCE3 1 angle_coeff @angle:c-p5-c harmonic 36.0 104.16 # SOURCE3 1 angle_coeff @angle:cl-p5-cl harmonic 33.8 103.70 # SOURCE2 1 angle_coeff @angle:cl-p5-o harmonic 36.7 112.65 # SOURCE3_SOURCE5 7 1.0635 angle_coeff @angle:cl-p5-oh harmonic 37.9 102.44 # SOURCE3 2 angle_coeff @angle:c-p5-o harmonic 39.7 107.10 # SOURCE4_SOURCE5 37 0.4646 angle_coeff @angle:c-p5-oh harmonic 39.8 102.12 # SOURCE3 1 angle_coeff @angle:f-p5-f harmonic 44.0 92.22 # SOURCE2_SOURCE5 19 1.3661 angle_coeff @angle:f-p5-o harmonic 43.0 112.07 # SOURCE4_SOURCE5 15 0.5195 angle_coeff @angle:f-p5-oh harmonic 43.4 101.98 # SOURCE3 2 angle_coeff @angle:f-p5-os harmonic 43.3 102.27 # SOURCE4_SOURCE5 16 1.0230 angle_coeff @angle:f-p5-s harmonic 37.9 117.40 # SOURCE2 1 angle_coeff @angle:hp-p5-hp harmonic 21.3 100.55 # SOURCE3_SOURCE5 11 0.5508 angle_coeff @angle:hp-p5-n1 harmonic 31.0 101.32 # HF/6-31G* 1 angle_coeff @angle:hp-p5-o harmonic 30.2 115.08 # SOURCE3_SOURCE5 27 1.7749 angle_coeff @angle:hp-p5-oh harmonic 30.6 101.57 # SOURCE3_SOURCE5 16 1.3736 angle_coeff @angle:hp-p5-s harmonic 25.8 119.20 # SOURCE2 1 angle_coeff @angle:i-p5-i harmonic 35.9 107.17 # SOURCE3 1 angle_coeff @angle:i-p5-o harmonic 33.0 115.93 # SOURCE3 3 0.0415 angle_coeff @angle:i-p5-oh harmonic 35.4 102.26 # SOURCE3 4 1.9577 angle_coeff @angle:n1-p5-n1 harmonic 45.8 101.55 # HF/6-31G* 1 angle_coeff @angle:n1-p5-o harmonic 44.6 113.78 # HF/6-31G* 1 angle_coeff @angle:n2-p5-n2 harmonic 44.0 106.34 # SOURCE3 1 angle_coeff @angle:n2-p5-o harmonic 44.2 113.53 # SOURCE3 1 angle_coeff @angle:n2-p5-oh harmonic 44.8 102.40 # SOURCE3 1 angle_coeff @angle:n3-p5-n3 harmonic 42.7 103.37 # SOURCE4 47 2.1009 angle_coeff @angle:n3-p5-nh harmonic 42.6 103.84 # SOURCE4_SOURCE5 11 1.8670 angle_coeff @angle:n3-p5-o harmonic 42.9 114.64 # SOURCE4 76 2.2728 angle_coeff @angle:n3-p5-oh harmonic 43.3 104.99 # SOURCE3_SOURCE5 18 0.6974 angle_coeff @angle:n3-p5-os harmonic 43.9 102.23 # SOURCE4_SOURCE5 90 2.1717 angle_coeff @angle:n3-p5-s harmonic 38.9 116.56 # SOURCE4_SOURCE5 28 0.9342 angle_coeff @angle:n4-p5-n4 harmonic 39.2 102.20 # SOURCE3 1 angle_coeff @angle:n4-p5-o harmonic 41.1 109.78 # SOURCE3 5 2.7519 angle_coeff @angle:n4-p5-oh harmonic 42.3 98.48 # SOURCE3 6 0.4104 angle_coeff @angle:n4-p5-os harmonic 43.2 94.55 # SOURCE3 2 angle_coeff @angle:na-p5-na harmonic 40.6 108.57 # SOURCE3 1 angle_coeff @angle:na-p5-o harmonic 42.3 113.43 # SOURCE3 11 0.8968 angle_coeff @angle:na-p5-oh harmonic 43.3 102.07 # SOURCE3 16 1.4144 angle_coeff @angle:na-p5-os harmonic 43.0 103.06 # SOURCE3 4 0.7463 angle_coeff @angle:nh-p5-nh harmonic 43.5 99.51 # SOURCE3 1 angle_coeff @angle:nh-p5-o harmonic 42.8 114.86 # SOURCE3_SOURCE5 11 1.6006 angle_coeff @angle:nh-p5-oh harmonic 43.7 102.91 # SOURCE3_SOURCE5 6 0.9034 angle_coeff @angle:nh-p5-os harmonic 43.2 105.20 # SOURCE3_SOURCE5 6 2.0688 angle_coeff @angle:n-p5-n3 harmonic 41.9 104.31 # SOURCE4_SOURCE5 28 1.2397 angle_coeff @angle:n-p5-n harmonic 41.6 103.09 # SOURCE3 1 angle_coeff @angle:n-p5-o harmonic 42.5 112.18 # SOURCE4_SOURCE5 14 1.5068 angle_coeff @angle:n-p5-oh harmonic 43.1 102.44 # SOURCE3 4 0.0999 angle_coeff @angle:no-p5-no harmonic 40.4 95.68 # SOURCE3 1 angle_coeff @angle:no-p5-o harmonic 40.5 112.75 # SOURCE3 4 3.3684 angle_coeff @angle:no-p5-oh harmonic 41.6 101.35 # SOURCE3 2 angle_coeff @angle:no-p5-os harmonic 41.6 101.70 # SOURCE3 4 0.0565 angle_coeff @angle:n-p5-os harmonic 43.6 100.48 # SOURCE3 2 angle_coeff @angle:oh-p5-oh harmonic 44.8 102.69 # SOURCE3_SOURCE5 359 1.1644 angle_coeff @angle:oh-p5-os harmonic 45.0 101.94 # SOURCE3_SOURCE5 591 1.1251 angle_coeff @angle:oh-p5-p2 harmonic 48.3 103.53 # SOURCE3 1 angle_coeff @angle:oh-p5-p3 harmonic 47.6 103.83 # SOURCE3 13 0.4303 angle_coeff @angle:oh-p5-p4 harmonic 47.6 101.79 # SOURCE3 1 angle_coeff @angle:oh-p5-p5 harmonic 51.5 100.45 # SOURCE3 1 angle_coeff @angle:oh-p5-s4 harmonic 40.4 103.24 # SOURCE3 1 angle_coeff @angle:oh-p5-s6 harmonic 40.7 101.48 # SOURCE3 1 angle_coeff @angle:oh-p5-s harmonic 40.5 111.30 # SOURCE3_SOURCE5 8 1.1112 angle_coeff @angle:oh-p5-sh harmonic 40.1 101.41 # SOURCE3 2 angle_coeff @angle:oh-p5-ss harmonic 39.0 104.09 # SOURCE3_SOURCE5 23 1.4682 angle_coeff @angle:o-p5-o harmonic 45.8 115.80 # SOURCE3 17 5.7902 angle_coeff @angle:o-p5-oh harmonic 43.9 115.21 # SOURCE4_SOURCE5 1716 1.3221 angle_coeff @angle:o-p5-os harmonic 43.9 115.46 # SOURCE3_SOURCE5 843 2.3835 angle_coeff @angle:o-p5-p2 harmonic 46.2 114.60 # SOURCE3 1 angle_coeff @angle:o-p5-p3 harmonic 45.4 115.48 # SOURCE3 9 2.1084 angle_coeff @angle:o-p5-p4 harmonic 45.1 114.66 # SOURCE3 1 angle_coeff @angle:o-p5-p5 harmonic 49.1 113.44 # SOURCE3 1 angle_coeff @angle:o-p5-s4 harmonic 39.6 110.23 # SOURCE3 1 angle_coeff @angle:o-p5-s6 harmonic 39.3 111.75 # SOURCE3 1 angle_coeff @angle:o-p5-s harmonic 40.2 116.94 # SOURCE3 3 2.9506 angle_coeff @angle:o-p5-sh harmonic 38.1 114.56 # SOURCE3 3 1.7645 angle_coeff @angle:os-p5-os harmonic 45.0 101.84 # SOURCE4_SOURCE5 608 1.9896 angle_coeff @angle:os-p5-p3 harmonic 47.6 103.67 # SOURCE3 2 angle_coeff @angle:os-p5-p5 harmonic 50.5 104.48 # SOURCE3 1 angle_coeff @angle:os-p5-s4 harmonic 40.5 102.52 # SOURCE3 1 angle_coeff @angle:os-p5-s6 harmonic 40.6 101.89 # SOURCE3 1 angle_coeff @angle:o-p5-ss harmonic 37.6 114.34 # SOURCE3_SOURCE5 37 1.7416 angle_coeff @angle:os-p5-s harmonic 39.5 117.13 # SOURCE4_SOURCE5 200 0.8203 angle_coeff @angle:os-p5-sh harmonic 39.9 102.05 # SOURCE3_SOURCE5 7 0.5915 angle_coeff @angle:os-p5-ss harmonic 39.3 102.48 # SOURCE4_SOURCE5 70 1.4633 angle_coeff @angle:p2-p5-p2 harmonic 57.4 107.14 # SOURCE3 1 angle_coeff @angle:p3-p5-p3 harmonic 57.0 105.23 # SOURCE3 3 5.1024 angle_coeff @angle:p4-p5-p4 harmonic 57.4 101.62 # SOURCE3 1 angle_coeff @angle:p5-p5-p5 harmonic 59.4 112.72 # SOURCE3 1 angle_coeff @angle:s6-p5-s6 harmonic 38.6 105.18 # SOURCE3 1 angle_coeff @angle:sh-p5-sh harmonic 38.0 104.56 # SOURCE3 1 angle_coeff @angle:sh-p5-ss harmonic 37.2 107.13 # SOURCE3 1 angle_coeff @angle:s-p5-s harmonic 39.1 114.13 # SOURCE3 1 angle_coeff @angle:ss-p5-ss harmonic 36.5 109.61 # SOURCE3 1 angle_coeff @angle:cd-pc-n harmonic 42.8 90.80 # SOURCE3 3 2.3423 angle_coeff @angle:cd-pc-na harmonic 43.0 90.18 # SOURCE3 81 2.7619 angle_coeff @angle:cc-pd-n harmonic 42.8 90.80 # SOURCE3 3 angle_coeff @angle:cc-pd-na harmonic 43.0 90.18 # SOURCE3 81 angle_coeff @angle:c2-pe-ca harmonic 38.9 101.44 # SOURCE3 3 0.7177 angle_coeff @angle:c2-pe-ce harmonic 38.7 103.01 # SOURCE3 4 1.4470 angle_coeff @angle:c2-pe-cg harmonic 40.9 104.03 # SOURCE3 3 3.8740 angle_coeff @angle:c2-pe-n2 harmonic 45.0 94.14 # SOURCE3 1 angle_coeff @angle:c2-pe-ne harmonic 41.9 98.70 # SOURCE3 12 5.3383 angle_coeff @angle:c2-pe-o harmonic 41.1 115.16 # SOURCE3 2 0.0149 angle_coeff @angle:c2-pe-p2 harmonic 51.0 107.82 # SOURCE3 1 angle_coeff @angle:c2-pe-pe harmonic 48.2 102.99 # SOURCE3 9 8.2860 angle_coeff @angle:c2-pe-px harmonic 51.1 97.37 # SOURCE3 4 0.6655 angle_coeff @angle:c2-pe-py harmonic 50.9 96.71 # SOURCE3 4 1.2755 angle_coeff @angle:c2-pe-s harmonic 41.1 111.16 # SOURCE3 2 angle_coeff @angle:c2-pe-sx harmonic 38.5 95.11 # SOURCE3 4 0.2676 angle_coeff @angle:c2-pe-sy harmonic 37.8 95.56 # SOURCE3 2 0.0462 angle_coeff @angle:ca-pe-n2 harmonic 41.0 102.03 # SOURCE3 1 angle_coeff @angle:ca-pe-o harmonic 40.4 106.88 # SOURCE3 2 0.0018 angle_coeff @angle:ca-pe-p2 harmonic 51.0 100.79 # SOURCE3 1 angle_coeff @angle:ca-pe-pf harmonic 48.4 99.70 # SOURCE3 2 angle_coeff @angle:ca-pe-s harmonic 40.1 107.93 # SOURCE3 1 angle_coeff @angle:c-pe-c2 harmonic 38.6 97.30 # SOURCE3 3 0.0335 angle_coeff @angle:ce-pe-n2 harmonic 41.5 100.55 # SOURCE3 1 angle_coeff @angle:ce-pe-o harmonic 40.5 107.44 # SOURCE3 1 angle_coeff @angle:ce-pe-p2 harmonic 51.4 99.56 # SOURCE3 1 angle_coeff @angle:ce-pe-s harmonic 40.6 105.54 # SOURCE3 1 angle_coeff @angle:cg-pe-n2 harmonic 44.3 101.79 # SOURCE3 1 angle_coeff @angle:cg-pe-o harmonic 43.6 107.62 # SOURCE3 1 angle_coeff @angle:cg-pe-p2 harmonic 52.5 104.68 # SOURCE3 2 5.1435 angle_coeff @angle:cg-pe-s harmonic 42.3 108.60 # SOURCE3 4 2.6981 angle_coeff @angle:n2-pe-n2 harmonic 45.3 108.14 # SOURCE3 1 angle_coeff @angle:n2-pe-ne harmonic 42.9 106.80 # SOURCE3 6 4.5981 angle_coeff @angle:n2-pe-o harmonic 44.3 115.39 # SOURCE3 1 angle_coeff @angle:n2-pe-p2 harmonic 52.9 111.60 # SOURCE3 1 angle_coeff @angle:n2-pe-pe harmonic 48.7 109.40 # SOURCE3 1 angle_coeff @angle:n2-pe-px harmonic 50.3 110.30 # SOURCE3 3 6.0548 angle_coeff @angle:n2-pe-py harmonic 54.1 93.68 # SOURCE3 1 angle_coeff @angle:n2-pe-s harmonic 42.9 114.84 # SOURCE3 3 3.6512 angle_coeff @angle:n2-pe-sx harmonic 39.4 97.83 # SOURCE3 1 angle_coeff @angle:n2-pe-sy harmonic 38.6 98.14 # SOURCE3 1 angle_coeff @angle:ne-pe-o harmonic 42.6 110.24 # SOURCE3 3 3.8478 angle_coeff @angle:ne-pe-p2 harmonic 52.8 104.48 # SOURCE3 2 7.1207 angle_coeff @angle:ne-pe-s harmonic 42.2 109.19 # SOURCE3 5 3.6708 angle_coeff @angle:o-pe-o harmonic 44.0 119.96 # SOURCE3 1 angle_coeff @angle:o-pe-p2 harmonic 52.7 114.23 # SOURCE3 1 angle_coeff @angle:o-pe-pe harmonic 42.5 145.96 # SOURCE3 1 angle_coeff @angle:o-pe-px harmonic 52.1 104.37 # SOURCE3 1 angle_coeff @angle:o-pe-py harmonic 51.6 104.49 # SOURCE3 1 angle_coeff @angle:o-pe-s harmonic 42.9 117.42 # SOURCE3 2 0.0426 angle_coeff @angle:o-pe-sx harmonic 38.0 106.59 # SOURCE3 1 angle_coeff @angle:o-pe-sy harmonic 37.6 105.04 # SOURCE3 1 angle_coeff @angle:p2-pe-pe harmonic 65.6 98.24 # SOURCE3 1 angle_coeff @angle:p2-pe-px harmonic 64.1 108.28 # SOURCE3 2 6.2959 angle_coeff @angle:p2-pe-py harmonic 63.0 110.87 # SOURCE3 3 8.1645 angle_coeff @angle:p2-pe-s harmonic 53.4 111.28 # SOURCE3 1 angle_coeff @angle:p2-pe-sx harmonic 51.3 95.73 # SOURCE3 1 angle_coeff @angle:p2-pe-sy harmonic 50.5 95.95 # SOURCE3 1 angle_coeff @angle:pe-pe-s harmonic 50.4 107.91 # SOURCE3 2 1.5577 angle_coeff @angle:px-pe-s harmonic 52.0 107.62 # SOURCE3 2 3.7266 angle_coeff @angle:py-pe-s harmonic 51.4 108.73 # SOURCE3 3 5.3201 angle_coeff @angle:s-pe-s harmonic 34.4 178.44 # SOURCE3 1 angle_coeff @angle:s-pe-sx harmonic 38.7 108.32 # SOURCE3 2 3.0318 angle_coeff @angle:s-pe-sy harmonic 38.4 106.93 # SOURCE3 1 angle_coeff @angle:c2-pf-ca harmonic 38.9 101.44 # SOURCE3 3 angle_coeff @angle:c2-pf-cf harmonic 38.7 103.01 # SOURCE3 4 angle_coeff @angle:c2-pf-ch harmonic 40.9 104.03 # SOURCE3 3 angle_coeff @angle:c2-pf-n2 harmonic 45.0 94.14 # SOURCE3 1 angle_coeff @angle:c2-pf-nf harmonic 41.9 98.70 # SOURCE3 12 angle_coeff @angle:c2-pf-o harmonic 41.1 115.16 # SOURCE3 2 angle_coeff @angle:c2-pf-p2 harmonic 51.0 107.82 # SOURCE3 1 angle_coeff @angle:c2-pf-pf harmonic 48.2 102.99 # SOURCE3 9 angle_coeff @angle:c2-pf-px harmonic 51.1 97.37 # SOURCE3 4 angle_coeff @angle:c2-pf-py harmonic 50.9 96.71 # SOURCE3 4 angle_coeff @angle:c2-pf-s harmonic 41.1 111.16 # SOURCE3 2 angle_coeff @angle:c2-pf-sx harmonic 38.5 95.11 # SOURCE3 4 angle_coeff @angle:c2-pf-sy harmonic 37.8 95.56 # SOURCE3 2 angle_coeff @angle:ca-pf-n2 harmonic 41.0 102.03 # SOURCE3 1 angle_coeff @angle:ca-pf-o harmonic 40.4 106.88 # SOURCE3 2 angle_coeff @angle:ca-pf-p2 harmonic 51.0 100.79 # SOURCE3 1 angle_coeff @angle:ca-pf-pe harmonic 48.4 99.70 # SOURCE3 2 angle_coeff @angle:ca-pf-s harmonic 40.1 107.93 # SOURCE3 1 angle_coeff @angle:c-pf-c2 harmonic 38.6 97.30 # SOURCE3 3 angle_coeff @angle:cf-pf-n2 harmonic 41.5 100.55 # SOURCE3 1 angle_coeff @angle:cf-pf-o harmonic 40.5 107.44 # SOURCE3 1 angle_coeff @angle:cf-pf-p2 harmonic 51.4 99.56 # SOURCE3 1 angle_coeff @angle:cf-pf-s harmonic 40.6 105.54 # SOURCE3 1 angle_coeff @angle:ch-pf-n2 harmonic 44.3 101.79 # SOURCE3 1 angle_coeff @angle:ch-pf-o harmonic 43.6 107.62 # SOURCE3 1 angle_coeff @angle:ch-pf-p2 harmonic 52.5 104.68 # SOURCE3 2 angle_coeff @angle:ch-pf-s harmonic 42.3 108.60 # SOURCE3 4 angle_coeff @angle:n2-pf-n2 harmonic 45.3 108.14 # SOURCE3 1 angle_coeff @angle:n2-pf-nf harmonic 42.9 106.80 # SOURCE3 6 angle_coeff @angle:n2-pf-o harmonic 44.3 115.39 # SOURCE3 1 angle_coeff @angle:n2-pf-p2 harmonic 52.9 111.60 # SOURCE3 1 angle_coeff @angle:n2-pf-pf harmonic 48.7 109.40 # SOURCE3 1 angle_coeff @angle:n2-pf-px harmonic 50.3 110.30 # SOURCE3 3 angle_coeff @angle:n2-pf-py harmonic 54.1 93.68 # SOURCE3 1 angle_coeff @angle:n2-pf-s harmonic 42.9 114.84 # SOURCE3 3 angle_coeff @angle:n2-pf-sx harmonic 39.4 97.83 # SOURCE3 1 angle_coeff @angle:n2-pf-sy harmonic 38.6 98.14 # SOURCE3 1 angle_coeff @angle:nf-pf-o harmonic 42.6 110.24 # SOURCE3 3 angle_coeff @angle:nf-pf-p2 harmonic 52.8 104.48 # SOURCE3 2 angle_coeff @angle:nf-pf-s harmonic 42.2 109.19 # SOURCE3 5 angle_coeff @angle:o-pf-o harmonic 44.0 119.96 # SOURCE3 1 angle_coeff @angle:o-pf-p2 harmonic 52.7 114.23 # SOURCE3 1 angle_coeff @angle:o-pf-pf harmonic 42.5 145.96 # SOURCE3 1 angle_coeff @angle:o-pf-px harmonic 52.1 104.37 # SOURCE3 1 angle_coeff @angle:o-pf-py harmonic 51.6 104.49 # SOURCE3 1 angle_coeff @angle:o-pf-s harmonic 42.9 117.42 # SOURCE3 2 angle_coeff @angle:o-pf-sx harmonic 38.0 106.59 # SOURCE3 1 angle_coeff @angle:o-pf-sy harmonic 37.6 105.04 # SOURCE3 1 angle_coeff @angle:p2-pf-pf harmonic 65.6 98.24 # SOURCE3 1 angle_coeff @angle:p2-pf-px harmonic 64.1 108.28 # SOURCE3 2 angle_coeff @angle:p2-pf-py harmonic 63.0 110.87 # SOURCE3 3 angle_coeff @angle:p2-pf-s harmonic 53.4 111.28 # SOURCE3 1 angle_coeff @angle:p2-pf-sx harmonic 51.3 95.73 # SOURCE3 1 angle_coeff @angle:p2-pf-sy harmonic 50.5 95.95 # SOURCE3 1 angle_coeff @angle:pf-pf-s harmonic 50.4 107.91 # SOURCE3 2 angle_coeff @angle:px-pf-s harmonic 52.0 107.62 # SOURCE3 2 angle_coeff @angle:py-pf-s harmonic 51.4 108.73 # SOURCE3 3 angle_coeff @angle:s-pf-s harmonic 34.4 178.44 # SOURCE3 1 angle_coeff @angle:s-pf-sx harmonic 38.7 108.32 # SOURCE3 2 angle_coeff @angle:s-pf-sy harmonic 38.4 106.93 # SOURCE3 1 angle_coeff @angle:c3-px-ca harmonic 36.9 104.79 # SOURCE3 1 angle_coeff @angle:c3-px-ce harmonic 37.0 104.86 # SOURCE3 4 0.6354 angle_coeff @angle:c3-px-cf harmonic 37.0 104.86 # SOURCE3 4 angle_coeff @angle:c3-px-ne harmonic 39.5 102.46 # SOURCE3 7 1.8685 angle_coeff @angle:c3-px-nf harmonic 39.5 102.46 # SOURCE3 7 angle_coeff @angle:c3-px-o harmonic 39.3 113.79 # SOURCE3_SOURCE5 33 4.2352 angle_coeff @angle:c3-px-pe harmonic 47.8 105.73 # SOURCE3 10 4.4059 angle_coeff @angle:c3-px-pf harmonic 47.8 105.73 # SOURCE3 10 angle_coeff @angle:c3-px-py harmonic 45.5 103.11 # SOURCE3 3 0.8680 angle_coeff @angle:c3-px-sx harmonic 36.0 99.55 # SOURCE3 1 angle_coeff @angle:c3-px-sy harmonic 35.3 103.41 # SOURCE3 1 angle_coeff @angle:ca-px-ca harmonic 37.1 104.15 # SOURCE3 2 3.6168 angle_coeff @angle:ca-px-o harmonic 40.5 107.50 # SOURCE3 5 5.7355 angle_coeff @angle:c-px-c3 harmonic 36.7 101.72 # SOURCE3 1 angle_coeff @angle:ce-px-ce harmonic 37.1 104.21 # SOURCE3 1 angle_coeff @angle:ce-px-o harmonic 39.4 113.79 # SOURCE3 6 0.3877 angle_coeff @angle:cf-px-cf harmonic 37.1 104.21 # SOURCE3 1 angle_coeff @angle:cf-px-o harmonic 39.4 113.79 # SOURCE3 6 angle_coeff @angle:c-px-o harmonic 38.0 114.47 # SOURCE3 1 angle_coeff @angle:ne-px-ne harmonic 41.9 103.22 # SOURCE3 2 0.6807 angle_coeff @angle:ne-px-o harmonic 42.2 114.13 # SOURCE3 11 8.9737 angle_coeff @angle:nf-px-nf harmonic 41.9 103.22 # SOURCE3 2 angle_coeff @angle:nf-px-o harmonic 42.2 114.13 # SOURCE3 11 angle_coeff @angle:o-px-pe harmonic 49.4 116.50 # SOURCE3 12 8.2925 angle_coeff @angle:o-px-pf harmonic 49.4 116.50 # SOURCE3 12 angle_coeff @angle:o-px-py harmonic 45.9 114.20 # SOURCE3 5 1.7165 angle_coeff @angle:o-px-sx harmonic 35.8 112.81 # SOURCE3 3 0.8799 angle_coeff @angle:o-px-sy harmonic 35.6 113.54 # SOURCE3 3 0.5010 angle_coeff @angle:pe-px-pe harmonic 61.4 110.71 # SOURCE3 1 angle_coeff @angle:pf-px-pf harmonic 61.4 110.71 # SOURCE3 1 angle_coeff @angle:py-px-py harmonic 56.7 107.78 # SOURCE3 1 angle_coeff @angle:sx-px-sx harmonic 36.8 96.24 # SOURCE3 1 angle_coeff @angle:sy-px-sy harmonic 35.5 102.36 # SOURCE3 1 angle_coeff @angle:c3-py-n4 harmonic 37.1 103.83 # SOURCE3 4 angle_coeff @angle:c3-py-na harmonic 38.4 106.89 # SOURCE3 2 angle_coeff @angle:c3-py-o harmonic 38.7 116.68 # SOURCE3_SOURCE5 22 1.9051 angle_coeff @angle:c3-py-oh harmonic 40.8 100.16 # SOURCE3 2 angle_coeff @angle:c3-py-os harmonic 39.8 105.39 # SOURCE3 1 angle_coeff @angle:c3-py-px harmonic 44.7 106.27 # SOURCE3 2 angle_coeff @angle:c3-py-py harmonic 44.2 109.83 # SOURCE3_SOURCE5 16 1.4525 angle_coeff @angle:c3-py-sx harmonic 34.6 106.36 # SOURCE3 4 angle_coeff @angle:ca-py-ca harmonic 36.7 107.55 # SOURCE3 1 angle_coeff @angle:ca-py-o harmonic 39.5 114.33 # SOURCE3_SOURCE5 20 1.3895 angle_coeff @angle:ca-py-oh harmonic 40.6 102.87 # SOURCE4_SOURCE5 16 1.4519 angle_coeff @angle:ca-py-os harmonic 40.9 101.36 # SOURCE3_SOURCE5 12 1.6676 angle_coeff @angle:c-py-c3 harmonic 35.5 110.36 # SOURCE3 1 angle_coeff @angle:c-py-c harmonic 36.2 104.20 # SOURCE3 1 angle_coeff @angle:ce-py-ce harmonic 37.0 106.54 # SOURCE3 1 angle_coeff @angle:ce-py-o harmonic 39.7 114.04 # SOURCE3_SOURCE5 17 2.0725 angle_coeff @angle:ce-py-oh harmonic 40.4 104.77 # SOURCE3 6 2.1852 angle_coeff @angle:ce-py-os harmonic 40.3 104.88 # SOURCE3_SOURCE5 7 1.2571 angle_coeff @angle:cf-py-cf harmonic 37.0 106.54 # SOURCE3 1 angle_coeff @angle:cf-py-o harmonic 39.7 114.04 # SOURCE3_SOURCE5 12 1.5779 angle_coeff @angle:cf-py-oh harmonic 40.4 104.77 # SOURCE3 6 angle_coeff @angle:cf-py-os harmonic 40.3 104.88 # SOURCE3_SOURCE5 7 1.2571 angle_coeff @angle:c-py-o harmonic 38.7 114.00 # SOURCE3_SOURCE5 17 1.4765 angle_coeff @angle:c-py-oh harmonic 39.8 103.22 # SOURCE3_SOURCE5 16 1.4543 angle_coeff @angle:c-py-os harmonic 40.4 100.01 # SOURCE3_SOURCE5 14 3.2269 angle_coeff @angle:n3-py-ne harmonic 42.1 108.76 # SOURCE4_SOURCE5 30 1.0660 angle_coeff @angle:n4-py-o harmonic 38.8 115.58 # SOURCE3 4 angle_coeff @angle:n4-py-py harmonic 63.2 55.10 # SOURCE3 4 angle_coeff @angle:na-py-o harmonic 40.8 122.40 # SOURCE3 2 angle_coeff @angle:na-py-py harmonic 67.7 50.88 # SOURCE3 2 angle_coeff @angle:ne-py-ne harmonic 41.5 118.19 # SOURCE3_SOURCE5 35 1.2083 angle_coeff @angle:ne-py-o harmonic 44.2 113.21 # SOURCE3 15 3.8894 angle_coeff @angle:ne-py-oh harmonic 44.2 104.70 # SOURCE3 26 2.7513 angle_coeff @angle:ne-py-os harmonic 43.5 108.29 # SOURCE3_SOURCE5 23 1.6881 angle_coeff @angle:nf-py-nf harmonic 41.5 118.19 # SOURCE3_SOURCE5 35 1.2083 angle_coeff @angle:nf-py-o harmonic 44.2 113.21 # SOURCE3 15 angle_coeff @angle:nf-py-oh harmonic 44.2 104.70 # SOURCE3 26 angle_coeff @angle:nf-py-os harmonic 43.5 108.29 # SOURCE3_SOURCE5 23 1.6881 angle_coeff @angle:oh-py-oh harmonic 45.0 101.68 # SOURCE3_SOURCE5 49 1.9218 angle_coeff @angle:oh-py-pe harmonic 51.0 104.84 # SOURCE3 22 2.0337 angle_coeff @angle:oh-py-pf harmonic 51.0 104.84 # SOURCE3 22 angle_coeff @angle:oh-py-px harmonic 47.7 104.30 # SOURCE3 8 1.2772 angle_coeff @angle:oh-py-py harmonic 48.9 100.45 # SOURCE3 6 angle_coeff @angle:oh-py-sx harmonic 37.4 100.94 # SOURCE3 4 angle_coeff @angle:oh-py-sy harmonic 38.5 101.47 # SOURCE3 6 0.2490 angle_coeff @angle:o-py-oh harmonic 43.8 115.83 # SOURCE3_SOURCE5 105 1.8918 angle_coeff @angle:o-py-os harmonic 43.7 115.99 # SOURCE3_SOURCE5 47 1.2146 angle_coeff @angle:o-py-pe harmonic 49.5 114.56 # SOURCE3 12 3.6114 angle_coeff @angle:o-py-pf harmonic 49.5 114.56 # SOURCE3 12 angle_coeff @angle:o-py-px harmonic 46.5 111.37 # SOURCE3 5 0.3803 angle_coeff @angle:o-py-py harmonic 45.0 120.43 # SOURCE3 16 6.0629 angle_coeff @angle:os-py-os harmonic 44.9 101.82 # SOURCE3_SOURCE5 27 1.5502 angle_coeff @angle:os-py-py harmonic 47.9 104.59 # SOURCE3_SOURCE5 5 0.4023 angle_coeff @angle:os-py-sx harmonic 36.9 103.86 # SOURCE3 2 angle_coeff @angle:os-py-sy harmonic 38.4 102.12 # SOURCE3 2 angle_coeff @angle:o-py-sx harmonic 34.7 118.56 # SOURCE3 7 6.2976 angle_coeff @angle:o-py-sy harmonic 37.0 111.71 # SOURCE3 5 1.1937 angle_coeff @angle:pe-py-pe harmonic 61.8 107.14 # SOURCE3 1 angle_coeff @angle:pf-py-pf harmonic 61.8 107.14 # SOURCE3 1 angle_coeff @angle:py-py-py harmonic 55.8 112.70 # SOURCE3 1 angle_coeff @angle:py-py-sx harmonic 58.6 61.54 # SOURCE3 4 angle_coeff @angle:sy-py-sy harmonic 36.1 105.17 # SOURCE3 1 angle_coeff @angle:c1-s2-o harmonic 65.8 117.25 # SOURCE3 1 angle_coeff @angle:c2-s2-n2 harmonic 68.0 110.84 # SOURCE3 1 angle_coeff @angle:c2-s2-o harmonic 66.2 114.70 # SOURCE2 1 angle_coeff @angle:cl-s2-n1 harmonic 53.4 117.70 # SOURCE2 1 angle_coeff @angle:f-s2-n1 harmonic 66.2 116.90 # SOURCE2 1 angle_coeff @angle:n1-s2-o harmonic 73.0 108.46 # HF/6-31G* 1 angle_coeff @angle:n2-s2-o harmonic 67.3 121.20 # SOURCE2 2 0.8000 angle_coeff @angle:o-s2-o harmonic 68.0 116.17 # SOURCE3 1 angle_coeff @angle:o-s2-s harmonic 63.8 118.30 # SOURCE2 1 angle_coeff @angle:s-s2-s harmonic 63.5 115.04 # SOURCE3 1 angle_coeff @angle:br-s4-br harmonic 64.6 98.02 # SOURCE3 1 angle_coeff @angle:br-s4-c3 harmonic 62.0 92.98 # SOURCE3 1 angle_coeff @angle:br-s4-o harmonic 59.2 112.07 # SOURCE3 1 angle_coeff @angle:c1-s4-c1 harmonic 65.3 93.55 # SOURCE3 1 angle_coeff @angle:c1-s4-o harmonic 65.9 110.36 # SOURCE3 2 angle_coeff @angle:c2-s4-c2 harmonic 62.0 102.29 # SOURCE3 1 angle_coeff @angle:c2-s4-c3 harmonic 63.0 94.95 # SOURCE3 1 angle_coeff @angle:c2-s4-o harmonic 66.5 107.09 # SOURCE3 1 angle_coeff @angle:c3-s4-c3 harmonic 61.5 96.12 # SOURCE3_SOURCE5 72 1.2506 angle_coeff @angle:c3-s4-ca harmonic 62.6 95.00 # SOURCE3 1 angle_coeff @angle:c3-s4-f harmonic 65.8 91.70 # SOURCE3 1 angle_coeff @angle:c3-s4-hs harmonic 46.0 90.60 # SOURCE3 1 angle_coeff @angle:c3-s4-i harmonic 52.9 90.53 # SOURCE3 1 angle_coeff @angle:c3-s4-n2 harmonic 68.5 90.59 # SOURCE3 1 angle_coeff @angle:c3-s4-n3 harmonic 64.4 95.77 # SOURCE3_SOURCE5 10 1.8721 angle_coeff @angle:c3-s4-n harmonic 64.1 96.07 # SOURCE3 4 1.0354 angle_coeff @angle:c3-s4-n4 harmonic 61.7 92.47 # SOURCE3 1 angle_coeff @angle:c3-s4-na harmonic 64.7 93.07 # SOURCE3 10 1.8813 angle_coeff @angle:c3-s4-nh harmonic 64.0 97.08 # SOURCE3 1 angle_coeff @angle:c3-s4-no harmonic 62.2 89.53 # SOURCE3 1 angle_coeff @angle:c3-s4-o harmonic 64.8 106.71 # SOURCE3_SOURCE5 233 1.1391 angle_coeff @angle:c3-s4-oh harmonic 67.7 90.28 # SOURCE4_SOURCE5 21 0.2709 angle_coeff @angle:c3-s4-os harmonic 67.8 90.06 # SOURCE3 4 0.4484 angle_coeff @angle:c3-s4-p2 harmonic 76.2 94.37 # SOURCE3 1 angle_coeff @angle:c3-s4-p3 harmonic 77.9 96.54 # SOURCE3 4 1.3634 angle_coeff @angle:c3-s4-p4 harmonic 73.5 97.40 # SOURCE3 1 angle_coeff @angle:c3-s4-p5 harmonic 78.0 99.18 # SOURCE3 1 angle_coeff @angle:c3-s4-s4 harmonic 64.0 89.50 # SOURCE3 1 angle_coeff @angle:c3-s4-s harmonic 61.0 98.72 # SOURCE3 2 0.0185 angle_coeff @angle:c3-s4-s6 harmonic 61.4 97.48 # SOURCE3 1 angle_coeff @angle:c3-s4-sh harmonic 60.5 94.66 # SOURCE3 1 angle_coeff @angle:c3-s4-ss harmonic 60.4 95.31 # SOURCE3 3 1.4101 angle_coeff @angle:ca-s4-ca harmonic 63.3 95.21 # SOURCE3 1 angle_coeff @angle:ca-s4-o harmonic 65.9 106.63 # SOURCE3 1 angle_coeff @angle:c-s4-c3 harmonic 61.2 95.07 # SOURCE3 1 angle_coeff @angle:c-s4-c harmonic 63.3 86.83 # SOURCE3 1 angle_coeff @angle:cl-s4-cl harmonic 53.9 97.68 # SOURCE3 1 angle_coeff @angle:cl-s4-o harmonic 58.1 108.34 # SOURCE3 2 angle_coeff @angle:c-s4-o harmonic 63.9 106.17 # SOURCE3 1 angle_coeff @angle:cx-s4-cx harmonic 86.7 48.80 # SOURCE2 1 angle_coeff @angle:cx-s4-o harmonic 62.9 108.52 # 5/2017 2 1.8844 angle_coeff @angle:f-s4-f harmonic 70.0 92.71 # SOURCE2 3 0.1490 angle_coeff @angle:f-s4-o harmonic 70.0 106.81 # SOURCE2 2 0.0100 angle_coeff @angle:f-s4-s harmonic 59.8 107.50 # SOURCE2 1 angle_coeff @angle:hs-s4-hs harmonic 37.8 87.00 # SOURCE3 2 0.0202 angle_coeff @angle:hs-s4-n1 harmonic 51.2 90.51 # HF/6-31G* 1 angle_coeff @angle:hs-s4-o harmonic 49.6 110.27 # SOURCE3 5 0.1908 angle_coeff @angle:i-s4-i harmonic 54.5 97.29 # SOURCE3 1 angle_coeff @angle:i-s4-o harmonic 47.4 113.91 # SOURCE3 1 angle_coeff @angle:n1-s4-n1 harmonic 72.4 94.02 # HF/6-31G* 1 angle_coeff @angle:n1-s4-o harmonic 70.1 110.09 # HF/6-31G* 1 angle_coeff @angle:n2-s4-n2 harmonic 75.8 90.17 # SOURCE3 1 angle_coeff @angle:n2-s4-o harmonic 72.0 107.57 # SOURCE3 1 angle_coeff @angle:n3-s4-n3 harmonic 69.2 91.19 # SOURCE3 1 angle_coeff @angle:n3-s4-o harmonic 67.2 110.43 # SOURCE3_SOURCE5 13 1.9165 angle_coeff @angle:n4-s4-n4 harmonic 60.4 94.61 # SOURCE3 1 angle_coeff @angle:n4-s4-o harmonic 63.1 104.91 # SOURCE3 3 0.4370 angle_coeff @angle:na-s4-na harmonic 63.6 103.10 # SOURCE3 1 angle_coeff @angle:na-s4-o harmonic 66.4 109.75 # SOURCE3 10 2.6919 angle_coeff @angle:nh-s4-nh harmonic 69.0 92.24 # SOURCE3 1 angle_coeff @angle:nh-s4-o harmonic 68.3 107.54 # SOURCE3 3 0.0401 angle_coeff @angle:n-s4-n harmonic 68.6 91.30 # SOURCE3 1 angle_coeff @angle:n-s4-o harmonic 67.8 107.44 # SOURCE3_SOURCE5 9 1.2433 angle_coeff @angle:no-s4-no harmonic 63.5 83.40 # SOURCE3 1 angle_coeff @angle:no-s4-o harmonic 62.9 103.58 # SOURCE3 3 1.5109 angle_coeff @angle:oh-s4-oh harmonic 69.0 100.34 # SOURCE3 1 angle_coeff @angle:o-s4-o harmonic 72.9 114.11 # SOURCE3_SOURCE5 14 2.6371 angle_coeff @angle:o-s4-oh harmonic 69.3 110.10 # SOURCE4_SOURCE5 30 0.8834 angle_coeff @angle:o-s4-os harmonic 70.0 108.22 # SOURCE3_SOURCE5 19 1.5128 angle_coeff @angle:o-s4-p2 harmonic 76.2 106.77 # SOURCE3 1 angle_coeff @angle:o-s4-p3 harmonic 79.7 106.51 # SOURCE3 8 4.0943 angle_coeff @angle:o-s4-p4 harmonic 75.4 103.36 # SOURCE3 1 angle_coeff @angle:o-s4-p5 harmonic 85.3 96.95 # SOURCE3 1 angle_coeff @angle:o-s4-s4 harmonic 63.8 104.55 # SOURCE3 1 angle_coeff @angle:o-s4-s harmonic 61.7 112.22 # SOURCE3 4 2.8682 angle_coeff @angle:o-s4-s6 harmonic 64.3 102.84 # SOURCE3 1 angle_coeff @angle:o-s4-sh harmonic 60.5 107.51 # SOURCE3 3 0.7511 angle_coeff @angle:os-s4-os harmonic 71.4 94.07 # SOURCE3_SOURCE5 7 2.3843 angle_coeff @angle:o-s4-ss harmonic 60.0 109.49 # SOURCE3 5 1.8509 angle_coeff @angle:p2-s4-p2 harmonic 98.2 92.62 # SOURCE3 1 angle_coeff @angle:p3-s4-p3 harmonic 101.4 95.71 # SOURCE3 2 1.2239 angle_coeff @angle:p5-s4-p5 harmonic 104.7 93.86 # SOURCE3 1 angle_coeff @angle:s4-s4-s4 harmonic 65.4 90.17 # SOURCE3 1 angle_coeff @angle:s4-s4-s6 harmonic 65.4 90.17 # SOURCE3 1 angle_coeff @angle:s6-s4-s6 harmonic 64.2 93.52 # SOURCE3 1 angle_coeff @angle:sh-s4-sh harmonic 58.8 102.76 # SOURCE3 1 angle_coeff @angle:sh-s4-ss harmonic 58.9 102.64 # SOURCE3 1 angle_coeff @angle:s-s4-s harmonic 59.9 108.08 # SOURCE3 1 angle_coeff @angle:ss-s4-ss harmonic 61.0 95.47 # SOURCE3 1 angle_coeff @angle:br-s6-br harmonic 67.1 101.57 # SOURCE3 1 angle_coeff @angle:br-s6-c3 harmonic 63.0 98.99 # SOURCE3 1 angle_coeff @angle:br-s6-f harmonic 62.9 100.60 # SOURCE2 1 angle_coeff @angle:br-s6-o harmonic 63.9 107.58 # SOURCE3 6 0.3000 angle_coeff @angle:c1-s6-c1 harmonic 64.1 99.99 # SOURCE3 1 angle_coeff @angle:c1-s6-o harmonic 68.0 107.98 # SOURCE3_SOURCE5 7 0.4450 angle_coeff @angle:c2-s6-c2 harmonic 61.9 102.75 # SOURCE3 1 angle_coeff @angle:c2-s6-c3 harmonic 60.6 104.05 # SOURCE3 1 angle_coeff @angle:c2-s6-o harmonic 67.3 106.58 # SOURCE3 1 angle_coeff @angle:c3-s6-c3 harmonic 59.9 103.83 # SOURCE3_SOURCE5 74 2.0698 angle_coeff @angle:c3-s6-ca harmonic 60.8 103.17 # SOURCE3 1 angle_coeff @angle:c3-s6-cy harmonic 62.0 94.76 # 5/2017 11 0.5208 angle_coeff @angle:c3-s6-f harmonic 64.5 95.90 # SOURCE3_SOURCE5 9 2.4171 angle_coeff @angle:c3-s6-hs harmonic 44.2 100.62 # SOURCE3 1 angle_coeff @angle:c3-s6-i harmonic 50.9 97.74 # SOURCE3 1 angle_coeff @angle:c3-s6-n2 harmonic 62.7 112.48 # SOURCE4_SOURCE5 27 1.7086 angle_coeff @angle:c3-s6-n3 harmonic 64.2 101.97 # SOURCE4_SOURCE5 162 1.1030 angle_coeff @angle:c3-s6-n harmonic 63.0 103.44 # SOURCE3_SOURCE5 15 0.8616 angle_coeff @angle:c3-s6-n4 harmonic 60.9 99.40 # SOURCE3 3 0.4695 angle_coeff @angle:c3-s6-na harmonic 63.1 102.81 # SOURCE3 10 3.1256 angle_coeff @angle:c3-s6-nh harmonic 63.0 104.32 # SOURCE4_SOURCE5 92 1.5234 angle_coeff @angle:c3-s6-no harmonic 59.7 99.57 # SOURCE3 1 angle_coeff @angle:c3-s6-o harmonic 65.4 108.61 # SOURCE3_SOURCE5 1062 1.0758 angle_coeff @angle:c3-s6-oh harmonic 66.2 98.74 # SOURCE4_SOURCE5 121 0.7363 angle_coeff @angle:c3-s6-os harmonic 67.1 96.42 # SOURCE4_SOURCE5 70 0.5868 angle_coeff @angle:c3-s6-p2 harmonic 72.2 106.47 # SOURCE3 1 angle_coeff @angle:c3-s6-p3 harmonic 75.8 103.40 # SOURCE3 3 0.8516 angle_coeff @angle:c3-s6-p4 harmonic 70.8 104.12 # SOURCE3 1 angle_coeff @angle:c3-s6-p5 harmonic 76.7 103.46 # SOURCE3 1 angle_coeff @angle:c3-s6-s4 harmonic 61.4 98.10 # SOURCE3 1 angle_coeff @angle:c3-s6-s harmonic 60.3 104.50 # SOURCE3 1 angle_coeff @angle:c3-s6-s6 harmonic 60.2 101.95 # SOURCE3 1 angle_coeff @angle:c3-s6-sh harmonic 59.7 101.84 # SOURCE3 1 angle_coeff @angle:c3-s6-ss harmonic 59.4 102.47 # SOURCE3 3 1.7451 angle_coeff @angle:ca-s6-ca harmonic 61.5 103.08 # SOURCE3 1 angle_coeff @angle:ca-s6-o harmonic 67.9 104.09 # SOURCE4_SOURCE5 137 0.5743 angle_coeff @angle:c-s6-c3 harmonic 59.6 101.24 # SOURCE3 1 angle_coeff @angle:c-s6-c harmonic 59.1 99.82 # SOURCE3 1 angle_coeff @angle:cc-s6-o harmonic 66.7 103.76 # SOURCE4_SOURCE5 24 0.8201 angle_coeff @angle:cl-s6-cl harmonic 52.9 101.25 # SOURCE3 1 angle_coeff @angle:cl-s6-f harmonic 57.5 99.00 # SOURCE2 1 angle_coeff @angle:cl-s6-o harmonic 58.5 107.52 # SOURCE3_SOURCE5 6 0.2106 angle_coeff @angle:c-s6-o harmonic 63.8 107.97 # SOURCE3 1 angle_coeff @angle:c-s6-os harmonic 63.8 102.12 # SOURCE3 1 angle_coeff @angle:cx-s6-cx harmonic 86.2 54.70 # SOURCE2 1 angle_coeff @angle:cy-s6-o harmonic 63.6 110.64 # 5/2017 51 0.8806 angle_coeff @angle:f-s6-f harmonic 70.2 89.71 # SOURCE2_SOURCE5 22 1.8574 angle_coeff @angle:f-s6-o harmonic 70.5 106.54 # SOURCE3_SOURCE5 7 0.0793 angle_coeff @angle:hs-s6-hs harmonic 35.8 99.02 # SOURCE3 2 0.0595 angle_coeff @angle:hs-s6-n1 harmonic 54.7 97.27 # HF/6-31G* 1 angle_coeff @angle:hs-s6-o harmonic 51.5 107.68 # SOURCE3_SOURCE5 17 0.0882 angle_coeff @angle:i-s6-i harmonic 53.9 99.25 # SOURCE3 1 angle_coeff @angle:i-s6-o harmonic 48.1 108.82 # SOURCE3_SOURCE5 6 0.6545 angle_coeff @angle:n1-s6-n1 harmonic 83.7 95.52 # HF/6-31G* 1 angle_coeff @angle:n1-s6-o harmonic 78.3 107.52 # HF/6-31G* 1 angle_coeff @angle:n2-s6-n2 harmonic 75.1 98.61 # SOURCE3 1 angle_coeff @angle:n2-s6-o harmonic 70.8 119.10 # SOURCE3_SOURCE5 11 3.0533 angle_coeff @angle:n2-s6-oh harmonic 70.6 106.96 # SOURCE3 2 angle_coeff @angle:n2-s6-os harmonic 72.1 103.25 # SOURCE3 1 angle_coeff @angle:n3-s6-n3 harmonic 69.8 98.44 # SOURCE4_SOURCE5 16 0.3984 angle_coeff @angle:n3-s6-o harmonic 71.2 107.43 # SOURCE3_SOURCE5 319 1.1452 angle_coeff @angle:n3-s6-os harmonic 70.8 99.66 # SOURCE4_SOURCE5 27 0.8063 angle_coeff @angle:n4-s6-n4 harmonic 60.0 101.85 # SOURCE3 1 angle_coeff @angle:n4-s6-o harmonic 65.7 102.92 # SOURCE3 10 1.5434 angle_coeff @angle:na-s6-na harmonic 67.9 98.04 # SOURCE3 1 angle_coeff @angle:na-s6-o harmonic 70.3 105.82 # SOURCE3_SOURCE5 31 0.6987 angle_coeff @angle:nh-s6-nh harmonic 70.2 94.56 # SOURCE3 1 angle_coeff @angle:nh-s6-o harmonic 70.6 107.21 # SOURCE3_SOURCE5 106 1.3795 angle_coeff @angle:n-s6-n harmonic 66.0 104.16 # SOURCE3 1 angle_coeff @angle:n-s6-o harmonic 70.0 107.02 # SOURCE3_SOURCE5 63 1.7044 angle_coeff @angle:no-s6-no harmonic 61.2 91.63 # SOURCE3 1 angle_coeff @angle:no-s6-o harmonic 62.6 107.43 # SOURCE3 6 1.5494 angle_coeff @angle:n-s6-os harmonic 69.9 99.23 # SOURCE4_SOURCE5 10 0.9794 angle_coeff @angle:oh-s6-oh harmonic 71.6 100.34 # SOURCE3 6 0.0076 angle_coeff @angle:oh-s6-os harmonic 73.1 96.81 # SOURCE4_SOURCE5 74 0.8201 angle_coeff @angle:oh-s6-p2 harmonic 74.8 109.67 # SOURCE3 2 angle_coeff @angle:o-s6-o harmonic 73.6 120.05 # SOURCE4_SOURCE5 971 1.8153 angle_coeff @angle:o-s6-oh harmonic 72.5 108.05 # SOURCE3_SOURCE5 306 0.8954 angle_coeff @angle:o-s6-os harmonic 72.7 108.56 # SOURCE3_SOURCE5 346 1.4469 angle_coeff @angle:o-s6-p2 harmonic 76.6 106.61 # SOURCE3 1 angle_coeff @angle:o-s6-p3 harmonic 80.1 107.07 # SOURCE3 22 1.0550 angle_coeff @angle:o-s6-p4 harmonic 74.0 105.67 # SOURCE3 1 angle_coeff @angle:o-s6-p5 harmonic 81.6 106.64 # SOURCE3 1 angle_coeff @angle:o-s6-s4 harmonic 63.0 107.85 # SOURCE3 1 angle_coeff @angle:o-s6-s harmonic 63.5 110.29 # SOURCE3 6 2.2405 angle_coeff @angle:o-s6-s6 harmonic 63.5 106.07 # SOURCE3 1 angle_coeff @angle:o-s6-sh harmonic 62.5 106.81 # SOURCE3 6 0.6292 angle_coeff @angle:os-s6-os harmonic 72.7 98.70 # SOURCE3 1 angle_coeff @angle:o-s6-ss harmonic 62.0 107.43 # SOURCE3 10 1.1423 angle_coeff @angle:p3-s6-p3 harmonic 94.9 110.17 # SOURCE3 4 5.3678 angle_coeff @angle:p5-s6-p5 harmonic 99.2 104.49 # SOURCE3 1 angle_coeff @angle:s4-s6-s4 harmonic 61.5 101.99 # SOURCE3 1 angle_coeff @angle:s4-s6-s6 harmonic 65.4 90.17 # SOURCE3 1 angle_coeff @angle:s6-s6-s6 harmonic 61.1 103.29 # SOURCE3 1 angle_coeff @angle:sh-s6-sh harmonic 59.4 106.43 # SOURCE3 1 angle_coeff @angle:sh-s6-ss harmonic 60.4 102.64 # SOURCE3 1 angle_coeff @angle:s-s6-s harmonic 60.6 109.34 # SOURCE3 1 angle_coeff @angle:ss-s6-ss harmonic 60.5 101.82 # SOURCE3 1 angle_coeff @angle:br-sh-hs harmonic 43.6 95.64 # SOURCE3 1 angle_coeff @angle:c1-sh-hs harmonic 48.1 95.99 # calculated_based_on_C#C-SH 0 angle_coeff @angle:c2-sh-hs harmonic 45.7 96.79 # SOURCE4_SOURCE5 12 0.5703 angle_coeff @angle:c3-sh-hs harmonic 44.5 96.40 # SOURCE3_SOURCE5 191 0.6428 angle_coeff @angle:ca-sh-hs harmonic 46.0 95.50 # SOURCE4_SOURCE5 44 0.8350 angle_coeff @angle:cc-sh-hs harmonic 46.4 95.01 # SOURCE4_SOURCE5 23 1.3099 angle_coeff @angle:c-sh-hs harmonic 45.9 94.47 # SOURCE3_SOURCE5 41 0.9733 angle_coeff @angle:f-sh-hs harmonic 48.0 96.50 # SOURCE3 1 angle_coeff @angle:hs-sh-hs harmonic 37.3 93.00 # SOURCE3_SOURCE5 3 0.4777 angle_coeff @angle:hs-sh-i harmonic 37.2 96.44 # SOURCE3 1 angle_coeff @angle:hs-sh-n1 harmonic 51.6 93.51 # HF/6-31G* 1 angle_coeff @angle:hs-sh-n2 harmonic 48.1 95.82 # SOURCE3 5 3.1495 angle_coeff @angle:hs-sh-n harmonic 48.3 95.59 # SOURCE3 4 3.9065 angle_coeff @angle:hs-sh-n3 harmonic 48.0 95.98 # SOURCE3 3 1.1735 angle_coeff @angle:hs-sh-n4 harmonic 47.1 93.13 # SOURCE3 3 0.1675 angle_coeff @angle:hs-sh-na harmonic 48.0 97.38 # SOURCE3 9 1.0223 angle_coeff @angle:hs-sh-nh harmonic 47.4 101.11 # SOURCE3 1 angle_coeff @angle:hs-sh-no harmonic 47.3 92.93 # SOURCE3 1 angle_coeff @angle:hs-sh-o harmonic 48.1 109.23 # SOURCE3 2 0.0068 angle_coeff @angle:hs-sh-oh harmonic 48.7 98.64 # SOURCE3 2 0.0605 angle_coeff @angle:hs-sh-os harmonic 49.3 98.15 # SOURCE3 3 0.1661 angle_coeff @angle:hs-sh-p2 harmonic 56.5 99.12 # SOURCE3 10 5.4110 angle_coeff @angle:hs-sh-p3 harmonic 53.1 95.81 # SOURCE3 3 0.4396 angle_coeff @angle:hs-sh-p4 harmonic 54.0 94.22 # SOURCE3 4 0.7605 angle_coeff @angle:hs-sh-p5 harmonic 54.8 94.52 # SOURCE3 3 0.5589 angle_coeff @angle:hs-sh-s harmonic 41.0 102.87 # SOURCE3 2 angle_coeff @angle:hs-sh-s4 harmonic 42.1 92.16 # SOURCE3 3 1.6519 angle_coeff @angle:hs-sh-s6 harmonic 42.9 93.83 # SOURCE3 3 1.2561 angle_coeff @angle:hs-sh-sh harmonic 42.8 99.07 # SOURCE3 2 angle_coeff @angle:hs-sh-ss harmonic 42.6 99.17 # SOURCE3 3 0.2457 angle_coeff @angle:br-ss-br harmonic 67.0 102.92 # SOURCE3 1 angle_coeff @angle:br-ss-c3 harmonic 62.9 99.03 # SOURCE3 1 angle_coeff @angle:c1-ss-c1 harmonic 65.9 98.30 # SOURCE2 1 angle_coeff @angle:c1-ss-c3 harmonic 61.8 101.86 # SOURCE2_SOURCE5 24 1.0923 angle_coeff @angle:c2-ss-c2 harmonic 63.7 99.56 # SOURCE3 1 angle_coeff @angle:c2-ss-c3 harmonic 61.5 100.37 # SOURCE4 100 2.3280 angle_coeff @angle:c2-ss-cy harmonic 65.0 89.25 # 5/2017 24 0.5146 angle_coeff @angle:c2-ss-n2 harmonic 64.5 106.76 # SOURCE3 1 angle_coeff @angle:c2-ss-na harmonic 65.0 100.51 # SOURCE3 6 6.9702 angle_coeff @angle:c2-ss-os harmonic 69.8 89.76 # SOURCE3 1 angle_coeff @angle:c2-ss-ss harmonic 64.3 92.26 # SOURCE3 1 angle_coeff @angle:c3-ss-c3 harmonic 60.2 99.24 # SOURCE3_SOURCE5 443 1.3973 angle_coeff @angle:c3-ss-ca harmonic 60.3 102.10 # SOURCE4_SOURCE5 393 1.3148 angle_coeff @angle:c3-ss-cc harmonic 61.1 100.64 # CORR_SOURCE5 118 1.6668 angle_coeff @angle:c3-ss-cd harmonic 61.1 100.64 # CORR_SOURCE5 118 1.6668 angle_coeff @angle:c3-ss-cl harmonic 56.2 99.40 # SOURCE2 1 angle_coeff @angle:c3-ss-cy harmonic 61.6 94.24 # 5/2017 88 0.5356 angle_coeff @angle:c3-ss-f harmonic 63.0 97.49 # SOURCE3 1 angle_coeff @angle:c3-ss-i harmonic 56.0 100.00 # SOURCE3 1 angle_coeff @angle:c3-ss-n1 harmonic 65.5 98.44 # HF/6-31G* 1 angle_coeff @angle:c3-ss-n2 harmonic 65.7 96.08 # SOURCE3_SOURCE5 11 1.2317 angle_coeff @angle:c3-ss-n3 harmonic 63.7 98.83 # SOURCE3 3 0.2909 angle_coeff @angle:c3-ss-n harmonic 63.2 100.30 # SOURCE3 4 0.6579 angle_coeff @angle:c3-ss-n4 harmonic 62.6 97.79 # SOURCE3 3 0.2002 angle_coeff @angle:c3-ss-na harmonic 64.3 96.59 # SOURCE3_SOURCE5 21 1.0132 angle_coeff @angle:c3-ss-nh harmonic 63.4 100.63 # SOURCE3 1 angle_coeff @angle:c3-ss-no harmonic 62.1 98.62 # SOURCE3 1 angle_coeff @angle:c3-ss-o harmonic 64.4 106.99 # SOURCE3_SOURCE5 11 1.0097 angle_coeff @angle:c3-ss-oh harmonic 64.8 98.28 # SOURCE3 2 1.4326 angle_coeff @angle:c3-ss-os harmonic 64.6 98.21 # SOURCE3 4 1.7097 angle_coeff @angle:c3-ss-p2 harmonic 79.9 98.41 # SOURCE3 8 0.9454 angle_coeff @angle:c3-ss-p3 harmonic 76.0 98.70 # SOURCE3 3 0.0356 angle_coeff @angle:c3-ss-p4 harmonic 76.7 98.16 # SOURCE3 4 0.1361 angle_coeff @angle:c3-ss-p5 harmonic 75.6 100.06 # SOURCE4_SOURCE5 62 1.0141 angle_coeff @angle:c3-ss-s4 harmonic 59.9 96.37 # SOURCE3 3 0.0202 angle_coeff @angle:c3-ss-s harmonic 59.7 101.90 # SOURCE3 1 angle_coeff @angle:c3-ss-s6 harmonic 60.8 96.76 # SOURCE3 3 1.5680 angle_coeff @angle:c3-ss-sh harmonic 60.1 101.93 # SOURCE3 1 angle_coeff @angle:c3-ss-ss harmonic 59.6 103.39 # SOURCE4_SOURCE5 237 1.0715 angle_coeff @angle:ca-ss-ca harmonic 62.4 98.83 # SOURCE4_SOURCE5 225 1.3938 angle_coeff @angle:ca-ss-cc harmonic 66.0 89.47 # CORR_SOURCE5 200 1.1779 angle_coeff @angle:ca-ss-cd harmonic 66.0 89.47 # CORR_SOURCE5 200 1.1779 angle_coeff @angle:ca-ss-cl harmonic 56.4 101.05 # SOURCE3 1 angle_coeff @angle:ca-ss-n harmonic 67.6 90.99 # SOURCE3_SOURCE5 5 0.5202 angle_coeff @angle:ca-ss-na harmonic 64.6 99.32 # SOURCE3 1 angle_coeff @angle:ca-ss-nc harmonic 67.9 94.76 # SOURCE3 1 angle_coeff @angle:ca-ss-nd harmonic 67.9 94.76 # SOURCE3 1 angle_coeff @angle:ca-ss-ss harmonic 59.8 105.13 # SOURCE4_SOURCE5 69 1.0007 angle_coeff @angle:c-ss-c2 harmonic 64.9 92.43 # SOURCE3 1 angle_coeff @angle:c-ss-c3 harmonic 60.9 99.16 # SOURCE3_SOURCE5 108 1.2072 angle_coeff @angle:c-ss-c harmonic 60.9 101.40 # SOURCE3 1 angle_coeff @angle:c-ss-cc harmonic 63.7 94.89 # SOURCE4_SOURCE5 32 1.7205 angle_coeff @angle:cc-ss-cc harmonic 66.2 90.24 # SOURCE3_SOURCE5 652 1.5043 angle_coeff @angle:cc-ss-cd harmonic 66.0 90.76 # SOURCE4_SOURCE5 157 1.7485 angle_coeff @angle:cc-ss-n harmonic 67.1 93.58 # SOURCE3_SOURCE5 6 2.0175 angle_coeff @angle:cc-ss-na harmonic 65.0 99.33 # SOURCE3 18 angle_coeff @angle:cc-ss-nc harmonic 69.0 93.22 # CORR_SOURCE5 25 1.5563 angle_coeff @angle:cc-ss-os harmonic 66.1 98.81 # SOURCE3 2 2.1583 angle_coeff @angle:cc-ss-ss harmonic 63.5 93.80 # CORR_SOURCE5 31 0.9858 angle_coeff @angle:cd-ss-cd harmonic 66.2 90.24 # SOURCE3_SOURCE5 652 1.5043 angle_coeff @angle:cd-ss-n harmonic 67.1 93.58 # SOURCE3_SOURCE5 6 2.0175 angle_coeff @angle:cd-ss-na harmonic 65.0 99.33 # SOURCE3 18 2.5847 angle_coeff @angle:cd-ss-nd harmonic 69.0 93.22 # CORR_SOURCE5 25 1.5563 angle_coeff @angle:cd-ss-os harmonic 66.1 98.81 # SOURCE3 2 angle_coeff @angle:cd-ss-ss harmonic 63.5 93.80 # CORR_SOURCE5 31 0.9858 angle_coeff @angle:cl-ss-cl harmonic 52.4 103.37 # SOURCE3 1 angle_coeff @angle:cx-ss-cx harmonic 86.7 48.30 # SOURCE2 1 angle_coeff @angle:f-ss-f harmonic 66.2 98.30 # SOURCE2 1 angle_coeff @angle:f-ss-ss harmonic 59.3 108.30 # SOURCE2 1 angle_coeff @angle:i-ss-i harmonic 58.1 106.29 # SOURCE3 1 angle_coeff @angle:n1-ss-n1 harmonic 73.1 96.96 # HF/6-31G* 1 angle_coeff @angle:n2-ss-n2 harmonic 71.1 96.75 # SOURCE3 1 angle_coeff @angle:n3-ss-n3 harmonic 66.4 102.34 # SOURCE3 1 angle_coeff @angle:n4-ss-n4 harmonic 63.5 101.19 # SOURCE3 1 angle_coeff @angle:na-ss-na harmonic 65.9 102.81 # SOURCE3 1 angle_coeff @angle:nc-ss-nc harmonic 72.0 97.99 # CORR_SOURCE5 29 0.5000 angle_coeff @angle:nd-ss-nd harmonic 72.0 97.99 # CORR_SOURCE5 29 0.5000 angle_coeff @angle:nh-ss-nh harmonic 65.2 107.89 # SOURCE3 1 angle_coeff @angle:n-ss-n harmonic 66.1 103.10 # SOURCE3 1 angle_coeff @angle:no-ss-no harmonic 61.4 106.43 # SOURCE3 1 angle_coeff @angle:oh-ss-oh harmonic 68.0 104.25 # SOURCE3 1 angle_coeff @angle:o-ss-o harmonic 71.2 119.30 # SOURCE2 1 angle_coeff @angle:o-ss-p5 harmonic 78.7 106.41 # SOURCE3 1 angle_coeff @angle:o-ss-s6 harmonic 62.5 105.39 # SOURCE3 1 angle_coeff @angle:os-ss-os harmonic 67.8 102.99 # SOURCE3 1 angle_coeff @angle:o-ss-ss harmonic 61.6 112.70 # SOURCE2 1 angle_coeff @angle:p2-ss-p2 harmonic 105.5 99.52 # SOURCE3 1 angle_coeff @angle:p3-ss-p3 harmonic 96.8 101.67 # SOURCE3 1 angle_coeff @angle:p5-ss-p5 harmonic 104.6 87.37 # SOURCE3_SOURCE5 11 1.2491 angle_coeff @angle:s4-ss-s4 harmonic 60.9 96.08 # SOURCE3 1 angle_coeff @angle:s4-ss-s6 harmonic 59.9 101.26 # SOURCE3 1 angle_coeff @angle:s6-ss-s6 harmonic 60.5 101.81 # SOURCE3 1 angle_coeff @angle:sh-ss-sh harmonic 60.3 107.54 # SOURCE3 1 angle_coeff @angle:sh-ss-ss harmonic 60.5 106.53 # SOURCE3 1 angle_coeff @angle:s-ss-s harmonic 57.7 115.04 # SOURCE3 1 angle_coeff @angle:ss-ss-ss harmonic 60.0 107.93 # SOURCE4_SOURCE5 72 1.6368 angle_coeff @angle:c3-sx-ca harmonic 61.2 96.64 # SOURCE4_SOURCE5 41 0.4942 angle_coeff @angle:c3-sx-cc harmonic 61.9 95.18 # SOURCE4_SOURCE5 41 0.6549 angle_coeff @angle:c3-sx-ce harmonic 61.8 95.29 # SOURCE3_SOURCE5 10 0.5723 angle_coeff @angle:c3-sx-cf harmonic 61.8 95.29 # SOURCE3_SOURCE5 7 0.8172 angle_coeff @angle:c3-sx-ne harmonic 64.8 90.06 # SOURCE3 5 1.9627 angle_coeff @angle:c3-sx-nf harmonic 64.8 90.06 # SOURCE3 5 angle_coeff @angle:c3-sx-o harmonic 64.1 107.52 # SOURCE3_SOURCE5 84 0.7996 angle_coeff @angle:c3-sx-pe harmonic 76.6 94.32 # SOURCE3 7 0.5547 angle_coeff @angle:c3-sx-pf harmonic 76.6 94.32 # SOURCE3 7 angle_coeff @angle:c3-sx-px harmonic 73.9 96.46 # SOURCE3 3 1.3351 angle_coeff @angle:c3-sx-py harmonic 73.8 95.67 # SOURCE3 1 angle_coeff @angle:c3-sx-sx harmonic 57.0 91.47 # SOURCE3 4 1.9919 angle_coeff @angle:c3-sx-sy harmonic 58.5 95.47 # SOURCE3 3 2.8422 angle_coeff @angle:ca-sx-ca harmonic 61.8 95.75 # SOURCE3_SOURCE5 14 1.8607 angle_coeff @angle:ca-sx-o harmonic 64.7 107.15 # SOURCE4_SOURCE5 86 0.9103 angle_coeff @angle:c-sx-c3 harmonic 61.5 92.71 # SOURCE3 3 0.3095 angle_coeff @angle:c-sx-c harmonic 62.8 86.85 # SOURCE3 1 angle_coeff @angle:cc-sx-o harmonic 65.8 104.81 # SOURCE4_SOURCE5 45 1.5594 angle_coeff @angle:ce-sx-ce harmonic 62.3 94.96 # SOURCE3 1 angle_coeff @angle:ce-sx-o harmonic 64.5 108.23 # SOURCE3_SOURCE5 27 0.8358 angle_coeff @angle:cf-sx-cf harmonic 62.3 94.96 # SOURCE3 1 angle_coeff @angle:cf-sx-o harmonic 64.5 108.23 # SOURCE3_SOURCE5 22 0.9547 angle_coeff @angle:c-sx-o harmonic 63.4 106.17 # SOURCE3 5 0.9477 angle_coeff @angle:ne-sx-ne harmonic 61.1 106.45 # SOURCE3_SOURCE5 5 1.4815 angle_coeff @angle:ne-sx-o harmonic 65.1 109.81 # SOURCE3_SOURCE5 13 1.0385 angle_coeff @angle:nf-sx-nf harmonic 61.1 106.45 # SOURCE3_SOURCE5 5 1.4815 angle_coeff @angle:nf-sx-o harmonic 65.1 109.81 # SOURCE3_SOURCE5 6 0.5536 angle_coeff @angle:o-sx-pe harmonic 77.0 106.43 # SOURCE3 9 2.8345 angle_coeff @angle:o-sx-pf harmonic 77.0 106.43 # SOURCE3 9 angle_coeff @angle:o-sx-px harmonic 75.2 104.77 # SOURCE3 3 1.9810 angle_coeff @angle:o-sx-py harmonic 73.1 109.13 # SOURCE3 7 5.6840 angle_coeff @angle:o-sx-sx harmonic 55.7 104.65 # SOURCE3 6 3.0524 angle_coeff @angle:o-sx-sy harmonic 59.4 103.41 # SOURCE3 5 0.9618 angle_coeff @angle:pe-sx-pe harmonic 99.2 92.62 # SOURCE3 1 angle_coeff @angle:pf-sx-pf harmonic 99.2 92.62 # SOURCE3 1 angle_coeff @angle:py-sx-py harmonic 110.1 69.23 # SOURCE3 3 17.4143 angle_coeff @angle:sx-sx-sx harmonic 58.6 84.90 # SOURCE3 1 angle_coeff @angle:sy-sx-sy harmonic 59.2 93.52 # SOURCE3 1 angle_coeff @angle:c3-sy-ca harmonic 60.1 103.93 # SOURCE4_SOURCE5 136 0.4172 angle_coeff @angle:c3-sy-cc harmonic 60.8 101.95 # SOURCE4_SOURCE5 32 1.4362 angle_coeff @angle:c3-sy-ce harmonic 60.3 103.53 # SOURCE3_SOURCE5 11 1.3594 angle_coeff @angle:c3-sy-cf harmonic 60.3 103.53 # SOURCE3_SOURCE5 8 1.7429 angle_coeff @angle:c3-sy-ne harmonic 64.1 102.19 # SOURCE3_SOURCE5 11 3.1966 angle_coeff @angle:c3-sy-nf harmonic 64.1 102.19 # SOURCE3_SOURCE5 6 2.3703 angle_coeff @angle:c3-sy-o harmonic 65.4 107.85 # SOURCE3_SOURCE5 283 0.5690 angle_coeff @angle:c3-sy-pe harmonic 71.5 106.03 # SOURCE3 6 2.6117 angle_coeff @angle:c3-sy-pf harmonic 71.5 106.03 # SOURCE3 6 angle_coeff @angle:c3-sy-px harmonic 71.5 103.62 # SOURCE3 3 0.7078 angle_coeff @angle:c3-sy-py harmonic 73.2 103.39 # SOURCE3 3 0.4563 angle_coeff @angle:c3-sy-sx harmonic 56.1 104.64 # SOURCE3 3 4.6276 angle_coeff @angle:c3-sy-sy harmonic 57.2 100.78 # SOURCE3 4 1.1633 angle_coeff @angle:ca-sy-ca harmonic 60.3 104.44 # SOURCE4_SOURCE5 55 1.7845 angle_coeff @angle:ca-sy-cc harmonic 60.2 105.09 # SOURCE4_SOURCE5 10 0.3628 angle_coeff @angle:ca-sy-n3 harmonic 64.0 102.44 # SOURCE4_SOURCE5 407 1.1038 angle_coeff @angle:ca-sy-n harmonic 62.8 105.37 # SOURCE4_SOURCE5 122 1.2203 angle_coeff @angle:ca-sy-ne harmonic 64.2 103.01 # SOURCE4_SOURCE5 36 2.1672 angle_coeff @angle:ca-sy-nh harmonic 62.8 105.50 # SOURCE4_SOURCE5 205 1.5936 angle_coeff @angle:ca-sy-o harmonic 65.8 108.35 # SOURCE3_SOURCE5 1362 0.6985 angle_coeff @angle:ca-sy-oh harmonic 65.5 101.30 # SOURCE4_SOURCE5 94 0.8210 angle_coeff @angle:ca-sy-os harmonic 67.5 92.98 # SOURCE3 1 angle_coeff @angle:c-sy-c3 harmonic 59.7 101.25 # SOURCE3 3 1.1850 angle_coeff @angle:c-sy-c harmonic 59.2 99.81 # SOURCE3 1 angle_coeff @angle:cc-sy-n3 harmonic 64.1 102.53 # CORR_SOURCE5 35 0.5689 angle_coeff @angle:cc-sy-o harmonic 66.1 107.89 # CORR_SOURCE5 130 0.8911 angle_coeff @angle:cd-sy-n3 harmonic 64.1 102.53 # CORR_SOURCE5 35 0.5689 angle_coeff @angle:cd-sy-nh harmonic 65.5 97.20 # SOURCE4_SOURCE5 12 0.2429 angle_coeff @angle:cd-sy-o harmonic 66.1 107.89 # CORR_SOURCE5 130 0.8911 angle_coeff @angle:ce-sy-ce harmonic 60.9 102.78 # SOURCE3 1 angle_coeff @angle:ce-sy-o harmonic 65.8 108.38 # SOURCE3_SOURCE5 66 0.9753 angle_coeff @angle:cf-sy-cf harmonic 60.9 102.78 # SOURCE3 1 angle_coeff @angle:cf-sy-o harmonic 65.8 108.38 # SOURCE3_SOURCE5 56 1.0516 angle_coeff @angle:c-sy-o harmonic 64.0 107.48 # SOURCE3_SOURCE5 16 0.7996 angle_coeff @angle:f-sy-o harmonic 20.1 105.57 # SOURCE4_SOURCE5 16 0.2021 angle_coeff @angle:n2-sy-o harmonic 69.6 123.53 # SOURCE4 6 1.2388 angle_coeff @angle:n3-sy-ne harmonic 68.1 101.93 # SOURCE4_SOURCE5 15 1.4395 angle_coeff @angle:n3-sy-o harmonic 70.4 107.13 # SOURCE4_SOURCE5 863 1.1609 angle_coeff @angle:na-sy-na harmonic 67.7 98.04 # SOURCE3 1 angle_coeff @angle:nc-sy-nc harmonic 75.2 98.04 # SOURCE3 2 angle_coeff @angle:nd-sy-nd harmonic 75.2 98.04 # SOURCE3 2 angle_coeff @angle:ne-sy-ne harmonic 69.8 98.62 # SOURCE3 1 angle_coeff @angle:ne-sy-o harmonic 70.3 109.65 # SOURCE3_SOURCE5 101 1.9902 angle_coeff @angle:nf-sy-nf harmonic 69.8 98.62 # SOURCE3 1 angle_coeff @angle:nf-sy-o harmonic 70.3 109.65 # SOURCE3_SOURCE5 87 1.9451 angle_coeff @angle:nh-sy-o harmonic 70.2 106.23 # SOURCE4_SOURCE5 319 1.7353 angle_coeff @angle:n-sy-o harmonic 69.7 107.54 # SOURCE4_SOURCE5 155 1.8699 angle_coeff @angle:o-sy-o harmonic 72.5 121.41 # SOURCE3_SOURCE5 734 0.8526 angle_coeff @angle:o-sy-oh harmonic 72.3 106.68 # SOURCE3_SOURCE5 166 0.5588 angle_coeff @angle:o-sy-os harmonic 70.6 107.52 # SOURCE4_SOURCE5 38 1.6656 angle_coeff @angle:o-sy-pe harmonic 75.4 106.90 # SOURCE3 12 1.4524 angle_coeff @angle:o-sy-pf harmonic 75.4 106.90 # SOURCE3 12 angle_coeff @angle:o-sy-px harmonic 74.5 106.17 # SOURCE3 6 0.7059 angle_coeff @angle:o-sy-py harmonic 76.5 106.67 # SOURCE3 10 0.6478 angle_coeff @angle:o-sy-sx harmonic 58.6 106.33 # SOURCE3 10 2.0456 angle_coeff @angle:o-sy-sy harmonic 58.8 106.19 # SOURCE3 12 0.1754 angle_coeff @angle:py-sy-py harmonic 92.8 104.49 # SOURCE3 1 angle_coeff @angle:sx-sy-sx harmonic 56.7 101.99 # SOURCE3 1 angle_coeff @angle:sy-sy-sy harmonic 56.5 103.29 # SOURCE3 1 angle_coeff @angle:c2-c1-cf harmonic 58.2 179.05 # SOURCE4_SOURCE5 9 0.3913 angle_coeff @angle:c3-c1-ch harmonic 55.9 178.43 # SOURCE4_SOURCE5 95 0.5682 angle_coeff @angle:nf-c1-s harmonic 58.4 175.82 # SOURCE4_SOURCE5 15 0.2067 angle_coeff @angle:br-c2-cf harmonic 62.9 121.53 # SOURCE4_SOURCE5 11 0.7009 angle_coeff @angle:cd-c2-h4 harmonic 49.3 119.85 # SOURCE4_SOURCE5 16 0.8001 angle_coeff @angle:cd-c2-nh harmonic 68.6 123.12 # SOURCE4_SOURCE5 17 1.2171 angle_coeff @angle:cd-c2-o harmonic 72.8 123.59 # SOURCE4_SOURCE5 6 0.0560 angle_coeff @angle:cf-c2-cl harmonic 57.9 123.47 # SOURCE4_SOURCE5 30 1.0225 angle_coeff @angle:cf-c2-h4 harmonic 49.1 122.31 # SOURCE4_SOURCE5 145 1.6214 angle_coeff @angle:cf-c2-na harmonic 68.2 124.17 # SOURCE4_SOURCE5 6 1.9423 angle_coeff @angle:cf-c2-nh harmonic 69.6 120.71 # SOURCE4_SOURCE5 150 2.3947 angle_coeff @angle:cf-c2-no harmonic 68.2 119.65 # SOURCE4_SOURCE5 5 0.9817 angle_coeff @angle:cf-c2-o harmonic 73.3 123.37 # SOURCE4_SOURCE5 9 1.0481 angle_coeff @angle:cf-c2-oh harmonic 70.6 123.13 # SOURCE4_SOURCE5 62 1.7479 angle_coeff @angle:cf-c2-os harmonic 70.1 122.80 # SOURCE4_SOURCE5 98 2.2743 angle_coeff @angle:h4-c2-nf harmonic 52.5 119.51 # SOURCE4_SOURCE5 42 1.6302 angle_coeff @angle:h5-c2-nf harmonic 52.4 119.85 # SOURCE4_SOURCE5 27 1.3790 angle_coeff @angle:nf-c2-os harmonic 74.5 118.76 # SOURCE4 5 angle_coeff @angle:nf-c2-ss harmonic 65.2 120.51 # SOURCE4_SOURCE5 23 2.4188 angle_coeff @angle:n-c2-nf harmonic 70.9 125.34 # SOURCE4_SOURCE5 15 1.5591 angle_coeff @angle:ca-c3-cf harmonic 63.6 112.21 # SOURCE4_SOURCE5 93 1.2595 angle_coeff @angle:cd-c3-cx harmonic 63.7 112.40 # 5/2017 1 angle_coeff @angle:c-c3-cf harmonic 63.5 111.89 # SOURCE4_SOURCE5 59 1.5769 angle_coeff @angle:cd-c3-hx harmonic 47.1 111.01 # SOURCE4_SOURCE5 10 0.7123 angle_coeff @angle:cd-c3-n2 harmonic 67.1 110.31 # SOURCE4_SOURCE5 21 0.5628 angle_coeff @angle:cd-c3-n4 harmonic 64.6 115.58 # SOURCE4_SOURCE5 6 1.1723 angle_coeff @angle:cd-c3-na harmonic 66.3 113.15 # SOURCE4_SOURCE5 10 0.6466 angle_coeff @angle:cd-c3-p5 harmonic 76.0 116.23 # SOURCE4_SOURCE5 6 0.7766 angle_coeff @angle:cf-c3-cf harmonic 63.8 111.47 # SOURCE4_SOURCE5 35 0.5985 angle_coeff @angle:cf-c3-n harmonic 66.8 110.22 # SOURCE4_SOURCE5 10 1.0919 angle_coeff @angle:cf-c3-oh harmonic 67.7 111.19 # SOURCE4_SOURCE5 57 1.5702 angle_coeff @angle:cf-c3-os harmonic 68.1 109.50 # SOURCE4_SOURCE5 55 1.8883 angle_coeff @angle:cf-c3-ss harmonic 61.4 110.72 # SOURCE4_SOURCE5 12 1.7025 angle_coeff @angle:cd-ca-cq harmonic 64.0 124.30 # SOURCE4_SOURCE5 10 0.6423 angle_coeff @angle:cf-ca-na harmonic 66.6 119.92 # SOURCE4_SOURCE5 29 0.5242 angle_coeff @angle:ch-ca-cq harmonic 65.2 121.53 # SOURCE4_SOURCE5 12 0.1831 angle_coeff @angle:cl-ca-cq harmonic 57.6 120.39 # SOURCE4_SOURCE5 34 0.5366 angle_coeff @angle:cq-ca-f harmonic 66.8 119.42 # SOURCE4_SOURCE5 30 0.2799 angle_coeff @angle:cq-ca-h4 harmonic 47.9 120.09 # SOURCE4_SOURCE5 35 0.4098 angle_coeff @angle:cq-ca-na harmonic 71.9 108.79 # SOURCE4_SOURCE5 349 0.5003 angle_coeff @angle:cq-ca-nb harmonic 68.5 123.58 # SOURCE4_SOURCE5 79 0.8527 angle_coeff @angle:cq-ca-nh harmonic 67.9 121.56 # SOURCE4_SOURCE5 19 0.6123 angle_coeff @angle:cq-ca-oh harmonic 69.0 120.85 # SOURCE4_SOURCE5 29 1.4592 angle_coeff @angle:cq-ca-ss harmonic 63.9 111.17 # SOURCE4_SOURCE5 16 2.4162 angle_coeff @angle:ca-c-nf harmonic 67.6 114.71 # SOURCE4_SOURCE5 9 0.7464 angle_coeff @angle:br-cd-c harmonic 63.8 116.28 # SOURCE4_SOURCE5 24 1.3164 angle_coeff @angle:br-cd-cd harmonic 62.0 124.05 # SOURCE4_SOURCE5 23 1.9356 angle_coeff @angle:br-cd-cc harmonic 62.3 124.23 # SOURCE4_SOURCE5 84 2.2845 angle_coeff @angle:br-cd-na harmonic 64.5 121.58 # SOURCE4_SOURCE5 13 0.9881 angle_coeff @angle:ca-cd-cf harmonic 62.2 127.01 # SOURCE4_SOURCE5 27 1.6430 angle_coeff @angle:ca-cd-nh harmonic 66.8 122.13 # SOURCE4_SOURCE5 11 2.0536 angle_coeff @angle:cd-c-cf harmonic 64.4 115.57 # SOURCE4_SOURCE5 8 1.2130 angle_coeff @angle:cd-cd-f harmonic 66.4 119.19 # SOURCE4_SOURCE5 19 1.0481 angle_coeff @angle:c-cd-ch harmonic 65.0 117.88 # SOURCE4_SOURCE5 19 0.6396 angle_coeff @angle:cd-cd-sy harmonic 59.2 128.25 # SOURCE4_SOURCE5 12 0.8482 angle_coeff @angle:cc-cd-f harmonic 67.3 121.19 # SOURCE4_SOURCE5 54 0.6386 angle_coeff @angle:cc-cd-no harmonic 65.7 128.69 # SOURCE4_SOURCE5 197 1.4212 angle_coeff @angle:c-cd-f harmonic 66.0 116.98 # SOURCE4_SOURCE5 33 0.4384 angle_coeff @angle:ch-cd-na harmonic 67.3 122.61 # SOURCE4_SOURCE5 7 1.0826 angle_coeff @angle:ch-cd-ss harmonic 61.8 120.73 # SOURCE4_SOURCE5 15 0.9326 angle_coeff @angle:cd-c-h4 harmonic 47.1 114.83 # SOURCE4_SOURCE5 20 0.4400 angle_coeff @angle:cl-cd-na harmonic 59.4 121.12 # SOURCE4_SOURCE5 25 0.9015 angle_coeff @angle:cl-cd-ss harmonic 57.8 119.85 # SOURCE4_SOURCE5 16 0.8775 angle_coeff @angle:c-cd-nf harmonic 67.0 119.88 # SOURCE4 6 angle_coeff @angle:cd-c-s harmonic 62.1 126.28 # SOURCE4_SOURCE5 57 2.2083 angle_coeff @angle:cd-c-ss harmonic 62.4 112.40 # SOURCE4_SOURCE5 32 1.0830 angle_coeff @angle:cx-cd-nc harmonic 67.8 119.81 # 5/2017 2 angle_coeff @angle:cx-cd-os harmonic 68.1 118.07 # SOURCE4_SOURCE5 13 0.0898 angle_coeff @angle:cc-c-cx harmonic 63.3 117.59 # 5/2017 1 angle_coeff @angle:cc-c-nc harmonic 68.6 113.75 # SOURCE4_SOURCE5 14 0.0860 angle_coeff @angle:cf-c-cx harmonic 63.0 117.91 # 5/2017 13 0.7631 angle_coeff @angle:cf-c-h4 harmonic 46.7 114.89 # SOURCE4_SOURCE5 94 0.4993 angle_coeff @angle:cf-c-ss harmonic 62.8 110.49 # SOURCE4_SOURCE5 8 0.5728 angle_coeff @angle:na-cd-no harmonic 68.3 124.59 # SOURCE4_SOURCE5 114 0.8160 angle_coeff @angle:na-cd-oh harmonic 72.9 117.48 # SOURCE4_SOURCE5 23 1.0304 angle_coeff @angle:na-cd-sx harmonic 63.2 117.02 # SOURCE4_SOURCE5 19 0.3766 angle_coeff @angle:na-cd-sy harmonic 63.1 120.46 # SOURCE4_SOURCE5 8 1.7069 angle_coeff @angle:nd-cd-no harmonic 69.3 121.73 # SOURCE4_SOURCE5 10 0.8384 angle_coeff @angle:nc-cd-nc harmonic 71.9 128.07 # SOURCE4_SOURCE5 10 0.4198 angle_coeff @angle:nc-cd-nf harmonic 69.9 129.01 # SOURCE4_SOURCE5 13 1.6879 angle_coeff @angle:nc-cd-no harmonic 70.2 122.75 # SOURCE4_SOURCE5 64 0.2909 angle_coeff @angle:nc-cd-sh harmonic 62.8 124.97 # SOURCE4_SOURCE5 13 0.8081 angle_coeff @angle:nc-cd-sx harmonic 60.9 127.74 # SOURCE4_SOURCE5 19 0.3234 angle_coeff @angle:nc-cd-sy harmonic 62.9 123.03 # SOURCE4_SOURCE5 20 1.2273 angle_coeff @angle:nf-cd-ss harmonic 64.8 117.03 # SOURCE4_SOURCE5 10 0.2421 angle_coeff @angle:n-cd-n2 harmonic 73.2 119.42 # SOURCE4_SOURCE5 13 0.1189 angle_coeff @angle:no-cd-os harmonic 71.1 117.55 # SOURCE4_SOURCE5 82 0.2764 angle_coeff @angle:no-cd-ss harmonic 63.2 121.06 # SOURCE4_SOURCE5 23 0.2526 angle_coeff @angle:ca-cc-cf harmonic 64.6 124.90 # SOURCE4_SOURCE5 32 1.6591 angle_coeff @angle:ca-cc-na harmonic 66.3 123.45 # SOURCE4 39 angle_coeff @angle:cd-cc-cg harmonic 65.0 125.79 # SOURCE4_SOURCE5 54 1.7418 angle_coeff @angle:cd-cc-cy harmonic 64.3 121.68 # 5/2017 4 2.0175 angle_coeff @angle:cd-cc-nd harmonic 69.8 123.82 # SOURCE4_SOURCE5 14 0.3678 angle_coeff @angle:cc-cc-cy harmonic 62.6 124.39 # 5/2017 2 0.0292 angle_coeff @angle:cf-cc-nc harmonic 68.7 123.98 # SOURCE4_SOURCE5 5 2.4219 angle_coeff @angle:c-cc-h4 harmonic 46.6 118.19 # SOURCE4_SOURCE5 8 0.2226 angle_coeff @angle:na-cc-nh harmonic 71.8 117.28 # SOURCE4_SOURCE5 54 1.7570 angle_coeff @angle:na-cc-ss harmonic 66.4 111.46 # SOURCE4 20 angle_coeff @angle:nc-cc-nc harmonic 69.8 125.70 # SOURCE4_SOURCE5 18 0.6787 angle_coeff @angle:oh-cc-os harmonic 75.7 111.61 # SOURCE4_SOURCE5 6 1.1909 angle_coeff @angle:c2-cf-cl harmonic 57.8 119.76 # SOURCE4_SOURCE5 38 1.3369 angle_coeff @angle:c2-cf-h4 harmonic 48.6 124.55 # SOURCE4_SOURCE5 32 1.8945 angle_coeff @angle:c2-cf-n1 harmonic 72.3 118.23 # SOURCE4_SOURCE5 11 1.2780 angle_coeff @angle:c2-cf-na harmonic 69.1 119.19 # SOURCE4_SOURCE5 5 0.8452 angle_coeff @angle:c2-cf-oh harmonic 70.1 123.70 # SOURCE4_SOURCE5 17 1.7138 angle_coeff @angle:c3-cf-ch harmonic 64.0 117.22 # SOURCE4_SOURCE5 26 1.7890 angle_coeff @angle:c3-cf-ne harmonic 66.9 120.68 # SOURCE4_SOURCE5 7 2.0560 angle_coeff @angle:c3-cf-nh harmonic 65.6 119.56 # SOURCE4_SOURCE5 5 1.0524 angle_coeff @angle:ca-cf-cf harmonic 63.6 119.54 # SOURCE4_SOURCE5 18 1.9239 angle_coeff @angle:ca-cf-cl harmonic 57.9 114.59 # SOURCE4_SOURCE5 8 0.9719 angle_coeff @angle:ca-cf-h4 harmonic 46.6 116.99 # SOURCE4_SOURCE5 181 1.0407 angle_coeff @angle:ca-cf-nh harmonic 67.7 115.58 # SOURCE4_SOURCE5 147 1.1060 angle_coeff @angle:ca-cf-os harmonic 68.4 115.91 # SOURCE4_SOURCE5 17 1.5899 angle_coeff @angle:ca-cf-ss harmonic 61.5 117.52 # SOURCE4_SOURCE5 9 1.2901 angle_coeff @angle:c-cf-ca harmonic 63.4 118.28 # SOURCE4_SOURCE5 17 1.7879 angle_coeff @angle:cd-cf-cc harmonic 63.2 130.61 # SOURCE4_SOURCE5 19 0.8270 angle_coeff @angle:c-cf-cf harmonic 63.1 120.98 # SOURCE4_SOURCE5 37 2.3876 angle_coeff @angle:c-cf-ch harmonic 64.4 118.42 # SOURCE4_SOURCE5 34 1.0602 angle_coeff @angle:cd-cf-h4 harmonic 47.4 115.68 # SOURCE4_SOURCE5 48 0.8279 angle_coeff @angle:c-cf-cl harmonic 57.6 115.47 # SOURCE4_SOURCE5 19 1.2383 angle_coeff @angle:cd-cf-nh harmonic 67.6 118.05 # SOURCE4_SOURCE5 13 1.6005 angle_coeff @angle:c-cf-cy harmonic 72.4 88.44 # SOURCE4_SOURCE5 34 1.2419 angle_coeff @angle:cf-cf-cl harmonic 57.5 117.22 # SOURCE4_SOURCE5 23 1.1321 angle_coeff @angle:cf-cf-oh harmonic 69.1 116.85 # SOURCE4_SOURCE5 19 1.5331 angle_coeff @angle:ce-cf-cy harmonic 60.3 137.58 # SOURCE4_SOURCE5 18 1.4229 angle_coeff @angle:ce-cf-h4 harmonic 48.8 122.95 # SOURCE4_SOURCE5 18 1.1766 angle_coeff @angle:ce-cf-n1 harmonic 71.7 119.94 # SOURCE4_SOURCE5 7 1.8420 angle_coeff @angle:ce-cf-nh harmonic 69.2 121.38 # SOURCE4_SOURCE5 27 1.6583 angle_coeff @angle:ch-cf-n2 harmonic 69.6 121.14 # SOURCE4_SOURCE5 8 0.9418 angle_coeff @angle:c-cf-oh harmonic 68.7 115.76 # SOURCE4_SOURCE5 15 2.2145 angle_coeff @angle:c-cf-os harmonic 68.6 114.67 # SOURCE4_SOURCE5 26 2.3740 angle_coeff @angle:h4-cf-n1 harmonic 52.5 116.64 # SOURCE4_SOURCE5 12 0.5604 angle_coeff @angle:h4-cf-nf harmonic 50.3 115.65 # SOURCE4_SOURCE5 12 1.7190 angle_coeff @angle:n2-cf-os harmonic 74.5 117.95 # SOURCE4_SOURCE5 13 0.4519 angle_coeff @angle:n2-cf-ss harmonic 64.7 117.23 # SOURCE4 6 angle_coeff @angle:nf-cf-nh harmonic 72.2 113.64 # SOURCE4_SOURCE5 29 1.5167 angle_coeff @angle:ne-cf-nh harmonic 72.8 119.27 # SOURCE4_SOURCE5 17 1.8891 angle_coeff @angle:ca-ce-cd harmonic 62.6 130.88 # SOURCE4_SOURCE5 29 1.2258 angle_coeff @angle:c-ce-cc harmonic 64.0 117.82 # SOURCE4_SOURCE5 19 0.9022 angle_coeff @angle:c-ce-n2 harmonic 69.9 114.41 # SOURCE4_SOURCE5 8 1.4615 angle_coeff @angle:h4-ce-nf harmonic 52.1 120.56 # SOURCE4_SOURCE5 33 0.8495 angle_coeff @angle:c1-ch-cd harmonic 57.0 178.61 # SOURCE4_SOURCE5 7 0.3553 angle_coeff @angle:ch-cg-cg harmonic 58.7 179.58 # SOURCE4_SOURCE5 48 0.3197 angle_coeff @angle:n-c-nf harmonic 73.7 110.26 # SOURCE4_SOURCE5 15 1.6743 angle_coeff @angle:ca-cq-na harmonic 68.6 119.50 # SOURCE4_SOURCE5 38 0.8587 angle_coeff @angle:nb-cq-nb harmonic 71.3 125.79 # SOURCE4_SOURCE5 6 0.6645 angle_coeff @angle:cd-cx-hc harmonic 47.0 114.33 # 5/2017 9 0.7607 angle_coeff @angle:cf-cy-h2 harmonic 45.4 117.40 # SOURCE4_SOURCE5 21 0.5798 angle_coeff @angle:cf-cy-n harmonic 74.7 87.94 # SOURCE4_SOURCE5 24 0.2234 angle_coeff @angle:cf-cy-ss harmonic 58.6 120.54 # SOURCE4_SOURCE5 21 2.1971 angle_coeff @angle:cd-n2-na harmonic 73.0 109.24 # SOURCE4_SOURCE5 14 1.5712 angle_coeff @angle:cd-n2-nh harmonic 70.5 118.47 # SOURCE4_SOURCE5 7 1.6660 angle_coeff @angle:c3-n4-cd harmonic 62.6 111.04 # SOURCE4_SOURCE5 11 1.9847 angle_coeff @angle:c3-na-cq harmonic 63.5 119.62 # SOURCE4_SOURCE5 10 0.5495 angle_coeff @angle:ca-na-cq harmonic 65.1 120.86 # SOURCE4_SOURCE5 38 1.4370 angle_coeff @angle:cd-na-cf harmonic 62.9 126.61 # SOURCE4_SOURCE5 8 0.5158 angle_coeff @angle:cq-nb-nb harmonic 69.1 120.96 # SOURCE4_SOURCE5 20 0.6372 angle_coeff @angle:c-n-cf harmonic 61.6 131.38 # SOURCE4_SOURCE5 225 1.7874 angle_coeff @angle:ca-nc-nd harmonic 73.5 108.34 # SOURCE4_SOURCE5 14 0.2755 angle_coeff @angle:c2-nf-ch harmonic 68.2 123.23 # SOURCE4_SOURCE5 27 1.1966 angle_coeff @angle:c-nf-sy harmonic 63.8 116.43 # SOURCE4_SOURCE5 10 2.0084 angle_coeff @angle:c3-nh-ce harmonic 63.3 120.12 # SOURCE4_SOURCE5 32 2.1639 angle_coeff @angle:cd-nh-n2 harmonic 68.0 120.09 # SOURCE4_SOURCE5 16 0.9182 angle_coeff @angle:cd-nh-sy harmonic 61.2 122.52 # SOURCE4_SOURCE5 37 1.3342 angle_coeff @angle:cf-nh-sy harmonic 63.5 113.39 # SOURCE4_SOURCE5 8 1.1060 angle_coeff @angle:hn-n-nd harmonic 50.6 115.42 # SOURCE4_SOURCE5 24 0.7584 angle_coeff @angle:cd-no-o harmonic 70.1 117.49 # SOURCE4_SOURCE5 426 0.5387 angle_coeff @angle:n3-py-nf harmonic 42.1 108.76 # SOURCE4_SOURCE5 18 1.1434 angle_coeff @angle:cd-s6-o harmonic 66.7 103.76 # SOURCE4_SOURCE5 15 0.9562 angle_coeff @angle:cd-sh-hs harmonic 46.4 95.01 # SOURCE4_SOURCE5 15 1.4000 angle_coeff @angle:c-ss-cd harmonic 63.7 94.89 # SOURCE4_SOURCE5 18 1.2231 angle_coeff @angle:c3-sx-cd harmonic 61.9 95.18 # SOURCE4_SOURCE5 24 0.6543 angle_coeff @angle:cd-sx-o harmonic 65.8 104.81 # SOURCE4_SOURCE5 28 1.4279 angle_coeff @angle:c3-sy-cd harmonic 60.8 101.95 # SOURCE4_SOURCE5 20 1.3784 angle_coeff @angle:ca-sy-cd harmonic 60.2 105.09 # SOURCE4_SOURCE5 5 0.3628 angle_coeff @angle:ca-sy-nf harmonic 64.2 103.01 # SOURCE4_SOURCE5 25 2.4137 angle_coeff @angle:cc-sy-nh harmonic 65.5 97.20 # SOURCE4_SOURCE5 6 0.2429 angle_coeff @angle:n3-sy-nf harmonic 68.1 101.93 # SOURCE4_SOURCE5 10 1.4898 angle_coeff @angle:cl-py-ne harmonic 36.0 109.16 # SOURCE5 79 0.9726 angle_coeff @angle:ce-ce-nh harmonic 68.0 116.41 # SOURCE5 70 1.9262 angle_coeff @angle:cp-ca-os harmonic 70.1 116.91 # SOURCE5 38 1.2997 angle_coeff @angle:ca-cc-ca harmonic 63.2 122.94 # SOURCE5 37 2.3284 angle_coeff @angle:h1-c3-i harmonic 37.8 103.88 # SOURCE5 43 0.8359 angle_coeff @angle:h4-c2-h4 harmonic 38.0 117.92 # SOURCE5 46 1.0787 angle_coeff @angle:c-ss-ss harmonic 61.8 97.68 # SOURCE5 29 1.7788 angle_coeff @angle:f-py-ne harmonic 42.0 108.60 # SOURCE5 47 0.7739 angle_coeff @angle:ca-nh-ce harmonic 63.2 127.74 # SOURCE5 32 0.9569 angle_coeff @angle:ce-cx-cx harmonic 62.2 118.62 # 5/2017 40 1.7472 angle_coeff @angle:py-ne-py harmonic 105.1 121.41 # SOURCE5 34 1.5196 angle_coeff @angle:c-cd-ss harmonic 61.0 121.97 # SOURCE5 29 2.1476 angle_coeff @angle:s-p5-ss harmonic 36.8 116.67 # SOURCE5 27 1.1060 angle_coeff @angle:cx-c3-nh harmonic 68.7 103.86 # 5/2017 29 2.2522 angle_coeff @angle:cc-cc-cl harmonic 57.8 119.99 # SOURCE5 43 1.9574 angle_coeff @angle:cd-na-cx harmonic 64.5 116.39 # 5/2017 14 0.5535 angle_coeff @angle:h1-cy-nh harmonic 50.1 110.00 # 5/2017 2 1.8569 angle_coeff @angle:h5-c-os harmonic 52.1 113.09 # SOURCE5 20 0.1826 angle_coeff @angle:c2-c3-n4 harmonic 64.9 113.64 # SOURCE5 18 2.3563 angle_coeff @angle:c2-cx-c3 harmonic 63.1 115.48 # 5/2017 22 1.1986 angle_coeff @angle:c3-c2-cx harmonic 62.8 117.87 # 5/2017 20 2.2886 angle_coeff @angle:br-cx-cx harmonic 61.3 119.04 # 5/2017 21 0.7114 angle_coeff @angle:cc-cf-ch harmonic 66.0 122.27 # SOURCE5 30 0.9028 angle_coeff @angle:c3-c3-sx harmonic 61.2 110.50 # SOURCE5 14 1.4461 angle_coeff @angle:ca-cy-hc harmonic 46.0 114.53 # 5/2017 17 1.6221 angle_coeff @angle:cx-c1-n1 harmonic 58.8 178.25 # 5/2017 17 0.8798 angle_coeff @angle:cl-py-cl harmonic 33.4 101.95 # SOURCE5 12 0.7596 angle_coeff @angle:c2-ce-cx harmonic 64.3 122.74 # 5/2017 23 1.5745 angle_coeff @angle:c3-c-cx harmonic 62.6 116.04 # 5/2017 14 1.1793 angle_coeff @angle:cf-cc-os harmonic 69.5 123.07 # SOURCE5 15 1.3662 angle_coeff @angle:cd-cd-cl harmonic 57.8 119.99 # SOURCE5 43 1.9574 angle_coeff @angle:c3-py-ca harmonic 36.5 107.27 # SOURCE5 20 1.8136 angle_coeff @angle:c3-c3-py harmonic 77.1 111.57 # SOURCE5 14 1.9142 angle_coeff @angle:c3-py-s harmonic 36.6 113.85 # SOURCE5 14 0.3847 angle_coeff @angle:ca-c-cx harmonic 62.9 117.66 # 5/2017 20 1.5268 angle_coeff @angle:ce-ce-os harmonic 69.2 115.19 # SOURCE5 15 2.1777 angle_coeff @angle:c3-n4-cx harmonic 60.9 117.29 # SOURCE5 15 0.3164 angle_coeff @angle:h4-ce-sy harmonic 42.2 115.00 # SOURCE5 20 1.1588 angle_coeff @angle:hx-cy-n4 harmonic 49.0 106.00 # 5/2017 2 0.1412 angle_coeff @angle:cy-no-o harmonic 67.3 116.83 # 5/2017 17 1.1181 angle_coeff @angle:cc-cd-cx harmonic 64.0 124.15 # 5/2017 10 1.8770 angle_coeff @angle:ca-nb-na harmonic 69.3 118.78 # SOURCE5 10 0.6408 angle_coeff @angle:cl-c3-cy harmonic 61.3 111.89 # 5/2017 12 0.7377 angle_coeff @angle:f-c2-h4 harmonic 50.8 112.05 # SOURCE5 13 0.7763 angle_coeff @angle:ca-py-s harmonic 36.4 116.31 # SOURCE5 11 1.2602 angle_coeff @angle:cl-c3-cx harmonic 61.8 110.76 # 5/2017 9 1.3315 angle_coeff @angle:ca-nh-cy harmonic 62.8 123.81 # 5/2017 2 2.0914 angle_coeff @angle:cy-cy-no harmonic 63.2 115.43 # 5/2017 15 1.0848 angle_coeff @angle:ce-n1-n1 harmonic 61.6 177.62 # SOURCE5 10 0.5740 angle_coeff @angle:cy-cy-hx harmonic 44.6 115.92 # 5/2017 9 1.5918 angle_coeff @angle:ce-n-hn harmonic 47.7 113.83 # SOURCE5 11 1.3642 angle_coeff @angle:c3-cx-cu harmonic 62.0 120.91 # 5/2017 11 0.4272 angle_coeff @angle:cf-cf-ne harmonic 68.6 120.79 # SOURCE5 9 1.8014 angle_coeff @angle:f-p5-na harmonic 44.6 89.26 # SOURCE5 12 1.2991 angle_coeff @angle:ce-no-o harmonic 20.7 118.22 # SOURCE5 11 0.7792 angle_coeff @angle:h4-ce-nh harmonic 50.5 115.58 # SOURCE5 10 0.8050 angle_coeff @angle:ne-c-s harmonic 65.2 124.23 # SOURCE5 9 1.7990 angle_coeff @angle:ca-os-py harmonic 77.5 123.31 # SOURCE5 12 0.8994 angle_coeff @angle:cf-ce-cl harmonic 57.3 121.94 # SOURCE5 20 1.2372 angle_coeff @angle:cy-cy-n4 harmonic 64.6 110.88 # 5/2017 4 0.7688 angle_coeff @angle:na-cc-sh harmonic 62.8 122.95 # SOURCE5 9 1.1542 angle_coeff @angle:nb-na-o harmonic 74.2 118.13 # SOURCE5 11 0.6838 angle_coeff @angle:c-cx-n3 harmonic 65.7 116.37 # 5/2017 2 0.1235 angle_coeff @angle:cd-cy-hc harmonic 47.8 107.20 # 5/2017 8 0.5300 angle_coeff @angle:f-c3-no harmonic 68.3 107.76 # SOURCE5 11 0.3179 angle_coeff @angle:ce-cd-na harmonic 68.1 124.93 # SOURCE5 9 0.9918 angle_coeff @angle:cq-cp-cq harmonic 67.5 108.02 # SOURCE5 24 0.5633 angle_coeff @angle:os-py-s harmonic 39.0 116.22 # SOURCE5 11 0.4580 angle_coeff @angle:c-c3-cy harmonic 63.4 110.88 # 5/2017 9 1.4172 angle_coeff @angle:cy-c2-ha harmonic 45.3 118.59 # 5/2017 5 1.8406 angle_coeff @angle:cp-cq-cp harmonic 67.5 108.02 # SOURCE5 24 0.5633 angle_coeff @angle:cx-cu-cx harmonic 87.3 63.19 # 5/2017 12 0.2140 angle_coeff @angle:cu-c2-ha harmonic 49.9 121.49 # 5/2017 12 0.1524 angle_coeff @angle:cd-ce-cg harmonic 66.0 122.27 # SOURCE5 30 0.9028 angle_coeff @angle:cf-ne-ne harmonic 69.9 113.17 # SOURCE5 15 1.6715 angle_coeff @angle:c3-c2-no harmonic 65.6 115.94 # SOURCE5 9 0.9963 angle_coeff @angle:f-cy-f harmonic 70.1 108.56 # 5/2017 9 1.2393 angle_coeff @angle:c2-cy-hc harmonic 46.4 112.80 # 5/2017 10 0.5936 angle_coeff @angle:c3-c2-cy harmonic 62.2 117.99 # 5/2017 10 1.8958 angle_coeff @angle:c-ce-h4 harmonic 46.2 118.08 # SOURCE5 8 2.4522 angle_coeff @angle:cf-cc-n harmonic 68.3 124.20 # SOURCE5 10 0.8706 angle_coeff @angle:cd-cc-i harmonic 56.5 124.28 # SOURCE5 14 1.7120 angle_coeff @angle:ce-cf-cl harmonic 57.3 121.94 # SOURCE5 20 1.2372 angle_coeff @angle:cl-c3-p5 harmonic 73.3 109.52 # SOURCE5 9 0.8307 angle_coeff @angle:c2-c3-no harmonic 66.4 107.19 # SOURCE5 9 0.5470 angle_coeff @angle:ce-nf-nf harmonic 69.9 113.17 # SOURCE5 15 1.6715 angle_coeff @angle:c1-c3-cx harmonic 64.4 112.35 # 5/2017 11 0.3186 angle_coeff @angle:ce-c3-h2 harmonic 46.4 112.27 # SOURCE5 9 0.2011 angle_coeff @angle:na-cd-na harmonic 75.2 106.60 # SOURCE5 10 1.3968 angle_coeff @angle:cx-cx-n4 harmonic 63.7 118.73 # 5/2017 2 0.1804 angle_coeff @angle:c1-cx-hc harmonic 47.9 114.86 # 5/2017 6 0.1269 angle_coeff @angle:cg-ca-nb harmonic 69.6 116.87 # SOURCE5 10 0.6088 angle_coeff @angle:ce-c2-f harmonic 67.7 122.62 # SOURCE5 11 1.4117 angle_coeff @angle:cp-ca-cq harmonic 68.8 111.52 # SOURCE5 8 0.0849 angle_coeff @angle:cl-py-nf harmonic 36.0 109.16 # SOURCE5 79 0.9726 angle_coeff @angle:cy-cy-i harmonic 54.4 124.59 # 5/2017 9 0.2685 angle_coeff @angle:ca-c3-cy harmonic 63.2 112.32 # 5/2017 7 0.8064 angle_coeff @angle:ch-cd-nd harmonic 67.4 123.03 # SOURCE5 7 0.2371 angle_coeff @angle:h1-cy-ss harmonic 41.2 111.82 # 5/2017 1 angle_coeff @angle:h5-cc-n2 harmonic 51.8 123.28 # SOURCE5 5 1.2554 angle_coeff @angle:cc-na-cy harmonic 62.2 126.88 # 5/2017 8 1.2393 angle_coeff @angle:c-c3-no harmonic 66.1 106.99 # SOURCE5 8 1.0618 angle_coeff @angle:c3-py-c3 harmonic 36.5 105.72 # SOURCE5 10 2.4094 angle_coeff @angle:hx-c3-n3 harmonic 49.1 111.73 # SOURCE5 10 0.1463 angle_coeff @angle:cf-cf-nh harmonic 68.0 116.41 # SOURCE5 70 1.9262 angle_coeff @angle:c3-n3-py harmonic 78.2 118.27 # SOURCE5 8 1.5513 angle_coeff @angle:h5-c2-os harmonic 52.7 110.95 # SOURCE5 9 1.4177 angle_coeff @angle:cc-c3-ce harmonic 64.2 110.89 # SOURCE5 7 2.0183 angle_coeff @angle:n4-c3-p5 harmonic 81.4 106.09 # SOURCE5 10 1.7975 angle_coeff @angle:ne-cd-ss harmonic 63.1 126.00 # SOURCE5 6 1.6775 angle_coeff @angle:na-cd-ne harmonic 72.1 122.47 # SOURCE5 7 2.4448 angle_coeff @angle:cl-c3-h3 harmonic 39.9 107.66 # SOURCE5 10 0.1942 angle_coeff @angle:h5-c-s harmonic 43.6 123.51 # SOURCE5 6 0.5125 angle_coeff @angle:cf-ce-ss harmonic 61.7 120.95 # SOURCE5 15 1.8784 angle_coeff @angle:c3-c2-f harmonic 65.9 113.28 # SOURCE5 8 1.0861 angle_coeff @angle:h4-c2-oh harmonic 52.5 114.61 # SOURCE5 8 1.2250 angle_coeff @angle:ne-ce-nf harmonic 70.2 127.96 # SOURCE5 10 1.2321 angle_coeff @angle:cc-n-cd harmonic 65.2 121.05 # SOURCE5 7 0.3580 angle_coeff @angle:f-py-f harmonic 43.1 97.51 # SOURCE5 5 0.2281 angle_coeff @angle:n-cc-os harmonic 72.0 119.02 # SOURCE5 8 1.4066 angle_coeff @angle:cq-cp-nb harmonic 68.1 120.01 # SOURCE5 14 1.1266 angle_coeff @angle:c-c-s harmonic 62.1 121.31 # SOURCE5 8 0.9033 angle_coeff @angle:cf-ce-os harmonic 70.5 120.23 # SOURCE5 8 2.3122 angle_coeff @angle:br-ce-c2 harmonic 62.8 120.52 # SOURCE5 8 0.4148 angle_coeff @angle:cp-nb-na harmonic 69.5 118.11 # SOURCE5 5 0.5760 angle_coeff @angle:n-s6-oh harmonic 70.4 97.30 # SOURCE5 8 0.9381 angle_coeff @angle:cd-c3-h2 harmonic 47.2 110.47 # SOURCE5 12 1.1111 angle_coeff @angle:nb-ca-sy harmonic 64.5 115.73 # SOURCE5 6 0.4033 angle_coeff @angle:na-sy-o harmonic 70.2 105.30 # SOURCE5 5 1.0811 angle_coeff @angle:hx-cx-hx harmonic 38.4 115.77 # 5/2017 9 0.0901 angle_coeff @angle:cd-cf-ne harmonic 68.3 122.39 # SOURCE5 7 1.4919 angle_coeff @angle:h5-c-oh harmonic 53.1 109.49 # SOURCE5 7 0.3600 angle_coeff @angle:cy-n-cy harmonic 69.3 94.55 # SOURCE5 5 0.6286 angle_coeff @angle:br-c3-no harmonic 65.0 106.96 # SOURCE5 6 2.2092 angle_coeff @angle:ce-s4-ss harmonic 15.8 88.65 # SOURCE5 8 0.4156 angle_coeff @angle:c2-ss-s4 harmonic 62.1 92.42 # SOURCE5 8 0.4009 angle_coeff @angle:c3-nh-o harmonic 68.3 117.53 # SOURCE5 7 1.0041 angle_coeff @angle:br-cc-ss harmonic 64.3 120.06 # SOURCE5 6 0.2609 angle_coeff @angle:c-ce-ss harmonic 62.5 113.23 # SOURCE5 6 1.9344 angle_coeff @angle:c3-n-n3 harmonic 65.3 117.56 # SOURCE5 6 2.4546 angle_coeff @angle:h5-ca-na harmonic 50.6 115.80 # SOURCE5 8 0.4738 angle_coeff @angle:n2-nh-oh harmonic 69.5 117.89 # SOURCE5 6 0.2008 angle_coeff @angle:c2-c3-p5 harmonic 77.3 112.22 # SOURCE5 6 0.6523 angle_coeff @angle:c3-cx-nh harmonic 68.3 106.88 # 5/2017 1 angle_coeff @angle:c2-cc-ss harmonic 60.8 127.48 # SOURCE5 6 0.3389 angle_coeff @angle:c-ca-na harmonic 66.8 117.81 # SOURCE5 7 2.2477 angle_coeff @angle:cl-c2-n2 harmonic 60.2 121.45 # SOURCE5 8 0.8251 angle_coeff @angle:n2-s4-ne harmonic 69.3 104.29 # SOURCE5 8 0.9503 angle_coeff @angle:nc-c-s harmonic 65.2 124.47 # SOURCE5 7 1.3793 angle_coeff @angle:o-sy-ss harmonic 21.9 107.59 # SOURCE5 7 2.0694 angle_coeff @angle:c2-ce-ss harmonic 61.0 123.86 # SOURCE5 5 1.0553 angle_coeff @angle:c3-cx-ca harmonic 62.5 117.01 # 5/2017 6 1.1320 angle_coeff @angle:cc-cc-nf harmonic 69.2 121.68 # SOURCE5 7 1.9093 angle_coeff @angle:ca-nd-cd harmonic 71.3 104.24 # SOURCE5 8 0.2625 angle_coeff @angle:cc-n2-oh harmonic 71.3 113.25 # SOURCE5 7 1.6484 angle_coeff @angle:ca-os-sy harmonic 60.4 118.01 # SOURCE5 8 2.0392 angle_coeff @angle:hx-c3-p5 harmonic 53.5 107.59 # SOURCE5 7 1.8329 angle_coeff @angle:ca-ce-n harmonic 66.0 118.99 # SOURCE5 8 0.3821 angle_coeff @angle:h4-ce-sx harmonic 41.4 115.27 # SOURCE5 5 0.1053 angle_coeff @angle:c3-ce-ne harmonic 66.4 116.23 # SOURCE5 5 1.2988 angle_coeff @angle:c1-n1-ce harmonic 60.0 176.87 # SOURCE5 7 0.6686 angle_coeff @angle:c3-n2-cd harmonic 65.9 117.01 # SOURCE5 6 1.8279 angle_coeff @angle:cc-c3-h2 harmonic 47.2 110.47 # SOURCE5 12 1.1111 angle_coeff @angle:ca-ce-cg harmonic 65.1 116.47 # SOURCE5 5 1.0847 angle_coeff @angle:c2-cc-na harmonic 68.7 123.27 # SOURCE5 6 1.9888 angle_coeff @angle:ca-c3-s4 harmonic 62.0 109.52 # SOURCE5 7 1.3239 angle_coeff @angle:n2-cf-nf harmonic 72.5 120.69 # SOURCE5 6 1.4522 angle_coeff @angle:ce-cf-ss harmonic 61.7 120.95 # SOURCE5 15 1.8784 angle_coeff @angle:c3-cx-ss harmonic 60.5 114.17 # 5/2017 4 0.0523 angle_coeff @angle:nh-ce-nh harmonic 70.4 119.71 # SOURCE5 6 0.4946 angle_coeff @angle:cd-c-ne harmonic 69.0 112.22 # SOURCE5 6 0.1806 angle_coeff @angle:na-c3-ss harmonic 65.7 103.15 # SOURCE5 8 0.3361 angle_coeff @angle:cf-cf-os harmonic 69.2 115.19 # SOURCE5 15 2.1777 angle_coeff @angle:cx-c3-h2 harmonic 45.9 114.01 # 5/2017 8 0.8649 angle_coeff @angle:cv-ss-cy harmonic 67.2 82.62 # SOURCE5 8 0.2654 angle_coeff @angle:ss-cy-ss harmonic 61.6 109.96 # 5/2017 1 angle_coeff @angle:ce-cx-os harmonic 66.0 117.21 # SOURCE5 6 1.3466 angle_coeff @angle:nb-ca-ne harmonic 70.7 121.41 # SOURCE5 6 1.6965 angle_coeff @angle:br-ca-nb harmonic 65.4 116.35 # SOURCE5 5 0.4508 angle_coeff @angle:c3-nh-os harmonic 67.5 110.37 # SOURCE5 6 2.4123 angle_coeff @angle:c2-nh-p5 harmonic 77.7 125.90 # SOURCE5 6 1.8594 angle_coeff @angle:br-ca-cp harmonic 62.2 121.39 # SOURCE5 7 0.3403 angle_coeff @angle:cc-ce-cc harmonic 65.1 116.17 # SOURCE5 6 0.4089 angle_coeff @angle:c3-nh-s6 harmonic 62.2 116.49 # SOURCE5 6 0.5375 angle_coeff @angle:cx-c3-na harmonic 65.3 114.78 # 5/2017 7 1.7481 angle_coeff @angle:ca-os-p3 harmonic 79.9 110.46 # SOURCE5 5 0.0025 angle_coeff @angle:ce-cf-sy harmonic 61.0 123.19 # SOURCE5 5 0.3760 angle_coeff @angle:ca-n2-n1 harmonic 73.5 118.48 # SOURCE5 5 0.1464 angle_coeff @angle:cd-cd-no harmonic 65.2 125.95 # SOURCE5 5 2.2787 angle_coeff @angle:na-n2-os harmonic 73.9 104.34 # SOURCE5 6 0.3185 angle_coeff @angle:ce-c3-f harmonic 66.4 110.31 # SOURCE5 6 0.9204 angle_coeff @angle:cx-cc-na harmonic 64.9 127.21 # 5/2017 7 2.0873 angle_coeff @angle:n-n2-na harmonic 74.0 106.04 # SOURCE5 6 0.3975 angle_coeff @angle:c3-cf-cc harmonic 65.0 117.43 # SOURCE5 5 2.0116 angle_coeff @angle:ca-na-cy harmonic 61.8 128.06 # 5/2017 7 0.2603 angle_coeff @angle:h1-c3-py harmonic 53.1 109.38 # SOURCE5 7 0.4767 angle_coeff @angle:cy-s6-cy harmonic 64.0 86.77 # 5/2017 5 1.5405 angle_coeff @angle:ce-ce-s4 harmonic 18.8 119.12 # SOURCE5 6 0.0093 angle_coeff @angle:c3-p3-cy harmonic 36.0 103.85 # 5/2017 6 0.6245 angle_coeff @angle:h2-cx-os harmonic 50.8 113.42 # 5/2017 2 0.0119 angle_coeff @angle:c-c-ce harmonic 62.6 115.44 # SOURCE5 5 1.0373 angle_coeff @angle:ce-cy-h1 harmonic 45.7 115.49 # 5/2017 5 0.2559 angle_coeff @angle:cx-c3-ss harmonic 62.9 105.42 # 5/2017 7 0.4078 angle_coeff @angle:cg-ce-ss harmonic 61.8 118.19 # SOURCE5 5 1.0760 angle_coeff @angle:br-cy-cy harmonic 60.5 119.27 # 5/2017 6 1.4624 angle_coeff @angle:c-cy-cl harmonic 61.3 112.18 # 5/2017 5 2.4165 angle_coeff @angle:c-cx-n harmonic 65.6 117.59 # 5/2017 1 angle_coeff @angle:br-c3-f harmonic 62.6 109.62 # SOURCE5 7 0.6251 angle_coeff @angle:c3-n4-cy harmonic 61.7 112.48 # 5/2017 4 0.1362 angle_coeff @angle:ce-cv-ss harmonic 60.5 132.71 # 5/2017 1 angle_coeff @angle:cc-cd-i harmonic 56.7 124.28 # SOURCE5 14 1.7120 angle_coeff @angle:c2-ss-ca harmonic 61.9 102.78 # SOURCE5 5 0.7426 angle_coeff @angle:c-cx-ce harmonic 62.8 116.84 # 5/2017 7 1.2393 angle_coeff @angle:cy-nh-cy harmonic 69.5 93.31 # SOURCE5 6 0.3047 angle_coeff @angle:cx-c-h4 harmonic 46.1 115.38 # 5/2017 7 0.1819 angle_coeff @angle:c-n4-c3 harmonic 62.1 108.76 # SOURCE5 7 1.5097 angle_coeff @angle:f-cy-py harmonic 73.9 113.19 # 5/2017 8 0.9744 angle_coeff @angle:n2-c3-ss harmonic 63.8 109.39 # SOURCE5 5 1.4343 angle_coeff @angle:c3-ss-cf harmonic 60.5 101.28 # SOURCE5 6 2.4411 angle_coeff @angle:ce-cy-hc harmonic 45.9 114.84 # 5/2017 5 0.4991 angle_coeff @angle:br-cc-nc harmonic 66.0 116.25 # SOURCE5 5 0.0824 angle_coeff @angle:h3-c3-n harmonic 49.6 109.88 # SOURCE5 6 0.7497 angle_coeff @angle:ca-ne-cd harmonic 65.6 123.67 # SOURCE5 5 2.0742 angle_coeff @angle:cx-n-cy harmonic 63.1 116.21 # SOURCE5 6 0.4758 angle_coeff @angle:cl-c3-s4 harmonic 57.4 111.99 # SOURCE5 6 1.5116 angle_coeff @angle:cp-cq-nb harmonic 68.1 120.01 # SOURCE5 14 1.1266 angle_coeff @angle:cc-cd-o harmonic 17.8 136.06 # SOURCE5 5 0.5251 angle_coeff @angle:hx-cy-hx harmonic 39.0 110.80 # 5/2017 5 0.4155 angle_coeff @angle:cc-na-sy harmonic 60.2 125.17 # SOURCE5 5 1.1548 angle_coeff @angle:h1-cy-na harmonic 50.9 106.38 # 5/2017 5 0.0918 angle_coeff @angle:h4-cf-sy harmonic 42.2 115.00 # SOURCE5 20 1.1588 angle_coeff @angle:c-p5-c3 harmonic 35.2 111.28 # SOURCE5 6 2.1227 angle_coeff @angle:ca-c-nc harmonic 67.0 117.03 # SOURCE5 5 0.2959 angle_coeff @angle:c3-os-sy harmonic 60.5 115.05 # SOURCE5 5 0.9975 angle_coeff @angle:cd-ne-sy harmonic 63.6 120.78 # SOURCE5 5 1.2762 angle_coeff @angle:cx-ca-nb harmonic 67.8 116.90 # 5/2017 5 0.8439 angle_coeff @angle:nc-ss-ss harmonic 65.1 97.44 # SOURCE5 6 0.0880 angle_coeff @angle:hp-p5-os harmonic 30.4 103.08 # SOURCE5 5 0.8064 angle_coeff @angle:ca-n-oh harmonic 67.4 115.62 # SOURCE5 5 1.0474 angle_coeff @angle:c3-s6-ne harmonic 16.3 108.19 # SOURCE5 5 0.2914 angle_coeff @angle:c1-cx-h1 harmonic 47.9 114.80 # 5/2017 5 0.4789 angle_coeff @angle:na-c3-oh harmonic 71.6 108.59 # SOURCE5 6 1.4542 angle_coeff @angle:n-nc-nd harmonic 71.4 119.88 # SOURCE5 5 0.1982 angle_coeff @angle:c3-na-nb harmonic 67.7 113.14 # SOURCE5 5 0.4557 angle_coeff @angle:ne-c-os harmonic 74.0 112.01 # SOURCE5 5 1.9012 angle_coeff @angle:br-ce-ce harmonic 63.6 115.22 # SOURCE5 6 0.2328 angle_coeff @angle:cc-c2-oh harmonic 72.6 115.18 # SOURCE5 6 0.1517 angle_coeff @angle:c1-cx-os harmonic 68.6 115.61 # 5/2017 1 angle_coeff @angle:nc-cc-os harmonic 71.5 121.72 # SOURCE5 5 2.3919 angle_coeff @angle:br-ce-cf harmonic 62.5 121.60 # SOURCE5 5 1.8246 angle_coeff @angle:cy-c3-f harmonic 65.5 111.48 # 5/2017 5 0.6981 angle_coeff @angle:h5-ce-ne harmonic 12.6 113.65 # SOURCE5 5 0.5892 angle_coeff @angle:n3-py-n3 harmonic 41.9 104.56 # SOURCE5 5 0.5659 angle_coeff @angle:br-cc-ca harmonic 61.2 126.64 # SOURCE5 5 0.3204 angle_coeff @angle:f-c3-na harmonic 69.5 110.41 # SOURCE5 5 0.7067 angle_coeff @angle:cc-c3-s4 harmonic 61.4 112.00 # SOURCE5 5 0.1216 angle_coeff @angle:ce-cf-sx harmonic 62.8 112.97 # SOURCE5 5 1.7021 angle_coeff @angle:cc-cc-i harmonic 56.2 125.79 # SOURCE5 5 1.4784 angle_coeff @angle:c-cg-ch harmonic 56.8 176.69 # SOURCE5 5 0.2913 angle_coeff @angle:ce-c3-hx harmonic 46.7 110.88 # SOURCE5 5 0.3335 angle_coeff @angle:cd-na-cy harmonic 62.3 126.49 # 5/2017 5 0.1565 angle_coeff @angle:br-c3-c2 harmonic 62.4 111.17 # SOURCE5 5 1.2445 angle_coeff @angle:ce-ce-cg harmonic 66.1 114.64 # SOURCE5 5 0.4759 angle_coeff @angle:cl-cd-nd harmonic 59.5 121.29 # SOURCE5 5 0.8123 angle_coeff @angle:n-ca-na harmonic 70.8 117.17 # SOURCE5 5 0.3934 angle_coeff @angle:cx-cd-nd harmonic 66.4 121.60 # 5/2017 5 0.1341 angle_coeff @angle:cl-p5-os harmonic 37.5 104.53 # SOURCE5 5 0.1303 angle_coeff @angle:cx-ss-cy harmonic 62.6 91.64 # 5/2017 5 0.0761 angle_coeff @angle:cc-cg-ch harmonic 57.5 177.06 # SOURCE5 5 0.7516 angle_coeff @angle:cc-sy-oh harmonic 64.7 104.12 # SOURCE5 5 0.3761 angle_coeff @angle:cq-ca-os harmonic 70.1 116.91 # SOURCE5 38 1.2997 angle_coeff @angle:ca-cd-ca harmonic 63.2 122.94 # SOURCE5 37 2.3284 angle_coeff @angle:f-py-nf harmonic 42.0 108.60 # SOURCE5 47 0.7739 angle_coeff @angle:ca-nh-cf harmonic 63.2 127.74 # SOURCE5 32 0.9569 angle_coeff @angle:cf-cx-cx harmonic 59.4 130.33 # 5/2017 1 angle_coeff @angle:py-nf-py harmonic 105.1 121.41 # SOURCE5 34 1.5196 angle_coeff @angle:c-cc-ss harmonic 61.0 121.97 # SOURCE5 29 2.1476 angle_coeff @angle:cc-na-cx harmonic 63.1 121.86 # 5/2017 1 angle_coeff @angle:c2-cf-cx harmonic 63.1 127.65 # 5/2017 2 2.2681 angle_coeff @angle:ce-cd-os harmonic 69.5 123.07 # SOURCE5 15 1.3662 angle_coeff @angle:cd-cc-cx harmonic 62.7 130.46 # 5/2017 3 2.8385 angle_coeff @angle:cf-n1-n1 harmonic 61.6 177.62 # SOURCE5 10 0.5740 angle_coeff @angle:cf-n-hn harmonic 47.7 113.83 # SOURCE5 11 1.3642 angle_coeff @angle:ce-ce-nf harmonic 68.6 120.79 # SOURCE5 9 1.8014 angle_coeff @angle:cf-no-o harmonic 20.7 118.22 # SOURCE5 11 0.7792 angle_coeff @angle:h4-cf-nh harmonic 50.5 115.58 # SOURCE5 10 0.8050 angle_coeff @angle:nf-c-s harmonic 65.2 124.23 # SOURCE5 9 1.7990 angle_coeff @angle:na-cd-sh harmonic 62.8 122.95 # SOURCE5 9 1.1542 angle_coeff @angle:cc-cy-hc harmonic 48.2 107.00 # 5/2017 4 0.5882 angle_coeff @angle:cf-cc-na harmonic 68.1 124.93 # SOURCE5 9 0.9918 angle_coeff @angle:c-cf-h4 harmonic 46.2 118.08 # SOURCE5 8 2.4522 angle_coeff @angle:ce-cd-n harmonic 68.3 124.20 # SOURCE5 10 0.8706 angle_coeff @angle:cf-c3-h2 harmonic 46.4 112.27 # SOURCE5 9 0.2011 angle_coeff @angle:na-cc-na harmonic 75.2 106.60 # SOURCE5 10 1.3968 angle_coeff @angle:ch-ca-nb harmonic 69.6 116.87 # SOURCE5 10 0.6088 angle_coeff @angle:cf-c2-f harmonic 67.7 122.62 # SOURCE5 11 1.4117 angle_coeff @angle:cg-cc-nc harmonic 67.4 123.03 # SOURCE5 7 0.2371 angle_coeff @angle:h5-cd-n2 harmonic 51.8 123.28 # SOURCE5 5 1.2554 angle_coeff @angle:cd-c3-cf harmonic 64.2 110.89 # SOURCE5 7 2.0183 angle_coeff @angle:nf-cc-ss harmonic 63.1 126.00 # SOURCE5 6 1.6775 angle_coeff @angle:na-cc-nf harmonic 72.1 122.47 # SOURCE5 7 2.4448 angle_coeff @angle:nf-cf-ne harmonic 70.2 127.96 # SOURCE5 10 1.2321 angle_coeff @angle:n-cd-os harmonic 72.0 119.02 # SOURCE5 8 1.4066 angle_coeff @angle:ce-cf-os harmonic 70.5 120.23 # SOURCE5 8 2.3122 angle_coeff @angle:br-cf-c2 harmonic 62.8 120.52 # SOURCE5 8 0.4148 angle_coeff @angle:cq-nb-na harmonic 69.5 118.11 # SOURCE5 5 0.5760 angle_coeff @angle:cc-ce-nf harmonic 68.3 122.39 # SOURCE5 7 1.4919 angle_coeff @angle:cf-s4-ss harmonic 15.8 88.65 # SOURCE5 8 0.4156 angle_coeff @angle:br-cd-ss harmonic 64.3 120.06 # SOURCE5 6 0.2609 angle_coeff @angle:c-cf-ss harmonic 62.5 113.23 # SOURCE5 6 1.9344 angle_coeff @angle:c2-cd-ss harmonic 60.8 127.48 # SOURCE5 6 0.3389 angle_coeff @angle:n2-s4-nf harmonic 69.3 104.29 # SOURCE5 8 0.9503 angle_coeff @angle:nd-c-s harmonic 65.2 124.47 # SOURCE5 7 1.3793 angle_coeff @angle:c2-cf-ss harmonic 61.0 123.86 # SOURCE5 5 1.0553 angle_coeff @angle:cd-cd-ne harmonic 69.2 121.68 # SOURCE5 7 1.9093 angle_coeff @angle:ca-nc-cc harmonic 71.3 104.24 # SOURCE5 8 0.2625 angle_coeff @angle:cd-n2-oh harmonic 71.3 113.25 # SOURCE5 7 1.6484 angle_coeff @angle:ca-cf-n harmonic 66.0 118.99 # SOURCE5 8 0.3821 angle_coeff @angle:h4-cf-sx harmonic 41.4 115.27 # SOURCE5 5 0.1053 angle_coeff @angle:c3-cf-nf harmonic 66.4 116.23 # SOURCE5 5 1.2988 angle_coeff @angle:c1-n1-cf harmonic 60.0 176.87 # SOURCE5 7 0.6686 angle_coeff @angle:c3-n2-cc harmonic 65.9 117.01 # SOURCE5 6 1.8279 angle_coeff @angle:ca-cf-ch harmonic 65.1 116.47 # SOURCE5 5 1.0847 angle_coeff @angle:c2-cd-na harmonic 68.7 123.27 # SOURCE5 6 1.9888 angle_coeff @angle:n2-ce-ne harmonic 72.5 120.69 # SOURCE5 6 1.4522 angle_coeff @angle:nh-cf-nh harmonic 70.4 119.71 # SOURCE5 6 0.4946 angle_coeff @angle:cc-c-nf harmonic 69.0 112.22 # SOURCE5 6 0.1806 angle_coeff @angle:cf-cx-os harmonic 66.0 117.21 # SOURCE5 6 1.3466 angle_coeff @angle:nb-ca-nf harmonic 70.7 121.41 # SOURCE5 6 1.6965 angle_coeff @angle:br-ca-cq harmonic 62.2 121.39 # SOURCE5 7 0.3403 angle_coeff @angle:cd-cf-cd harmonic 65.1 116.17 # SOURCE5 6 0.4089 angle_coeff @angle:cf-ce-sy harmonic 61.0 123.19 # SOURCE5 5 0.3760 angle_coeff @angle:cc-cc-no harmonic 65.2 125.95 # SOURCE5 5 2.2787 angle_coeff @angle:cf-c3-f harmonic 66.4 110.31 # SOURCE5 6 0.9204 angle_coeff @angle:cx-cd-na harmonic 64.9 127.21 # SOURCE5 7 2.0873 angle_coeff @angle:c3-ce-cd harmonic 65.0 117.43 # SOURCE5 5 2.0116 angle_coeff @angle:cf-cf-s4 harmonic 18.8 119.12 # SOURCE5 6 0.0093 angle_coeff @angle:c-c-cf harmonic 62.6 115.44 # SOURCE5 5 1.0373 angle_coeff @angle:cf-cy-h1 harmonic 45.8 115.49 # SOURCE5 5 0.2559 angle_coeff @angle:ch-cf-ss harmonic 61.8 118.19 # SOURCE5 5 1.0760 angle_coeff @angle:cf-cv-ss harmonic 60.0 130.09 # SOURCE5 7 2.1973 angle_coeff @angle:c-cx-cf harmonic 62.9 116.84 # SOURCE5 7 1.2393 angle_coeff @angle:c3-ss-ce harmonic 60.5 101.28 # SOURCE5 6 2.4411 angle_coeff @angle:cf-cy-hc harmonic 45.9 114.84 # SOURCE5 5 0.4991 angle_coeff @angle:br-cd-nd harmonic 66.0 116.25 # SOURCE5 5 0.0824 angle_coeff @angle:ca-nf-cc harmonic 65.6 123.67 # SOURCE5 5 2.0742 angle_coeff @angle:cd-cc-o harmonic 17.8 136.06 # SOURCE5 5 0.5251 angle_coeff @angle:cd-na-sy harmonic 60.2 125.17 # SOURCE5 5 1.1548 angle_coeff @angle:ca-c-nd harmonic 67.0 117.03 # SOURCE5 5 0.2959 angle_coeff @angle:cc-nf-sy harmonic 63.6 120.78 # SOURCE5 5 1.2762 angle_coeff @angle:nd-ss-ss harmonic 65.1 97.44 # SOURCE5 6 0.0880 angle_coeff @angle:c3-s6-nf harmonic 16.3 108.19 # SOURCE5 5 0.2914 angle_coeff @angle:n-nd-nc harmonic 71.4 119.88 # SOURCE5 5 0.1982 angle_coeff @angle:nf-c-os harmonic 74.0 112.01 # SOURCE5 5 1.9012 angle_coeff @angle:br-cf-cf harmonic 63.6 115.22 # SOURCE5 6 0.2328 angle_coeff @angle:cd-c2-oh harmonic 72.6 115.18 # SOURCE5 6 0.1517 angle_coeff @angle:nd-cd-os harmonic 71.5 121.72 # SOURCE5 5 2.3919 angle_coeff @angle:br-cf-ce harmonic 62.5 121.60 # SOURCE5 5 1.8246 angle_coeff @angle:h5-cf-nf harmonic 12.6 113.65 # SOURCE5 5 0.5892 angle_coeff @angle:br-cd-ca harmonic 61.2 126.64 # SOURCE5 5 0.3204 angle_coeff @angle:cd-c3-s4 harmonic 61.4 112.00 # SOURCE5 5 0.1216 angle_coeff @angle:cf-ce-sx harmonic 62.8 112.97 # SOURCE5 5 1.7021 angle_coeff @angle:cd-cd-i harmonic 56.3 125.79 # SOURCE5 5 1.4784 angle_coeff @angle:c-ch-cg harmonic 56.8 176.69 # SOURCE5 5 0.2913 angle_coeff @angle:cf-c3-hx harmonic 46.7 110.88 # SOURCE5 5 0.3335 angle_coeff @angle:cf-cf-ch harmonic 66.1 114.64 # SOURCE5 5 0.4759 angle_coeff @angle:cl-cc-nc harmonic 59.5 121.29 # SOURCE5 5 0.8123 angle_coeff @angle:cx-cc-nc harmonic 66.2 123.10 # 5/2017 4 0.0212 angle_coeff @angle:cd-ch-cg harmonic 57.5 177.06 # SOURCE5 5 0.7516 angle_coeff @angle:cd-sy-oh harmonic 64.7 104.12 # SOURCE5 5 0.3761 angle_coeff @angle:cx-cx-op harmonic 92.8 59.10 # 5/2017 788 0.5911 angle_coeff @angle:h1-cx-op harmonic 49.6 114.93 # 5/2017 521 0.5578 angle_coeff @angle:c3-cx-op harmonic 65.9 115.83 # 5/2017 437 1.2206 angle_coeff @angle:nj-c-o harmonic 70.6 133.06 # 5/2017 375 1.1853 angle_coeff @angle:c-nj-cy harmonic 71.0 94.02 # 5/2017 400 0.9271 angle_coeff @angle:h1-cx-np harmonic 47.9 116.75 # 5/2017 251 1.3313 angle_coeff @angle:cx-op-cx harmonic 84.3 61.76 # 5/2017 272 0.2227 angle_coeff @angle:cy-cy-nj harmonic 73.1 88.64 # 5/2017 298 0.3546 angle_coeff @angle:cy-c-nj harmonic 73.6 91.68 # 5/2017 255 0.2693 angle_coeff @angle:h1-cx-nm harmonic 48.4 116.40 # 5/2017 183 1.0171 angle_coeff @angle:h1-cy-nj harmonic 48.9 111.56 # 5/2017 189 0.5925 angle_coeff @angle:ce-nj-cy harmonic 64.6 111.65 # 5/2017 212 2.1008 angle_coeff @angle:c-nj-ce harmonic 61.1 131.56 # 5/2017 192 1.3241 angle_coeff @angle:c-ce-nj harmonic 66.0 118.53 # 5/2017 191 1.4551 angle_coeff @angle:cx-cx-np harmonic 90.9 59.60 # 5/2017 200 0.1764 angle_coeff @angle:c3-cy-nj harmonic 68.0 104.19 # 5/2017 184 0.6089 angle_coeff @angle:c2-ce-nj harmonic 71.7 110.33 # 5/2017 122 1.5095 angle_coeff @angle:h2-cy-nj harmonic 48.2 114.54 # 5/2017 125 0.6756 angle_coeff @angle:cx-cx-nm harmonic 91.7 59.12 # 5/2017 126 0.4262 angle_coeff @angle:nj-cy-ss harmonic 64.7 105.14 # 5/2017 96 0.4378 angle_coeff @angle:c-cx-op harmonic 66.6 114.98 # 5/2017 121 2.4675 angle_coeff @angle:cx-np-cx harmonic 86.5 60.75 # 5/2017 90 0.2619 angle_coeff @angle:cx-np-p5 harmonic 77.4 119.47 # 5/2017 102 1.2691 angle_coeff @angle:h1-c3-nj harmonic 50.2 108.52 # 5/2017 74 0.7997 angle_coeff @angle:h1-cy-nq harmonic 48.1 114.39 # 5/2017 47 0.4222 angle_coeff @angle:c-nj-c3 harmonic 61.5 127.60 # 5/2017 58 2.0671 angle_coeff @angle:c3-nj-cy harmonic 62.5 117.18 # 5/2017 64 1.3258 angle_coeff @angle:cx-nm-cx harmonic 86.5 62.00 # 5/2017 53 0.5675 angle_coeff @angle:c3-c3-nj harmonic 67.5 106.94 # 5/2017 62 0.9453 angle_coeff @angle:cf-ce-nj harmonic 72.3 108.32 # 5/2017 69 0.7305 angle_coeff @angle:c-c3-nj harmonic 66.9 110.19 # 5/2017 63 1.0059 angle_coeff @angle:cc-nm-cx harmonic 62.3 122.67 # 5/2017 54 1.1105 angle_coeff @angle:c3-np-cx harmonic 62.6 116.39 # 5/2017 56 0.8663 angle_coeff @angle:h1-c3-np harmonic 49.6 109.97 # 5/2017 36 1.5352 angle_coeff @angle:c3-cx-np harmonic 64.9 115.87 # 5/2017 44 2.6976 angle_coeff @angle:cy-cy-nq harmonic 72.9 88.75 # 5/2017 40 0.4361 angle_coeff @angle:ca-cy-cy harmonic 61.4 116.81 # 5/2017 39 5.3567 angle_coeff @angle:ce-c2-cx harmonic 64.8 122.46 # 5/2017 37 2.7509 angle_coeff @angle:np-p5-o harmonic 42.0 116.36 # 5/2017 35 0.7533 angle_coeff @angle:ca-nm-cx harmonic 62.7 123.62 # 5/2017 34 0.6428 angle_coeff @angle:cy-cy-oq harmonic 73.1 90.56 # 5/2017 31 0.6765 angle_coeff @angle:c2-cx-op harmonic 66.5 116.86 # 5/2017 32 0.8978 angle_coeff @angle:h1-c3-nq harmonic 50.1 108.57 # 5/2017 28 0.8533 angle_coeff @angle:h1-cy-oq harmonic 49.8 110.42 # 5/2017 23 0.6967 angle_coeff @angle:c3-cy-oq harmonic 66.1 112.52 # 5/2017 28 1.0753 angle_coeff @angle:c3-nq-cy harmonic 61.9 118.65 # 5/2017 24 0.7845 angle_coeff @angle:cx-cx-n harmonic 65.1 119.02 # 5/2017 29 1.3890 angle_coeff @angle:np-p5-np harmonic 42.3 101.22 # 5/2017 23 1.3244 angle_coeff @angle:cd-cc-nm harmonic 68.4 120.02 # 5/2017 27 3.1659 angle_coeff @angle:c-cc-nm harmonic 66.1 120.41 # 5/2017 22 3.3026 angle_coeff @angle:nj-s6-o harmonic 69.7 107.52 # 5/2017 23 1.5874 angle_coeff @angle:ce-cy-nj harmonic 74.5 87.89 # 5/2017 24 0.2234 angle_coeff @angle:ce-c-nj harmonic 76.3 90.02 # 5/2017 19 0.1956 angle_coeff @angle:h1-cy-nn harmonic 48.3 113.90 # 5/2017 24 0.5436 angle_coeff @angle:nb-ca-nm harmonic 72.8 116.81 # 5/2017 22 0.1535 angle_coeff @angle:cd-nm-cx harmonic 62.4 125.63 # 5/2017 26 2.3547 angle_coeff @angle:cy-nq-cy harmonic 70.1 90.89 # 5/2017 23 0.5650 angle_coeff @angle:cx-np-hn harmonic 47.1 109.82 # 5/2017 18 1.2179 angle_coeff @angle:c3-c3-np harmonic 66.3 110.44 # 5/2017 18 0.8305 angle_coeff @angle:cl-p5-nq harmonic 39.1 106.00 # 5/2017 20 15.5183 angle_coeff @angle:n3-p5-np harmonic 42.3 103.46 # 5/2017 14 1.1022 angle_coeff @angle:hx-c3-nk harmonic 49.0 107.16 # 5/2017 14 0.7090 angle_coeff @angle:c3-c3-nq harmonic 66.1 111.33 # 5/2017 13 1.0980 angle_coeff @angle:cy-nq-hn harmonic 45.7 115.35 # 5/2017 16 0.5918 angle_coeff @angle:o-c-oq harmonic 73.4 128.02 # 5/2017 15 0.2268 angle_coeff @angle:s-p5-sq harmonic 36.3 116.54 # 5/2017 16 1.0313 angle_coeff @angle:c3-nk-cx harmonic 61.0 117.29 # 5/2017 15 0.3164 angle_coeff @angle:hx-cx-nk harmonic 47.7 114.50 # 5/2017 17 0.1111 angle_coeff @angle:ca-ca-nn harmonic 68.5 121.30 # 5/2017 11 0.6025 angle_coeff @angle:ca-cx-op harmonic 65.9 118.22 # 5/2017 12 0.7181 angle_coeff @angle:cy-oq-cy harmonic 68.1 91.64 # 5/2017 14 0.9476 angle_coeff @angle:ne-py-np harmonic 42.0 108.52 # 5/2017 10 0.9768 angle_coeff @angle:cx-np-py harmonic 76.8 121.75 # 5/2017 10 1.0295 angle_coeff @angle:h1-cx-ni harmonic 47.6 116.04 # 5/2017 11 0.8697 angle_coeff @angle:h2-cy-sq harmonic 41.1 112.70 # 5/2017 16 0.2934 angle_coeff @angle:c-oq-cy harmonic 70.0 91.81 # 5/2017 13 0.1118 angle_coeff @angle:nj-cy-s6 harmonic 65.3 103.04 # 5/2017 12 0.8707 angle_coeff @angle:ce-c3-cx harmonic 64.9 107.13 # 5/2017 12 4.2613 angle_coeff @angle:cy-c-oq harmonic 73.3 94.76 # 5/2017 13 0.2487 angle_coeff @angle:ca-ca-nm harmonic 68.4 120.92 # 5/2017 8 1.4000 angle_coeff @angle:n-p5-np harmonic 41.4 104.63 # 5/2017 14 0.8228 angle_coeff @angle:cx-cx-ss harmonic 59.9 117.07 # 5/2017 9 0.9216 angle_coeff @angle:hx-cy-nl harmonic 47.4 112.25 # 5/2017 10 1.2745 angle_coeff @angle:c-ce-cx harmonic 63.3 116.79 # 5/2017 15 4.1498 angle_coeff @angle:ca-nn-cy harmonic 61.4 127.19 # 5/2017 12 1.0510 angle_coeff @angle:ce-cf-nj harmonic 72.3 108.88 # 5/2017 14 1.2299 angle_coeff @angle:cy-cy-nn harmonic 73.1 88.52 # 5/2017 9 0.2046 angle_coeff @angle:c-cf-nj harmonic 66.6 117.12 # 5/2017 11 0.9941 angle_coeff @angle:cf-nj-cy harmonic 65.1 110.67 # 5/2017 14 1.2434 angle_coeff @angle:c-nj-cf harmonic 61.6 130.17 # 5/2017 7 1.2980 angle_coeff @angle:np-p5-s harmonic 38.6 117.02 # 5/2017 13 0.6701 angle_coeff @angle:cy-nj-s6 harmonic 58.4 128.33 # 5/2017 13 3.9962 angle_coeff @angle:c-nj-s6 harmonic 59.8 126.24 # 5/2017 11 1.8391 angle_coeff @angle:cx-cx-nj harmonic 66.6 112.80 # 5/2017 14 3.3617 angle_coeff @angle:cc-cd-nm harmonic 68.5 123.63 # 5/2017 9 0.6628 angle_coeff @angle:c-cd-nm harmonic 68.5 115.12 # 5/2017 10 0.4572 angle_coeff @angle:c2-ce-cy harmonic 60.9 135.24 # 5/2017 12 3.3796 angle_coeff @angle:c3-cy-nq harmonic 64.6 114.92 # 5/2017 11 1.5228 angle_coeff @angle:nj-cy-os harmonic 72.1 106.30 # 5/2017 11 1.3753 angle_coeff @angle:ce-cy-cy harmonic 69.5 91.26 # 5/2017 9 7.6322 angle_coeff @angle:ce-ce-cx harmonic 65.1 112.11 # 5/2017 11 3.1246 angle_coeff @angle:c2-nm-cx harmonic 62.3 123.62 # 5/2017 6 1.7105 angle_coeff @angle:cl-p5-nn harmonic 39.5 106.11 # 5/2017 10 15.4157 angle_coeff @angle:c3-p5-sq harmonic 35.4 107.60 # 5/2017 8 0.0032 angle_coeff @angle:cy-n4-hn harmonic 46.1 108.23 # 5/2017 9 1.9124 angle_coeff @angle:c-cx-np harmonic 65.1 116.84 # 5/2017 8 1.3308 angle_coeff @angle:c-cx-c harmonic 62.2 119.01 # 5/2017 10 3.0316 angle_coeff @angle:c3-cy-cv harmonic 61.4 118.55 # 5/2017 6 3.1192 angle_coeff @angle:c-ce-cv harmonic 65.0 121.01 # 5/2017 6 2.5795 angle_coeff @angle:c3-cy-ce harmonic 61.3 119.10 # 5/2017 9 3.7569 angle_coeff @angle:nj-s6-oh harmonic 70.2 97.30 # 5/2017 8 0.9381 angle_coeff @angle:ce-c2-cy harmonic 64.7 120.23 # 5/2017 8 3.6606 angle_coeff @angle:c-ni-cx harmonic 63.8 112.89 # 5/2017 7 0.8204 angle_coeff @angle:cx-cx-ni harmonic 90.0 60.20 # 5/2017 8 0.4477 angle_coeff @angle:cx-cx-nk harmonic 89.6 60.33 # 5/2017 8 0.0491 angle_coeff @angle:cy-nj-cy harmonic 69.1 94.55 # 5/2017 5 0.6286 angle_coeff @angle:c-cy-n3 harmonic 63.5 119.34 # 5/2017 8 2.9850 angle_coeff @angle:h1-cy-sq harmonic 41.1 112.68 # 5/2017 2 1.2615 angle_coeff @angle:ca-ca-nj harmonic 68.1 120.06 # 5/2017 6 0.2939 angle_coeff @angle:cy-cy-nl harmonic 71.5 89.92 # 5/2017 7 0.3940 angle_coeff @angle:c3-cy-ca harmonic 62.8 113.57 # 5/2017 7 3.4595 angle_coeff @angle:sq-p5-sq harmonic 38.7 92.54 # 5/2017 8 0.2614 angle_coeff @angle:p5-sq-p5 harmonic 102.0 87.45 # 5/2017 8 0.2687 angle_coeff @angle:cy-cy-nh harmonic 64.4 116.16 # 5/2017 7 2.5407 angle_coeff @angle:cx-c3-f harmonic 66.4 109.76 # 5/2017 4 0.4674 angle_coeff @angle:ca-cx-ca harmonic 64.4 112.09 # 5/2017 6 3.7075 angle_coeff @angle:cy-nl-cy harmonic 66.5 95.59 # 5/2017 5 11.0123 angle_coeff @angle:cv-sq-cy harmonic 67.2 82.62 # 5/2017 8 0.2654 angle_coeff @angle:c3-cx-nm harmonic 64.9 116.90 # 5/2017 6 0.9555 angle_coeff @angle:cd-cd-cx harmonic 63.7 121.16 # 5/2017 6 4.7037 angle_coeff @angle:ce-cx-op harmonic 66.0 117.21 # 5/2017 6 1.3466 angle_coeff @angle:cx-cx-oh harmonic 66.6 117.53 # 5/2017 4 1.0877 angle_coeff @angle:cl-cy-sq harmonic 61.2 113.25 # 5/2017 4 0.0097 angle_coeff @angle:cl-cy-cl harmonic 63.1 108.77 # 5/2017 4 0.1710 angle_coeff @angle:nh-p5-np harmonic 42.3 103.23 # 5/2017 5 1.6959 angle_coeff @angle:h2-cy-h2 harmonic 38.7 112.44 # 5/2017 3 1.1599 angle_coeff @angle:c-nj-cx harmonic 60.9 130.44 # 5/2017 7 1.5990 angle_coeff @angle:f-cy-s4 harmonic 59.4 111.78 # 5/2017 4 0.6672 angle_coeff @angle:cy-nl-hn harmonic 44.2 116.49 # 5/2017 5 1.4191 angle_coeff @angle:cy-cv-cy harmonic 69.8 92.49 # 5/2017 3 0.5396 angle_coeff @angle:c3-nq-p5 harmonic 73.5 130.03 # 5/2017 4 2.7758 angle_coeff @angle:c2-cv-cy harmonic 61.3 133.90 # 5/2017 4 1.1682 angle_coeff @angle:cy-nn-cy harmonic 69.4 93.31 # 5/2017 6 0.3047 angle_coeff @angle:cu-c3-hc harmonic 47.9 109.32 # 5/2017 4 0.4822 angle_coeff @angle:o-p5-oq harmonic 43.3 111.64 # 5/2017 4 0.0067 angle_coeff @angle:f-cy-p3 harmonic 74.8 113.48 # 5/2017 4 2.6052 angle_coeff @angle:cx-nj-cy harmonic 62.9 116.21 # 5/2017 6 0.4758 angle_coeff @angle:c-cx-nj harmonic 64.4 120.99 # 5/2017 6 1.4325 angle_coeff @angle:br-cx-br harmonic 67.7 111.35 # 5/2017 4 0.3227 angle_coeff @angle:c2-c3-nj harmonic 69.8 102.04 # 5/2017 6 0.5829 angle_coeff @angle:cy-nj-hn harmonic 43.1 130.43 # 5/2017 4 0.5564 angle_coeff @angle:c-nj-hn harmonic 45.2 130.69 # 5/2017 4 0.3898 angle_coeff @angle:c3-cx-ce harmonic 62.2 117.74 # 5/2017 5 3.5091 angle_coeff @angle:c3-os-cx harmonic 62.6 114.88 # 5/2017 4 1.0718 angle_coeff @angle:c-os-cx harmonic 63.3 118.28 # 5/2017 6 1.6217 angle_coeff @angle:c-c-cx harmonic 63.2 111.89 # 5/2017 5 7.1774 angle_coeff @angle:cx-c2-n2 harmonic 67.9 121.33 # 5/2017 5 3.6391 angle_coeff @angle:ce-cx-h1 harmonic 46.2 115.28 # 5/2017 3 0.6480 angle_coeff @angle:c3-c3-nk harmonic 64.7 112.67 # 5/2017 4 0.2516 angle_coeff @angle:op-cx-os harmonic 70.8 116.08 # 5/2017 5 0.4632 angle_coeff @angle:c2-cy-oh harmonic 68.2 110.66 # 5/2017 4 0.5730 angle_coeff @angle:ce-cv-sq harmonic 60.1 129.66 # 5/2017 6 2.0748 angle_coeff @angle:cy-p3-cy harmonic 39.5 83.91 # 5/2017 2 angle_coeff @angle:p3-cy-p3 harmonic 103.5 94.01 # 5/2017 4 0.2418 angle_coeff @angle:cx-cx-i harmonic 54.9 123.50 # 5/2017 4 0.4266 angle_coeff @angle:ce-c2-nm harmonic 67.4 127.27 # 5/2017 4 0.2044 angle_coeff @angle:c3-c2-nm harmonic 65.5 119.45 # 5/2017 4 0.2888 angle_coeff @angle:c-cy-oq harmonic 74.0 88.79 # 5/2017 4 0.5710 angle_coeff @angle:cx-no-o harmonic 68.0 116.76 # 5/2017 3 0.1846 angle_coeff @angle:cx-cx-h2 harmonic 44.6 122.75 # 5/2017 4 0.8649 angle_coeff @angle:cy-s4-o harmonic 62.6 106.89 # 5/2017 3 0.4570 angle_coeff @angle:sq-cy-sq harmonic 66.4 94.68 # 5/2017 3 0.8226 angle_coeff @angle:cv-cx-cx harmonic 59.1 131.57 # 5/2017 4 0.1609 angle_coeff @angle:nj-p5-nj harmonic 39.3 109.62 # 5/2017 3 15.3647 angle_coeff @angle:cl-cx-op harmonic 63.7 115.62 # 5/2017 3 0.0331 angle_coeff @angle:h2-cy-na harmonic 50.9 106.55 # 5/2017 4 0.3463 angle_coeff @angle:na-cy-oq harmonic 69.8 112.79 # 5/2017 3 0.0982 angle_coeff @angle:h2-cy-oq harmonic 49.6 111.49 # 5/2017 4 0.3504 angle_coeff @angle:ce-cv-cy harmonic 61.1 132.80 # 5/2017 4 4.6817 angle_coeff @angle:c1-cy-cy harmonic 62.6 115.83 # 5/2017 4 1.9538 angle_coeff @angle:c-cy-nj harmonic 64.4 114.64 # 5/2017 3 0.5131 angle_coeff @angle:cu-c2-h4 harmonic 50.1 120.84 # 5/2017 3 0.5974 angle_coeff @angle:c-cy-nq harmonic 64.6 113.64 # 5/2017 5 0.6718 angle_coeff @angle:c3-cy-cl harmonic 60.4 116.52 # 5/2017 4 angle_coeff @angle:cc-c2-cx harmonic 65.6 118.69 # 5/2017 4 0.1767 angle_coeff @angle:c-cd-cx harmonic 63.0 120.91 # 5/2017 4 1.7956 angle_coeff @angle:c3-c-nj harmonic 65.7 117.49 # 5/2017 4 1.3145 angle_coeff @angle:cx-nk-cx harmonic 86.0 59.34 # 5/2017 4 0.0214 angle_coeff @angle:c-nj-ca harmonic 61.1 133.65 # 5/2017 3 0.9513 angle_coeff @angle:c3-nk-c3 harmonic 61.0 116.24 # 5/2017 3 0.6640 angle_coeff @angle:ni-c-o harmonic 71.8 124.76 # 5/2017 3 0.0955 angle_coeff @angle:c3-cx-n2 harmonic 65.1 116.51 # 5/2017 3 2.8045 angle_coeff @angle:cx-ni-cx harmonic 86.3 59.59 # 5/2017 4 0.6966 angle_coeff @angle:cx-c2-oh harmonic 68.1 118.33 # 5/2017 2 0.1221 angle_coeff @angle:c-cx-nm harmonic 65.5 116.38 # 5/2017 3 1.0348 angle_coeff @angle:cy-sq-cy harmonic 68.4 76.10 # 5/2017 2 0.0046 angle_coeff @angle:cx-c2-cx harmonic 64.2 114.57 # 5/2017 4 0.4023 angle_coeff @angle:c-cy-c harmonic 62.5 110.83 # 5/2017 2 3.0933 angle_coeff @angle:cy-cy-sq harmonic 66.8 91.32 # 5/2017 4 0.0870 angle_coeff @angle:hx-c3-nl harmonic 48.6 108.77 # 5/2017 2 0.1223 angle_coeff @angle:h2-cx-op harmonic 49.3 116.29 # 5/2017 3 0.4885 angle_coeff @angle:c1-cx-op harmonic 67.3 117.68 # 5/2017 4 0.2200 angle_coeff @angle:cg-c1-cx harmonic 56.5 178.74 # 5/2017 3 0.0281 angle_coeff @angle:cu-c2-na harmonic 67.8 127.64 # 5/2017 3 0.1334 angle_coeff @angle:cy-cy-n2 harmonic 64.4 117.74 # 5/2017 4 0.8366 angle_coeff @angle:ca-nj-cy harmonic 60.3 129.62 # 5/2017 3 2.4722 angle_coeff @angle:ca-cy-nj harmonic 64.7 116.76 # 5/2017 3 0.2183 angle_coeff @angle:ca-cy-h1 harmonic 46.9 109.93 # 5/2017 2 0.0136 angle_coeff @angle:np-py-np harmonic 41.7 104.50 # 5/2017 3 0.3387 angle_coeff @angle:c3-cy-p5 harmonic 74.3 115.52 # 5/2017 4 0.7727 angle_coeff @angle:h1-cy-n2 harmonic 49.7 114.25 # 5/2017 3 0.0152 angle_coeff @angle:sq-p5-ss harmonic 36.2 108.61 # 5/2017 2 angle_coeff @angle:c2-n2-cy harmonic 67.4 116.81 # 5/2017 3 0.1182 angle_coeff @angle:n3-cy-p3 harmonic 78.4 109.52 # 5/2017 4 3.8573 angle_coeff @angle:c3-cy-p3 harmonic 73.7 115.86 # 5/2017 4 0.4668 angle_coeff @angle:cx-c2-nh harmonic 66.2 120.58 # 5/2017 3 1.4728 angle_coeff @angle:op-op-p5 harmonic 107.6 60.28 # 5/2017 3 0.0474 angle_coeff @angle:f-cy-s6 harmonic 60.9 112.88 # 5/2017 4 0.4681 angle_coeff @angle:o-p5-op harmonic 42.3 124.06 # 5/2017 3 0.2749 angle_coeff @angle:c-c-nj harmonic 65.8 115.09 # 5/2017 2 angle_coeff @angle:no-cy-no harmonic 68.3 106.55 # 5/2017 3 0.0285 angle_coeff @angle:cv-cy-f harmonic 64.3 116.68 # 5/2017 2 1.1227 angle_coeff @angle:c-cx-c2 harmonic 63.0 117.67 # 5/2017 3 0.9514 angle_coeff @angle:c2-os-cy harmonic 65.2 110.05 # 5/2017 3 0.0809 angle_coeff @angle:h2-cx-sp harmonic 41.1 115.60 # 5/2017 4 angle_coeff @angle:ce-cx-ce harmonic 64.3 111.50 # 5/2017 2 angle_coeff @angle:ca-os-cy harmonic 62.5 118.86 # 5/2017 3 0.0683 angle_coeff @angle:h2-cy-s4 harmonic 39.4 113.54 # 5/2017 3 5.3672 angle_coeff @angle:ca-c-cy harmonic 64.8 106.90 # 5/2017 3 0.0144 angle_coeff @angle:n3-p5-sq harmonic 37.6 104.94 # 5/2017 4 angle_coeff @angle:n-c-nj harmonic 72.2 113.89 # 5/2017 3 0.2740 angle_coeff @angle:cf-c3-cx harmonic 64.5 108.48 # 5/2017 2 4.7226 angle_coeff @angle:cx-np-sy harmonic 61.4 115.47 # 5/2017 3 0.1653 angle_coeff @angle:c-nj-cl harmonic 59.5 125.57 # 5/2017 4 0.0280 angle_coeff @angle:c-nj-c harmonic 69.1 104.62 # 5/2017 3 19.7506 angle_coeff @angle:nj-c-nj harmonic 79.5 92.54 # 5/2017 3 4.5162 angle_coeff @angle:cx-cx-n2 harmonic 64.6 119.32 # 5/2017 2 0.3408 angle_coeff @angle:nq-p5-nq harmonic 46.6 80.37 # 5/2017 4 0.2774 angle_coeff @angle:p5-nq-p5 harmonic 107.4 99.63 # 5/2017 4 0.2774 angle_coeff @angle:ca-nn-p5 harmonic 76.9 129.96 # 5/2017 4 1.0405 angle_coeff @angle:c3-p5-nj harmonic 38.2 105.57 # 5/2017 2 6.1936 angle_coeff @angle:c3-nj-p5 harmonic 71.0 136.28 # 5/2017 2 0.2518 angle_coeff @angle:c-nj-p5 harmonic 86.4 93.58 # 5/2017 2 1.7014 angle_coeff @angle:n4-cy-p3 harmonic 76.0 114.86 # 5/2017 2 angle_coeff @angle:hx-cy-p3 harmonic 49.9 114.01 # 5/2017 4 0.2613 angle_coeff @angle:cf-cc-sq harmonic 59.5 130.11 # 5/2017 2 0.8984 angle_coeff @angle:ce-cy-cl harmonic 61.2 114.18 # 5/2017 3 3.2837 angle_coeff @angle:cl-np-cx harmonic 59.7 115.01 # 5/2017 2 0.2658 angle_coeff @angle:s6-cy-s6 harmonic 67.1 92.46 # 5/2017 4 0.0205 angle_coeff @angle:c1-c1-cx harmonic 56.6 179.60 # 5/2017 3 0.0811 angle_coeff @angle:c-cy-c2 harmonic 62.1 114.90 # 5/2017 2 2.7878 angle_coeff @angle:cv-cy-h1 harmonic 45.5 116.15 # 5/2017 3 0.4810 angle_coeff @angle:sq-cv-sq harmonic 67.6 100.69 # 5/2017 3 0.0408 angle_coeff @angle:br-cy-c harmonic 62.0 113.79 # 5/2017 3 1.7521 angle_coeff @angle:c3-nl-cy harmonic 61.1 114.43 # 5/2017 2 3.7174 angle_coeff @angle:cy-c1-n1 harmonic 58.2 178.19 # 5/2017 3 0.4447 angle_coeff @angle:c-cy-f harmonic 64.8 111.98 # 5/2017 2 2.6644 angle_coeff @angle:cx-s6-o harmonic 64.4 107.88 # 5/2017 2 0.4105 angle_coeff @angle:c2-cy-oq harmonic 67.3 110.47 # 5/2017 3 0.9895 angle_coeff @angle:np-p5-os harmonic 43.8 100.36 # 5/2017 2 2.0470 angle_coeff @angle:c3-c3-cu harmonic 63.5 112.97 # 5/2017 2 0.0195 angle_coeff @angle:c3-cu-cu harmonic 58.9 152.33 # 5/2017 3 0.0138 angle_coeff @angle:c3-cu-cx harmonic 57.8 143.11 # 5/2017 2 0.0114 angle_coeff @angle:cx-np-p3 harmonic 76.4 117.31 # 5/2017 3 0.2774 angle_coeff @angle:ca-p3-cy harmonic 35.8 106.43 # 5/2017 2 0.0001 angle_coeff @angle:cy-py-s harmonic 35.6 114.96 # 5/2017 4 angle_coeff @angle:ca-py-cy harmonic 35.1 109.38 # 5/2017 4 angle_coeff @angle:np-s6-o harmonic 67.9 106.89 # 5/2017 2 2.5256 angle_coeff @angle:cu-cx-f harmonic 63.9 123.08 # 5/2017 4 angle_coeff @angle:cy-cc-na harmonic 64.3 127.40 # 5/2017 2 0.0024 angle_coeff @angle:c-cy-n2 harmonic 65.4 114.44 # 5/2017 2 0.2400 angle_coeff @angle:nm-cx-os harmonic 69.5 117.51 # 5/2017 2 0.0344 angle_coeff @angle:cl-cx-nm harmonic 62.9 116.53 # 5/2017 2 0.1279 angle_coeff @angle:c3-n-cx harmonic 63.7 115.34 # 5/2017 2 0.4336 angle_coeff @angle:cx-cx-no harmonic 64.4 116.74 # 5/2017 1 angle_coeff @angle:cf-sx-cy harmonic 64.1 87.56 # 5/2017 2 0.0390 angle_coeff @angle:cy-sx-o harmonic 63.9 106.72 # 5/2017 2 0.3476 angle_coeff @angle:h2-cy-sx harmonic 42.2 105.10 # 5/2017 2 0.1610 angle_coeff @angle:nj-cy-sx harmonic 64.1 105.88 # 5/2017 2 0.0913 angle_coeff @angle:cy-cy-sx harmonic 57.3 123.17 # 5/2017 1 angle_coeff @angle:ce-cy-s6 harmonic 59.2 118.02 # 5/2017 2 0.0022 angle_coeff @angle:c-cx-ca harmonic 63.4 115.24 # 5/2017 1 angle_coeff @angle:np-sy-o harmonic 68.9 108.49 # 5/2017 1 angle_coeff @angle:cy-p5-n3 harmonic 37.3 111.83 # 5/2017 2 angle_coeff @angle:cf-c2-cx harmonic 63.1 129.35 # 5/2017 1 angle_coeff @angle:c-cx-cv harmonic 71.8 89.36 # 5/2017 2 0.1403 angle_coeff @angle:cx-cx-s4 harmonic 58.4 118.38 # 5/2017 1 angle_coeff @angle:ca-ss-cy harmonic 61.0 99.29 # 5/2017 1 angle_coeff @angle:cv-ce-cy harmonic 72.4 94.77 # 5/2017 1 angle_coeff @angle:c-cy-cv harmonic 61.8 115.56 # 5/2017 1 angle_coeff @angle:c3-c-cy harmonic 61.5 116.20 # 5/2017 2 0.0213 angle_coeff @angle:cl-cy-f harmonic 62.7 111.16 # 5/2017 2 angle_coeff @angle:c2-nh-cy harmonic 64.0 119.23 # 5/2017 1 angle_coeff @angle:c1-ce-cy harmonic 61.2 136.04 # 5/2017 2 0.0507 angle_coeff @angle:c2-cy-cl harmonic 63.0 107.79 # 5/2017 2 0.0195 angle_coeff @angle:c-cx-c1 harmonic 65.8 110.46 # 5/2017 2 0.0118 angle_coeff @angle:c-cy-n4 harmonic 66.3 105.79 # 5/2017 1 angle_coeff @angle:cx-n4-hn harmonic 45.7 111.43 # 5/2017 1 angle_coeff @angle:c3-ce-cv harmonic 63.0 125.26 # 5/2017 2 0.0413 angle_coeff @angle:cy-nj-os harmonic 63.4 125.33 # 5/2017 1 angle_coeff @angle:c-nj-os harmonic 65.0 125.79 # 5/2017 1 angle_coeff @angle:ce-ce-cy harmonic 71.5 92.04 # 5/2017 2 angle_coeff @angle:cx-p5-o harmonic 40.3 107.77 # 5/2017 2 1.0659 angle_coeff @angle:c3-cy-f harmonic 64.1 116.11 # 5/2017 2 angle_coeff @angle:cx-p5-oh harmonic 41.0 99.62 # 5/2017 2 0.1413 angle_coeff @angle:cx-cx-p5 harmonic 74.7 120.29 # 5/2017 1 angle_coeff @angle:c2-cy-c3 harmonic 64.2 108.95 # 5/2017 1 angle_coeff @angle:ce-cy-oq harmonic 68.1 107.57 # 5/2017 2 0.9131 angle_coeff @angle:c3-c2-cv harmonic 63.1 127.33 # 5/2017 2 0.0282 angle_coeff @angle:cv-c2-ha harmonic 50.6 117.19 # 5/2017 2 0.0186 angle_coeff @angle:c1-c2-cx harmonic 65.2 123.69 # 5/2017 2 0.0388 angle_coeff @angle:c1-cx-c3 harmonic 64.7 112.87 # 5/2017 2 angle_coeff @angle:cy-nh-hn harmonic 46.5 116.45 # 5/2017 1 angle_coeff @angle:cx-ce-n2 harmonic 65.8 126.72 # 5/2017 2 0.1048 angle_coeff @angle:cx-cx-s6 harmonic 59.2 118.42 # 5/2017 1 angle_coeff @angle:ce-n2-cx harmonic 69.3 107.29 # 5/2017 1 angle_coeff @angle:ce-c-cy harmonic 70.8 89.99 # 5/2017 2 0.0125 angle_coeff @angle:cl-c2-cx harmonic 62.9 114.93 # 5/2017 2 0.1831 angle_coeff @angle:c3-c3-cv harmonic 64.3 109.22 # 5/2017 1 angle_coeff @angle:cy-c3-nh harmonic 65.9 111.89 # 5/2017 2 0.0368 angle_coeff @angle:h1-cx-i harmonic 37.6 107.64 # 5/2017 1 angle_coeff @angle:cy-c3-no harmonic 63.6 114.72 # 5/2017 2 0.1964 angle_coeff @angle:c-cx-cl harmonic 61.7 113.26 # 5/2017 2 0.0899 angle_coeff @angle:br-c3-cy harmonic 62.5 109.90 # 5/2017 2 0.2523 angle_coeff @angle:c1-cx-np harmonic 66.4 116.64 # 5/2017 2 0.8442 angle_coeff @angle:cv-cv-nh harmonic 67.2 131.88 # 5/2017 2 3.8189 angle_coeff @angle:cy-cv-nh harmonic 62.1 134.23 # 5/2017 2 1.7020 angle_coeff @angle:ca-cx-n2 harmonic 65.1 118.59 # 5/2017 2 angle_coeff @angle:o-s6-sp harmonic 60.7 116.39 # 5/2017 2 angle_coeff @angle:o-s6-op harmonic 71.2 113.41 # 5/2017 2 angle_coeff @angle:c2-c3-nq harmonic 66.2 113.46 # 5/2017 1 angle_coeff @angle:n3-c3-np harmonic 71.0 106.35 # 5/2017 2 3.6335 angle_coeff @angle:h2-c3-np harmonic 49.9 108.74 # 5/2017 2 2.5491 angle_coeff @angle:cy-nq-nq harmonic 72.2 89.21 # 5/2017 2 0.1168 angle_coeff @angle:c3-s6-cx harmonic 59.3 103.52 # 5/2017 2 0.9319 angle_coeff @angle:c3-cx-s6 harmonic 60.9 111.43 # 5/2017 2 3.0093 angle_coeff @angle:ca-p3-cx harmonic 36.0 105.28 # 5/2017 2 0.0086 angle_coeff @angle:hc-cx-p3 harmonic 50.8 109.32 # 5/2017 2 0.0135 angle_coeff @angle:cx-cx-p3 harmonic 97.2 67.04 # 5/2017 1 angle_coeff @angle:c2-cx-p3 harmonic 74.1 115.96 # 5/2017 2 0.0286 angle_coeff @angle:c3-cx-n harmonic 64.9 118.56 # 5/2017 1 angle_coeff @angle:ce-nm-cx harmonic 62.6 122.65 # 5/2017 2 0.1606 angle_coeff @angle:ca-cx-n3 harmonic 66.2 115.37 # 5/2017 2 3.8559 angle_coeff @angle:ne-sy-np harmonic 67.1 102.64 # 5/2017 1 angle_coeff @angle:h1-cx-n2 harmonic 48.8 115.09 # 5/2017 2 1.3606 angle_coeff @angle:c3-s6-np harmonic 63.9 96.37 # 5/2017 1 angle_coeff @angle:nj-os-s6 harmonic 65.2 112.22 # 5/2017 2 1.9469 angle_coeff @angle:op-np-s6 harmonic 64.0 107.06 # 5/2017 2 1.4278 angle_coeff @angle:cx-np-s6 harmonic 61.6 109.23 # 5/2017 2 2.9273 angle_coeff @angle:cx-np-op harmonic 91.2 57.60 # 5/2017 1 angle_coeff @angle:cx-op-np harmonic 86.1 60.26 # 5/2017 2 0.1701 angle_coeff @angle:np-cx-op harmonic 93.9 62.25 # 5/2017 2 0.2842 angle_coeff @angle:ca-cx-np harmonic 66.7 111.74 # 5/2017 1 angle_coeff @angle:ne-cv-sq harmonic 62.1 130.58 # 5/2017 2 3.9481 angle_coeff @angle:cx-c2-n harmonic 70.3 105.90 # 5/2017 2 1.9664 angle_coeff @angle:n-c-ni harmonic 72.9 108.96 # 5/2017 2 1.0016 angle_coeff @angle:cy-s4-os harmonic 62.6 99.89 # 5/2017 2 angle_coeff @angle:cy-s4-cy harmonic 65.7 77.06 # 5/2017 2 6.0783 angle_coeff @angle:s4-cy-s6 harmonic 64.7 96.33 # 5/2017 2 angle_coeff @angle:cy-c3-cy harmonic 67.9 96.03 # 5/2017 2 angle_coeff @angle:op-p5-op harmonic 59.0 58.98 # 5/2017 2 0.5147 angle_coeff @angle:nh-p5-op harmonic 42.3 109.75 # 5/2017 1 angle_coeff @angle:hn-nl-hn harmonic 38.8 114.25 # 5/2017 2 0.1940 angle_coeff @angle:c-cy-nl harmonic 65.3 108.19 # 5/2017 2 3.6695 angle_coeff @angle:c-cy-hx harmonic 46.3 108.37 # 5/2017 1 angle_coeff @angle:cy-cc-nd harmonic 66.3 123.93 # 5/2017 2 0.0382 angle_coeff @angle:c1-cv-cy harmonic 61.5 134.78 # 5/2017 1 angle_coeff @angle:h2-cx-nm harmonic 47.7 120.16 # 5/2017 1 angle_coeff @angle:cl-cx-h2 harmonic 42.9 109.56 # 5/2017 2 0.9176 angle_coeff @angle:c3-cx-sp harmonic 59.8 117.95 # 5/2017 2 0.2577 angle_coeff @angle:h1-cx-sp harmonic 41.5 113.87 # 5/2017 1 angle_coeff @angle:cx-cx-sp harmonic 80.0 66.15 # 5/2017 1 angle_coeff @angle:cy-cy-sy harmonic 59.2 116.36 # 5/2017 2 0.7368 angle_coeff @angle:cy-sy-o harmonic 63.9 109.31 # 5/2017 2 0.3216 angle_coeff @angle:c3-s4-cy harmonic 61.8 90.94 # 5/2017 2 0.4605 angle_coeff @angle:nj-cy-s4 harmonic 61.8 109.36 # 5/2017 2 1.2804 angle_coeff @angle:c1-cx-n3 harmonic 67.0 116.77 # 5/2017 2 angle_coeff @angle:c3-s4-cx harmonic 60.7 95.81 # 5/2017 2 0.0898 angle_coeff @angle:c-cy-ca harmonic 63.4 109.95 # 5/2017 2 3.2201 angle_coeff @angle:ce-os-cx harmonic 66.4 106.77 # 5/2017 2 angle_coeff @angle:cx-c-s harmonic 61.5 126.27 # 5/2017 2 1.8035 angle_coeff @angle:cy-ca-nb harmonic 66.6 118.93 # 5/2017 1 angle_coeff @angle:cl-cx-n2 harmonic 63.0 116.42 # 5/2017 2 0.1700 angle_coeff @angle:c3-cx-cl harmonic 61.0 115.01 # 5/2017 2 0.9036 angle_coeff @angle:cl-cy-p3 harmonic 76.2 113.21 # 5/2017 2 0.6632 angle_coeff @angle:cl-cy-p5 harmonic 76.1 114.53 # 5/2017 2 3.2198 angle_coeff @angle:c1-cx-c1 harmonic 66.4 113.23 # 5/2017 1 angle_coeff @angle:nn-p5-nn harmonic 48.7 79.92 # 5/2017 2 angle_coeff @angle:p5-nn-p5 harmonic 111.5 100.08 # 5/2017 2 angle_coeff @angle:cp-ca-cx harmonic 67.5 108.27 # 5/2017 2 0.1673 angle_coeff @angle:ce-cv-cx harmonic 61.1 134.57 # 5/2017 2 1.2860 angle_coeff @angle:cc-sq-cc harmonic 69.3 80.38 # 5/2017 2 0.1168 angle_coeff @angle:sq-cc-sq harmonic 67.4 99.62 # 5/2017 2 0.1606 angle_coeff @angle:ca-cy-cl harmonic 62.2 110.44 # 5/2017 2 0.0111 angle_coeff @angle:c3-cy-nl harmonic 63.9 114.62 # 5/2017 2 0.5512 angle_coeff @angle:sq-cy-ss harmonic 60.7 113.15 # 5/2017 2 1.3344 angle_coeff @angle:cx-c3-py harmonic 80.0 104.34 # 5/2017 1 angle_coeff @angle:cy-s4-nq harmonic 70.4 76.85 # 5/2017 2 angle_coeff @angle:nq-s4-o harmonic 66.7 114.17 # 5/2017 2 angle_coeff @angle:c3-nq-s4 harmonic 59.4 124.45 # 5/2017 2 angle_coeff @angle:cy-nq-no harmonic 64.2 123.23 # 5/2017 1 angle_coeff @angle:nq-no-o harmonic 74.6 117.13 # 5/2017 2 0.0089 angle_coeff @angle:ce-cu-cx harmonic 89.9 65.87 # 5/2017 2 1.1024 angle_coeff @angle:cu-ce-cx harmonic 90.9 62.58 # 5/2017 2 0.8974 angle_coeff @angle:ca-ce-cu harmonic 58.4 155.34 # 5/2017 1 angle_coeff @angle:cv-cy-nj harmonic 74.7 87.16 # 5/2017 2 0.0068 angle_coeff @angle:ca-ce-cx harmonic 57.5 142.12 # 5/2017 2 0.8654 angle_coeff @angle:ce-cx-cu harmonic 95.6 51.55 # 5/2017 2 0.2050 angle_coeff @angle:cy-s6-nj harmonic 71.6 77.53 # 5/2017 2 0.0220 angle_coeff @angle:c3-cy-s6 harmonic 59.2 117.31 # 5/2017 2 1.6097 angle_coeff @angle:c2-cy-os harmonic 69.9 104.91 # 5/2017 2 0.0532 angle_coeff @angle:c3-cy-nn harmonic 64.1 117.09 # 5/2017 1 angle_coeff @angle:h1-cx-oh harmonic 51.6 111.16 # 5/2017 2 2.1291 angle_coeff @angle:cc-cx-op harmonic 67.0 116.69 # 5/2017 1 angle_coeff @angle:c-c3-np harmonic 66.4 111.18 # 5/2017 2 0.3155 angle_coeff @angle:cx-os-p5 harmonic 77.6 121.49 # 5/2017 1 angle_coeff @angle:oq-cy-oq harmonic 77.9 90.73 # 5/2017 2 0.2180 angle_coeff @angle:cy-cd-nd harmonic 66.4 118.88 # 5/2017 2 0.3763 angle_coeff @angle:cx-c-ne harmonic 67.8 112.89 # 5/2017 2 3.0729 angle_coeff @angle:oq-cy-os harmonic 72.0 108.91 # 5/2017 2 1.6832 angle_coeff @angle:ce-cx-cf harmonic 65.9 106.30 # 5/2017 2 0.2737 angle_coeff @angle:cf-cx-op harmonic 65.2 120.46 # 5/2017 2 0.3089 angle_coeff @angle:cf-cf-cx harmonic 67.3 105.06 # 5/2017 1 angle_coeff @angle:cv-cu-cx harmonic 59.7 149.42 # 5/2017 1 angle_coeff @angle:cx-sp-sp harmonic 81.3 54.12 # 5/2017 2 angle_coeff @angle:br-c2-cx harmonic 64.3 113.08 # 5/2017 2 0.6246 angle_coeff @angle:cy-cy-n1 harmonic 65.0 115.36 # 5/2017 1 angle_coeff @angle:c-cx-f harmonic 65.5 113.85 # 5/2017 2 0.1033 angle_coeff @angle:c-cx-cy harmonic 71.2 89.45 # 5/2017 2 3.2844 angle_coeff @angle:c3-cy-cx harmonic 62.8 112.55 # 5/2017 2 1.4880 angle_coeff @angle:c3-p5-np harmonic 39.0 104.48 # 5/2017 2 0.0144 angle_coeff @angle:cy-p5-s harmonic 36.2 116.63 # 5/2017 2 angle_coeff @angle:np-p3-ss harmonic 39.0 98.78 # 5/2017 2 3.2750 angle_coeff @angle:cy-cy-p5 harmonic 85.5 86.58 # 5/2017 2 angle_coeff @angle:cy-cv-n2 harmonic 63.9 132.92 # 5/2017 2 2.7922 angle_coeff @angle:c1-c3-cy harmonic 64.7 110.29 # 5/2017 1 angle_coeff @angle:oq-p5-oq harmonic 46.8 85.53 # 5/2017 2 angle_coeff @angle:p5-oq-p5 harmonic 108.4 94.45 # 5/2017 1 angle_coeff @angle:cx-cx-n1 harmonic 65.0 122.22 # 5/2017 2 2.3482 angle_coeff @angle:cd-cx-h1 harmonic 47.3 112.90 # 5/2017 2 0.0019 angle_coeff @angle:cd-cx-np harmonic 63.8 123.31 # 5/2017 2 angle_coeff @angle:c2-cx-cd harmonic 64.1 115.40 # 5/2017 2 0.2042 angle_coeff @angle:cx-op-op harmonic 85.8 56.13 # 5/2017 1 angle_coeff @angle:s4-cy-sq harmonic 66.0 92.38 # 5/2017 2 0.0006 angle_coeff @angle:c3-cy-s4 harmonic 62.4 100.56 # 5/2017 2 0.0091 angle_coeff @angle:c3-cy-h2 harmonic 44.7 118.37 # 5/2017 1 angle_coeff @angle:c3-cy-sq harmonic 62.3 106.21 # 5/2017 2 0.0145 angle_coeff @angle:cx-c2-os harmonic 68.3 116.34 # 5/2017 2 3.6043 angle_coeff @angle:cy-c3-s6 harmonic 63.3 106.22 # 5/2017 2 angle_coeff @angle:cy-py-cy harmonic 39.0 83.53 # 5/2017 2 angle_coeff @angle:py-cy-py harmonic 100.6 96.47 # 5/2017 2 angle_coeff @angle:cl-cy-cv harmonic 61.3 113.53 # 5/2017 2 0.7703 angle_coeff @angle:cl-c2-cv harmonic 62.7 122.17 # 5/2017 2 0.6394 angle_coeff @angle:cx-np-os harmonic 66.9 110.33 # 5/2017 2 1.1321 angle_coeff @angle:c-cy-oh harmonic 69.1 104.48 # 5/2017 1 angle_coeff @angle:c3-cy-oh harmonic 67.6 110.75 # 5/2017 2 1.5973 angle_coeff @angle:c3-nh-cy harmonic 62.3 119.55 # 5/2017 2 3.3739 angle_coeff @angle:c3-p5-op harmonic 39.3 107.93 # 5/2017 2 0.1775 angle_coeff @angle:ca-ce-cy harmonic 64.9 110.27 # 5/2017 2 19.5804 angle_coeff @angle:ca-cy-ce harmonic 67.2 100.40 # 5/2017 2 16.4058 angle_coeff @angle:cx-cu-f harmonic 59.3 146.47 # 5/2017 2 angle_coeff @angle:cu-cu-f harmonic 62.8 150.20 # 5/2017 2 angle_coeff @angle:c1-cy-hc harmonic 48.7 108.46 # 5/2017 1 angle_coeff @angle:n3-py-np harmonic 41.2 107.41 # 5/2017 1 angle_coeff @angle:cy-c3-n harmonic 70.1 98.88 # 5/2017 1 angle_coeff @angle:n2-ce-nm harmonic 71.2 124.51 # 5/2017 1 angle_coeff @angle:ce-ce-nm harmonic 67.1 119.01 # 5/2017 1 angle_coeff @angle:ca-ne-cv harmonic 66.2 124.70 # 5/2017 1 angle_coeff @angle:c2-cx-ni harmonic 67.7 107.88 # 5/2017 1 angle_coeff @angle:c-nj-nq harmonic 72.7 95.27 # 5/2017 1 angle_coeff @angle:ca-nj-nq harmonic 63.2 125.44 # 5/2017 1 angle_coeff @angle:cy-nq-nj harmonic 73.6 87.97 # 5/2017 1 angle_coeff @angle:hn-nq-nj harmonic 49.4 106.36 # 5/2017 1 angle_coeff @angle:c3-cy-no harmonic 63.5 116.41 # 5/2017 1 angle_coeff @angle:c-cy-sy harmonic 61.5 108.13 # 5/2017 1 angle_coeff @angle:ca-sy-cy harmonic 59.0 105.32 # 5/2017 1 angle_coeff @angle:h2-cx-np harmonic 48.0 116.40 # 5/2017 1 angle_coeff @angle:ca-cx-h2 harmonic 46.2 116.36 # 5/2017 1 angle_coeff @angle:c3-ss-cx harmonic 58.0 107.07 # 5/2017 1 angle_coeff @angle:cd-c3-cy harmonic 63.3 112.94 # 5/2017 1 angle_coeff @angle:c1-cx-ss harmonic 60.8 115.61 # 5/2017 1 angle_coeff @angle:c-cx-s4 harmonic 61.6 106.85 # 5/2017 1 angle_coeff @angle:cx-c3-s6 harmonic 64.0 104.37 # 5/2017 1 angle_coeff @angle:c2-c1-cv harmonic 58.3 179.30 # 5/2017 1 angle_coeff @angle:cx-c2-f harmonic 66.8 112.57 # 5/2017 1 angle_coeff @angle:ce-n2-nj harmonic 70.7 115.30 # 5/2017 1 angle_coeff @angle:cy-nj-n2 harmonic 61.4 133.72 # 5/2017 1 angle_coeff @angle:c-nj-n2 harmonic 64.1 129.93 # 5/2017 1 angle_coeff @angle:cx-sp-cx harmonic 87.8 47.47 # 5/2017 1 angle_coeff @angle:op-s6-sp harmonic 84.1 58.92 # 5/2017 1 angle_coeff @angle:op-sp-s6 harmonic 89.5 48.17 # 5/2017 1 angle_coeff @angle:s6-op-sp harmonic 74.2 72.91 # 5/2017 1 angle_coeff @angle:ce-cy-s4 harmonic 57.7 118.23 # 5/2017 1 angle_coeff @angle:cx-cy-nj harmonic 74.2 87.93 # 5/2017 1 angle_coeff @angle:cx-cy-h2 harmonic 43.9 123.72 # 5/2017 1 angle_coeff @angle:cx-cy-s6 harmonic 59.4 116.63 # 5/2017 1 angle_coeff @angle:cx-c-nj harmonic 75.7 90.16 # 5/2017 1 angle_coeff @angle:cd-c-cy harmonic 62.3 117.42 # 5/2017 1 angle_coeff @angle:c-nj-c1 harmonic 62.1 134.58 # 5/2017 1 angle_coeff @angle:c1-nj-cy harmonic 61.0 131.60 # 5/2017 1 angle_coeff @angle:cy-c3-i harmonic 56.2 115.35 # 5/2017 1 angle_coeff @angle:cg-c1-nj harmonic 60.6 179.85 # 5/2017 1 angle_coeff @angle:br-cy-c3 harmonic 61.6 115.71 # 5/2017 1 angle_coeff @angle:cx-c3-cy harmonic 67.6 97.58 # 5/2017 1 angle_coeff @angle:br-cy-cx harmonic 61.1 118.03 # 5/2017 1 angle_coeff @angle:c3-cx-cy harmonic 67.5 98.40 # 5/2017 1 angle_coeff @angle:cc-c3-cy harmonic 63.1 113.36 # 5/2017 1 angle_coeff @angle:c1-cy-oh harmonic 71.3 105.02 # 5/2017 1 angle_coeff @angle:c3-nh-cx harmonic 61.2 124.94 # 5/2017 1 angle_coeff @angle:cl-c-cx harmonic 61.5 112.60 # 5/2017 1 angle_coeff @angle:nj-c3-os harmonic 72.0 107.76 # 5/2017 1 angle_coeff @angle:cv-p3-n3 harmonic 38.7 106.66 # 5/2017 1 angle_coeff @angle:cy-p3-n3 harmonic 36.9 110.11 # 5/2017 1 angle_coeff @angle:cv-p3-cy harmonic 41.7 79.26 # 5/2017 1 angle_coeff @angle:cl-p5-cv harmonic 35.9 121.62 # 5/2017 1 angle_coeff @angle:cl-p5-cy harmonic 36.3 109.94 # 5/2017 1 angle_coeff @angle:cv-p5-n3 harmonic 38.9 117.63 # 5/2017 1 angle_coeff @angle:cv-p5-cy harmonic 41.4 86.14 # 5/2017 1 angle_coeff @angle:cl-cv-p3 harmonic 75.2 126.70 # 5/2017 1 angle_coeff @angle:cl-cv-p5 harmonic 77.2 129.39 # 5/2017 1 angle_coeff @angle:p3-cv-p5 harmonic 107.3 103.91 # 5/2017 1 angle_coeff @angle:p3-cy-p5 harmonic 105.8 90.63 # 5/2017 1 angle_coeff @angle:h1-cx-p5 harmonic 51.9 114.46 # 5/2017 1 angle_coeff @angle:op-cx-p5 harmonic 79.9 114.21 # 5/2017 1 angle_coeff @angle:ca-cy-oq harmonic 66.4 113.13 # 5/2017 1 angle_coeff @angle:c-cy-ce harmonic 62.4 113.62 # 5/2017 1 angle_coeff @angle:cf-ss-cx harmonic 60.8 100.73 # 5/2017 1 angle_coeff @angle:no-cx-op harmonic 68.1 115.78 # 5/2017 1 angle_coeff @angle:ce-cy-os harmonic 67.1 113.17 # 5/2017 1 angle_coeff @angle:h2-cx-no harmonic 48.4 110.83 # 5/2017 1 angle_coeff @angle:op-cx-s6 harmonic 63.6 111.21 # 5/2017 1 angle_coeff @angle:ce-cu-os harmonic 64.5 152.34 # 5/2017 1 angle_coeff @angle:cx-cu-os harmonic 62.9 140.68 # 5/2017 1 angle_coeff @angle:c3-os-cu harmonic 63.9 115.62 # 5/2017 1 angle_coeff @angle:cy-os-p5 harmonic 75.0 128.86 # 5/2017 1 angle_coeff @angle:sp-cx-sp harmonic 77.3 71.77 # 5/2017 1 angle_coeff @angle:ca-sy-np harmonic 63.8 101.17 # 5/2017 1 angle_coeff @angle:ni-c-ni harmonic 71.2 110.35 # 5/2017 1 angle_coeff @angle:c1-c3-nj harmonic 68.1 110.55 # 5/2017 1 angle_coeff @angle:cy-cy-s4 harmonic 56.2 122.92 # 5/2017 1 angle_coeff @angle:br-cy-br harmonic 67.1 111.77 # 5/2017 1 angle_coeff @angle:c1-cx-ce harmonic 62.3 123.15 # 5/2017 1 angle_coeff @angle:ce-cx-no harmonic 64.4 117.03 # 5/2017 1 angle_coeff @angle:c1-cx-cu harmonic 62.9 123.96 # 5/2017 1 angle_coeff @angle:cu-cx-no harmonic 65.0 117.44 # 5/2017 1 angle_coeff @angle:c1-cx-no harmonic 67.2 111.51 # 5/2017 1 angle_coeff @angle:cx-cu-ha harmonic 42.5 141.93 # 5/2017 1 angle_coeff @angle:ce-cu-ha harmonic 45.0 153.29 # 5/2017 1 angle_coeff @angle:c-oq-cv harmonic 70.8 90.77 # 5/2017 1 angle_coeff @angle:cx-c-oq harmonic 75.5 93.03 # 5/2017 1 angle_coeff @angle:cx-cv-oq harmonic 74.6 91.01 # 5/2017 1 angle_coeff @angle:cu-cv-oq harmonic 67.6 126.39 # 5/2017 1 angle_coeff @angle:cu-cv-cx harmonic 60.1 142.60 # 5/2017 1 angle_coeff @angle:cy-ce-n2 harmonic 64.6 129.87 # 5/2017 1 angle_coeff @angle:na-cc-nm harmonic 69.5 121.71 # 5/2017 1 angle_coeff @angle:nd-cc-nm harmonic 69.1 128.30 # 5/2017 1 angle_coeff @angle:cx-c-cy harmonic 70.0 90.96 # 5/2017 1 angle_coeff @angle:cx-cy-cx harmonic 62.3 115.08 # 5/2017 1 angle_coeff @angle:c3-ss-cv harmonic 61.5 101.05 # 5/2017 1 angle_coeff @angle:sq-cv-ss harmonic 60.7 127.72 # 5/2017 1 angle_coeff @angle:ce-cy-sq harmonic 68.7 87.80 # 5/2017 1 angle_coeff @angle:cy-p5-cy harmonic 40.7 80.34 # 5/2017 1 angle_coeff @angle:c3-cy-ss harmonic 61.5 108.69 # 5/2017 1 angle_coeff @angle:c-cx-no harmonic 66.0 111.53 # 5/2017 1 angle_coeff @angle:cy-c2-o harmonic 67.9 122.78 # 5/2017 1 angle_coeff @angle:ce-c-oq harmonic 76.2 92.92 # 5/2017 1 angle_coeff @angle:s4-cy-s4 harmonic 64.1 94.86 # 5/2017 1 angle_coeff @angle:s4-nq-s4 harmonic 64.0 109.31 # 5/2017 1 angle_coeff @angle:br-cy-oq harmonic 64.9 112.77 # 5/2017 1 angle_coeff @angle:br-c3-cx harmonic 62.4 110.58 # 5/2017 1 angle_coeff @angle:cl-cx-f harmonic 62.2 113.42 # 5/2017 1 angle_coeff @angle:cy-os-no harmonic 64.2 114.10 # 5/2017 1 angle_coeff @angle:nj-c-os harmonic 74.3 110.38 # 5/2017 1 angle_coeff @angle:f-cx-os harmonic 69.8 115.27 # 5/2017 1 angle_coeff @angle:c2-cy-nq harmonic 64.1 118.88 # 5/2017 1 angle_coeff @angle:cx-c3-p5 harmonic 76.9 112.94 # 5/2017 1 angle_coeff @angle:n3-cx-oh harmonic 71.8 111.48 # 5/2017 1 angle_coeff @angle:cx-c3-no harmonic 67.6 102.42 # 5/2017 1 angle_coeff @angle:c3-nl-c3 harmonic 63.0 108.92 # 5/2017 1 angle_coeff @angle:c3-cy-hx harmonic 46.1 111.70 # 5/2017 1 angle_coeff @angle:c3-c3-nl harmonic 64.3 113.93 # 5/2017 1 angle_coeff @angle:cl-c2-cy harmonic 60.3 123.60 # 5/2017 1 angle_coeff @angle:ca-cc-cy harmonic 60.9 128.96 # 5/2017 1 angle_coeff @angle:cf-ce-cx harmonic 67.2 111.99 # 5/2017 1 angle_coeff @angle:cc-n-cy harmonic 64.2 120.06 # 5/2017 1 angle_coeff @angle:ce-cx-n2 harmonic 100.5 49.50 # 5/2017 1 angle_coeff @angle:c-cx-n2 harmonic 65.6 116.10 # 5/2017 1 angle_coeff @angle:nb-ca-nn harmonic 72.3 119.11 # 5/2017 1 angle_coeff @angle:cy-n3-s6 harmonic 62.6 117.44 # 5/2017 1 angle_coeff @angle:br-cy-h1 harmonic 42.9 106.03 # 5/2017 1 angle_coeff @angle:c3-cx-oh harmonic 66.7 115.84 # 5/2017 1 angle_coeff @angle:c3-cx-cc harmonic 63.5 115.28 # 5/2017 1 angle_coeff @angle:ca-c3-np harmonic 66.7 110.86 # 5/2017 1 angle_coeff @angle:cy-c3-na harmonic 64.9 115.21 # 5/2017 1 angle_coeff @angle:np-c3-np harmonic 71.9 103.87 # 5/2017 1 angle_coeff @angle:cl-cv-cv harmonic 59.6 133.87 # 5/2017 1 angle_coeff @angle:cl-cv-cy harmonic 58.2 131.66 # 5/2017 1 angle_coeff @angle:cv-cv-os harmonic 68.0 130.42 # 5/2017 1 angle_coeff @angle:cy-cv-os harmonic 62.5 134.37 # 5/2017 1 angle_coeff @angle:c2-cy-cv harmonic 62.1 117.51 # 5/2017 1 angle_coeff @angle:cv-os-p5 harmonic 76.6 126.68 # 5/2017 1 angle_coeff @angle:c3-nq-nq harmonic 65.3 111.23 # 5/2017 1 angle_coeff @angle:c3-nh-cv harmonic 62.5 124.63 # 5/2017 1 angle_coeff @angle:hn-nq-nq harmonic 48.2 106.94 # 5/2017 1 angle_coeff @angle:cx-c2-ne harmonic 69.2 116.30 # 5/2017 1 angle_coeff @angle:cv-nh-hn harmonic 49.3 114.59 # 5/2017 1 angle_coeff @angle:cv-nh-n2 harmonic 68.9 117.39 # 5/2017 1 angle_coeff @angle:cc-os-cy harmonic 62.1 120.91 # 5/2017 1 angle_coeff @angle:cx-ce-n1 harmonic 66.6 122.09 # 5/2017 1 angle_coeff @angle:cv-nh-o harmonic 71.9 115.74 # 5/2017 1 angle_coeff @angle:cc-cx-h1 harmonic 46.8 116.98 # 5/2017 1 angle_coeff @angle:cc-cc-cx harmonic 64.8 118.16 # 5/2017 1 angle_coeff @angle:c2-cy-ce harmonic 62.3 116.90 # 5/2017 1 angle_coeff @angle:ce-cy-oh harmonic 67.1 113.87 # 5/2017 1 angle_coeff @angle:cx-p3-cx harmonic 53.4 45.87 # 5/2017 1 angle_coeff @angle:cc-ce-nj harmonic 67.6 115.31 # 5/2017 1 angle_coeff @angle:cy-ce-n1 harmonic 68.5 113.97 # 5/2017 1 angle_coeff @angle:ce-cy-n1 harmonic 68.0 108.60 # 5/2017 1 angle_coeff @angle:c1-n1-cy harmonic 56.1 179.35 # 5/2017 1 angle_coeff @angle:c-op-cx harmonic 90.4 57.80 # 5/2017 1 angle_coeff @angle:cx-c-op harmonic 86.9 72.05 # 5/2017 1 angle_coeff @angle:o-c-op harmonic 72.4 137.49 # 5/2017 1 angle_coeff @angle:c3-c-ni harmonic 66.1 114.01 # 5/2017 1 angle_coeff @angle:c-ne-cu harmonic 68.1 118.64 # 5/2017 1 angle_coeff @angle:cu-cx-op harmonic 100.4 51.95 # 5/2017 1 angle_coeff @angle:cx-cu-ne harmonic 60.0 158.18 # 5/2017 1 angle_coeff @angle:ne-cu-op harmonic 71.9 133.54 # 5/2017 1 angle_coeff @angle:cx-cu-op harmonic 90.7 68.28 # 5/2017 1 angle_coeff @angle:cy-c-s harmonic 61.2 124.50 # 5/2017 1 angle_coeff @angle:cu-op-cx harmonic 89.0 59.77 # 5/2017 1 angle_coeff @angle:cd-cx-op harmonic 66.9 115.97 # 5/2017 1 angle_coeff @angle:c-cx-cd harmonic 62.6 119.27 # 5/2017 1 angle_coeff @angle:c3-cv-cy harmonic 57.4 138.62 # 5/2017 1 angle_coeff @angle:c3-cv-ce harmonic 62.9 127.59 # 5/2017 1 angle_coeff @angle:os-cy-os harmonic 73.7 107.01 # 5/2017 1 angle_coeff @angle:c3-os-nj harmonic 65.6 110.39 # 5/2017 1 angle_coeff @angle:cy-c3-ss harmonic 60.2 114.66 # 5/2017 1 angle_coeff @angle:c-cx-oh harmonic 63.9 128.25 # 5/2017 1 angle_coeff @angle:ce-cx-oh harmonic 64.5 125.60 # 5/2017 1 angle_coeff @angle:ca-c3-nk harmonic 64.4 115.36 # 5/2017 1 angle_coeff @angle:cy-cx-op harmonic 65.6 116.61 # 5/2017 1 angle_coeff @angle:ch-c-cx harmonic 64.3 115.27 # 5/2017 1 angle_coeff @angle:cy-cx-h1 harmonic 45.6 114.75 # 5/2017 1 angle_coeff @angle:cx-cy-nq harmonic 64.5 115.83 # 5/2017 1 angle_coeff @angle:cx-cy-h1 harmonic 46.7 109.34 # 5/2017 1 angle_coeff @angle:np-p3-np harmonic 42.3 95.24 # 5/2017 1 angle_coeff @angle:h2-cy-nq harmonic 47.8 115.82 # 5/2017 1 angle_coeff @angle:nq-cy-os harmonic 69.1 115.12 # 5/2017 1 angle_coeff @angle:cv-n2-os harmonic 72.6 109.54 # 5/2017 1 angle_coeff @angle:c3-s6-nj harmonic 63.9 100.02 # 5/2017 1 angle_coeff @angle:cy-c2-nh harmonic 66.0 118.62 # 5/2017 1 angle_coeff @angle:cy-c2-n2 harmonic 66.1 124.85 # 5/2017 1 angle_coeff @angle:c2-cy-ca harmonic 62.4 116.61 # 5/2017 1 angle_coeff @angle:c-sq-cy harmonic 68.6 76.78 # 5/2017 1 angle_coeff @angle:cc-n-cx harmonic 64.0 120.69 # 5/2017 1 angle_coeff @angle:c3-nj-cx harmonic 59.3 132.94 # 5/2017 1 angle_coeff @angle:nj-c-oq harmonic 80.2 93.75 # 5/2017 1 angle_coeff @angle:nj-cx-op harmonic 66.6 125.92 # 5/2017 1 angle_coeff @angle:nj-cx-oq harmonic 78.7 90.20 # 5/2017 1 angle_coeff @angle:cx-cx-oq harmonic 63.7 125.67 # 5/2017 1 angle_coeff @angle:op-cx-oq harmonic 69.1 119.09 # 5/2017 1 angle_coeff @angle:c-oq-cx harmonic 72.3 87.79 # 5/2017 1 angle_coeff @angle:c3-os-np harmonic 65.5 107.95 # 5/2017 1 angle_coeff @angle:n-cx-op harmonic 70.5 113.29 # 5/2017 1 angle_coeff @angle:c2-cx-ce harmonic 66.4 105.95 # 5/2017 1 angle_coeff @angle:cu-c2-n harmonic 68.2 126.56 # 5/2017 1 angle_coeff @angle:c-cy-ss harmonic 58.8 118.39 # 5/2017 1 angle_coeff @angle:c1-n1-cx harmonic 57.5 177.15 # 5/2017 1 angle_coeff @angle:n1-cx-op harmonic 70.3 117.37 # 5/2017 1 angle_coeff @angle:ca-cy-nh harmonic 66.9 111.09 # 5/2017 1 angle_coeff @angle:cy-n3-sy harmonic 60.6 122.88 # 5/2017 1 angle_coeff @angle:op-cx-op harmonic 92.4 66.60 # 5/2017 1 angle_coeff @angle:ca-ce-cv harmonic 61.2 137.31 # 5/2017 1 angle_coeff @angle:c1-cx-ni harmonic 66.2 115.91 # 5/2017 1 angle_coeff @angle:c2-cy-c2 harmonic 63.2 114.06 # 5/2017 1 angle_coeff @angle:c1-c3-nq harmonic 67.6 112.05 # 5/2017 1 angle_coeff @angle:c1-c3-nk harmonic 67.3 108.99 # 5/2017 1 angle_coeff @angle:cy-c-ss harmonic 60.6 115.55 # 5/2017 1 angle_coeff @angle:nj-cy-sh harmonic 62.5 114.00 # 5/2017 1 angle_coeff @angle:h2-cy-sh harmonic 42.0 109.40 # 5/2017 1 angle_coeff @angle:cy-cy-sh harmonic 59.1 117.83 # 5/2017 1 angle_coeff @angle:cy-sh-hs harmonic 45.2 93.94 # 5/2017 1 angle_coeff @angle:c1-cy-cl harmonic 64.1 106.10 # 5/2017 1 angle_coeff @angle:c1-cy-cv harmonic 63.0 117.74 # 5/2017 1 angle_coeff @angle:n3-cx-p5 harmonic 78.8 115.88 # 5/2017 1 angle_coeff @angle:o-c-sq harmonic 59.9 132.86 # 5/2017 1 angle_coeff @angle:c-cx-cu harmonic 63.0 118.78 # 5/2017 1 angle_coeff @angle:ca-cx-f harmonic 66.3 111.96 # 5/2017 1 angle_coeff @angle:c2-cy-f harmonic 67.0 108.45 # 5/2017 1 angle_coeff @angle:cy-c2-f harmonic 64.7 117.19 # 5/2017 1 angle_coeff @angle:c2-cx-nm harmonic 66.4 114.54 # 5/2017 1 angle_coeff @angle:cy-c-sq harmonic 66.5 94.13 # 5/2017 1 angle_coeff @angle:c1-cy-oq harmonic 68.7 109.67 # 5/2017 1 angle_coeff @angle:c1-cy-c3 harmonic 64.8 110.22 # 5/2017 1 angle_coeff @angle:op-cx-s4 harmonic 62.6 111.64 # 5/2017 1 angle_coeff @angle:c3-cx-s4 harmonic 58.9 115.92 # 5/2017 1 angle_coeff @angle:ca-os-cx harmonic 66.3 106.92 # 5/2017 1 } # (end of angle_coeffs) write_once("Data Angles By Type") { @angle:hw-ow-hw @atom:hw @atom:ow @atom:hw @angle:hw-hw-ow @atom:hw @atom:hw @atom:ow @angle:br-c1-br @atom:br @atom:c1 @atom:br @angle:br-c1-c1 @atom:br @atom:c1 @atom:c1 @angle:c1-c1-c1 @atom:c1 @atom:c1 @atom:c1 @angle:c1-c1-c2 @atom:c1 @atom:c1 @atom:c2 @angle:c1-c1-c3 @atom:c1 @atom:c1 @atom:c3 @angle:c1-c1-ca @atom:c1 @atom:c1 @atom:ca @angle:c1-c1-cl @atom:c1 @atom:c1 @atom:cl @angle:c1-c1-f @atom:c1 @atom:c1 @atom:f @angle:c1-c1-ha @atom:c1 @atom:c1 @atom:ha @angle:c1-c1-hc @atom:c1 @atom:c1 @atom:hc @angle:c1-c1-i @atom:c1 @atom:c1 @atom:i @angle:c1-c1-n1 @atom:c1 @atom:c1 @atom:n1 @angle:c1-c1-n2 @atom:c1 @atom:c1 @atom:n2 @angle:c1-c1-n3 @atom:c1 @atom:c1 @atom:n3 @angle:c1-c1-n4 @atom:c1 @atom:c1 @atom:n4 @angle:c1-c1-n @atom:c1 @atom:c1 @atom:n @angle:c1-c1-na @atom:c1 @atom:c1 @atom:na @angle:c1-c1-nh @atom:c1 @atom:c1 @atom:nh @angle:c1-c1-no @atom:c1 @atom:c1 @atom:no @angle:c1-c1-o @atom:c1 @atom:c1 @atom:o @angle:c1-c1-oh @atom:c1 @atom:c1 @atom:oh @angle:c1-c1-os @atom:c1 @atom:c1 @atom:os @angle:c1-c1-p2 @atom:c1 @atom:c1 @atom:p2 @angle:c1-c1-p3 @atom:c1 @atom:c1 @atom:p3 @angle:c1-c1-p4 @atom:c1 @atom:c1 @atom:p4 @angle:c1-c1-p5 @atom:c1 @atom:c1 @atom:p5 @angle:c1-c1-s4 @atom:c1 @atom:c1 @atom:s4 @angle:c1-c1-s6 @atom:c1 @atom:c1 @atom:s6 @angle:c1-c1-s @atom:c1 @atom:c1 @atom:s @angle:c1-c1-sh @atom:c1 @atom:c1 @atom:sh @angle:c1-c1-ss @atom:c1 @atom:c1 @atom:ss @angle:c2-c1-c2 @atom:c2 @atom:c1 @atom:c2 @angle:c2-c1-ce @atom:c2 @atom:c1 @atom:ce @angle:c2-c1-n1 @atom:c2 @atom:c1 @atom:n1 @angle:c2-c1-o @atom:c2 @atom:c1 @atom:o @angle:c2-c1-s2 @atom:c2 @atom:c1 @atom:s2 @angle:c3-c1-c3 @atom:c3 @atom:c1 @atom:c3 @angle:c3-c1-cg @atom:c3 @atom:c1 @atom:cg @angle:c3-c1-n1 @atom:c3 @atom:c1 @atom:n1 @angle:ca-c1-ca @atom:ca @atom:c1 @atom:ca @angle:c-c1-c1 @atom:c @atom:c1 @atom:c1 @angle:cg-c1-ha @atom:cg @atom:c1 @atom:ha @angle:ch-c1-ha @atom:ch @atom:c1 @atom:ha @angle:cl-c1-cl @atom:cl @atom:c1 @atom:cl @angle:f-c1-f @atom:f @atom:c1 @atom:f @angle:i-c1-i @atom:i @atom:c1 @atom:i @angle:n1-c1-n1 @atom:n1 @atom:c1 @atom:n1 @angle:n1-c1-n3 @atom:n1 @atom:c1 @atom:n3 @angle:n1-c1-nh @atom:n1 @atom:c1 @atom:nh @angle:n1-c1-os @atom:n1 @atom:c1 @atom:os @angle:n1-c1-p3 @atom:n1 @atom:c1 @atom:p3 @angle:n1-c1-ss @atom:n1 @atom:c1 @atom:ss @angle:n2-c1-n2 @atom:n2 @atom:c1 @atom:n2 @angle:n2-c1-o @atom:n2 @atom:c1 @atom:o @angle:n2-c1-s @atom:n2 @atom:c1 @atom:s @angle:n3-c1-n3 @atom:n3 @atom:c1 @atom:n3 @angle:n4-c1-n4 @atom:n4 @atom:c1 @atom:n4 @angle:na-c1-na @atom:na @atom:c1 @atom:na @angle:ne-c1-o @atom:ne @atom:c1 @atom:o @angle:ne-c1-s @atom:ne @atom:c1 @atom:s @angle:nf-c1-o @atom:nf @atom:c1 @atom:o @angle:nh-c1-nh @atom:nh @atom:c1 @atom:nh @angle:n-c1-n @atom:n @atom:c1 @atom:n @angle:no-c1-no @atom:no @atom:c1 @atom:no @angle:oh-c1-oh @atom:oh @atom:c1 @atom:oh @angle:o-c1-o @atom:o @atom:c1 @atom:o @angle:os-c1-os @atom:os @atom:c1 @atom:os @angle:p2-c1-p2 @atom:p2 @atom:c1 @atom:p2 @angle:p3-c1-p3 @atom:p3 @atom:c1 @atom:p3 @angle:p4-c1-p4 @atom:p4 @atom:c1 @atom:p4 @angle:p5-c1-p5 @atom:p5 @atom:c1 @atom:p5 @angle:s2-c1-s2 @atom:s2 @atom:c1 @atom:s2 @angle:s4-c1-s4 @atom:s4 @atom:c1 @atom:s4 @angle:s6-c1-s6 @atom:s6 @atom:c1 @atom:s6 @angle:sh-c1-sh @atom:sh @atom:c1 @atom:sh @angle:s-c1-s @atom:s @atom:c1 @atom:s @angle:ss-c1-ss @atom:ss @atom:c1 @atom:ss @angle:br-c2-br @atom:br @atom:c2 @atom:br @angle:br-c2-c2 @atom:br @atom:c2 @atom:c2 @angle:br-c2-c3 @atom:br @atom:c2 @atom:c3 @angle:br-c2-ce @atom:br @atom:c2 @atom:ce @angle:br-c2-h4 @atom:br @atom:c2 @atom:h4 @angle:br-c2-ha @atom:br @atom:c2 @atom:ha @angle:c1-c2-c1 @atom:c1 @atom:c2 @atom:c1 @angle:c1-c2-c2 @atom:c1 @atom:c2 @atom:c2 @angle:c1-c2-c3 @atom:c1 @atom:c2 @atom:c3 @angle:c1-c2-f @atom:c1 @atom:c2 @atom:f @angle:c1-c2-ha @atom:c1 @atom:c2 @atom:ha @angle:c2-c2-c2 @atom:c2 @atom:c2 @atom:c2 @angle:c2-c2-c3 @atom:c2 @atom:c2 @atom:c3 @angle:c2-c2-ca @atom:c2 @atom:c2 @atom:ca @angle:c2-c2-cc @atom:c2 @atom:c2 @atom:cc @angle:c2-c2-cd @atom:c2 @atom:c2 @atom:cd @angle:c2-c2-cl @atom:c2 @atom:c2 @atom:cl @angle:c2-c2-cx @atom:c2 @atom:c2 @atom:cx @angle:c2-c2-cy @atom:c2 @atom:c2 @atom:cy @angle:c2-c2-f @atom:c2 @atom:c2 @atom:f @angle:c2-c2-h4 @atom:c2 @atom:c2 @atom:h4 @angle:c2-c2-ha @atom:c2 @atom:c2 @atom:ha @angle:c2-c2-hc @atom:c2 @atom:c2 @atom:hc @angle:c2-c2-hx @atom:c2 @atom:c2 @atom:hx @angle:c2-c2-i @atom:c2 @atom:c2 @atom:i @angle:c2-c2-n1 @atom:c2 @atom:c2 @atom:n1 @angle:c2-c2-n2 @atom:c2 @atom:c2 @atom:n2 @angle:c2-c2-n3 @atom:c2 @atom:c2 @atom:n3 @angle:c2-c2-n4 @atom:c2 @atom:c2 @atom:n4 @angle:c2-c2-n @atom:c2 @atom:c2 @atom:n @angle:c2-c2-na @atom:c2 @atom:c2 @atom:na @angle:c2-c2-nh @atom:c2 @atom:c2 @atom:nh @angle:c2-c2-no @atom:c2 @atom:c2 @atom:no @angle:c2-c2-o @atom:c2 @atom:c2 @atom:o @angle:c2-c2-oh @atom:c2 @atom:c2 @atom:oh @angle:c2-c2-os @atom:c2 @atom:c2 @atom:os @angle:c2-c2-p2 @atom:c2 @atom:c2 @atom:p2 @angle:c2-c2-p3 @atom:c2 @atom:c2 @atom:p3 @angle:c2-c2-p4 @atom:c2 @atom:c2 @atom:p4 @angle:c2-c2-p5 @atom:c2 @atom:c2 @atom:p5 @angle:c2-c2-s4 @atom:c2 @atom:c2 @atom:s4 @angle:c2-c2-s6 @atom:c2 @atom:c2 @atom:s6 @angle:c2-c2-s @atom:c2 @atom:c2 @atom:s @angle:c2-c2-sh @atom:c2 @atom:c2 @atom:sh @angle:c2-c2-ss @atom:c2 @atom:c2 @atom:ss @angle:c3-c2-c3 @atom:c3 @atom:c2 @atom:c3 @angle:c3-c2-cc @atom:c3 @atom:c2 @atom:cc @angle:c3-c2-cd @atom:c3 @atom:c2 @atom:cd @angle:c3-c2-ce @atom:c3 @atom:c2 @atom:ce @angle:c3-c2-cf @atom:c3 @atom:c2 @atom:cf @angle:c3-c2-h4 @atom:c3 @atom:c2 @atom:h4 @angle:c3-c2-ha @atom:c3 @atom:c2 @atom:ha @angle:c3-c2-hc @atom:c3 @atom:c2 @atom:hc @angle:c3-c2-n2 @atom:c3 @atom:c2 @atom:n2 @angle:c3-c2-n @atom:c3 @atom:c2 @atom:n @angle:c3-c2-na @atom:c3 @atom:c2 @atom:na @angle:c3-c2-ne @atom:c3 @atom:c2 @atom:ne @angle:c3-c2-nf @atom:c3 @atom:c2 @atom:nf @angle:c3-c2-nh @atom:c3 @atom:c2 @atom:nh @angle:c3-c2-o @atom:c3 @atom:c2 @atom:o @angle:c3-c2-oh @atom:c3 @atom:c2 @atom:oh @angle:c3-c2-os @atom:c3 @atom:c2 @atom:os @angle:c3-c2-p2 @atom:c3 @atom:c2 @atom:p2 @angle:c3-c2-s @atom:c3 @atom:c2 @atom:s @angle:c3-c2-ss @atom:c3 @atom:c2 @atom:ss @angle:ca-c2-ca @atom:ca @atom:c2 @atom:ca @angle:ca-c2-hc @atom:ca @atom:c2 @atom:hc @angle:c-c2-c2 @atom:c @atom:c2 @atom:c2 @angle:c-c2-c3 @atom:c @atom:c2 @atom:c3 @angle:c-c2-c @atom:c @atom:c2 @atom:c @angle:cc-c2-h4 @atom:cc @atom:c2 @atom:h4 @angle:cc-c2-ha @atom:cc @atom:c2 @atom:ha @angle:cc-c2-nh @atom:cc @atom:c2 @atom:nh @angle:cc-c2-o @atom:cc @atom:c2 @atom:o @angle:cd-c2-ha @atom:cd @atom:c2 @atom:ha @angle:ce-c2-cl @atom:ce @atom:c2 @atom:cl @angle:ce-c2-h4 @atom:ce @atom:c2 @atom:h4 @angle:ce-c2-ha @atom:ce @atom:c2 @atom:ha @angle:ce-c2-na @atom:ce @atom:c2 @atom:na @angle:ce-c2-nh @atom:ce @atom:c2 @atom:nh @angle:ce-c2-no @atom:ce @atom:c2 @atom:no @angle:ce-c2-o @atom:ce @atom:c2 @atom:o @angle:ce-c2-oh @atom:ce @atom:c2 @atom:oh @angle:ce-c2-os @atom:ce @atom:c2 @atom:os @angle:cf-c2-ha @atom:cf @atom:c2 @atom:ha @angle:c-c2-ha @atom:c @atom:c2 @atom:ha @angle:c-c2-hc @atom:c @atom:c2 @atom:hc @angle:cl-c2-cl @atom:cl @atom:c2 @atom:cl @angle:cl-c2-h4 @atom:cl @atom:c2 @atom:h4 @angle:cl-c2-ha @atom:cl @atom:c2 @atom:ha @angle:cx-c2-ha @atom:cx @atom:c2 @atom:ha @angle:f-c2-f @atom:f @atom:c2 @atom:f @angle:f-c2-ha @atom:f @atom:c2 @atom:ha @angle:h4-c2-n2 @atom:h4 @atom:c2 @atom:n2 @angle:h4-c2-n @atom:h4 @atom:c2 @atom:n @angle:h4-c2-na @atom:h4 @atom:c2 @atom:na @angle:h4-c2-ne @atom:h4 @atom:c2 @atom:ne @angle:h4-c2-nh @atom:h4 @atom:c2 @atom:nh @angle:h4-c2-no @atom:h4 @atom:c2 @atom:no @angle:h4-c2-os @atom:h4 @atom:c2 @atom:os @angle:h4-c2-ss @atom:h4 @atom:c2 @atom:ss @angle:h5-c2-n2 @atom:h5 @atom:c2 @atom:n2 @angle:h5-c2-na @atom:h5 @atom:c2 @atom:na @angle:h5-c2-ne @atom:h5 @atom:c2 @atom:ne @angle:h5-c2-nh @atom:h5 @atom:c2 @atom:nh @angle:ha-c2-ha @atom:ha @atom:c2 @atom:ha @angle:ha-c2-n1 @atom:ha @atom:c2 @atom:n1 @angle:ha-c2-n2 @atom:ha @atom:c2 @atom:n2 @angle:ha-c2-n3 @atom:ha @atom:c2 @atom:n3 @angle:ha-c2-n @atom:ha @atom:c2 @atom:n @angle:ha-c2-na @atom:ha @atom:c2 @atom:na @angle:ha-c2-ne @atom:ha @atom:c2 @atom:ne @angle:ha-c2-nf @atom:ha @atom:c2 @atom:nf @angle:ha-c2-nh @atom:ha @atom:c2 @atom:nh @angle:ha-c2-no @atom:ha @atom:c2 @atom:no @angle:ha-c2-o @atom:ha @atom:c2 @atom:o @angle:ha-c2-oh @atom:ha @atom:c2 @atom:oh @angle:ha-c2-os @atom:ha @atom:c2 @atom:os @angle:ha-c2-p2 @atom:ha @atom:c2 @atom:p2 @angle:ha-c2-p3 @atom:ha @atom:c2 @atom:p3 @angle:ha-c2-p4 @atom:ha @atom:c2 @atom:p4 @angle:ha-c2-p5 @atom:ha @atom:c2 @atom:p5 @angle:ha-c2-pe @atom:ha @atom:c2 @atom:pe @angle:ha-c2-pf @atom:ha @atom:c2 @atom:pf @angle:ha-c2-s2 @atom:ha @atom:c2 @atom:s2 @angle:ha-c2-s4 @atom:ha @atom:c2 @atom:s4 @angle:ha-c2-s @atom:ha @atom:c2 @atom:s @angle:ha-c2-s6 @atom:ha @atom:c2 @atom:s6 @angle:ha-c2-sh @atom:ha @atom:c2 @atom:sh @angle:ha-c2-ss @atom:ha @atom:c2 @atom:ss @angle:hc-c2-hc @atom:hc @atom:c2 @atom:hc @angle:hc-c2-n2 @atom:hc @atom:c2 @atom:n2 @angle:hc-c2-n @atom:hc @atom:c2 @atom:n @angle:hc-c2-na @atom:hc @atom:c2 @atom:na @angle:hc-c2-nh @atom:hc @atom:c2 @atom:nh @angle:hc-c2-no @atom:hc @atom:c2 @atom:no @angle:hc-c2-oh @atom:hc @atom:c2 @atom:oh @angle:hc-c2-os @atom:hc @atom:c2 @atom:os @angle:hc-c2-p3 @atom:hc @atom:c2 @atom:p3 @angle:hc-c2-p5 @atom:hc @atom:c2 @atom:p5 @angle:hc-c2-s4 @atom:hc @atom:c2 @atom:s4 @angle:hc-c2-s6 @atom:hc @atom:c2 @atom:s6 @angle:hc-c2-sh @atom:hc @atom:c2 @atom:sh @angle:hc-c2-ss @atom:hc @atom:c2 @atom:ss @angle:hx-c2-n4 @atom:hx @atom:c2 @atom:n4 @angle:i-c2-i @atom:i @atom:c2 @atom:i @angle:n1-c2-n1 @atom:n1 @atom:c2 @atom:n1 @angle:n2-c2-n2 @atom:n2 @atom:c2 @atom:n2 @angle:n2-c2-n4 @atom:n2 @atom:c2 @atom:n4 @angle:n2-c2-na @atom:n2 @atom:c2 @atom:na @angle:n2-c2-nh @atom:n2 @atom:c2 @atom:nh @angle:n2-c2-oh @atom:n2 @atom:c2 @atom:oh @angle:n2-c2-os @atom:n2 @atom:c2 @atom:os @angle:n2-c2-ss @atom:n2 @atom:c2 @atom:ss @angle:n3-c2-n3 @atom:n3 @atom:c2 @atom:n3 @angle:n4-c2-n4 @atom:n4 @atom:c2 @atom:n4 @angle:n4-c2-ss @atom:n4 @atom:c2 @atom:ss @angle:na-c2-na @atom:na @atom:c2 @atom:na @angle:ne-c2-nh @atom:ne @atom:c2 @atom:nh @angle:ne-c2-os @atom:ne @atom:c2 @atom:os @angle:ne-c2-ss @atom:ne @atom:c2 @atom:ss @angle:nf-c2-nh @atom:nf @atom:c2 @atom:nh @angle:nh-c2-nh @atom:nh @atom:c2 @atom:nh @angle:nh-c2-oh @atom:nh @atom:c2 @atom:oh @angle:nh-c2-os @atom:nh @atom:c2 @atom:os @angle:nh-c2-ss @atom:nh @atom:c2 @atom:ss @angle:n-c2-n2 @atom:n @atom:c2 @atom:n2 @angle:n-c2-n @atom:n @atom:c2 @atom:n @angle:n-c2-na @atom:n @atom:c2 @atom:na @angle:n-c2-ne @atom:n @atom:c2 @atom:ne @angle:n-c2-nh @atom:n @atom:c2 @atom:nh @angle:no-c2-no @atom:no @atom:c2 @atom:no @angle:n-c2-ss @atom:n @atom:c2 @atom:ss @angle:oh-c2-oh @atom:oh @atom:c2 @atom:oh @angle:o-c2-o @atom:o @atom:c2 @atom:o @angle:o-c2-oh @atom:o @atom:c2 @atom:oh @angle:o-c2-s @atom:o @atom:c2 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@atom:i @angle:cg-c1-nj @atom:cg @atom:c1 @atom:nj @angle:br-cy-c3 @atom:br @atom:cy @atom:c3 @angle:cx-c3-cy @atom:cx @atom:c3 @atom:cy @angle:br-cy-cx @atom:br @atom:cy @atom:cx @angle:c3-cx-cy @atom:c3 @atom:cx @atom:cy @angle:cc-c3-cy @atom:cc @atom:c3 @atom:cy @angle:c1-cy-oh @atom:c1 @atom:cy @atom:oh @angle:c3-nh-cx @atom:c3 @atom:nh @atom:cx @angle:cl-c-cx @atom:cl @atom:c @atom:cx @angle:nj-c3-os @atom:nj @atom:c3 @atom:os @angle:cv-p3-n3 @atom:cv @atom:p3 @atom:n3 @angle:cy-p3-n3 @atom:cy @atom:p3 @atom:n3 @angle:cv-p3-cy @atom:cv @atom:p3 @atom:cy @angle:cl-p5-cv @atom:cl @atom:p5 @atom:cv @angle:cl-p5-cy @atom:cl @atom:p5 @atom:cy @angle:cv-p5-n3 @atom:cv @atom:p5 @atom:n3 @angle:cv-p5-cy @atom:cv @atom:p5 @atom:cy @angle:cl-cv-p3 @atom:cl @atom:cv @atom:p3 @angle:cl-cv-p5 @atom:cl @atom:cv @atom:p5 @angle:p3-cv-p5 @atom:p3 @atom:cv @atom:p5 @angle:p3-cy-p5 @atom:p3 @atom:cy @atom:p5 @angle:h1-cx-p5 @atom:h1 @atom:cx @atom:p5 @angle:op-cx-p5 @atom:op @atom:cx @atom:p5 @angle:ca-cy-oq @atom:ca @atom:cy @atom:oq @angle:c-cy-ce @atom:c @atom:cy @atom:ce @angle:cf-ss-cx @atom:cf @atom:ss @atom:cx @angle:no-cx-op @atom:no @atom:cx @atom:op @angle:ce-cy-os @atom:ce @atom:cy @atom:os @angle:h2-cx-no @atom:h2 @atom:cx @atom:no @angle:op-cx-s6 @atom:op @atom:cx @atom:s6 @angle:ce-cu-os @atom:ce @atom:cu @atom:os @angle:cx-cu-os @atom:cx @atom:cu @atom:os @angle:c3-os-cu @atom:c3 @atom:os @atom:cu @angle:cy-os-p5 @atom:cy @atom:os @atom:p5 @angle:sp-cx-sp @atom:sp @atom:cx @atom:sp @angle:ca-sy-np @atom:ca @atom:sy @atom:np @angle:ni-c-ni @atom:ni @atom:c @atom:ni @angle:c1-c3-nj @atom:c1 @atom:c3 @atom:nj @angle:cy-cy-s4 @atom:cy @atom:cy @atom:s4 @angle:br-cy-br @atom:br @atom:cy @atom:br @angle:c1-cx-ce @atom:c1 @atom:cx @atom:ce @angle:ce-cx-no @atom:ce @atom:cx @atom:no @angle:c1-cx-cu @atom:c1 @atom:cx @atom:cu @angle:cu-cx-no @atom:cu @atom:cx @atom:no @angle:c1-cx-no @atom:c1 @atom:cx @atom:no @angle:cx-cu-ha @atom:cx @atom:cu @atom:ha @angle:ce-cu-ha @atom:ce @atom:cu @atom:ha @angle:c-oq-cv @atom:c @atom:oq @atom:cv @angle:cx-c-oq @atom:cx @atom:c @atom:oq @angle:cx-cv-oq @atom:cx @atom:cv @atom:oq @angle:cu-cv-oq @atom:cu @atom:cv @atom:oq @angle:cu-cv-cx @atom:cu @atom:cv @atom:cx @angle:cy-ce-n2 @atom:cy @atom:ce @atom:n2 @angle:na-cc-nm @atom:na @atom:cc @atom:nm @angle:nd-cc-nm @atom:nd @atom:cc @atom:nm @angle:cx-c-cy @atom:cx @atom:c @atom:cy @angle:cx-cy-cx @atom:cx @atom:cy @atom:cx @angle:c3-ss-cv @atom:c3 @atom:ss @atom:cv @angle:sq-cv-ss @atom:sq @atom:cv @atom:ss @angle:ce-cy-sq @atom:ce @atom:cy @atom:sq @angle:cy-p5-cy @atom:cy @atom:p5 @atom:cy @angle:c3-cy-ss @atom:c3 @atom:cy @atom:ss @angle:c-cx-no @atom:c @atom:cx @atom:no @angle:cy-c2-o @atom:cy @atom:c2 @atom:o @angle:ce-c-oq @atom:ce @atom:c @atom:oq @angle:s4-cy-s4 @atom:s4 @atom:cy @atom:s4 @angle:s4-nq-s4 @atom:s4 @atom:nq @atom:s4 @angle:br-cy-oq @atom:br @atom:cy @atom:oq @angle:br-c3-cx @atom:br @atom:c3 @atom:cx @angle:cl-cx-f @atom:cl @atom:cx @atom:f @angle:cy-os-no @atom:cy @atom:os @atom:no @angle:nj-c-os @atom:nj @atom:c @atom:os @angle:f-cx-os @atom:f @atom:cx @atom:os @angle:c2-cy-nq @atom:c2 @atom:cy @atom:nq @angle:cx-c3-p5 @atom:cx @atom:c3 @atom:p5 @angle:n3-cx-oh @atom:n3 @atom:cx @atom:oh @angle:cx-c3-no @atom:cx @atom:c3 @atom:no @angle:c3-nl-c3 @atom:c3 @atom:nl @atom:c3 @angle:c3-cy-hx @atom:c3 @atom:cy @atom:hx @angle:c3-c3-nl @atom:c3 @atom:c3 @atom:nl @angle:cl-c2-cy @atom:cl @atom:c2 @atom:cy @angle:ca-cc-cy @atom:ca @atom:cc @atom:cy @angle:cf-ce-cx @atom:cf @atom:ce @atom:cx @angle:cc-n-cy @atom:cc @atom:n @atom:cy @angle:ce-cx-n2 @atom:ce @atom:cx @atom:n2 @angle:c-cx-n2 @atom:c @atom:cx @atom:n2 @angle:nb-ca-nn @atom:nb @atom:ca @atom:nn @angle:cy-n3-s6 @atom:cy @atom:n3 @atom:s6 @angle:br-cy-h1 @atom:br @atom:cy @atom:h1 @angle:c3-cx-oh @atom:c3 @atom:cx @atom:oh @angle:c3-cx-cc @atom:c3 @atom:cx @atom:cc @angle:ca-c3-np @atom:ca @atom:c3 @atom:np @angle:cy-c3-na @atom:cy @atom:c3 @atom:na @angle:np-c3-np @atom:np @atom:c3 @atom:np @angle:cl-cv-cv @atom:cl @atom:cv @atom:cv @angle:cl-cv-cy @atom:cl @atom:cv @atom:cy @angle:cv-cv-os @atom:cv @atom:cv @atom:os @angle:cy-cv-os @atom:cy @atom:cv @atom:os @angle:c2-cy-cv @atom:c2 @atom:cy @atom:cv @angle:cv-os-p5 @atom:cv @atom:os @atom:p5 @angle:c3-nq-nq @atom:c3 @atom:nq @atom:nq @angle:c3-nh-cv @atom:c3 @atom:nh @atom:cv @angle:hn-nq-nq @atom:hn @atom:nq @atom:nq @angle:cx-c2-ne @atom:cx @atom:c2 @atom:ne @angle:cv-nh-hn @atom:cv @atom:nh @atom:hn @angle:cv-nh-n2 @atom:cv @atom:nh @atom:n2 @angle:cc-os-cy @atom:cc @atom:os @atom:cy @angle:cx-ce-n1 @atom:cx @atom:ce @atom:n1 @angle:cv-nh-o @atom:cv @atom:nh @atom:o @angle:cc-cx-h1 @atom:cc @atom:cx @atom:h1 @angle:cc-cc-cx @atom:cc @atom:cc @atom:cx @angle:c2-cy-ce @atom:c2 @atom:cy @atom:ce @angle:ce-cy-oh @atom:ce @atom:cy @atom:oh @angle:cx-p3-cx @atom:cx @atom:p3 @atom:cx @angle:cc-ce-nj @atom:cc @atom:ce @atom:nj @angle:cy-ce-n1 @atom:cy @atom:ce @atom:n1 @angle:ce-cy-n1 @atom:ce @atom:cy @atom:n1 @angle:c1-n1-cy @atom:c1 @atom:n1 @atom:cy @angle:c-op-cx @atom:c @atom:op @atom:cx @angle:cx-c-op @atom:cx @atom:c @atom:op @angle:o-c-op @atom:o @atom:c @atom:op @angle:c3-c-ni @atom:c3 @atom:c @atom:ni @angle:c-ne-cu @atom:c @atom:ne @atom:cu @angle:cu-cx-op @atom:cu @atom:cx @atom:op @angle:cx-cu-ne @atom:cx @atom:cu @atom:ne @angle:ne-cu-op @atom:ne @atom:cu @atom:op @angle:cx-cu-op @atom:cx @atom:cu @atom:op @angle:cy-c-s @atom:cy @atom:c @atom:s @angle:cu-op-cx @atom:cu @atom:op @atom:cx @angle:cd-cx-op @atom:cd @atom:cx @atom:op @angle:c-cx-cd @atom:c @atom:cx @atom:cd @angle:c3-cv-cy @atom:c3 @atom:cv @atom:cy @angle:c3-cv-ce @atom:c3 @atom:cv @atom:ce @angle:os-cy-os @atom:os @atom:cy @atom:os @angle:c3-os-nj @atom:c3 @atom:os @atom:nj @angle:cy-c3-ss @atom:cy @atom:c3 @atom:ss @angle:c-cx-oh @atom:c @atom:cx @atom:oh @angle:ce-cx-oh @atom:ce @atom:cx @atom:oh @angle:ca-c3-nk @atom:ca @atom:c3 @atom:nk @angle:cy-cx-op @atom:cy @atom:cx @atom:op @angle:ch-c-cx @atom:ch @atom:c @atom:cx @angle:cy-cx-h1 @atom:cy @atom:cx @atom:h1 @angle:cx-cy-nq @atom:cx @atom:cy @atom:nq @angle:cx-cy-h1 @atom:cx @atom:cy @atom:h1 @angle:np-p3-np @atom:np @atom:p3 @atom:np @angle:h2-cy-nq @atom:h2 @atom:cy @atom:nq @angle:nq-cy-os @atom:nq @atom:cy @atom:os @angle:cv-n2-os @atom:cv @atom:n2 @atom:os @angle:c3-s6-nj @atom:c3 @atom:s6 @atom:nj @angle:cy-c2-nh @atom:cy @atom:c2 @atom:nh @angle:cy-c2-n2 @atom:cy @atom:c2 @atom:n2 @angle:c2-cy-ca @atom:c2 @atom:cy @atom:ca @angle:c-sq-cy @atom:c @atom:sq @atom:cy @angle:cc-n-cx @atom:cc @atom:n @atom:cx @angle:c3-nj-cx @atom:c3 @atom:nj @atom:cx @angle:nj-c-oq @atom:nj @atom:c @atom:oq @angle:nj-cx-op @atom:nj @atom:cx @atom:op @angle:nj-cx-oq @atom:nj @atom:cx @atom:oq @angle:cx-cx-oq @atom:cx @atom:cx @atom:oq @angle:op-cx-oq @atom:op @atom:cx @atom:oq @angle:c-oq-cx @atom:c @atom:oq @atom:cx @angle:c3-os-np @atom:c3 @atom:os @atom:np @angle:n-cx-op @atom:n @atom:cx @atom:op @angle:c2-cx-ce @atom:c2 @atom:cx @atom:ce @angle:cu-c2-n @atom:cu @atom:c2 @atom:n @angle:c-cy-ss @atom:c @atom:cy @atom:ss @angle:c1-n1-cx @atom:c1 @atom:n1 @atom:cx @angle:n1-cx-op @atom:n1 @atom:cx @atom:op @angle:ca-cy-nh @atom:ca @atom:cy @atom:nh @angle:cy-n3-sy @atom:cy @atom:n3 @atom:sy @angle:op-cx-op @atom:op @atom:cx @atom:op @angle:ca-ce-cv @atom:ca @atom:ce @atom:cv @angle:c1-cx-ni @atom:c1 @atom:cx @atom:ni @angle:c2-cy-c2 @atom:c2 @atom:cy @atom:c2 @angle:c1-c3-nq @atom:c1 @atom:c3 @atom:nq @angle:c1-c3-nk @atom:c1 @atom:c3 @atom:nk @angle:cy-c-ss @atom:cy @atom:c @atom:ss @angle:nj-cy-sh @atom:nj @atom:cy @atom:sh @angle:h2-cy-sh @atom:h2 @atom:cy @atom:sh @angle:cy-cy-sh @atom:cy @atom:cy @atom:sh @angle:cy-sh-hs @atom:cy @atom:sh @atom:hs @angle:c1-cy-cl @atom:c1 @atom:cy @atom:cl @angle:c1-cy-cv @atom:c1 @atom:cy @atom:cv @angle:n3-cx-p5 @atom:n3 @atom:cx @atom:p5 @angle:o-c-sq @atom:o @atom:c @atom:sq @angle:c-cx-cu @atom:c @atom:cx @atom:cu @angle:ca-cx-f @atom:ca @atom:cx @atom:f @angle:c2-cy-f @atom:c2 @atom:cy @atom:f @angle:cy-c2-f @atom:cy @atom:c2 @atom:f @angle:c2-cx-nm @atom:c2 @atom:cx @atom:nm @angle:cy-c-sq @atom:cy @atom:c @atom:sq @angle:c1-cy-oq @atom:c1 @atom:cy @atom:oq @angle:c1-cy-c3 @atom:c1 @atom:cy @atom:c3 @angle:op-cx-s4 @atom:op @atom:cx @atom:s4 @angle:c3-cx-s4 @atom:c3 @atom:cx @atom:s4 @angle:ca-os-cx @atom:ca @atom:os @atom:cx } # (end of Angles By Type) write_once("In Settings") { dihedral_coeff @dihedral:X-c-c-X fourier 1 0.3 2 180.0 dihedral_coeff @dihedral:X-c-c1-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c-cg-X fourier 1 0.0 2 180.0 # same as X-c-c1-X dihedral_coeff @dihedral:X-c-ch-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c-c2-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-c-cu-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-c-cv-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-c-ce-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-c-cf-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-c-c3-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 dihedral_coeff @dihedral:X-c-cx-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 dihedral_coeff @dihedral:X-c-cy-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 dihedral_coeff @dihedral:X-c-ca-X fourier 1 1.0 2 180.0 # optimized by Junmei Wang, Jan-2013 dihedral_coeff @dihedral:X-c-cc-X fourier 1 2.875 2 180.0 # statistic value dihedral_coeff @dihedral:X-c-cd-X fourier 1 2.875 2 180.0 # statistic value dihedral_coeff @dihedral:X-c-n-X fourier 1 2.5 2 180.0 # AA,NMA (no c-n3, c-n4, c-nh) dihedral_coeff @dihedral:X-c-n2-X fourier 1 4.15 2 180.0 # double bond, same as X-c2-n2-X dihedral_coeff @dihedral:X-c-nc-X fourier 1 4.0 2 180.0 # same as X-C-NC-X dihedral_coeff @dihedral:X-c-nd-X fourier 1 4.0 2 180.0 # same as X-C-NC-X dihedral_coeff @dihedral:X-c-ne-X fourier 1 0.2 2 180.0 # single bond dihedral_coeff @dihedral:X-c-nf-X fourier 1 0.2 2 180.0 # single bond dihedral_coeff @dihedral:X-c-na-X fourier 2 1.45 2 180.0 0.35 4 180.0 dihedral_coeff @dihedral:X-c-no-X fourier 1 0.45 2 180.0 dihedral_coeff @dihedral:X-c-oh-X fourier 1 2.3 2 180.0 # Junmei et al, 1999 dihedral_coeff @dihedral:X-c-os-X fourier 1 2.7 2 180.0 # Junmei et al, 1999 dihedral_coeff @dihedral:X-c-p2-X fourier 1 6.65 2 180.0 # double bond, same as X-c2-p2-X dihedral_coeff @dihedral:X-c-pc-X fourier 1 2.0 2 180.0 # estimated dihedral_coeff @dihedral:X-c-pd-X fourier 1 2.0 2 180.0 # estimated dihedral_coeff @dihedral:X-c-pe-X fourier 1 0.0 2 180.0 # single bond dihedral_coeff @dihedral:X-c-pf-X fourier 1 0.0 2 180.0 # single bond dihedral_coeff @dihedral:X-c-p3-X fourier 1 1.55 2 180.0 dihedral_coeff @dihedral:X-c-p4-X fourier 1 1.35 2 180.0 dihedral_coeff @dihedral:X-c-px-X fourier 1 1.35 2 180.0 dihedral_coeff @dihedral:X-c-p5-X fourier 1 1.0 2 0.0 dihedral_coeff @dihedral:X-c-py-X fourier 1 1.0 2 0.0 dihedral_coeff @dihedral:X-c-sh-X fourier 1 2.25 2 180.0 dihedral_coeff @dihedral:X-c-ss-X fourier 1 3.1 2 180.0 dihedral_coeff @dihedral:X-c-s4-X fourier 1 0.2 2 180.0 dihedral_coeff @dihedral:X-c-sx-X fourier 1 0.2 2 180.0 dihedral_coeff @dihedral:X-c-s6-X fourier 1 0.5 2 0.0 dihedral_coeff @dihedral:X-c-sy-X fourier 1 0.5 2 0.0 dihedral_coeff @dihedral:X-c1-c1-X fourier 1 0.0 2 180.0 # for both triple and single bonds dihedral_coeff @dihedral:X-c1-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds dihedral_coeff @dihedral:X-c1-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds dihedral_coeff @dihedral:X-cg-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds dihedral_coeff @dihedral:X-ch-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds dihedral_coeff @dihedral:X-cg-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds dihedral_coeff @dihedral:X-c1-c2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-c3-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-ca-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-cc-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-cd-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-ce-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-cf-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-cu-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-cv-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-cx-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-cy-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-n-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-n2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-n3-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-n4-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-na-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-nb-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-nc-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-nd-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-ne-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-nf-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-nh-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-no-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-oh-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-os-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-p2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-pb-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-pc-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-pd-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-pe-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-pf-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-p3-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-p4-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-px-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-p5-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-py-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-s2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-sh-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-ss-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-s4-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-sx-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-s6-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-sy-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c2-c2-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-c2-ce-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-c2-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-ce-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-ce-ce-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 dihedral_coeff @dihedral:X-cf-cf-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 dihedral_coeff @dihedral:X-cc-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 dihedral_coeff @dihedral:X-cc-cc-X fourier 1 4.0 2 180.0 # statistic value of parm94 dihedral_coeff @dihedral:X-cd-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 dihedral_coeff @dihedral:X-c2-c3-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c2-ca-X fourier 1 0.7 2 180.0 # optimized by Junmei Wang, March 2013 dihedral_coeff @dihedral:X-c2-n-X fourier 1 0.65 2 180.0 dihedral_coeff @dihedral:X-c2-n2-X fourier 1 4.15 2 180.0 # double bond, parm99 dihedral_coeff @dihedral:X-c2-ne-X fourier 1 4.15 2 180.0 # double bond, parm99 dihedral_coeff @dihedral:X-c2-nf-X fourier 1 4.15 2 180.0 # double bond, parm99 dihedral_coeff @dihedral:X-ce-ne-X fourier 1 0.8 2 180.0 # single bond dihedral_coeff @dihedral:X-cf-nf-X fourier 1 0.8 2 180.0 # single bond dihedral_coeff @dihedral:X-c2-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-c2-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-cc-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-cd-nc-X fourier 1 4.75 2 180.0 # statistiv value from parm94 dihedral_coeff @dihedral:X-cc-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-cd-nd-X fourier 1 4.75 2 180.0 # statistiv value from parm94 dihedral_coeff @dihedral:X-c2-n3-X fourier 1 0.3 2 180.0 # intrpol. dihedral_coeff @dihedral:X-c2-n4-X fourier 1 0.0 3 180.0 # intrpol. dihedral_coeff @dihedral:X-c2-na-X fourier 1 0.625 2 180.0 dihedral_coeff @dihedral:X-cc-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-cd-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-c2-nh-X fourier 1 0.675 2 180.0 dihedral_coeff @dihedral:X-c2-no-X fourier 1 0.75 2 180.0 dihedral_coeff @dihedral:X-c2-oh-X fourier 1 1.05 2 180.0 # parm99 dihedral_coeff @dihedral:X-c2-os-X fourier 1 1.05 2 180.0 # parm99 dihedral_coeff @dihedral:X-c2-p2-X fourier 1 6.65 2 180.0 # double bond dihedral_coeff @dihedral:X-c2-pe-X fourier 1 6.65 2 180.0 # double bond dihedral_coeff @dihedral:X-c2-pf-X fourier 1 6.65 2 180.0 # double bond dihedral_coeff @dihedral:X-ce-pf-X fourier 1 6.65 2 180.0 # double bond dihedral_coeff @dihedral:X-ce-pe-X fourier 1 0.95 2 180.0 # single bond dihedral_coeff @dihedral:X-cf-pf-X fourier 1 0.95 2 180.0 # single bond dihedral_coeff @dihedral:X-c2-pc-X fourier 1 4.75 2 180.0 # estimated dihedral_coeff @dihedral:X-c2-pd-X fourier 1 4.75 2 180.0 # estimated dihedral_coeff @dihedral:X-cc-pc-X fourier 1 4.75 2 180.0 # estimated dihedral_coeff @dihedral:X-cc-pd-X fourier 1 4.75 2 180.0 # estimated dihedral_coeff @dihedral:X-cd-pc-X fourier 1 4.75 2 180.0 # estimated dihedral_coeff @dihedral:X-cd-pd-X fourier 1 4.75 2 180.0 # estimated dihedral_coeff @dihedral:X-c2-p3-X fourier 1 0.45 2 180.0 dihedral_coeff @dihedral:X-c2-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! dihedral_coeff @dihedral:X-ce-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! dihedral_coeff @dihedral:X-cf-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! dihedral_coeff @dihedral:X-c2-px-X fourier 1 0.325 2 0.0 dihedral_coeff @dihedral:X-ce-px-X fourier 1 0.325 2 0.0 dihedral_coeff @dihedral:X-cf-px-X fourier 1 0.325 2 0.0 dihedral_coeff @dihedral:X-c2-p5-X fourier 1 6.6499999999999995 2 180.0 # c2=p5 double bond !!! dihedral_coeff @dihedral:X-ce-p5-X fourier 1 6.6499999999999995 2 180.0 # c2=p5 double bond !!! dihedral_coeff @dihedral:X-cf-p5-X fourier 1 6.6499999999999995 2 180.0 # c2=p5 double bond !!! dihedral_coeff @dihedral:X-c2-py-X fourier 1 1.4333333333333333 2 180.0 dihedral_coeff @dihedral:X-ce-py-X fourier 1 1.4333333333333333 2 180.0 dihedral_coeff @dihedral:X-cf-py-X fourier 1 1.4333333333333333 2 180.0 dihedral_coeff @dihedral:X-c2-sh-X fourier 1 0.5 2 180.0 dihedral_coeff @dihedral:X-c2-ss-X fourier 1 1.1 2 180.0 dihedral_coeff @dihedral:X-c2-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! dihedral_coeff @dihedral:X-ce-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! dihedral_coeff @dihedral:X-cf-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! dihedral_coeff @dihedral:X-c2-sx-X fourier 1 0.6 2 0.0 dihedral_coeff @dihedral:X-ce-sx-X fourier 1 0.6 2 0.0 dihedral_coeff @dihedral:X-cf-sx-X fourier 1 0.6 2 0.0 dihedral_coeff @dihedral:X-c2-s6-X fourier 1 6.6499999999999995 2 180.0 # c2=s6 double bond !!! dihedral_coeff @dihedral:X-ce-s6-X fourier 1 6.6499999999999995 2 180.0 # c2=s6 double bond !!! dihedral_coeff @dihedral:X-cf-s6-X fourier 1 6.6499999999999995 2 180.0 # c2=s6 double bond !!! dihedral_coeff @dihedral:X-c2-sy-X fourier 1 1.2666666666666666 2 180.0 dihedral_coeff @dihedral:X-ce-sy-X fourier 1 1.2666666666666666 2 180.0 dihedral_coeff @dihedral:X-cf-sy-X fourier 1 1.2666666666666666 2 180.0 dihedral_coeff @dihedral:X-c3-c3-X fourier 1 0.15555555555555556 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-cx-cx-X fourier 1 0.15555555555555556 3 0.0 # same as X-c3-c3-X dihedral_coeff @dihedral:X-cy-cy-X fourier 1 0.15555555555555556 3 0.0 # same as X-c3-c3-X dihedral_coeff @dihedral:X-c3-ca-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-n-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-cx-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X dihedral_coeff @dihedral:X-cy-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X dihedral_coeff @dihedral:X-c3-n2-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-ne-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-nf-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-n3-X fourier 1 0.3 3 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:X-c3-n4-X fourier 1 0.15555555555555556 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-na-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-nh-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-no-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-oh-X fourier 1 0.16666666666666666 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-os-X fourier 1 0.3833333333333333 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-p2-X fourier 1 0.26666666666666666 2 180.0 dihedral_coeff @dihedral:X-c3-pe-X fourier 1 0.26666666666666666 2 180.0 dihedral_coeff @dihedral:X-c3-pf-X fourier 1 0.26666666666666666 2 180.0 dihedral_coeff @dihedral:X-c3-p3-X fourier 1 0.13333333333333333 3 0.0 dihedral_coeff @dihedral:X-c3-p4-X fourier 1 0.13333333333333333 3 0.0 dihedral_coeff @dihedral:X-c3-px-X fourier 1 0.13333333333333333 3 0.0 dihedral_coeff @dihedral:X-c3-p5-X fourier 1 0.022222222222222223 3 0.0 dihedral_coeff @dihedral:X-c3-py-X fourier 1 0.022222222222222223 3 0.0 dihedral_coeff @dihedral:X-c3-sh-X fourier 1 0.25 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-ss-X fourier 1 0.3333333333333333 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-s4-X fourier 1 0.19999999999999998 3 0.0 dihedral_coeff @dihedral:X-c3-sx-X fourier 1 0.19999999999999998 3 0.0 dihedral_coeff @dihedral:X-c3-s6-X fourier 1 0.14444444444444446 3 0.0 dihedral_coeff @dihedral:X-c3-sy-X fourier 1 0.14444444444444446 3 0.0 dihedral_coeff @dihedral:X-c3-cc-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X dihedral_coeff @dihedral:X-c3-cd-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X dihedral_coeff @dihedral:X-ca-ca-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-ca-cp-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-ca-cq-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-cp-cp-X fourier 1 1.0 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-cq-cq-X fourier 1 1.0 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-ca-n-X fourier 1 0.45 2 180.0 dihedral_coeff @dihedral:X-ca-n2-X fourier 1 0.0 3 180.0 dihedral_coeff @dihedral:X-ca-ne-X fourier 1 0.0 3 180.0 dihedral_coeff @dihedral:X-ca-nf-X fourier 1 0.0 3 180.0 dihedral_coeff @dihedral:X-ca-n4-X fourier 1 1.75 2 0.0 dihedral_coeff @dihedral:X-ca-na-X fourier 1 0.3 2 180.0 dihedral_coeff @dihedral:X-ca-nb-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X dihedral_coeff @dihedral:X-ca-nc-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X dihedral_coeff @dihedral:X-ca-nd-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X dihedral_coeff @dihedral:X-ca-nh-X fourier 1 1.05 2 180.0 dihedral_coeff @dihedral:X-cc-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X dihedral_coeff @dihedral:X-cd-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X dihedral_coeff @dihedral:X-ca-no-X fourier 1 0.6 2 180.0 dihedral_coeff @dihedral:X-ca-oh-X fourier 1 0.9 2 180.0 # Junmei et al, 99 dihedral_coeff @dihedral:X-ca-os-X fourier 1 0.9 2 180.0 # same as X-ca-oh-X dihedral_coeff @dihedral:X-ca-p2-X fourier 1 0.6 2 180.0 dihedral_coeff @dihedral:X-ca-pe-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X dihedral_coeff @dihedral:X-ca-pf-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X dihedral_coeff @dihedral:X-ca-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol dihedral_coeff @dihedral:X-ca-pd-X fourier 1 4.8 2 180.0 # estimated, intrpol dihedral_coeff @dihedral:X-ca-p3-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-ca-p4-X fourier 1 0.525 2 180.0 dihedral_coeff @dihedral:X-ca-px-X fourier 1 0.525 2 180.0 # estimated, same as X-ca-p4-X dihedral_coeff @dihedral:X-ca-p5-X fourier 1 1.4666666666666668 2 180.0 dihedral_coeff @dihedral:X-ca-py-X fourier 1 1.4666666666666668 2 180.0 # estimated, same as X-ca-p5-X dihedral_coeff @dihedral:X-ca-sh-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-ca-ss-X fourier 1 0.4 2 180.0 dihedral_coeff @dihedral:X-ca-s4-X fourier 1 0.3 2 0.0 dihedral_coeff @dihedral:X-ca-sx-X fourier 1 0.3 2 0.0 # estimated, same as X-ca-s4-X dihedral_coeff @dihedral:X-ca-s6-X fourier 1 1.3 2 180.0 dihedral_coeff @dihedral:X-ca-sy-X fourier 1 1.3 2 180.0 # estimated, same as X-ca-s6-X dihedral_coeff @dihedral:X-n-cc-X fourier 1 1.65 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-n-cd-X fourier 1 1.65 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-n-n-X fourier 1 1.15 2 0.0 dihedral_coeff @dihedral:X-n-n2-X fourier 1 0.4 2 0.0 dihedral_coeff @dihedral:X-n-ne-X fourier 1 0.4 2 0.0 dihedral_coeff @dihedral:X-n-nf-X fourier 1 0.4 2 0.0 dihedral_coeff @dihedral:X-n-n3-X fourier 1 1.075 2 0.0 dihedral_coeff @dihedral:X-n-n4-X fourier 1 0.95 2 0.0 dihedral_coeff @dihedral:X-n-na-X fourier 1 0.7 2 0.0 dihedral_coeff @dihedral:X-n-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n-nh-X fourier 1 1.1 2 0.0 dihedral_coeff @dihedral:X-n-no-X fourier 1 1.375 2 180.0 dihedral_coeff @dihedral:X-n-oh-X fourier 1 1.5 2 0.0 dihedral_coeff @dihedral:X-n-os-X fourier 1 1.1 2 0.0 dihedral_coeff @dihedral:X-n-p2-X fourier 1 1.0 2 180.0 dihedral_coeff @dihedral:X-n-pe-X fourier 1 1.0 2 180.0 dihedral_coeff @dihedral:X-n-pf-X fourier 1 1.0 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n-pd-X fourier 1 4.8 2 180.0 dihedral_coeff @dihedral:X-n-p3-X fourier 1 2.25 2 0.0 dihedral_coeff @dihedral:X-n-p4-X fourier 1 0.325 2 0.0 dihedral_coeff @dihedral:X-n-px-X fourier 1 0.325 2 0.0 dihedral_coeff @dihedral:X-n-p5-X fourier 1 2.1999999999999997 2 180.0 dihedral_coeff @dihedral:X-n-py-X fourier 1 2.1999999999999997 2 180.0 dihedral_coeff @dihedral:X-n-sh-X fourier 1 1.1 2 0.0 dihedral_coeff @dihedral:X-n-ss-X fourier 1 1.5 2 0.0 dihedral_coeff @dihedral:X-n-s4-X fourier 1 1.5 3 0.0 dihedral_coeff @dihedral:X-n-sx-X fourier 1 1.5 3 0.0 dihedral_coeff @dihedral:X-n-s6-X fourier 1 1.0999999999999999 2 180.0 dihedral_coeff @dihedral:X-n-sy-X fourier 1 1.0999999999999999 2 180.0 dihedral_coeff @dihedral:X-n1-c2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-c3-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-ca-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-cc-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-cd-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-ce-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-cf-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-cu-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-cv-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-cx-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-cy-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-n-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-n1-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-n2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-n3-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-n4-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-na-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-nb-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-nc-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-nd-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-ne-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-nf-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-nh-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-no-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-oh-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-os-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-p2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-pb-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-pc-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-pd-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-pe-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-pf-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-p3-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-p4-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-px-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-p5-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-py-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-s2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-sh-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-ss-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-s4-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-sx-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-s6-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-sy-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n2-n2-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond dihedral_coeff @dihedral:X-n2-ne-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond dihedral_coeff @dihedral:X-n2-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond dihedral_coeff @dihedral:X-ne-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond dihedral_coeff @dihedral:X-ne-ne-X fourier 1 1.2 2 180.0 # single bond, intrpol dihedral_coeff @dihedral:X-nf-nf-X fourier 1 1.2 2 180.0 # single bond, intrpol dihedral_coeff @dihedral:X-nc-nc-X fourier 1 4.0 2 180.0 # estimated, intrpol dihedral_coeff @dihedral:X-nd-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol dihedral_coeff @dihedral:X-nc-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol dihedral_coeff @dihedral:X-n2-nc-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X dihedral_coeff @dihedral:X-n2-nd-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X dihedral_coeff @dihedral:X-n2-n3-X fourier 1 6.1 2 180.0 dihedral_coeff @dihedral:X-ne-n3-X fourier 1 6.1 2 180.0 dihedral_coeff @dihedral:X-nf-n3-X fourier 1 6.1 2 180.0 dihedral_coeff @dihedral:X-n2-n4-X fourier 1 8.0 2 180.0 dihedral_coeff @dihedral:X-ne-n4-X fourier 1 8.0 2 180.0 dihedral_coeff @dihedral:X-nf-n4-X fourier 1 8.0 2 180.0 dihedral_coeff @dihedral:X-n2-na-X fourier 1 1.7 2 180.0 dihedral_coeff @dihedral:X-ne-na-X fourier 1 1.7 2 180.0 dihedral_coeff @dihedral:X-nf-na-X fourier 1 1.7 2 180.0 dihedral_coeff @dihedral:X-na-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-na-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n2-nh-X fourier 1 2.8 2 180.0 dihedral_coeff @dihedral:X-ne-nh-X fourier 1 2.8 2 180.0 dihedral_coeff @dihedral:X-nf-nh-X fourier 1 2.8 2 180.0 dihedral_coeff @dihedral:X-n2-no-X fourier 1 0.75 2 180.0 dihedral_coeff @dihedral:X-ne-no-X fourier 1 0.75 2 180.0 dihedral_coeff @dihedral:X-nf-no-X fourier 1 0.75 2 180.0 dihedral_coeff @dihedral:X-n2-oh-X fourier 1 3.2 2 180.0 dihedral_coeff @dihedral:X-ne-oh-X fourier 1 3.2 2 180.0 dihedral_coeff @dihedral:X-nf-oh-X fourier 1 3.2 2 180.0 dihedral_coeff @dihedral:X-n2-os-X fourier 1 3.0 2 180.0 dihedral_coeff @dihedral:X-ne-os-X fourier 1 3.0 2 180.0 dihedral_coeff @dihedral:X-nf-os-X fourier 1 3.0 2 180.0 dihedral_coeff @dihedral:X-nc-os-X fourier 1 4.8 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-nc-ss-X fourier 1 4.8 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n2-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n2-pe-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n2-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-ne-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n2-pc-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n2-pd-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-nc-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-nd-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-nc-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-nd-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-nd-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-nc-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-ne-pe-X fourier 1 0.6 1 0.0 # single bond dihedral_coeff @dihedral:X-nf-pf-X fourier 1 0.6 1 0.0 # single bond dihedral_coeff @dihedral:X-n2-p3-X fourier 1 2.1 2 180.0 dihedral_coeff @dihedral:X-n2-p4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-ne-p4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-nf-p4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-n2-p5-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-ne-p5-X fourier 1 1.0 3 180.0 dihedral_coeff @dihedral:X-nf-p5-X fourier 1 1.0 3 180.0 dihedral_coeff @dihedral:X-ne-px-X fourier 1 1.0 3 180.0 dihedral_coeff @dihedral:X-nf-px-X fourier 1 1.0 3 180.0 dihedral_coeff @dihedral:X-n2-sh-X fourier 1 2.1 2 180.0 dihedral_coeff @dihedral:X-ne-sh-X fourier 1 2.1 2 180.0 dihedral_coeff @dihedral:X-nf-sh-X fourier 1 2.1 2 180.0 dihedral_coeff @dihedral:X-n2-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 dihedral_coeff @dihedral:X-ne-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 dihedral_coeff @dihedral:X-nf-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 dihedral_coeff @dihedral:X-n2-s4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-ne-sx-X fourier 1 1.5 3 180.0 dihedral_coeff @dihedral:X-nf-sx-X fourier 1 1.5 3 180.0 dihedral_coeff @dihedral:X-n2-s6-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-ne-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 dihedral_coeff @dihedral:X-nf-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 dihedral_coeff @dihedral:X-n3-n3-X fourier 1 2.25 2 0.0 dihedral_coeff @dihedral:X-n3-n4-X fourier 1 0.25 3 0.0 dihedral_coeff @dihedral:X-n3-na-X fourier 1 1.6 2 0.0 dihedral_coeff @dihedral:X-n3-nh-X fourier 1 1.9 2 0.0 dihedral_coeff @dihedral:X-n3-no-X fourier 1 4.0 2 180.0 dihedral_coeff @dihedral:X-n3-oh-X fourier 1 2.2 2 0.0 dihedral_coeff @dihedral:X-n3-os-X fourier 1 1.8 2 0.0 dihedral_coeff @dihedral:X-n3-p2-X fourier 1 3.2 2 180.0 dihedral_coeff @dihedral:X-n3-pe-X fourier 1 3.2 2 180.0 dihedral_coeff @dihedral:X-n3-pf-X fourier 1 3.2 2 180.0 dihedral_coeff @dihedral:X-n3-p3-X fourier 1 2.35 2 0.0 dihedral_coeff @dihedral:X-n3-p4-X fourier 1 2.1 2 180.0 dihedral_coeff @dihedral:X-n3-px-X fourier 1 2.1 2 180.0 dihedral_coeff @dihedral:X-n3-p5-X fourier 1 3.0 2 180.0 dihedral_coeff @dihedral:X-n3-py-X fourier 1 3.0 2 180.0 dihedral_coeff @dihedral:X-n3-sh-X fourier 1 3.1 2 0.0 dihedral_coeff @dihedral:X-n3-ss-X fourier 1 2.6 2 0.0 dihedral_coeff @dihedral:X-n3-s4-X fourier 1 3.75 2 0.0 dihedral_coeff @dihedral:X-n3-sx-X fourier 1 3.75 2 0.0 dihedral_coeff @dihedral:X-n3-s6-X fourier 1 3.1333333333333333 2 0.0 dihedral_coeff @dihedral:X-n3-sy-X fourier 1 3.1333333333333333 2 0.0 dihedral_coeff @dihedral:X-n4-n4-X fourier 1 0.18888888888888888 3 0.0 dihedral_coeff @dihedral:X-n4-na-X fourier 1 0.2333333333333333 3 0.0 dihedral_coeff @dihedral:X-n4-nh-X fourier 1 0.18333333333333335 3 0.0 dihedral_coeff @dihedral:X-n4-no-X fourier 1 0.08333333333333333 3 180.0 dihedral_coeff @dihedral:X-n4-oh-X fourier 1 0.3333333333333333 3 0.0 dihedral_coeff @dihedral:X-n4-os-X fourier 1 0.5666666666666667 3 0.0 dihedral_coeff @dihedral:X-n4-p2-X fourier 1 0.16666666666666666 3 180.0 dihedral_coeff @dihedral:X-n4-pe-X fourier 1 0.16666666666666666 3 180.0 dihedral_coeff @dihedral:X-n4-pf-X fourier 1 0.16666666666666666 3 180.0 dihedral_coeff @dihedral:X-n4-p3-X fourier 1 0.15 3 0.0 dihedral_coeff @dihedral:X-n4-p4-X fourier 1 0.05 3 0.0 dihedral_coeff @dihedral:X-n4-px-X fourier 1 0.05 3 0.0 dihedral_coeff @dihedral:X-n4-p5-X fourier 1 0.08888888888888889 3 0.0 dihedral_coeff @dihedral:X-n4-py-X fourier 1 0.08888888888888889 3 0.0 dihedral_coeff @dihedral:X-n4-sh-X fourier 1 0.6666666666666666 3 0.0 dihedral_coeff @dihedral:X-n4-ss-X fourier 1 0.3333333333333333 3 0.0 dihedral_coeff @dihedral:X-n4-s4-X fourier 1 0.2833333333333333 3 0.0 dihedral_coeff @dihedral:X-n4-sx-X fourier 1 0.2833333333333333 3 0.0 dihedral_coeff @dihedral:X-n4-s6-X fourier 1 0.13333333333333333 3 0.0 dihedral_coeff @dihedral:X-n4-sy-X fourier 1 0.13333333333333333 3 0.0 dihedral_coeff @dihedral:X-na-na-X fourier 1 0.9 2 0.0 dihedral_coeff @dihedral:X-na-nh-X fourier 1 1.2 2 0.0 dihedral_coeff @dihedral:X-na-no-X fourier 1 6.0 2 180.0 dihedral_coeff @dihedral:X-na-oh-X fourier 1 1.0 2 0.0 dihedral_coeff @dihedral:X-na-os-X fourier 1 0.65 2 0.0 dihedral_coeff @dihedral:X-na-p2-X fourier 1 1.0 2 180.0 dihedral_coeff @dihedral:X-na-pe-X fourier 1 1.0 2 180.0 dihedral_coeff @dihedral:X-na-pf-X fourier 1 1.0 2 180.0 dihedral_coeff @dihedral:X-na-p3-X fourier 1 1.45 2 0.0 dihedral_coeff @dihedral:X-na-p4-X fourier 1 1.1 3 0.0 dihedral_coeff @dihedral:X-na-px-X fourier 1 1.1 3 0.0 dihedral_coeff @dihedral:X-na-p5-X fourier 1 0.8333333333333334 2 180.0 dihedral_coeff @dihedral:X-na-py-X fourier 1 0.8333333333333334 2 180.0 dihedral_coeff @dihedral:X-na-sh-X fourier 1 1.8 2 0.0 dihedral_coeff @dihedral:X-na-ss-X fourier 1 7.8 2 0.0 dihedral_coeff @dihedral:X-na-s4-X fourier 1 1.05 2 0.0 dihedral_coeff @dihedral:X-na-sx-X fourier 1 1.05 2 0.0 dihedral_coeff @dihedral:X-na-s6-X fourier 1 3.6666666666666665 2 180.0 dihedral_coeff @dihedral:X-na-sy-X fourier 1 3.6666666666666665 2 180.0 dihedral_coeff @dihedral:X-nh-nh-X fourier 1 1.8 3 180.0 dihedral_coeff @dihedral:X-nh-no-X fourier 1 2.55 2 180.0 dihedral_coeff @dihedral:X-nh-oh-X fourier 1 1.5 2 0.0 dihedral_coeff @dihedral:X-nh-os-X fourier 1 1.5 1 0.0 dihedral_coeff @dihedral:X-nh-p2-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-nh-pe-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-nh-pf-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-nh-p3-X fourier 1 2.35 2 0.0 dihedral_coeff @dihedral:X-nh-p4-X fourier 1 1.175 3 0.0 dihedral_coeff @dihedral:X-nh-px-X fourier 1 1.175 3 0.0 dihedral_coeff @dihedral:X-nh-p5-X fourier 1 0.7999999999999999 2 0.0 dihedral_coeff @dihedral:X-nh-py-X fourier 1 0.7999999999999999 2 0.0 dihedral_coeff @dihedral:X-nh-sh-X fourier 1 1.6 2 0.0 dihedral_coeff @dihedral:X-nh-ss-X fourier 1 2.1 2 0.0 dihedral_coeff @dihedral:X-nh-s4-X fourier 2 0.75 2 0.0 0.1 3 180.0 dihedral_coeff @dihedral:X-nh-sx-X fourier 2 0.75 2 0.0 0.1 3 180.0 dihedral_coeff @dihedral:X-nh-s6-X fourier 1 0.09999999999999999 2 180.0 dihedral_coeff @dihedral:X-nh-sy-X fourier 1 0.09999999999999999 2 180.0 dihedral_coeff @dihedral:X-no-no-X fourier 2 0.4 4 180.0 1.8 2 180.0 dihedral_coeff @dihedral:X-no-oh-X fourier 1 3.9 2 180.0 dihedral_coeff @dihedral:X-no-os-X fourier 1 3.0 2 180.0 dihedral_coeff @dihedral:X-no-p2-X fourier 1 0.3 2 180.0 dihedral_coeff @dihedral:X-no-pe-X fourier 1 0.3 2 180.0 dihedral_coeff @dihedral:X-no-pf-X fourier 1 0.3 2 180.0 dihedral_coeff @dihedral:X-no-p3-X fourier 1 1.9 2 180.0 dihedral_coeff @dihedral:X-no-p4-X fourier 1 0.575 2 180.0 dihedral_coeff @dihedral:X-no-px-X fourier 1 0.575 2 180.0 dihedral_coeff @dihedral:X-no-p5-X fourier 2 2.4 2 0.0 0.39999999999999997 3 0.0 dihedral_coeff @dihedral:X-no-py-X fourier 2 2.4 2 0.0 0.39999999999999997 3 0.0 dihedral_coeff @dihedral:X-no-sh-X fourier 1 2.3 2 180.0 dihedral_coeff @dihedral:X-no-ss-X fourier 1 2.7 2 180.0 dihedral_coeff @dihedral:X-no-s4-X fourier 1 2.6 2 180.0 dihedral_coeff @dihedral:X-no-sx-X fourier 1 2.6 2 180.0 dihedral_coeff @dihedral:X-no-s6-X fourier 1 0.3333333333333333 2 0.0 dihedral_coeff @dihedral:X-no-sy-X fourier 1 0.3333333333333333 2 0.0 dihedral_coeff @dihedral:X-oh-oh-X fourier 1 1.6 2 0.0 dihedral_coeff @dihedral:X-oh-os-X fourier 1 1.6 2 0.0 dihedral_coeff @dihedral:X-oh-p2-X fourier 1 1.5 2 180.0 dihedral_coeff @dihedral:X-oh-pe-X fourier 1 1.5 2 180.0 dihedral_coeff @dihedral:X-oh-pf-X fourier 1 1.5 2 180.0 dihedral_coeff @dihedral:X-oh-p3-X fourier 1 0.4 3 180.0 dihedral_coeff @dihedral:X-oh-p4-X fourier 1 0.7 1 0.0 dihedral_coeff @dihedral:X-oh-px-X fourier 1 0.7 1 0.0 dihedral_coeff @dihedral:X-oh-p5-X fourier 1 0.5333333333333333 3 0.0 dihedral_coeff @dihedral:X-oh-py-X fourier 1 0.5333333333333333 3 0.0 dihedral_coeff @dihedral:X-oh-sh-X fourier 1 2.4 2 0.0 dihedral_coeff @dihedral:X-oh-ss-X fourier 1 2.4 2 0.0 dihedral_coeff @dihedral:X-oh-s4-X fourier 1 5.0 1 0.0 dihedral_coeff @dihedral:X-oh-sx-X fourier 1 5.0 1 0.0 dihedral_coeff @dihedral:X-oh-s6-X fourier 1 9.5 1 180.0 dihedral_coeff @dihedral:X-oh-sy-X fourier 1 9.5 1 180.0 dihedral_coeff @dihedral:X-os-os-X fourier 1 1.0 1 0.0 dihedral_coeff @dihedral:X-os-ss-X fourier 1 2.2 2 0.0 dihedral_coeff @dihedral:X-os-sh-X fourier 1 1.8 2 0.0 dihedral_coeff @dihedral:X-os-s4-X fourier 1 1.65 3 0.0 dihedral_coeff @dihedral:X-os-sx-X fourier 1 1.65 3 0.0 dihedral_coeff @dihedral:X-os-s6-X fourier 1 1.2 2 180.0 dihedral_coeff @dihedral:X-os-sy-X fourier 1 1.2 2 180.0 dihedral_coeff @dihedral:X-os-p2-X fourier 2 3.0 2 180.0 2.0 1 180.0 dihedral_coeff @dihedral:X-os-pe-X fourier 2 3.0 2 180.0 2.0 1 180.0 dihedral_coeff @dihedral:X-os-pf-X fourier 2 3.0 2 180.0 2.0 1 180.0 dihedral_coeff @dihedral:X-os-p3-X fourier 1 2.2 2 0.0 dihedral_coeff @dihedral:X-os-p4-X fourier 1 1.05 2 180.0 dihedral_coeff @dihedral:X-os-px-X fourier 1 1.05 2 180.0 dihedral_coeff @dihedral:X-os-p5-X fourier 1 0.7999999999999999 2 0.0 dihedral_coeff @dihedral:X-os-py-X fourier 1 0.7999999999999999 2 0.0 dihedral_coeff @dihedral:X-p2-p2-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-p2-pe-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-p2-pf-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-p2-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-p2-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-pe-pe-X fourier 1 1.2 2 180.0 # single bond dihedral_coeff @dihedral:X-pf-pf-X fourier 1 1.2 2 180.0 # single bond dihedral_coeff @dihedral:X-pc-pc-X fourier 1 7.2 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-pd-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-pc-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-p2-p3-X fourier 1 1.2 1 0.0 dihedral_coeff @dihedral:X-pe-p3-X fourier 1 1.2 1 0.0 dihedral_coeff @dihedral:X-pf-p3-X fourier 1 1.2 1 0.0 dihedral_coeff @dihedral:X-p2-p4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-pe-px-X fourier 1 2.45 2 0.0 dihedral_coeff @dihedral:X-pf-px-X fourier 1 2.45 2 0.0 dihedral_coeff @dihedral:X-p2-p5-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-pe-py-X fourier 1 1.9000000000000001 1 0.0 dihedral_coeff @dihedral:X-pf-py-X fourier 1 1.9000000000000001 1 0.0 dihedral_coeff @dihedral:X-p2-sh-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-pe-sh-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-pf-sh-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-p2-ss-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-pe-ss-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-pf-ss-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-p2-s4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-pe-sx-X fourier 1 1.5 2 0.0 dihedral_coeff @dihedral:X-pf-sx-X fourier 1 1.5 2 0.0 dihedral_coeff @dihedral:X-p2-s6-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-pe-sy-X fourier 1 0.39999999999999997 3 180.0 dihedral_coeff @dihedral:X-pf-sy-X fourier 1 0.39999999999999997 3 180.0 dihedral_coeff @dihedral:X-p3-p3-X fourier 1 0.5 3 0.0 dihedral_coeff @dihedral:X-p3-p4-X fourier 1 0.9 1 0.0 dihedral_coeff @dihedral:X-p3-px-X fourier 1 0.9 1 0.0 dihedral_coeff @dihedral:X-p3-p5-X fourier 1 1.8333333333333333 2 180.0 dihedral_coeff @dihedral:X-p3-py-X fourier 1 1.8333333333333333 2 180.0 dihedral_coeff @dihedral:X-p3-sh-X fourier 1 4.6 2 0.0 dihedral_coeff @dihedral:X-p3-ss-X fourier 1 1.15 3 0.0 dihedral_coeff @dihedral:X-p3-s4-X fourier 1 3.85 2 0.0 dihedral_coeff @dihedral:X-p3-sx-X fourier 1 3.85 2 0.0 dihedral_coeff @dihedral:X-p3-s6-X fourier 1 0.26666666666666666 3 0.0 dihedral_coeff @dihedral:X-p3-sy-X fourier 1 0.26666666666666666 3 0.0 dihedral_coeff @dihedral:X-p4-p4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-px-px-X fourier 1 1.45 2 180.0 dihedral_coeff @dihedral:X-p4-p5-X fourier 1 6.6499999999999995 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-px-py-X fourier 1 0.31666666666666665 2 180.0 dihedral_coeff @dihedral:X-p4-s4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-px-sx-X fourier 1 0.85 1 0.0 dihedral_coeff @dihedral:X-p4-s6-X fourier 1 6.6499999999999995 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-px-sy-X fourier 1 0.11666666666666665 3 0.0 dihedral_coeff @dihedral:X-p4-sh-X fourier 1 0.25 1 180.0 dihedral_coeff @dihedral:X-px-sh-X fourier 1 0.25 1 180.0 dihedral_coeff @dihedral:X-p4-ss-X fourier 1 0.6 2 180.0 dihedral_coeff @dihedral:X-px-ss-X fourier 1 0.6 2 180.0 dihedral_coeff @dihedral:X-p5-p5-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-py-py-X fourier 1 0.6000000000000001 2 0.0 dihedral_coeff @dihedral:X-p5-sh-X fourier 1 0.3 3 0.0 dihedral_coeff @dihedral:X-py-sh-X fourier 1 0.3 3 0.0 dihedral_coeff @dihedral:X-p5-ss-X fourier 1 3.8000000000000003 2 180.0 dihedral_coeff @dihedral:X-py-ss-X fourier 1 3.8000000000000003 2 180.0 dihedral_coeff @dihedral:X-p5-s4-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-py-sx-X fourier 1 0.26666666666666666 3 0.0 dihedral_coeff @dihedral:X-p5-s6-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-py-sy-X fourier 1 0.2777777777777778 3 0.0 dihedral_coeff @dihedral:X-sh-sh-X fourier 1 5.6 3 0.0 dihedral_coeff @dihedral:X-sh-ss-X fourier 1 5.3 3 0.0 dihedral_coeff @dihedral:X-sh-s4-X fourier 1 0.7 3 0.0 dihedral_coeff @dihedral:X-sh-sx-X fourier 1 0.7 3 0.0 dihedral_coeff @dihedral:X-sh-s6-X fourier 1 4.666666666666667 2 180.0 dihedral_coeff @dihedral:X-sh-sy-X fourier 1 4.666666666666667 2 180.0 dihedral_coeff @dihedral:X-ss-ss-X fourier 1 0.0 3 0.0 dihedral_coeff @dihedral:X-ss-s4-X fourier 1 0.3 3 0.0 dihedral_coeff @dihedral:X-ss-sx-X fourier 1 0.3 3 0.0 dihedral_coeff @dihedral:X-ss-s6-X fourier 1 3.0666666666666664 2 180.0 dihedral_coeff @dihedral:X-ss-sy-X fourier 1 3.0666666666666664 2 180.0 dihedral_coeff @dihedral:X-s4-s4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-sx-sx-X fourier 1 0.625 3 0.0 dihedral_coeff @dihedral:X-s4-s6-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-sx-sy-X fourier 1 4.333333333333333 2 180.0 dihedral_coeff @dihedral:X-s6-s6-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-sy-sy-X fourier 1 0.15555555555555556 2 180.0 dihedral_coeff @dihedral:X-cf-pe-X fourier 1 6.65 2 180.0 # NEW dihedral_coeff @dihedral:X-nd-os-X fourier 1 4.8 2 180.0 # NEW dihedral_coeff @dihedral:X-nd-ss-X fourier 1 4.8 2 180.0 # NEW dihedral_coeff @dihedral:X-nf-pe-X fourier 1 5.4 2 180.0 # NEW dihedral_coeff @dihedral:c3-c-sh-hs fourier 2 2.25 2 180.0 1.3 1 180.0 dihedral_coeff @dihedral:c2-c2-ss-c3 fourier 2 1.1 2 180.0 0.7 3 180.0 dihedral_coeff @dihedral:c2-c2-n-c fourier 2 0.65 2 180.0 1.2 1 180.0 dihedral_coeff @dihedral:c-n-p2-c2 fourier 2 1.0 2 180.0 1.9 1 180.0 dihedral_coeff @dihedral:n-c3-c-n fourier 2 1.7 1 180.0 2.0 2 180.0 dihedral_coeff @dihedral:c-n-c3-c fourier 2 0.85 2 180.0 0.8 1 0.0 dihedral_coeff @dihedral:c3-c3-n-c fourier 4 0.5 4 180.0 0.15 3 180.0 0.0 2 0.0 0.53 1 0.0 # phi,psi,parm94 dihedral_coeff @dihedral:c3-c3-c-n fourier 2 0.1 4 0.0 0.07 2 0.0 # phi,psi,parm94 dihedral_coeff @dihedral:c2-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 dihedral_coeff @dihedral:c2-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 dihedral_coeff @dihedral:ce-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 dihedral_coeff @dihedral:ce-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 dihedral_coeff @dihedral:cf-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 dihedral_coeff @dihedral:cf-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 dihedral_coeff @dihedral:hn-n-c-o fourier 2 2.5 2 180.0 2.0 1 0.0 # J.C.cistrans-NMA DE dihedral_coeff @dihedral:c3-ss-ss-c3 fourier 2 3.5 2 0.0 0.6 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:c3-n3-nh-ca fourier 2 1.9 2 0.0 1.9 3 0.0 dihedral_coeff @dihedral:c3-n3-p5-o fourier 2 3.0 2 180.0 2.3 3 0.0 dihedral_coeff @dihedral:ca-nh-oh-ho fourier 2 1.2 1 0.0 1.5 2 0.0 dihedral_coeff @dihedral:oh-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0 # gg> ene.631g*/mp2 dihedral_coeff @dihedral:os-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0 # gg> ene.631g*/mp2 dihedral_coeff @dihedral:h1-c3-c-o fourier 3 0.8 1 0.0 0.0 2 0.0 0.08 3 180.0 # Junmei et al, 1999 dihedral_coeff @dihedral:hc-c3-c-o fourier 3 0.8 1 0.0 0.0 2 0.0 0.08 3 180.0 # Junmei et al, 1999 dihedral_coeff @dihedral:hc-c3-c3-hc fourier 1 0.15 3 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:hc-c3-c3-c3 fourier 1 0.16 3 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:hc-c3-c2-c2 fourier 3 0.38 3 180.0 0.0 2 0.0 1.15 1 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:ho-oh-c3-c3 fourier 2 0.16 3 0.0 0.25 1 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:ho-oh-c-o fourier 2 2.3 2 180.0 1.9 1 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:c2-c2-c-o fourier 2 2.175 2 180.0 0.3 3 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:c3-c2-c2-c3 fourier 2 6.65 2 180.0 1.9 1 180.0 # Junmei et al, 1999 dihedral_coeff @dihedral:c3-c3-c3-c3 fourier 3 0.18 3 0.0 0.25 2 180.0 0.2 1 180.0 # Junmei et al, 1999 dihedral_coeff @dihedral:c3-c3-n3-c3 fourier 2 0.3 3 0.0 0.48 2 180.0 # Junmei et al, 1999 dihedral_coeff @dihedral:c3-c3-os-c3 fourier 2 0.383 3 0.0 0.1 2 180.0 dihedral_coeff @dihedral:c3-c3-os-c fourier 2 0.383 3 0.0 0.8 1 180.0 # Junmei et al, 1999 dihedral_coeff @dihedral:c3-os-c3-os fourier 3 0.1 3 0.0 0.85 2 180.0 1.35 1 180.0 # Junmei et al, 1999 dihedral_coeff @dihedral:c3-os-c3-na fourier 2 0.383 3 0.0 0.65 2 0.0 # Piotr et al. dihedral_coeff @dihedral:o-c-os-c3 fourier 2 2.7 2 180.0 1.4 1 180.0 # Junmei et al, 1999 dihedral_coeff @dihedral:os-c3-na-c2 fourier 2 0.0 2 0.0 2.5 1 0.0 # parm98, TC,PC,PAK dihedral_coeff @dihedral:os-c3-c3-os fourier 2 0.144 3 0.0 1.175 2 0.0 # Piotr et al. dihedral_coeff @dihedral:os-c3-c3-oh fourier 2 0.144 3 0.0 1.175 2 0.0 # parm98, TC,PC,PAK dihedral_coeff @dihedral:oh-c3-c3-oh fourier 2 0.144 3 0.0 1.175 2 0.0 # parm98, TC,PC,PAK dihedral_coeff @dihedral:f-c3-c3-f fourier 2 0.0 3 0.0 1.2 1 180.0 # Junmei et al, 1999 dihedral_coeff @dihedral:cl-c3-c3-cl fourier 2 0.0 3 0.0 0.45 1 180.0 # Junmei et al, 1999 dihedral_coeff @dihedral:br-c3-c3-br fourier 2 0.0 3 0.0 0.0 1 180.0 # Junmei et al, 1999 dihedral_coeff @dihedral:h1-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:h1-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:h1-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:h1-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:h1-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:hc-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:hc-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:hc-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:hc-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:hc-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:c3-c-n-c3 fourier 2 0.0 2 0.0 1.5 1 180.0 # Junmei, 2015 dihedral_coeff @dihedral:c3-ss-sh-hs fourier 2 1.7666666666666666 3 0.0 2.7 2 0.0 # Junmei, 2015 dihedral_coeff @dihedral:c3-n4-c3-ca fourier 2 0.15555555555555556 3 0.0 0.7 2 0.0 # Junmei, 2015 dihedral_coeff @dihedral:oh-c3-c3-n4 fourier 2 0.144 3 0.0 1.3 2 0.0 # Junmei, 2015 dihedral_coeff @dihedral:c3-c3-n4-c3 fourier 1 0.15555555555555556 3 0.0 # Junmei, 2015 dihedral_coeff @dihedral:c3-c-os-c3 fourier 3 2.7 2 180.0 0.0 1 0.0 1.15 3 0.0 # Junmei, 2015 dihedral_coeff @dihedral:c3-c-os-p5 fourier 2 2.7 2 180.0 2.0 1 180.0 # Junmei, 2015 dihedral_coeff @dihedral:c-os-p5-o fourier 3 0.8 2 0.0 1.1 1 0.0 0.5 3 180.0 # Junmei, 2015 dihedral_coeff @dihedral:c3-c3-os-p5 fourier 2 0.3833333333333333 3 0.0 3.95 1 180.0 # Junmei, 2015 dihedral_coeff @dihedral:c3-os-p5-o fourier 2 0.8 2 0.0 0.55 3 0.0 # Junmei, 2015 dihedral_coeff @dihedral:ca-ca-os-p5 fourier 1 1.75 2 180.0 # Junmei, 2015 dihedral_coeff @dihedral:ca-os-p5-o fourier 2 0.8 2 180.0 0.1 3 0.0 # Junmei, 2015 } # (end of dihedral_coeffs) write_once("Data Dihedrals By Type") { @dihedral:X-c-c-X @atom:* @atom:c @atom:c @atom:* @dihedral:X-c-c1-X @atom:* @atom:c @atom:c1 @atom:* @dihedral:X-c-cg-X @atom:* @atom:c @atom:cg @atom:* @dihedral:X-c-ch-X @atom:* @atom:c @atom:ch @atom:* @dihedral:X-c-c2-X @atom:* @atom:c @atom:c2 @atom:* @dihedral:X-c-cu-X @atom:* @atom:c @atom:cu @atom:* @dihedral:X-c-cv-X @atom:* @atom:c @atom:cv @atom:* @dihedral:X-c-ce-X @atom:* @atom:c @atom:ce @atom:* @dihedral:X-c-cf-X @atom:* @atom:c @atom:cf @atom:* @dihedral:X-c-c3-X @atom:* @atom:c @atom:c3 @atom:* @dihedral:X-c-cx-X @atom:* @atom:c @atom:cx @atom:* @dihedral:X-c-cy-X @atom:* @atom:c @atom:cy @atom:* @dihedral:X-c-ca-X @atom:* @atom:c @atom:ca @atom:* @dihedral:X-c-cc-X @atom:* @atom:c @atom:cc @atom:* @dihedral:X-c-cd-X @atom:* @atom:c @atom:cd @atom:* @dihedral:X-c-n-X @atom:* @atom:c @atom:n @atom:* @dihedral:X-c-n2-X @atom:* @atom:c @atom:n2 @atom:* @dihedral:X-c-nc-X @atom:* @atom:c @atom:nc @atom:* @dihedral:X-c-nd-X @atom:* @atom:c @atom:nd @atom:* @dihedral:X-c-ne-X @atom:* @atom:c @atom:ne @atom:* @dihedral:X-c-nf-X @atom:* @atom:c @atom:nf @atom:* @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:* @dihedral:X-c-no-X @atom:* @atom:c @atom:no @atom:* @dihedral:X-c-oh-X @atom:* @atom:c @atom:oh @atom:* @dihedral:X-c-os-X @atom:* @atom:c @atom:os @atom:* @dihedral:X-c-p2-X @atom:* @atom:c @atom:p2 @atom:* @dihedral:X-c-pc-X @atom:* @atom:c @atom:pc @atom:* @dihedral:X-c-pd-X @atom:* @atom:c @atom:pd @atom:* @dihedral:X-c-pe-X @atom:* @atom:c @atom:pe @atom:* @dihedral:X-c-pf-X @atom:* @atom:c @atom:pf @atom:* @dihedral:X-c-p3-X @atom:* @atom:c @atom:p3 @atom:* @dihedral:X-c-p4-X @atom:* @atom:c @atom:p4 @atom:* @dihedral:X-c-px-X @atom:* @atom:c @atom:px @atom:* @dihedral:X-c-p5-X @atom:* @atom:c @atom:p5 @atom:* @dihedral:X-c-py-X @atom:* @atom:c @atom:py @atom:* @dihedral:X-c-sh-X @atom:* @atom:c @atom:sh @atom:* @dihedral:X-c-ss-X @atom:* @atom:c @atom:ss @atom:* @dihedral:X-c-s4-X @atom:* @atom:c @atom:s4 @atom:* @dihedral:X-c-sx-X @atom:* @atom:c @atom:sx @atom:* @dihedral:X-c-s6-X @atom:* @atom:c @atom:s6 @atom:* @dihedral:X-c-sy-X @atom:* @atom:c @atom:sy @atom:* @dihedral:X-c1-c1-X @atom:* @atom:c1 @atom:c1 @atom:* @dihedral:X-c1-cg-X @atom:* @atom:c1 @atom:cg @atom:* @dihedral:X-c1-ch-X @atom:* @atom:c1 @atom:ch @atom:* @dihedral:X-cg-cg-X @atom:* @atom:cg @atom:cg @atom:* @dihedral:X-ch-ch-X @atom:* @atom:ch @atom:ch @atom:* @dihedral:X-cg-ch-X @atom:* @atom:cg @atom:ch @atom:* @dihedral:X-c1-c2-X @atom:* @atom:c1 @atom:c2 @atom:* @dihedral:X-c1-c3-X @atom:* @atom:c1 @atom:c3 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@atom:p2 @atom:s6 @atom:* @dihedral:X-pe-sy-X @atom:* @atom:pe @atom:sy @atom:* @dihedral:X-pf-sy-X @atom:* @atom:pf @atom:sy @atom:* @dihedral:X-p3-p3-X @atom:* @atom:p3 @atom:p3 @atom:* @dihedral:X-p3-p4-X @atom:* @atom:p3 @atom:p4 @atom:* @dihedral:X-p3-px-X @atom:* @atom:p3 @atom:px @atom:* @dihedral:X-p3-p5-X @atom:* @atom:p3 @atom:p5 @atom:* @dihedral:X-p3-py-X @atom:* @atom:p3 @atom:py @atom:* @dihedral:X-p3-sh-X @atom:* @atom:p3 @atom:sh @atom:* @dihedral:X-p3-ss-X @atom:* @atom:p3 @atom:ss @atom:* @dihedral:X-p3-s4-X @atom:* @atom:p3 @atom:s4 @atom:* @dihedral:X-p3-sx-X @atom:* @atom:p3 @atom:sx @atom:* @dihedral:X-p3-s6-X @atom:* @atom:p3 @atom:s6 @atom:* @dihedral:X-p3-sy-X @atom:* @atom:p3 @atom:sy @atom:* @dihedral:X-p4-p4-X @atom:* @atom:p4 @atom:p4 @atom:* @dihedral:X-px-px-X @atom:* @atom:px @atom:px @atom:* @dihedral:X-p4-p5-X @atom:* @atom:p4 @atom:p5 @atom:* @dihedral:X-px-py-X @atom:* @atom:px @atom:py @atom:* @dihedral:X-p4-s4-X @atom:* @atom:p4 @atom:s4 @atom:* @dihedral:X-px-sx-X @atom:* @atom:px @atom:sx @atom:* @dihedral:X-p4-s6-X @atom:* @atom:p4 @atom:s6 @atom:* @dihedral:X-px-sy-X @atom:* @atom:px @atom:sy @atom:* @dihedral:X-p4-sh-X @atom:* @atom:p4 @atom:sh @atom:* @dihedral:X-px-sh-X @atom:* @atom:px @atom:sh @atom:* @dihedral:X-p4-ss-X @atom:* @atom:p4 @atom:ss @atom:* @dihedral:X-px-ss-X @atom:* @atom:px @atom:ss @atom:* @dihedral:X-p5-p5-X @atom:* @atom:p5 @atom:p5 @atom:* @dihedral:X-py-py-X @atom:* @atom:py @atom:py @atom:* @dihedral:X-p5-sh-X @atom:* @atom:p5 @atom:sh @atom:* @dihedral:X-py-sh-X @atom:* @atom:py @atom:sh @atom:* @dihedral:X-p5-ss-X @atom:* @atom:p5 @atom:ss @atom:* @dihedral:X-py-ss-X @atom:* @atom:py @atom:ss @atom:* @dihedral:X-p5-s4-X @atom:* @atom:p5 @atom:s4 @atom:* @dihedral:X-py-sx-X @atom:* @atom:py @atom:sx @atom:* @dihedral:X-p5-s6-X @atom:* @atom:p5 @atom:s6 @atom:* @dihedral:X-py-sy-X @atom:* @atom:py @atom:sy @atom:* @dihedral:X-sh-sh-X @atom:* @atom:sh @atom:sh @atom:* @dihedral:X-sh-ss-X @atom:* @atom:sh @atom:ss @atom:* @dihedral:X-sh-s4-X @atom:* @atom:sh @atom:s4 @atom:* @dihedral:X-sh-sx-X @atom:* @atom:sh @atom:sx @atom:* @dihedral:X-sh-s6-X @atom:* @atom:sh @atom:s6 @atom:* @dihedral:X-sh-sy-X @atom:* @atom:sh @atom:sy @atom:* @dihedral:X-ss-ss-X @atom:* @atom:ss @atom:ss @atom:* @dihedral:X-ss-s4-X @atom:* @atom:ss @atom:s4 @atom:* @dihedral:X-ss-sx-X @atom:* @atom:ss @atom:sx @atom:* @dihedral:X-ss-s6-X @atom:* @atom:ss @atom:s6 @atom:* @dihedral:X-ss-sy-X @atom:* @atom:ss @atom:sy @atom:* @dihedral:X-s4-s4-X @atom:* @atom:s4 @atom:s4 @atom:* @dihedral:X-sx-sx-X @atom:* @atom:sx @atom:sx @atom:* @dihedral:X-s4-s6-X @atom:* @atom:s4 @atom:s6 @atom:* @dihedral:X-sx-sy-X @atom:* @atom:sx @atom:sy @atom:* @dihedral:X-s6-s6-X @atom:* @atom:s6 @atom:s6 @atom:* @dihedral:X-sy-sy-X @atom:* @atom:sy @atom:sy @atom:* @dihedral:X-cf-pe-X @atom:* @atom:cf @atom:pe @atom:* @dihedral:X-nd-os-X @atom:* @atom:nd @atom:os @atom:* @dihedral:X-nd-ss-X @atom:* @atom:nd @atom:ss @atom:* @dihedral:X-nf-pe-X @atom:* @atom:nf @atom:pe @atom:* @dihedral:c3-c-sh-hs @atom:c3 @atom:c @atom:sh @atom:hs @dihedral:c2-c2-ss-c3 @atom:c2 @atom:c2 @atom:ss @atom:c3 @dihedral:c2-c2-n-c @atom:c2 @atom:c2 @atom:n @atom:c @dihedral:c-n-p2-c2 @atom:c @atom:n @atom:p2 @atom:c2 @dihedral:n-c3-c-n @atom:n @atom:c3 @atom:c @atom:n @dihedral:c-n-c3-c @atom:c @atom:n @atom:c3 @atom:c @dihedral:c3-c3-n-c @atom:c3 @atom:c3 @atom:n @atom:c @dihedral:c3-c3-c-n @atom:c3 @atom:c3 @atom:c @atom:n @dihedral:c2-ne-p5-o @atom:c2 @atom:ne @atom:p5 @atom:o @dihedral:c2-nf-p5-o @atom:c2 @atom:nf @atom:p5 @atom:o @dihedral:ce-ne-p5-o @atom:ce @atom:ne @atom:p5 @atom:o @dihedral:ce-nf-p5-o @atom:ce @atom:nf @atom:p5 @atom:o @dihedral:cf-ne-p5-o @atom:cf @atom:ne @atom:p5 @atom:o @dihedral:cf-nf-p5-o @atom:cf @atom:nf @atom:p5 @atom:o @dihedral:hn-n-c-o @atom:hn @atom:n @atom:c @atom:o @dihedral:c3-ss-ss-c3 @atom:c3 @atom:ss @atom:ss @atom:c3 @dihedral:c3-n3-nh-ca @atom:c3 @atom:n3 @atom:nh @atom:ca @dihedral:c3-n3-p5-o @atom:c3 @atom:n3 @atom:p5 @atom:o @dihedral:ca-nh-oh-ho @atom:ca @atom:nh @atom:oh @atom:ho @dihedral:oh-p5-os-c3 @atom:oh @atom:p5 @atom:os @atom:c3 @dihedral:os-p5-os-c3 @atom:os @atom:p5 @atom:os @atom:c3 @dihedral:h1-c3-c-o @atom:h1 @atom:c3 @atom:c @atom:o @dihedral:hc-c3-c-o @atom:hc @atom:c3 @atom:c @atom:o @dihedral:hc-c3-c3-hc @atom:hc @atom:c3 @atom:c3 @atom:hc @dihedral:hc-c3-c3-c3 @atom:hc @atom:c3 @atom:c3 @atom:c3 @dihedral:hc-c3-c2-c2 @atom:hc @atom:c3 @atom:c2 @atom:c2 @dihedral:ho-oh-c3-c3 @atom:ho @atom:oh @atom:c3 @atom:c3 @dihedral:ho-oh-c-o @atom:ho @atom:oh @atom:c @atom:o @dihedral:c2-c2-c-o @atom:c2 @atom:c2 @atom:c @atom:o @dihedral:c3-c2-c2-c3 @atom:c3 @atom:c2 @atom:c2 @atom:c3 @dihedral:c3-c3-c3-c3 @atom:c3 @atom:c3 @atom:c3 @atom:c3 @dihedral:c3-c3-n3-c3 @atom:c3 @atom:c3 @atom:n3 @atom:c3 @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 @dihedral:c3-c3-os-c @atom:c3 @atom:c3 @atom:os @atom:c @dihedral:c3-os-c3-os @atom:c3 @atom:os @atom:c3 @atom:os @dihedral:c3-os-c3-na @atom:c3 @atom:os @atom:c3 @atom:na @dihedral:o-c-os-c3 @atom:o @atom:c @atom:os @atom:c3 @dihedral:os-c3-na-c2 @atom:os @atom:c3 @atom:na @atom:c2 @dihedral:os-c3-c3-os @atom:os @atom:c3 @atom:c3 @atom:os @dihedral:os-c3-c3-oh @atom:os @atom:c3 @atom:c3 @atom:oh @dihedral:oh-c3-c3-oh @atom:oh @atom:c3 @atom:c3 @atom:oh @dihedral:f-c3-c3-f @atom:f @atom:c3 @atom:c3 @atom:f @dihedral:cl-c3-c3-cl @atom:cl @atom:c3 @atom:c3 @atom:cl @dihedral:br-c3-c3-br @atom:br @atom:c3 @atom:c3 @atom:br @dihedral:h1-c3-c3-os @atom:h1 @atom:c3 @atom:c3 @atom:os @dihedral:h1-c3-c3-oh @atom:h1 @atom:c3 @atom:c3 @atom:oh @dihedral:h1-c3-c3-f @atom:h1 @atom:c3 @atom:c3 @atom:f @dihedral:h1-c3-c3-cl @atom:h1 @atom:c3 @atom:c3 @atom:cl @dihedral:h1-c3-c3-br @atom:h1 @atom:c3 @atom:c3 @atom:br @dihedral:hc-c3-c3-os @atom:hc @atom:c3 @atom:c3 @atom:os @dihedral:hc-c3-c3-oh @atom:hc @atom:c3 @atom:c3 @atom:oh @dihedral:hc-c3-c3-f @atom:hc @atom:c3 @atom:c3 @atom:f @dihedral:hc-c3-c3-cl @atom:hc @atom:c3 @atom:c3 @atom:cl @dihedral:hc-c3-c3-br @atom:hc @atom:c3 @atom:c3 @atom:br @dihedral:c3-c-n-c3 @atom:c3 @atom:c @atom:n @atom:c3 @dihedral:c3-ss-sh-hs @atom:c3 @atom:ss @atom:sh @atom:hs @dihedral:c3-n4-c3-ca @atom:c3 @atom:n4 @atom:c3 @atom:ca @dihedral:oh-c3-c3-n4 @atom:oh @atom:c3 @atom:c3 @atom:n4 @dihedral:c3-c3-n4-c3 @atom:c3 @atom:c3 @atom:n4 @atom:c3 @dihedral:c3-c-os-c3 @atom:c3 @atom:c @atom:os @atom:c3 @dihedral:c3-c-os-p5 @atom:c3 @atom:c @atom:os @atom:p5 @dihedral:c-os-p5-o @atom:c @atom:os @atom:p5 @atom:o @dihedral:c3-c3-os-p5 @atom:c3 @atom:c3 @atom:os @atom:p5 @dihedral:c3-os-p5-o @atom:c3 @atom:os @atom:p5 @atom:o @dihedral:ca-ca-os-p5 @atom:ca @atom:ca @atom:os @atom:p5 @dihedral:ca-os-p5-o @atom:ca @atom:os @atom:p5 @atom:o } # (end of Dihedrals By Type) write_once("In Settings") { improper_coeff @improper:X-X-c-o cvff 10.5 -1 2 # JCC,7,(1986),230 improper_coeff @improper:X-o-c-o cvff 1.1 -1 2 # JCC,7,(1986),230 improper_coeff @improper:X-X-ca-ha cvff 1.1 -1 2 # bsd.on C6H6 nmodes improper_coeff @improper:X-X-n-hn cvff 1.1 -1 2 # JCC,7,(1986),230 improper_coeff @improper:X-X-n2-hn cvff 1.1 -1 2 # JCC,7,(1986),230 improper_coeff @improper:X-X-na-hn cvff 1.1 -1 2 # JCC,7,(1986),230 improper_coeff @improper:X-c3-n-c3 cvff 1.1 -1 2 # JCC,7,(1986),230 improper_coeff @improper:X-n2-ca-n2 cvff 10.5 -1 2 # JCC,7,(1986),230 improper_coeff @improper:c-c2-c2-c3 cvff 1.1 -1 2 # dac guess, 9/94 improper_coeff @improper:c-ca-ca-c3 cvff 1.1 -1 2 # dac guess, 9/94 improper_coeff @improper:c-c3-n-hn cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:c-c3-n-o cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:c2-c2-na-c3 cvff 1.1 -1 2 improper_coeff @improper:c2-c-c2-c3 cvff 1.1 -1 2 improper_coeff @improper:c2-c3-c2-hc cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:c2-c3-ca-hc cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:c2-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:c3-o-c-oh cvff 1.1 -1 2 improper_coeff @improper:c3-c2-c2-n2 cvff 1.1 -1 2 improper_coeff @improper:c3-c2-c2-na cvff 1.1 -1 2 improper_coeff @improper:c3-ca-ca-n2 cvff 1.1 -1 2 improper_coeff @improper:c3-ca-ca-na cvff 1.1 -1 2 improper_coeff @improper:ca-ca-ca-c2 cvff 1.1 -1 2 improper_coeff @improper:ca-ca-ca-c3 cvff 1.1 -1 2 improper_coeff @improper:ca-ca-ca-f cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:ca-ca-ca-cl cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:ca-ca-ca-br cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:ca-ca-ca-i cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:ca-ca-c-oh cvff 1.1 -1 2 # (not used in tyr!) improper_coeff @improper:ca-ca-na-c3 cvff 1.1 -1 2 improper_coeff @improper:ca-c-ca-c3 cvff 1.1 -1 2 improper_coeff @improper:ca-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:ca-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 improper_coeff @improper:hc-o-c-oh cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:hc-o-c-os cvff 1.1 -1 2 improper_coeff @improper:n2-c2-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 improper_coeff @improper:n2-ca-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 improper_coeff @improper:na-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 } # (end of improper_coeffs) write_once("Data Impropers By Type (gaff_imp.py)") { @improper:X-X-c-o @atom:* @atom:* @atom:c @atom:o @improper:X-o-c-o @atom:* @atom:o @atom:c @atom:o @improper:X-X-ca-ha @atom:* @atom:* @atom:ca @atom:ha @improper:X-X-n-hn @atom:* @atom:* @atom:n @atom:hn @improper:X-X-n2-hn @atom:* @atom:* @atom:n2 @atom:hn @improper:X-X-na-hn @atom:* @atom:* @atom:na @atom:hn @improper:X-c3-n-c3 @atom:* @atom:c3 @atom:n @atom:c3 @improper:X-n2-ca-n2 @atom:* @atom:n2 @atom:ca @atom:n2 @improper:c-c2-c2-c3 @atom:c @atom:c2 @atom:c2 @atom:c3 @improper:c-ca-ca-c3 @atom:c @atom:ca @atom:ca @atom:c3 @improper:c-c3-n-hn @atom:c @atom:c3 @atom:n @atom:hn @improper:c-c3-n-o @atom:c @atom:c3 @atom:n @atom:o @improper:c2-c2-na-c3 @atom:c2 @atom:c2 @atom:na @atom:c3 @improper:c2-c-c2-c3 @atom:c2 @atom:c @atom:c2 @atom:c3 @improper:c2-c3-c2-hc @atom:c2 @atom:c3 @atom:c2 @atom:hc @improper:c2-c3-ca-hc @atom:c2 @atom:c3 @atom:ca @atom:hc @improper:c2-hc-c-o @atom:c2 @atom:hc @atom:c @atom:o @improper:c3-o-c-oh @atom:c3 @atom:o @atom:c @atom:oh @improper:c3-c2-c2-n2 @atom:c3 @atom:c2 @atom:c2 @atom:n2 @improper:c3-c2-c2-na @atom:c3 @atom:c2 @atom:c2 @atom:na @improper:c3-ca-ca-n2 @atom:c3 @atom:ca @atom:ca @atom:n2 @improper:c3-ca-ca-na @atom:c3 @atom:ca @atom:ca @atom:na @improper:ca-ca-ca-c2 @atom:ca @atom:ca @atom:ca @atom:c2 @improper:ca-ca-ca-c3 @atom:ca @atom:ca @atom:ca @atom:c3 @improper:ca-ca-ca-f @atom:ca @atom:ca @atom:ca @atom:f @improper:ca-ca-ca-cl @atom:ca @atom:ca @atom:ca @atom:cl @improper:ca-ca-ca-br @atom:ca @atom:ca @atom:ca @atom:br @improper:ca-ca-ca-i @atom:ca @atom:ca @atom:ca @atom:i @improper:ca-ca-c-oh @atom:ca @atom:ca @atom:c @atom:oh @improper:ca-ca-na-c3 @atom:ca @atom:ca @atom:na @atom:c3 @improper:ca-c-ca-c3 @atom:ca @atom:c @atom:ca @atom:c3 @improper:ca-hc-c-o @atom:ca @atom:hc @atom:c @atom:o @improper:ca-n2-ca-n2 @atom:ca @atom:n2 @atom:ca @atom:n2 @improper:hc-o-c-oh @atom:hc @atom:o @atom:c @atom:oh @improper:hc-o-c-os @atom:hc @atom:o @atom:c @atom:os @improper:n2-c2-ca-n2 @atom:n2 @atom:c2 @atom:ca @atom:n2 @improper:n2-ca-ca-n2 @atom:n2 @atom:ca @atom:ca @atom:n2 @improper:na-n2-ca-n2 @atom:na @atom:n2 @atom:ca @atom:n2 } # (end of Impropers By Type) write_once("In Init") { # Default styles and settings for AMBER based force-fields: units real atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid fourier improper_style hybrid cvff pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 kspace_style pppm 0.0001 # NOTE: If you do not want to use long-range coulombic forces, # comment out the two lines above and uncomment this line: # pair_style hybrid lj/charmm/coul/charmm 9.0 10.0 pair_modify mix arithmetic special_bonds amber } } # GAFF moltemplate-2.22.4/moltemplate/force_fields/gaff2.lt000066400000000000000000033416651505070741300224450ustar00rootroot00000000000000#################################################################### # To use this, LAMMPS must be compiled with the EXTRA-MOLECULE package # (See here for details: https://docs.lammps.org/Build_package.html) ####################################################################### # This moltemplate (LT) file was generated automatically using # amber2lt.py --in gaff2.dat --name GAFF2 --out gaff2.lt ####################################################################### # USAGE SUGGESTIONS: # Suppose you named your force field "GAFF" (using amber2lt.py's "--name" # argument) and saved it in a file named "gaff.lt". Then, in order to create # molecules that use this force field, create a file for each type of molecule # (eg "benzene.lt") and use this format: # #---- "benzene.lt" file ----- # import "gaff.lt" # Benzene inherits GAFF { # write('Data Atoms') { # $atom:c1 $mol @atom:ca -0.115 -0.739 1.189 -0.00733 # $atom:c2 $mol @atom:ca -0.115 0.614 1.208 0.35167 # : : : # } # write("Data Bond List") { # $bond:b1 $atom:C1 $atom:C2 # : # } # } # # ------- How to generate molecule files (such as "benzene.lt") ------- # # You can try to generate these files manually, but you must be careful # to choose the correct @atom types for each atom (eg "@atom:ca"), # and you must obtain the atomic charge (column 4) by other means. (See below.) # # Recommended method: # # Use AmberTools to create a MOL2 file containing one of the molecules # you want to simulate. Suppose you use AmberTools to prepare a MOL2 file # containing a single benzene molecule (named "benzene.mol2") # and a corresponding FRCMOD file (named "benzene.frcmod"). Use: # # mol22lt.py --in benzene.mol2 --out benzene.lt --name Benzene \ # --ff MyForceField --ff-file my_force_field.lt # amber2lt.py --in benzene.frcmod --name MyForceField >> my_force_field.lt # # ...The resulting "benzene.lt" file will have this format: # #---- "benzene.lt" file ----- # import "my_force_field.lt" # Benzene inherits MyForceField { # : # } # Repeat this for each different type of molecule you want in your simulation. # (If it is a molecule with multiple chains, do this for every chain.) # (If you want to start over, delete the "my_force_field.lt" file.) ####################################################################### GAFF2 { # @atom:c Sp2 C carbonyl group # @atom:cs Sp2 C in c=S # @atom:c1 Sp C # @atom:c2 Sp2 C # @atom:c3 Sp3 C # @atom:ca Sp2 C in pure aromatic systems # @atom:cp Head Sp2 C that connect two rings in biphenyl sys. # @atom:cq Head Sp2 C that connect two rings in biphenyl sys. identical to cp # @atom:cc Sp2 carbons in non-pure aromatic systems # @atom:cd Sp2 carbons in non-pure aromatic systems, identical to cc # @atom:ce Inner Sp2 carbons in conjugated systems # @atom:cf Inner Sp2 carbons in conjugated systems, identical to ce # @atom:cg Inner Sp carbons in conjugated systems # @atom:ch Inner Sp carbons in conjugated systems, identical to cg # @atom:cx Sp3 carbons in triangle systems # @atom:cy Sp3 carbons in square systems # @atom:cu Sp2 carbons in triangle systems # @atom:cv Sp2 carbons in square systems # @atom:cz Sp2 carbon in guanidine group # @atom:h1 H bonded to aliphatic carbon with 1 electrwd. group # @atom:h2 H bonded to aliphatic carbon with 2 electrwd. group # @atom:h3 H bonded to aliphatic carbon with 3 electrwd. group # @atom:h4 H bonded to non-sp3 carbon with 1 electrwd. group # @atom:h5 H bonded to non-sp3 carbon with 2 electrwd. group # @atom:ha H bonded to aromatic carbon # @atom:hc H bonded to aliphatic carbon without electrwd. group # @atom:hn H bonded to nitrogen atoms # @atom:ho Hydroxyl group # @atom:hp H bonded to phosphate # @atom:hs Hydrogen bonded to sulphur # @atom:hw Hydrogen in water # @atom:hx H bonded to C next to positively charged group # @atom:f Fluorine # @atom:cl Chlorine # @atom:br Bromine # @atom:i Iodine # @atom:n Sp2 nitrogen in amide groups # @atom:n1 Sp N # @atom:n2 aliphatic Sp2 N with two connected atoms # @atom:n3 Sp3 N with three connected atoms # @atom:n4 Sp3 N with four connected atoms # @atom:na Sp2 N with three connected atoms # @atom:nb Sp2 N in pure aromatic systems # @atom:nc Sp2 N in non-pure aromatic systems # @atom:nd Sp2 N in non-pure aromatic systems, identical to nc # @atom:ne Inner Sp2 N in conjugated systems # @atom:nf Inner Sp2 N in conjugated systems, identical to ne # @atom:nh Amine N connected one or more aromatic rings # @atom:no Nitro N # @atom:ns amind N, with 1 attached hydrogen atom # @atom:nt amide N, with 2 attached hydrogen atoms # @atom:nx like n4, but only has one hydrogen atom # @atom:ny like n4, but only has two hydrogen atoms # @atom:nz like n4, but only has three three hydrogen atoms # @atom:n+ NH4+ # @atom:nu like nh, but only has one attached hydrogen atom # @atom:nv like nh, but only has two attached hydrogen atoms # @atom:n7 like n3, but only has one attached hydrogen atom # @atom:n8 like n3, but only has two attached hydrogen atoms # @atom:n9 NH3 # @atom:ni like n in RG3 # @atom:nj like n in RG4 # @atom:nk like n4/nx/ny in RG3 # @atom:nl like n4/nx/ny in RG4 # @atom:nm like nh in RG3 # @atom:nn like nh in RG4 # @atom:np like n3 in RG3 # @atom:nq like n3 in RG4 # @atom:n5 like n7 in RG3 # @atom:n6 like n7 in RG4 # @atom:o Oxygen with one connected atom # @atom:oh Oxygen in hydroxyl group # @atom:os Ether and ester oxygen # @atom:op os in 3-memberred rings # @atom:oq os in 4-memberred rings # @atom:ow Oxygen in water # @atom:p2 Phosphate with two connected atoms # @atom:p3 Phosphate with three connected atoms, such as PH3 # @atom:p4 Phosphate with three connected atoms, such as O=P(CH3)2 # @atom:p5 Phosphate with four connected atoms, such as O=P(OH)3 # @atom:pb Sp2 P in pure aromatic systems # @atom:pc Sp2 P in non-pure aromatic systems # @atom:pd Sp2 P in non-pure aromatic systems, identical to pc # @atom:pe Inner Sp2 P in conjugated systems # @atom:pf Inner Sp2 P in conjugated systems, identical to pe # @atom:px Special p4 in conjugated systems # @atom:py Special p5 in conjugated systems # @atom:s S with one connected atom # @atom:s2 S with two connected atom, involved at least one double bond # @atom:s4 S with three connected atoms # @atom:s6 S with four connected atoms # @atom:sh Sp3 S connected with hydrogen # @atom:ss Sp3 S in thio-ester and thio-ether # @atom:sp ss in 3-memberred rings # @atom:sq ss in 4-memberred rings # @atom:sx Special s4 in conjugated systems # @atom:sy Special s6 in conjugated systems # @atom:Cu Copper write_once("Data Masses") { @atom:c 12.01 @atom:cs 12.01 @atom:c1 12.01 @atom:c2 12.01 @atom:c3 12.01 @atom:ca 12.01 @atom:cp 12.01 @atom:cq 12.01 @atom:cc 12.01 @atom:cd 12.01 @atom:ce 12.01 @atom:cf 12.01 @atom:cg 12.01 @atom:ch 12.01 @atom:cx 12.01 @atom:cy 12.01 @atom:cu 12.01 @atom:cv 12.01 @atom:cz 12.01 @atom:h1 1.008 @atom:h2 1.008 @atom:h3 1.008 @atom:h4 1.008 @atom:h5 1.008 @atom:ha 1.008 @atom:hc 1.008 @atom:hn 1.008 @atom:ho 1.008 @atom:hp 1.008 @atom:hs 1.008 @atom:hw 1.008 @atom:hx 1.008 @atom:f 19.00 @atom:cl 35.45 @atom:br 79.90 @atom:i 126.9 @atom:n 14.01 @atom:n1 14.01 @atom:n2 14.01 @atom:n3 14.01 @atom:n4 14.01 @atom:na 14.01 @atom:nb 14.01 @atom:nc 14.01 @atom:nd 14.01 @atom:ne 14.01 @atom:nf 14.01 @atom:nh 14.01 @atom:no 14.01 @atom:ns 14.01 @atom:nt 14.01 @atom:nx 14.01 @atom:ny 14.01 @atom:nz 14.01 @atom:n+ 14.01 @atom:nu 14.01 @atom:nv 14.01 @atom:n7 14.01 @atom:n8 14.01 @atom:n9 14.01 @atom:ni 14.01 @atom:nj 14.01 @atom:nk 14.01 @atom:nl 14.01 @atom:nm 14.01 @atom:nn 14.01 @atom:np 14.01 @atom:nq 14.01 @atom:n5 14.01 @atom:n6 14.01 @atom:o 16.00 @atom:oh 16.00 @atom:os 16.00 @atom:op 16.00 @atom:oq 16.00 @atom:ow 16.00 @atom:p2 30.97 @atom:p3 30.97 @atom:p4 30.97 @atom:p5 30.97 @atom:pb 30.97 @atom:pc 30.97 @atom:pd 30.97 @atom:pe 30.97 @atom:pf 30.97 @atom:px 30.97 @atom:py 30.97 @atom:s 32.06 @atom:s2 32.06 @atom:s4 32.06 @atom:s6 32.06 @atom:sh 32.06 @atom:ss 32.06 @atom:sp 32.06 @atom:sq 32.06 @atom:sx 32.06 @atom:sy 32.06 @atom:Cu 63.010 } # (end of masses) write_once("In Settings") { pair_coeff @atom:hc @atom:hc lj/charmm/coul/long 0.0208 2.600176998764394 pair_coeff @atom:ha @atom:ha lj/charmm/coul/long 0.0161 2.62547852235958 pair_coeff @atom:hn @atom:hn lj/charmm/coul/long 0.0100 1.1064962079303013 pair_coeff @atom:ho @atom:ho lj/charmm/coul/long 0.0047 0.5379246460131368 pair_coeff @atom:hs @atom:hs lj/charmm/coul/long 0.0124 1.0890345930547507 pair_coeff @atom:hp @atom:hp lj/charmm/coul/long 0.0144 1.0746020338208773 pair_coeff @atom:o @atom:o lj/charmm/coul/long 0.1463 3.048120874245357 pair_coeff @atom:os @atom:os lj/charmm/coul/long 0.0726 3.156097798883966 pair_coeff @atom:op @atom:op lj/charmm/coul/long 0.0726 3.156097798883966 pair_coeff @atom:oq @atom:oq lj/charmm/coul/long 0.0726 3.156097798883966 pair_coeff @atom:oh @atom:oh lj/charmm/coul/long 0.0930 3.242871334030835 pair_coeff @atom:c3 @atom:c3 lj/charmm/coul/long 0.1078 3.397709531243626 pair_coeff @atom:c2 @atom:c2 lj/charmm/coul/long 0.0988 3.3152123099438304 pair_coeff @atom:c1 @atom:c1 lj/charmm/coul/long 0.1596 3.478959494338025 pair_coeff @atom:n @atom:n lj/charmm/coul/long 0.1636 3.1808647832482673 pair_coeff @atom:s @atom:s lj/charmm/coul/long 0.2824 3.532413417426445 pair_coeff @atom:p2 @atom:p2 lj/charmm/coul/long 0.2295 3.6940224448971026 pair_coeff @atom:f @atom:f lj/charmm/coul/long 0.0832 3.0342228542423677 pair_coeff @atom:cl @atom:cl lj/charmm/coul/long 0.2638 3.465952373053176 pair_coeff @atom:br @atom:br lj/charmm/coul/long 0.3932 3.6125943020590756 pair_coeff @atom:i @atom:i lj/charmm/coul/long 0.4955 3.841198913133887 pair_coeff @atom:n1 @atom:n1 lj/charmm/coul/long 0.1098 3.2735182499348627 pair_coeff @atom:n2 @atom:n2 lj/charmm/coul/long 0.0941 3.3841678707278926 pair_coeff @atom:n3 @atom:n3 lj/charmm/coul/long 0.0858 3.36510263815969 pair_coeff @atom:na @atom:na lj/charmm/coul/long 0.2042 3.2058099473561965 pair_coeff @atom:nh @atom:nh lj/charmm/coul/long 0.2150 3.189951950173299 pair_coeff @atom:n+ @atom:n+ lj/charmm/coul/long 0.7828 2.8558649308706716 pair_coeff @atom:n9 @atom:n9 lj/charmm/coul/long 0.0095 4.04468018035714 pair_coeff @atom:h1 @atom:h1 lj/charmm/coul/long 0.0208 2.4219972551363265 pair_coeff @atom:h2 @atom:h2 lj/charmm/coul/long 0.0208 2.243817511508259 pair_coeff @atom:h3 @atom:h3 lj/charmm/coul/long 0.0208 2.0656377678801907 pair_coeff @atom:hx @atom:hx lj/charmm/coul/long 0.0208 1.8874580242521226 pair_coeff @atom:h4 @atom:h4 lj/charmm/coul/long 0.0161 2.536388650545546 pair_coeff @atom:h5 @atom:h5 lj/charmm/coul/long 0.0161 2.4472987787315117 pair_coeff @atom:cx @atom:cx lj/charmm/coul/long 0.1078 3.397709531243626 pair_coeff @atom:cy @atom:cy lj/charmm/coul/long 0.1078 3.397709531243626 pair_coeff @atom:c @atom:c lj/charmm/coul/long 0.0988 3.3152123099438304 pair_coeff @atom:cs @atom:cs lj/charmm/coul/long 0.0988 3.3152123099438304 pair_coeff @atom:ca @atom:ca lj/charmm/coul/long 0.0988 3.3152123099438304 pair_coeff @atom:cc @atom:cc lj/charmm/coul/long 0.0988 3.3152123099438304 pair_coeff @atom:cd @atom:cd lj/charmm/coul/long 0.0988 3.3152123099438304 pair_coeff @atom:ce @atom:ce lj/charmm/coul/long 0.0988 3.3152123099438304 pair_coeff @atom:cf @atom:cf lj/charmm/coul/long 0.0988 3.3152123099438304 pair_coeff @atom:cp @atom:cp lj/charmm/coul/long 0.0988 3.3152123099438304 pair_coeff @atom:cq @atom:cq lj/charmm/coul/long 0.0988 3.3152123099438304 pair_coeff @atom:cz @atom:cz lj/charmm/coul/long 0.0988 3.3152123099438304 pair_coeff @atom:cg @atom:cg lj/charmm/coul/long 0.1596 3.478959494338025 pair_coeff @atom:ch @atom:ch lj/charmm/coul/long 0.1596 3.478959494338025 pair_coeff @atom:cu @atom:cu lj/charmm/coul/long 0.0988 3.3152123099438304 pair_coeff @atom:cv @atom:cv lj/charmm/coul/long 0.0988 3.3152123099438304 pair_coeff @atom:nb @atom:nb lj/charmm/coul/long 0.0941 3.3841678707278926 pair_coeff @atom:nc @atom:nc lj/charmm/coul/long 0.0941 3.3841678707278926 pair_coeff @atom:nd @atom:nd lj/charmm/coul/long 0.0941 3.3841678707278926 pair_coeff @atom:ne @atom:ne lj/charmm/coul/long 0.0941 3.3841678707278926 pair_coeff @atom:nf @atom:nf lj/charmm/coul/long 0.0941 3.3841678707278926 pair_coeff @atom:no @atom:no lj/charmm/coul/long 0.0858 3.36510263815969 pair_coeff @atom:n7 @atom:n7 lj/charmm/coul/long 0.0522 3.5076464330621437 pair_coeff @atom:n8 @atom:n8 lj/charmm/coul/long 0.0323 3.650190227964598 pair_coeff @atom:n4 @atom:n4 lj/charmm/coul/long 3.8748 2.499505443614536 pair_coeff @atom:nx @atom:nx lj/charmm/coul/long 2.5453 2.58859531542857 pair_coeff @atom:ny @atom:ny lj/charmm/coul/long 1.6959 2.6776851872426035 pair_coeff @atom:nz @atom:nz lj/charmm/coul/long 1.1450 2.766775059056638 pair_coeff @atom:ns @atom:ns lj/charmm/coul/long 0.1174 3.269954655062301 pair_coeff @atom:nt @atom:nt lj/charmm/coul/long 0.0851 3.3590445268763354 pair_coeff @atom:nu @atom:nu lj/charmm/coul/long 0.1545 3.2790418219873327 pair_coeff @atom:nv @atom:nv lj/charmm/coul/long 0.1120 3.368131693801367 pair_coeff @atom:ni @atom:ni lj/charmm/coul/long 0.1636 3.1808647832482673 pair_coeff @atom:nj @atom:nj lj/charmm/coul/long 0.1636 3.1808647832482673 pair_coeff @atom:nk @atom:nk lj/charmm/coul/long 2.5453 2.58859531542857 pair_coeff @atom:nl @atom:nl lj/charmm/coul/long 2.5453 2.58859531542857 pair_coeff @atom:nm @atom:nm lj/charmm/coul/long 0.2150 3.189951950173299 pair_coeff @atom:nn @atom:nn lj/charmm/coul/long 0.2150 3.189951950173299 pair_coeff @atom:np @atom:np lj/charmm/coul/long 0.0858 3.36510263815969 pair_coeff @atom:nq @atom:nq lj/charmm/coul/long 0.0858 3.36510263815969 pair_coeff @atom:n5 @atom:n5 lj/charmm/coul/long 0.0522 3.5076464330621437 pair_coeff @atom:n6 @atom:n6 lj/charmm/coul/long 0.0522 3.5076464330621437 pair_coeff @atom:s2 @atom:s2 lj/charmm/coul/long 0.2824 3.532413417426445 pair_coeff @atom:s4 @atom:s4 lj/charmm/coul/long 0.2824 3.532413417426445 pair_coeff @atom:s6 @atom:s6 lj/charmm/coul/long 0.2824 3.532413417426445 pair_coeff @atom:sx @atom:sx lj/charmm/coul/long 0.2824 3.532413417426445 pair_coeff @atom:sy @atom:sy lj/charmm/coul/long 0.2824 3.532413417426445 pair_coeff @atom:sh @atom:sh lj/charmm/coul/long 0.2824 3.532413417426445 pair_coeff @atom:ss @atom:ss lj/charmm/coul/long 0.2824 3.532413417426445 pair_coeff @atom:sp @atom:sp lj/charmm/coul/long 0.2824 3.532413417426445 pair_coeff @atom:sq @atom:sq lj/charmm/coul/long 0.2824 3.532413417426445 pair_coeff @atom:p3 @atom:p3 lj/charmm/coul/long 0.2295 3.6940224448971026 pair_coeff @atom:p4 @atom:p4 lj/charmm/coul/long 0.2295 3.6940224448971026 pair_coeff @atom:p5 @atom:p5 lj/charmm/coul/long 0.2295 3.6940224448971026 pair_coeff @atom:pb @atom:pb lj/charmm/coul/long 0.2295 3.6940224448971026 pair_coeff @atom:px @atom:px lj/charmm/coul/long 0.2295 3.6940224448971026 pair_coeff @atom:py @atom:py lj/charmm/coul/long 0.2295 3.6940224448971026 pair_coeff @atom:pc @atom:pc lj/charmm/coul/long 0.2295 3.6940224448971026 pair_coeff @atom:pd @atom:pd lj/charmm/coul/long 0.2295 3.6940224448971026 pair_coeff @atom:pe @atom:pe lj/charmm/coul/long 0.2295 3.6940224448971026 pair_coeff @atom:pf @atom:pf lj/charmm/coul/long 0.2295 3.6940224448971026 pair_coeff @atom:Cu @atom:Cu lj/charmm/coul/long 0.1729 3.9377723341802997 # Esitmated by Junmei pair_coeff @atom:hw @atom:hw lj/charmm/coul/long 0.0 1.0 # (default parameters) pair_coeff @atom:ow @atom:ow lj/charmm/coul/long 0.0 1.0 # (default parameters) } # (end of pair_coeffs) write_once("In Settings") { bond_coeff @bond:ow-hw harmonic 553.0 0.9572 # TIP3P_Water 1 bond_coeff @bond:hw-hw harmonic 553.0 1.5136 # TIP3P_Water 1 bond_coeff @bond:br-br harmonic 81.0 2.5420 # SOURCE1 4 bond_coeff @bond:br-c1 harmonic 227.0 1.7870 # SOURCE2 4 0.0024 bond_coeff @bond:br-c2 harmonic 168.9 1.8930 # SOURCE1_SOURCE5 25 0.0078 bond_coeff @bond:br-c harmonic 146.5 1.9460 # SOURCE2 2 0.0285 bond_coeff @bond:br-c3 harmonic 134.7 1.9780 # SOURCE1_SOURCE5 146 0.0118 bond_coeff @bond:br-ca harmonic 162.2 1.9080 # SOURCE1_SOURCE5 462 0.0052 bond_coeff @bond:br-cc harmonic 172.5 1.8850 # SOURCE4_SOURCE5 128 0.0078 bond_coeff @bond:br-cx harmonic 150.0 1.9370 # 5/2017 11 0.0019 bond_coeff @bond:br-n1 harmonic 141.5 1.8600 # SOUECE3 1 bond_coeff @bond:br-n2 harmonic 88.5 2.0380 # SOURCE3 5 0.1082 bond_coeff @bond:br-n harmonic 136.5 1.8730 # SOURCE3 4 0.0046 bond_coeff @bond:br-n3 harmonic 110.4 1.9520 # SOURCE3 2 bond_coeff @bond:br-n4 harmonic 118.3 1.9260 # SOURCE3 3 0.0013 bond_coeff @bond:br-na harmonic 97.0 2.0020 # SOURCE3 7 0.2156 bond_coeff @bond:br-nh harmonic 112.8 1.9440 # SOURCE3 1 bond_coeff @bond:br-no harmonic 75.7 2.1010 # SOURCE3 1 bond_coeff @bond:br-o harmonic 193.6 1.8000 # SOUECE3 1 bond_coeff @bond:br-oh harmonic 160.9 1.8660 # SOURCE3 1 bond_coeff @bond:br-os harmonic 151.9 1.8870 # SOURCE3 2 bond_coeff @bond:br-p2 harmonic 133.1 2.2100 # SOURCE3 9 0.0510 bond_coeff @bond:br-p3 harmonic 126.8 2.2310 # SOURCE3 3 0.0101 bond_coeff @bond:br-p4 harmonic 145.9 2.1710 # SOUECE3 1 bond_coeff @bond:br-p5 harmonic 137.5 2.1960 # SOURCE3 3 0.0099 bond_coeff @bond:br-s harmonic 169.2 2.2200 # SOUECE3 1 bond_coeff @bond:br-s4 harmonic 128.8 2.3410 # SOURCE3 1 bond_coeff @bond:br-s6 harmonic 171.6 2.2140 # SOURCE3 3 0.0443 bond_coeff @bond:br-sh harmonic 173.6 2.2090 # SOURCE3 1 bond_coeff @bond:br-ss harmonic 176.0 2.2030 # SOURCE3 3 0.0035 bond_coeff @bond:c1-c1 harmonic 837.3 1.1980 # SOURCE1_SOURCE5 659 0.0039 bond_coeff @bond:c1-c2 harmonic 535.9 1.3070 # SOURCE1 18 bond_coeff @bond:c1-c3 harmonic 295.9 1.4670 # SOURCE1_SOURCE5 795 0.0034 bond_coeff @bond:c1-ca harmonic 325.6 1.4400 # SOUECE3 1 bond_coeff @bond:c1-ce harmonic 518.7 1.3150 # SOURCE4 6 0.0086 bond_coeff @bond:c1-cg harmonic 776.8 1.2160 # SOURCE3_SOURCE5 179 0.0036 bond_coeff @bond:c1-ch harmonic 765.4 1.2190 # SOURCE3_SOURCE5 13 0.0016 bond_coeff @bond:c1-cl harmonic 261.5 1.6310 # SOURCE2 6 0.0050 bond_coeff @bond:c1-cx harmonic 319.9 1.4450 # 5/2017 24 0.0043 bond_coeff @bond:c1-f harmonic 482.2 1.2700 # SOURCE2 2 0.0085 bond_coeff @bond:c1-ha harmonic 433.7 1.0670 # SOURCE3_SOURCE5 343 0.0013 bond_coeff @bond:c1-hc harmonic 448.2 1.0600 # SOUECE3 1 bond_coeff @bond:c1-i harmonic 153.5 1.9890 # SOURCE2 4 0.0032 bond_coeff @bond:c1-n1 harmonic 891.5 1.1530 # SOURCE1_SOURCE5 481 0.0035 bond_coeff @bond:c1-n2 harmonic 736.8 1.1970 # SOURCE3_SOURCE5 36 0.0076 bond_coeff @bond:c1-n3 harmonic 401.0 1.3470 # SOURCE2_SOURCE5 10 0.0093 bond_coeff @bond:c1-n4 harmonic 309.6 1.4170 # SOURCE3 3 0.0032 bond_coeff @bond:c1-n harmonic 428.9 1.3300 # SOUECE3 1 bond_coeff @bond:c1-na harmonic 379.5 1.3620 # SOURCE3 8 0.0034 bond_coeff @bond:c1-ne harmonic 720.5 1.2020 # SOURCE4_SOURCE5 31 0.0124 bond_coeff @bond:c1-nf harmonic 720.5 1.2020 # SOURCE4_SOURCE5 21 0.0141 bond_coeff @bond:c1-nh harmonic 409.0 1.3420 # SOURCE4_SOURCE5 33 0.0061 bond_coeff @bond:c1-no harmonic 323.5 1.4050 # SOURCE3 3 0.0005 bond_coeff @bond:c1-o harmonic 795.0 1.1720 # SOURCE2_SOURCE5 31 0.0068 bond_coeff @bond:c1-oh harmonic 422.2 1.3260 # SOURCE3 1 bond_coeff @bond:c1-os harmonic 435.4 1.3180 # SOURCE3_SOURCE5 8 0.0079 bond_coeff @bond:c1-p2 harmonic 216.0 1.7700 # SOUECE3 1 bond_coeff @bond:c1-p3 harmonic 203.9 1.7900 # SOUECE3 1 bond_coeff @bond:c1-p4 harmonic 203.9 1.7900 # SOUECE3 1 bond_coeff @bond:c1-p5 harmonic 227.0 1.7530 # SOURCE3 2 bond_coeff @bond:c1-s2 harmonic 380.5 1.5950 # SOURCE3 1 bond_coeff @bond:c1-s harmonic 370.6 1.6030 # SOURCE1_SOURCE5 37 0.0043 bond_coeff @bond:c1-s4 harmonic 239.0 1.7460 # SOURCE3 2 bond_coeff @bond:c1-s6 harmonic 256.6 1.7220 # SOURCE3 2 bond_coeff @bond:c1-sh harmonic 291.4 1.6800 # SOUECE3 1 bond_coeff @bond:c1-ss harmonic 282.8 1.6900 # SOURCE1_SOURCE5 49 0.0113 bond_coeff @bond:c2-c2 harmonic 481.8 1.3340 # SOURCE1_SOURCE5 3727 0.0053 bond_coeff @bond:c2-c3 harmonic 255.6 1.5100 # SOURCE1_SOURCE5 10204 0.0042 bond_coeff @bond:c2-ca harmonic 398.4 1.3850 # SOUECE3_SOURCE5 9 0.0149 bond_coeff @bond:c2-cc harmonic 438.0 1.3590 # SOURCE1_SOURCE5 882 0.0181 bond_coeff @bond:c2-cd harmonic 438.0 1.3590 # SOURCE1_SOURCE5 882 0.0181 bond_coeff @bond:c2-ce harmonic 460.5 1.3460 # SOURCE3_SOURCE5 3239 0.0058 bond_coeff @bond:c2-cf harmonic 460.5 1.3460 # SOURCE3_SOURCE5 3177 0.0057 bond_coeff @bond:c2-cl harmonic 192.7 1.7310 # SOURCE1_SOURCE5 290 0.0098 bond_coeff @bond:c2-cu harmonic 501.4 1.3240 # 5/2017 11 0.0010 bond_coeff @bond:c2-cx harmonic 278.0 1.4850 # 5/2017 76 0.0060 bond_coeff @bond:c2-cy harmonic 254.3 1.5110 # 5/2017 21 0.0067 bond_coeff @bond:c2-f harmonic 368.1 1.3390 # SOURCE1_SOURCE5 35 0.0085 bond_coeff @bond:c2-h4 harmonic 394.2 1.0870 # SOURCE3_SOURCE5 517 0.0028 bond_coeff @bond:c2-h5 harmonic 386.1 1.0910 # SOURCE4_SOURCE5 116 0.0021 bond_coeff @bond:c2-ha harmonic 392.2 1.0880 # SOURCE3_SOURCE5 5991 0.0019 bond_coeff @bond:c2-hc harmonic 393.9 1.0870 # SOURCE3 789 0.0046 bond_coeff @bond:c2-hx harmonic 401.4 1.0830 # SOURCE3 3 0.0008 bond_coeff @bond:c2-i harmonic 98.1 2.1700 # SOURCE3_SOURCE5 7 0.0194 bond_coeff @bond:c2-n1 harmonic 470.9 1.3060 # SOURCE3 4 0.0161 bond_coeff @bond:c2-n2 harmonic 518.7 1.2820 # SOURCE1_SOURCE5 1004 0.0051 bond_coeff @bond:c2-n3 harmonic 412.7 1.3400 # SOUECE3 1 bond_coeff @bond:c2-n harmonic 330.2 1.3990 # SOURCE3_SOURCE5 174 0.0100 bond_coeff @bond:c2-n4 harmonic 221.4 1.5120 # SOURCE3_SOURCE5 21 0.0133 bond_coeff @bond:c2-na harmonic 327.7 1.4010 # SOURCE3_SOURCE5 65 0.0179 bond_coeff @bond:c2-nc harmonic 458.2 1.3130 # SOURCE1 99 0.0095 bond_coeff @bond:c2-nd harmonic 458.2 1.3130 # SOURCE1 99 bond_coeff @bond:c2-ne harmonic 498.8 1.2920 # SOURCE3_SOURCE5 310 0.0099 bond_coeff @bond:c2-nf harmonic 498.8 1.2920 # SOURCE3_SOURCE5 273 0.0098 bond_coeff @bond:c2-nh harmonic 345.4 1.3870 # SOURCE3_SOURCE5 1559 0.0120 bond_coeff @bond:c2-no harmonic 276.9 1.4480 # SOURCE4_SOURCE5 27 0.0139 bond_coeff @bond:c2-o harmonic 635.2 1.2250 # SOURCE4_SOURCE5 35 0.0033 bond_coeff @bond:c2-oh harmonic 402.3 1.3390 # SOURCE1_SOURCE5 85 0.0126 bond_coeff @bond:c2-os harmonic 371.3 1.3600 # SOURCE1_SOURCE5 548 0.0107 bond_coeff @bond:c2-p2 harmonic 292.5 1.6690 # SOURCE3_SOURCE5 87 0.0126 bond_coeff @bond:c2-p3 harmonic 179.9 1.8340 # SOURCE3 5 0.0042 bond_coeff @bond:c2-p4 harmonic 186.1 1.8220 # SOUECE3 1 bond_coeff @bond:c2-p5 harmonic 166.2 1.8630 # SOURCE4_SOURCE5 15 0.0083 bond_coeff @bond:c2-pe harmonic 275.1 1.6890 # SOURCE3_SOURCE5 60 0.0472 bond_coeff @bond:c2-pf harmonic 275.1 1.6890 # SOURCE3_SOURCE5 8 0.0019 bond_coeff @bond:c2-s2 harmonic 362.6 1.6100 # SOURCE2 1 bond_coeff @bond:c2-s harmonic 247.7 1.7340 # SOURCE3 4 0.0034 bond_coeff @bond:c2-s4 harmonic 229.4 1.7600 # SOUECE3 1 bond_coeff @bond:c2-s6 harmonic 229.4 1.7600 # SOUECE3 1 bond_coeff @bond:c2-sh harmonic 215.2 1.7820 # SOURCE4_SOURCE5 13 0.0077 bond_coeff @bond:c2-ss harmonic 246.2 1.7360 # SOURCE1 209 0.0155 bond_coeff @bond:c3-c3 harmonic 232.5 1.5380 # SOURCE1_SOURCE5 88072 0.0058 bond_coeff @bond:c3-ca harmonic 250.3 1.5160 # SOURCE1_SOURCE5 10699 0.0054 bond_coeff @bond:c3-cc harmonic 262.6 1.5020 # SOURCE3_SOURCE5 3926 0.0049 bond_coeff @bond:c3-cd harmonic 262.6 1.5020 # SOURCE3_SOURCE5 3926 0.0049 bond_coeff @bond:c3-ce harmonic 250.1 1.5160 # SOURCE3_SOURCE5 1210 0.0060 bond_coeff @bond:c3-cf harmonic 250.2 1.5160 # SOURCE3_SOURCE5 345 0.0071 bond_coeff @bond:c3-cl harmonic 155.5 1.8040 # SOURCE1_SOURCE5 1173 0.0119 bond_coeff @bond:c3-cu harmonic 278.9 1.4840 # 5/2017 2 bond_coeff @bond:c3-cv harmonic 263.1 1.5010 # 5/2017 1 bond_coeff @bond:c3-cx harmonic 244.9 1.5220 # 5/2017 849 0.0062 bond_coeff @bond:c3-cy harmonic 235.3 1.5340 # 5/2017 522 0.0055 bond_coeff @bond:c3-f harmonic 352.6 1.3500 # SOURCE1_SOURCE5 2188 0.0139 bond_coeff @bond:c3-h1 harmonic 375.9 1.0970 # SOURCE3_SOURCE5 112144 0.0055 bond_coeff @bond:c3-h2 harmonic 377.3 1.0960 # SOURCE3_SOURCE5 2681 0.0032 bond_coeff @bond:c3-h3 harmonic 379.5 1.0950 # SOURCE4_SOURCE5 64 0.0028 bond_coeff @bond:c3-hc harmonic 375.9 1.0970 # SOURCE3_SOURCE5 133628 0.0015 bond_coeff @bond:c3-hx harmonic 386.5 1.0910 # SOURCE3_SOURCE5 6495 0.0022 bond_coeff @bond:c3-i harmonic 89.0 2.2120 # SOURCE1_SOURCE5 35 0.0128 bond_coeff @bond:c3-n1 harmonic 292.3 1.4330 # SOURCE3_SOURCE5 7 0.0033 bond_coeff @bond:c3-n2 harmonic 259.9 1.4660 # SOURCE1_SOURCE5 816 0.0087 bond_coeff @bond:c3-n harmonic 263.8 1.4620 # SOURCE1_SOURCE5 4576 0.0061 bond_coeff @bond:c3-n3 harmonic 261.2 1.4650 # SOURCE1_SOURCE5 15206 0.0039 bond_coeff @bond:c3-n4 harmonic 222.6 1.5110 # SOURCE1_SOURCE5 2375 0.0125 bond_coeff @bond:c3-na harmonic 262.9 1.4630 # SOURCE3_SOURCE5 1732 0.0077 bond_coeff @bond:c3-nc harmonic 269.3 1.4560 # SOURCE3 9 0.0109 bond_coeff @bond:c3-nd harmonic 269.3 1.4560 # SOURCE3 9 bond_coeff @bond:c3-nh harmonic 261.8 1.4640 # SOURCE3_SOURCE5 3492 0.0064 bond_coeff @bond:c3-no harmonic 206.4 1.5330 # SOURCE1_SOURCE5 150 0.0187 bond_coeff @bond:c3-o harmonic 438.1 1.3170 # SOURCE4 8 0.0193 bond_coeff @bond:c3-oh harmonic 293.4 1.4230 # SOURCE1_SOURCE5 8884 0.0067 bond_coeff @bond:c3-os harmonic 284.8 1.4320 # SOURCE1_SOURCE5 17971 0.0103 bond_coeff @bond:c3-p2 harmonic 169.7 1.8550 # SOURCE3 9 0.0125 bond_coeff @bond:c3-p3 harmonic 168.2 1.8580 # SOURCE3_SOURCE5 221 0.0094 bond_coeff @bond:c3-p4 harmonic 177.6 1.8390 # SOURCE3_SOURCE5 45 0.0106 bond_coeff @bond:c3-p5 harmonic 177.2 1.8390 # SOURCE1_SOURCE5 408 0.0183 bond_coeff @bond:c3-px harmonic 182.7 1.8290 # SOURCE3_SOURCE5 35 0.0083 bond_coeff @bond:c3-py harmonic 177.1 1.8400 # SOURCE3_SOURCE5 39 0.0126 bond_coeff @bond:c3-s harmonic 180.0 1.8450 # SOURCE3 4 0.0185 bond_coeff @bond:c3-s4 harmonic 187.5 1.8310 # SOURCE1_SOURCE5 326 0.0096 bond_coeff @bond:c3-s6 harmonic 200.1 1.8080 # SOURCE1_SOURCE5 644 0.0143 bond_coeff @bond:c3-sh harmonic 180.8 1.8430 # SOURCE3_SOURCE5 189 0.0058 bond_coeff @bond:c3-ss harmonic 183.0 1.8390 # SOURCE1_SOURCE5 2732 0.0105 bond_coeff @bond:c3-sx harmonic 181.6 1.8420 # SOURCE3_SOURCE5 99 0.0121 bond_coeff @bond:c3-sy harmonic 199.4 1.8090 # SOURCE3_SOURCE5 162 0.0094 bond_coeff @bond:ca-ca harmonic 378.6 1.3980 # SOURCE1_SOURCE5 121206 0.0061 bond_coeff @bond:ca-cc harmonic 308.2 1.4560 # SOURCE1_SOURCE5 2424 0.0121 bond_coeff @bond:ca-cd harmonic 308.2 1.4560 # SOURCE1_SOURCE5 2424 0.0121 bond_coeff @bond:ca-ce harmonic 286.5 1.4760 # SOURCE1_SOURCE5 1750 0.0089 bond_coeff @bond:ca-cf harmonic 286.5 1.4760 # SOURCE1_SOURCE5 1750 0.0089 bond_coeff @bond:ca-cg harmonic 334.1 1.4330 # SOURCE1_SOURCE5 318 0.0029 bond_coeff @bond:ca-ch harmonic 334.1 1.4330 # SOURCE1_SOURCE5 318 0.0029 bond_coeff @bond:ca-cl harmonic 182.0 1.7500 # SOURCE1_SOURCE5 2919 0.0059 bond_coeff @bond:ca-cp harmonic 368.4 1.4060 # CORR_SOURCE5 2042 0.0049 bond_coeff @bond:ca-cq harmonic 368.4 1.4060 # CORR_SOURCE5 2042 0.0049 bond_coeff @bond:ca-cx harmonic 267.6 1.4960 # 5/2017 67 0.0051 bond_coeff @bond:ca-cy harmonic 250.0 1.5160 # 5/2017 27 0.0058 bond_coeff @bond:ca-f harmonic 353.6 1.3490 # SOURCE1_SOURCE5 1239 0.0057 bond_coeff @bond:ca-h4 harmonic 390.1 1.0890 # SOURCE3_SOURCE5 2643 0.0010 bond_coeff @bond:ca-h5 harmonic 392.4 1.0880 # SOURCE3_SOURCE5 299 0.0007 bond_coeff @bond:ca-ha harmonic 395.7 1.0860 # SOURCE3_SOURCE5 65456 0.0010 bond_coeff @bond:ca-i harmonic 108.3 2.1290 # SOURCE1_SOURCE5 61 0.0076 bond_coeff @bond:ca-n1 harmonic 420.7 1.3350 # SOURCE3_SOURCE5 6 0.0078 bond_coeff @bond:ca-n2 harmonic 476.5 1.3030 # SOURCE4 7 0.0058 bond_coeff @bond:ca-n harmonic 315.2 1.4120 # SOURCE3_SOURCE5 1254 0.0090 bond_coeff @bond:ca-n4 harmonic 244.0 1.4840 # SOURCE1_SOURCE5 28 0.0065 bond_coeff @bond:ca-na harmonic 349.5 1.3840 # SOURCE1_SOURCE5 2751 0.0095 bond_coeff @bond:ca-nb harmonic 414.2 1.3390 # SOURCE3_SOURCE5 6806 0.0055 bond_coeff @bond:ca-nc harmonic 394.6 1.3520 # SOURCE1_SOURCE5 2672 0.0030 bond_coeff @bond:ca-nd harmonic 394.6 1.3520 # SOURCE1_SOURCE5 2672 0.0030 bond_coeff @bond:ca-ne harmonic 320.1 1.4080 # SOURCE1_SOURCE5 276 0.0093 bond_coeff @bond:ca-nf harmonic 320.1 1.4080 # SOURCE1_SOURCE5 276 0.0093 bond_coeff @bond:ca-nh harmonic 347.1 1.3860 # SOURCE1_SOURCE5 2785 0.0134 bond_coeff @bond:ca-no harmonic 257.4 1.4690 # SOURCE1_SOURCE5 454 0.0049 bond_coeff @bond:ca-o harmonic 606.5 1.2360 # SOURCE4_SOURCE5 17 0.0088 bond_coeff @bond:ca-oh harmonic 365.6 1.3640 # SOURCE1_SOURCE5 3637 0.0062 bond_coeff @bond:ca-os harmonic 357.5 1.3700 # SOURCE1_SOURCE5 6900 0.0064 bond_coeff @bond:ca-p2 harmonic 176.9 1.8400 # SOUECE3 1 bond_coeff @bond:ca-p3 harmonic 184.2 1.8260 # SOURCE1_SOURCE5 156 0.0180 bond_coeff @bond:ca-p4 harmonic 194.7 1.8060 # SOUECE3 1 bond_coeff @bond:ca-p5 harmonic 200.8 1.7950 # SOURCE1_SOURCE5 577 0.0028 bond_coeff @bond:ca-pe harmonic 182.5 1.8290 # SOURCE3 10 0.0042 bond_coeff @bond:ca-pf harmonic 182.5 1.8290 # SOURCE3 10 0.0042 bond_coeff @bond:ca-px harmonic 184.5 1.8250 # SOURCE3 5 0.0168 bond_coeff @bond:ca-py harmonic 189.2 1.8160 # SOURCE4_SOURCE5 34 0.0098 bond_coeff @bond:ca-s harmonic 244.0 1.7390 # SOURCE3 2 bond_coeff @bond:ca-s4 harmonic 211.5 1.7880 # SOURCE1 51 0.0048 bond_coeff @bond:ca-s6 harmonic 224.8 1.7670 # SOURCE1_SOURCE5 258 0.0041 bond_coeff @bond:ca-sh harmonic 215.9 1.7810 # SOURCE4_SOURCE5 40 0.0053 bond_coeff @bond:ca-ss harmonic 216.1 1.7810 # SOURCE1_SOURCE5 1016 0.0068 bond_coeff @bond:ca-sx harmonic 190.3 1.8250 # SOURCE4_SOURCE5 90 0.0050 bond_coeff @bond:ca-sy harmonic 209.8 1.7910 # SOURCE3_SOURCE5 703 0.0076 bond_coeff @bond:c-c1 harmonic 303.3 1.4600 # SOUECE3 1 bond_coeff @bond:c-c2 harmonic 368.2 1.4060 # SOURCE3 2 0.0370 bond_coeff @bond:c-c harmonic 224.4 1.5480 # SOURCE1_SOURCE5 254 0.0090 bond_coeff @bond:c-c3 harmonic 243.2 1.5240 # SOURCE1_SOURCE5 12697 0.0077 bond_coeff @bond:c-ca harmonic 272.7 1.4910 # SOURCE1_SOURCE5 4357 0.0085 bond_coeff @bond:c-cc harmonic 295.4 1.4680 # SOURCE3_SOURCE5 1864 0.0130 bond_coeff @bond:cc-cc harmonic 340.2 1.4280 # SOURCE1_SOURCE5 4559 0.0096 bond_coeff @bond:cc-cd harmonic 416.1 1.3730 # SOURCE3_SOURCE5 8451 0.0091 bond_coeff @bond:cc-ce harmonic 309.8 1.4540 # CORR_SOURCE5 396 0.0089 bond_coeff @bond:cc-cf harmonic 427.7 1.3660 # CORR_SOURCE5 156 0.0107 bond_coeff @bond:cc-cg harmonic 342.8 1.4260 # SOURCE1_SOURCE5 109 0.0049 bond_coeff @bond:cc-ch harmonic 341.2 1.4270 # SOURCE1 560 bond_coeff @bond:cc-cl harmonic 190.1 1.7350 # CORR_SOURCE5 137 0.0076 bond_coeff @bond:cc-cx harmonic 293.9 1.4690 # 5/2017 24 0.0036 bond_coeff @bond:c-cd harmonic 295.4 1.4680 # SOURCE3_SOURCE5 1864 0.0130 bond_coeff @bond:c-ce harmonic 280.4 1.4820 # SOURCE1_SOURCE5 3022 0.0115 bond_coeff @bond:c-cf harmonic 280.4 1.4820 # SOURCE1_SOURCE5 3022 0.0115 bond_coeff @bond:cc-f harmonic 365.0 1.3410 # SOURCE4_SOURCE5 70 0.0039 bond_coeff @bond:c-cg harmonic 312.9 1.4510 # SOURCE3_SOURCE5 11 0.0089 bond_coeff @bond:c-ch harmonic 312.9 1.4510 # SOURCE3_SOURCE5 11 0.0089 bond_coeff @bond:cc-h4 harmonic 403.9 1.0820 # SOURCE3_SOURCE5 4457 0.0016 bond_coeff @bond:cc-h5 harmonic 403.5 1.0820 # SOURCE3_SOURCE5 879 0.0012 bond_coeff @bond:cc-ha harmonic 400.1 1.0840 # SOURCE3_SOURCE5 4706 0.0018 bond_coeff @bond:c-cl harmonic 156.2 1.8030 # SOURCE3_SOURCE5 16 0.0187 bond_coeff @bond:cc-n2 harmonic 500.7 1.2900 # CORR_SOURCE5 156 0.0074 bond_coeff @bond:cc-n harmonic 353.8 1.3810 # SOURCE3_SOURCE5 1142 0.0085 bond_coeff @bond:cc-n4 harmonic 236.7 1.4930 # SOURCE4 7 0.0148 bond_coeff @bond:cc-na harmonic 354.5 1.3800 # SOURCE3_SOURCE5 6739 0.0088 bond_coeff @bond:cc-nc harmonic 369.1 1.3690 # SOURCE1_SOURCE5 2269 0.0086 bond_coeff @bond:cc-nd harmonic 450.7 1.3170 # SOURCE3_SOURCE5 4612 0.0083 bond_coeff @bond:cc-ne harmonic 356.6 1.3790 # SOURCE4_SOURCE5 82 0.0119 bond_coeff @bond:cc-nf harmonic 485.1 1.2980 # CORR_SOURCE5 41 0.0113 bond_coeff @bond:cc-nh harmonic 363.5 1.3730 # SOURCE3_SOURCE5 976 0.0106 bond_coeff @bond:cc-no harmonic 296.6 1.4290 # SOURCE4_SOURCE5 386 0.0074 bond_coeff @bond:cc-oh harmonic 389.4 1.3470 # CORR_SOURCE5 248 0.0073 bond_coeff @bond:cc-os harmonic 367.9 1.3620 # SOURCE3_SOURCE5 1859 0.0083 bond_coeff @bond:cc-pd harmonic 240.8 1.7330 # SOURCE3 84 0.0161 bond_coeff @bond:cc-sh harmonic 223.3 1.7690 # SOURCE4_SOURCE5 22 0.0030 bond_coeff @bond:cc-ss harmonic 232.0 1.7560 # SOURCE3_SOURCE5 2011 0.0134 bond_coeff @bond:cc-sx harmonic 198.3 1.8110 # SOURCE4_SOURCE5 44 0.0033 bond_coeff @bond:cc-sy harmonic 214.1 1.7840 # CORR_SOURCE5 73 0.0082 bond_coeff @bond:c-cu harmonic 360.2 1.4120 # SOURCE2 1 bond_coeff @bond:c-cx harmonic 261.3 1.5030 # 5/2017 246 0.0109 bond_coeff @bond:c-cy harmonic 221.6 1.5520 # 5/2017 374 0.0059 bond_coeff @bond:cd-cd harmonic 340.2 1.4280 # SOURCE1_SOURCE5 4559 0.0096 bond_coeff @bond:cd-ce harmonic 427.7 1.3660 # CORR_SOURCE5 156 0.0107 bond_coeff @bond:cd-cf harmonic 309.8 1.4540 # CORR_SOURCE5 396 0.0089 bond_coeff @bond:cd-cg harmonic 341.2 1.4270 # SOURCE1 560 bond_coeff @bond:cd-ch harmonic 342.8 1.4260 # SOURCE1_SOURCE5 109 0.0049 bond_coeff @bond:cd-cl harmonic 190.1 1.7350 # CORR_SOURCE5 137 0.0076 bond_coeff @bond:cd-cx harmonic 282.9 1.4800 # 5/2017 13 0.0034 bond_coeff @bond:cd-cy harmonic 259.5 1.5050 # 5/2017 11 0.0006 bond_coeff @bond:cd-h4 harmonic 403.9 1.0820 # SOURCE3_SOURCE5 4457 0.0016 bond_coeff @bond:cd-h5 harmonic 403.7 1.0820 # SOURCE3_SOURCE5 578 0.0013 bond_coeff @bond:cd-ha harmonic 400.1 1.0840 # SOURCE3_SOURCE5 4706 0.0018 bond_coeff @bond:cd-n2 harmonic 500.7 1.2900 # CORR_SOURCE5 156 0.0074 bond_coeff @bond:cd-n harmonic 353.8 1.3810 # SOURCE3_SOURCE5 1142 0.0085 bond_coeff @bond:cd-na harmonic 354.5 1.3800 # SOURCE3_SOURCE5 6739 0.0088 bond_coeff @bond:cd-nc harmonic 450.7 1.3170 # SOURCE3_SOURCE5 4612 0.0083 bond_coeff @bond:cd-nd harmonic 369.1 1.3690 # SOURCE1_SOURCE5 2269 0.0086 bond_coeff @bond:cd-ne harmonic 485.1 1.2980 # CORR_SOURCE5 41 0.0113 bond_coeff @bond:cd-nh harmonic 363.5 1.3730 # SOURCE3_SOURCE5 976 0.0106 bond_coeff @bond:cd-oh harmonic 389.4 1.3470 # CORR_SOURCE5 248 0.0073 bond_coeff @bond:cd-os harmonic 367.9 1.3620 # SOURCE3_SOURCE5 1859 0.0083 bond_coeff @bond:cd-pc harmonic 240.8 1.7330 # SOURCE3 84 bond_coeff @bond:cd-ss harmonic 232.0 1.7560 # SOURCE3_SOURCE5 2011 0.0134 bond_coeff @bond:cd-sy harmonic 214.1 1.7840 # CORR_SOURCE5 73 0.0082 bond_coeff @bond:ce-ce harmonic 306.1 1.4570 # SOURCE1_SOURCE5 1000 0.0092 bond_coeff @bond:ce-cf harmonic 452.2 1.3510 # SOURCE1_SOURCE5 1908 0.0059 bond_coeff @bond:ce-cg harmonic 341.2 1.4270 # SOURCE1_SOURCE5 238 0.0053 bond_coeff @bond:ce-ch harmonic 336.3 1.4310 # SOURCE1 22 bond_coeff @bond:ce-cl harmonic 174.7 1.7640 # SOURCE4_SOURCE5 90 0.0111 bond_coeff @bond:ce-cx harmonic 261.3 1.5030 # 5/2017 26 0.0077 bond_coeff @bond:ce-cy harmonic 249.1 1.5170 # 5/2017 36 0.0052 bond_coeff @bond:ce-h4 harmonic 385.4 1.0920 # CORR_SOURCE5 315 0.0033 bond_coeff @bond:ce-ha harmonic 391.4 1.0880 # SOURCE3_SOURCE5 2751 0.0014 bond_coeff @bond:ce-n1 harmonic 461.6 1.3110 # CORR_SOURCE5 16 0.0049 bond_coeff @bond:ce-n2 harmonic 507.0 1.2870 # SOURCE1_SOURCE5 896 0.0038 bond_coeff @bond:ce-n harmonic 301.7 1.4240 # CORR_SOURCE5 209 0.0059 bond_coeff @bond:ce-na harmonic 305.3 1.4210 # SOURCE4_SOURCE5 11 0.0050 bond_coeff @bond:ce-ne harmonic 336.6 1.3940 # SOURCE3_SOURCE5 69 0.0151 bond_coeff @bond:ce-nf harmonic 489.1 1.2960 # CORR_SOURCE5 101 0.0097 bond_coeff @bond:ce-nh harmonic 341.7 1.3900 # CORR_SOURCE5 300 0.0133 bond_coeff @bond:ce-oh harmonic 384.7 1.3500 # CORR_SOURCE5 58 0.0102 bond_coeff @bond:ce-os harmonic 355.7 1.3710 # CORR_SOURCE5 96 0.0128 bond_coeff @bond:ce-p2 harmonic 190.4 1.8140 # SOUECE3 1 bond_coeff @bond:ce-pe harmonic 188.2 1.8180 # SOURCE3 8 0.0108 bond_coeff @bond:ce-px harmonic 186.6 1.8210 # SOURCE3 6 0.0046 bond_coeff @bond:ce-py harmonic 195.0 1.8060 # SOURCE3_SOURCE5 22 0.0142 bond_coeff @bond:ce-s harmonic 291.4 1.6800 # SOUECE3 1 bond_coeff @bond:ce-ss harmonic 215.6 1.7810 # SOURCE4_SOURCE5 56 0.0098 bond_coeff @bond:ce-sx harmonic 193.9 1.8190 # SOURCE3_SOURCE5 30 0.0101 bond_coeff @bond:ce-sy harmonic 211.5 1.7880 # SOURCE3_SOURCE5 41 0.0169 bond_coeff @bond:c-f harmonic 387.8 1.3250 # SOURCE2 6 0.0147 bond_coeff @bond:cf-cf harmonic 306.1 1.4570 # SOURCE1_SOURCE5 1000 0.0092 bond_coeff @bond:cf-cg harmonic 336.3 1.4310 # SOURCE1 22 bond_coeff @bond:cf-ch harmonic 341.2 1.4270 # SOURCE1_SOURCE5 238 0.0053 bond_coeff @bond:cf-h4 harmonic 385.4 1.0920 # CORR_SOURCE5 315 0.0033 bond_coeff @bond:cf-ha harmonic 391.4 1.0880 # SOURCE3_SOURCE5 2751 0.0014 bond_coeff @bond:cf-n1 harmonic 461.6 1.3110 # CORR_SOURCE5 16 0.0049 bond_coeff @bond:cf-n2 harmonic 507.0 1.2870 # SOURCE1_SOURCE5 896 0.0038 bond_coeff @bond:cf-n harmonic 301.7 1.4240 # CORR_SOURCE5 209 0.0059 bond_coeff @bond:cf-ne harmonic 489.1 1.2960 # CORR_SOURCE5 101 0.0097 bond_coeff @bond:cf-nf harmonic 336.6 1.3940 # SOURCE3_SOURCE5 62 0.0156 bond_coeff @bond:cf-nh harmonic 341.7 1.3900 # CORR_SOURCE5 300 0.0133 bond_coeff @bond:cf-oh harmonic 384.7 1.3500 # CORR_SOURCE5 58 0.0102 bond_coeff @bond:cf-os harmonic 355.7 1.3710 # CORR_SOURCE5 96 0.0128 bond_coeff @bond:cf-p2 harmonic 190.4 1.8140 # SOUECE3 1 bond_coeff @bond:cf-pf harmonic 188.2 1.8180 # SOURCE3 8 bond_coeff @bond:cf-px harmonic 186.6 1.8210 # SOURCE3 6 bond_coeff @bond:cf-py harmonic 195.0 1.8060 # SOURCE3_SOURCE5 17 0.0171 bond_coeff @bond:cf-s harmonic 291.4 1.6800 # SOUECE3 1 bond_coeff @bond:cf-sx harmonic 193.9 1.8190 # SOURCE3_SOURCE5 25 0.0105 bond_coeff @bond:cf-sy harmonic 211.5 1.7880 # SOURCE3_SOURCE5 36 0.0177 bond_coeff @bond:cg-cg harmonic 421.8 1.3690 # SOURCE1_SOURCE5 62 0.0025 bond_coeff @bond:cg-ch harmonic 811.5 1.2060 # SOURCE1_SOURCE5 156 0.0023 bond_coeff @bond:cg-n1 harmonic 879.3 1.1570 # SOURCE1_SOURCE5 879 0.0015 bond_coeff @bond:cg-ne harmonic 435.4 1.3260 # SOURCE4_SOURCE5 68 0.0013 bond_coeff @bond:cg-pe harmonic 339.4 1.6210 # SOURCE3 11 0.2008 bond_coeff @bond:c-h4 harmonic 350.2 1.1120 # SOURCE4_SOURCE5 506 0.0025 bond_coeff @bond:c-h5 harmonic 361.8 1.1050 # SOURCE4_SOURCE5 163 0.0038 bond_coeff @bond:c-ha harmonic 368.8 1.1010 # SOURCE3 53 0.0102 bond_coeff @bond:ch-ch harmonic 421.8 1.3690 # SOURCE1_SOURCE5 62 0.0025 bond_coeff @bond:ch-n1 harmonic 879.3 1.1570 # SOURCE1_SOURCE5 879 0.0015 bond_coeff @bond:ch-nf harmonic 435.4 1.3260 # SOURCE4_SOURCE5 51 0.0014 bond_coeff @bond:ch-pf harmonic 339.4 1.6210 # SOURCE3 11 bond_coeff @bond:c-i harmonic 89.5 2.2090 # SOURCE3 4 0.0365 bond_coeff @bond:cl-cl harmonic 79.3 2.2670 # SOURCE1 2 0.0395 bond_coeff @bond:cl-cx harmonic 163.0 1.7880 # 5/2017 42 0.0071 bond_coeff @bond:cl-cy harmonic 160.2 1.7940 # 5/2017 26 0.0106 bond_coeff @bond:cl-n1 harmonic 217.6 1.6300 # SOUECE3 1 bond_coeff @bond:cl-n2 harmonic 123.8 1.8190 # SOURCE3 6 0.1020 bond_coeff @bond:cl-n3 harmonic 139.5 1.7770 # SOURCE4_SOURCE5 16 0.0044 bond_coeff @bond:cl-n harmonic 167.0 1.7160 # SOURCE4_SOURCE5 17 0.0049 bond_coeff @bond:cl-n4 harmonic 149.7 1.7530 # SOURCE3 4 0.0098 bond_coeff @bond:cl-na harmonic 118.4 1.8350 # SOURCE3 7 0.2083 bond_coeff @bond:cl-nh harmonic 145.4 1.7630 # SOURCE3 1 bond_coeff @bond:cl-no harmonic 116.7 1.8400 # SOURCE2 1 bond_coeff @bond:cl-o harmonic 331.0 1.4830 # SOURCE3 4 bond_coeff @bond:cl-oh harmonic 169.1 1.6900 # SOURCE2 1 bond_coeff @bond:cl-os harmonic 149.9 1.7300 # SOURCE3 4 bond_coeff @bond:cl-p2 harmonic 143.5 2.0700 # SOURCE3 6 0.0108 bond_coeff @bond:cl-p3 harmonic 167.8 2.0080 # SOURCE1 111 bond_coeff @bond:cl-p4 harmonic 167.8 2.0080 # SOURCE1 111 bond_coeff @bond:cl-p5 harmonic 167.8 2.0080 # SOURCE1 111 bond_coeff @bond:cl-pb harmonic 172.6 1.9970 # SOURCE1 46 bond_coeff @bond:cl-s harmonic 230.4 2.0720 # SOURCE1 6 bond_coeff @bond:cl-s2 harmonic 185.6 2.1610 # SOURCE2 1 bond_coeff @bond:cl-s4 harmonic 230.4 2.0720 # SOURCE1 6 bond_coeff @bond:cl-s6 harmonic 230.4 2.0720 # SOURCE1 6 bond_coeff @bond:cl-sh harmonic 230.4 2.0720 # SOURCE1 6 bond_coeff @bond:cl-ss harmonic 230.4 2.0720 # SOURCE1 6 bond_coeff @bond:cl-sx harmonic 230.4 2.0720 # SOURCE1 6 bond_coeff @bond:cl-sy harmonic 230.4 2.0720 # SOURCE1 6 bond_coeff @bond:c-n2 harmonic 306.3 1.4200 # SOUECE3 1 bond_coeff @bond:c-n4 harmonic 197.9 1.5460 # SOURCE3 4 0.0388 bond_coeff @bond:c-n harmonic 356.2 1.3790 # SOURCE1_SOURCE5 9463 0.0137 bond_coeff @bond:c-nc harmonic 346.0 1.3870 # CORR_SOURCE5 179 0.0121 bond_coeff @bond:c-nd harmonic 346.0 1.3870 # CORR_SOURCE5 179 0.0121 bond_coeff @bond:c-ne harmonic 340.7 1.3910 # CORR_SOURCE5 87 0.0140 bond_coeff @bond:c-nf harmonic 340.7 1.3910 # CORR_SOURCE5 87 0.0140 bond_coeff @bond:c-no harmonic 201.9 1.5400 # SOUECE3 1 bond_coeff @bond:c-o harmonic 652.6 1.2180 # SOURCE1_SOURCE5 27083 0.0110 bond_coeff @bond:c-oh harmonic 383.1 1.3510 # SOURCE1_SOURCE5 3610 0.0055 bond_coeff @bond:c-os harmonic 372.9 1.3580 # SOURCE1_SOURCE5 5555 0.0163 bond_coeff @bond:c-p2 harmonic 150.0 1.9000 # SOUECE3 1 bond_coeff @bond:c-p3 harmonic 157.1 1.8830 # SOURCE3 6 0.0129 bond_coeff @bond:c-p4 harmonic 158.4 1.8800 # SOUECE3 1 bond_coeff @bond:c-p5 harmonic 157.6 1.8820 # SOURCE4_SOURCE5 25 0.0081 bond_coeff @bond:cp-cp harmonic 277.6 1.4850 # SOURCE1_SOURCE5 728 0.0059 bond_coeff @bond:cp-cq harmonic 309.6 1.4540 # SOURCE4_SOURCE5 34 0.0159 bond_coeff @bond:c-pe harmonic 145.7 1.9110 # SOURCE3 3 0.0025 bond_coeff @bond:c-pf harmonic 145.7 1.9110 # SOURCE3 3 bond_coeff @bond:cp-na harmonic 349.5 1.3840 # SOURCE4 7 0.0181 bond_coeff @bond:cp-nb harmonic 414.7 1.3390 # SOURCE4_SOURCE5 190 0.0068 bond_coeff @bond:c-px harmonic 148.4 1.9040 # SOURCE3 1 bond_coeff @bond:c-py harmonic 164.2 1.8670 # SOURCE3_SOURCE5 17 0.0103 bond_coeff @bond:cq-cq harmonic 277.6 1.4850 # SOURCE1_SOURCE5 728 0.0059 bond_coeff @bond:c-s harmonic 298.4 1.6720 # SOURCE1_SOURCE5 875 0.0114 bond_coeff @bond:c-s4 harmonic 168.0 1.8700 # SOUECE3 1 bond_coeff @bond:c-s6 harmonic 168.0 1.8700 # SOUECE3 1 bond_coeff @bond:c-sh harmonic 206.1 1.7970 # SOURCE3_SOURCE5 39 0.0097 bond_coeff @bond:c-ss harmonic 204.4 1.8000 # SOURCE1_SOURCE5 249 0.0157 bond_coeff @bond:c-sx harmonic 161.2 1.8850 # SOURCE3 5 0.0088 bond_coeff @bond:c-sy harmonic 170.3 1.8650 # SOURCE3 5 0.0085 bond_coeff @bond:cu-cu harmonic 550.8 1.3000 # 5/2017 2 0.0001 bond_coeff @bond:cu-cx harmonic 292.9 1.4700 # 5/2017 31 0.0066 bond_coeff @bond:cu-ha harmonic 409.1 1.0790 # 5/2017 1 bond_coeff @bond:cv-cv harmonic 469.6 1.3410 # 5/2017 3 0.0026 bond_coeff @bond:cv-cy harmonic 245.8 1.5210 # 5/2017 19 0.0057 bond_coeff @bond:cv-ha harmonic 392.0 1.0880 # 5/2017 3 0.0001 bond_coeff @bond:cv-cx harmonic 259.5 1.5050 # 5/2017 2 0.0002 bond_coeff @bond:cx-cx harmonic 256.9 1.5080 # 5/2017 1577 0.0100 bond_coeff @bond:cx-cy harmonic 240.1 1.5280 # 5/2017 3 0.0083 bond_coeff @bond:cx-f harmonic 337.9 1.3610 # 5/2017 7 0.0043 bond_coeff @bond:cx-h1 harmonic 390.2 1.0890 # 5/2017 1132 0.0013 bond_coeff @bond:cx-h2 harmonic 393.9 1.0870 # 5/2017 5 0.0014 bond_coeff @bond:cx-hc harmonic 393.9 1.0870 # 5/2017 1658 0.0009 bond_coeff @bond:cx-hx harmonic 397.6 1.0850 # 5/2017 14 0.0002 bond_coeff @bond:cx-n2 harmonic 273.1 1.4520 # 5/2017 3 0.0065 bond_coeff @bond:cx-n3 harmonic 282.0 1.4430 # 5/2017 23 0.0030 bond_coeff @bond:cx-n harmonic 291.2 1.4340 # 5/2017 15 0.0035 bond_coeff @bond:cx-na harmonic 264.6 1.4610 # 5/2017 38 0.0029 bond_coeff @bond:cx-nh harmonic 291.2 1.4340 # 5/2017 16 0.0017 bond_coeff @bond:cx-oh harmonic 322.9 1.3970 # 5/2017 3 0.0035 bond_coeff @bond:cx-os harmonic 313.6 1.4050 # 5/2017 13 0.0116 bond_coeff @bond:cx-p3 harmonic 146.0 1.9100 # 5/2017 1 bond_coeff @bond:cx-s4 harmonic 162.6 1.8820 # 5/2017 2 0.0203 bond_coeff @bond:cx-s6 harmonic 178.0 1.8490 # 5/2017 2 0.0016 bond_coeff @bond:cx-ss harmonic 184.6 1.8360 # 5/2017 5 0.0011 bond_coeff @bond:cy-cy harmonic 217.2 1.5580 # 5/2017 923 0.0062 bond_coeff @bond:cy-f harmonic 343.0 1.3570 # 5/2017 28 0.0109 bond_coeff @bond:cy-h1 harmonic 379.3 1.0950 # 5/2017 460 0.0018 bond_coeff @bond:cy-h2 harmonic 382.9 1.0930 # 5/2017 130 0.0016 bond_coeff @bond:cy-hc harmonic 379.3 1.0950 # 5/2017 777 0.0011 bond_coeff @bond:cy-n harmonic 292.3 1.4330 # 5/2017 107 0.0073 bond_coeff @bond:cy-n3 harmonic 268.4 1.4570 # 5/2017 20 0.0060 bond_coeff @bond:cy-oh harmonic 305.7 1.4120 # 5/2017 13 0.0082 bond_coeff @bond:cy-os harmonic 294.8 1.4220 # 5/2017 28 0.0080 bond_coeff @bond:cy-s6 harmonic 177.1 1.8510 # 5/2017 30 0.0135 bond_coeff @bond:cy-ss harmonic 177.6 1.8500 # 5/2017 100 0.0087 bond_coeff @bond:cz-nh harmonic 414.2 1.3390 # SOURCE4_SOURCE5 85 0.0046 bond_coeff @bond:f-n1 harmonic 167.3 1.4100 # SOUECE3 1 bond_coeff @bond:f-n2 harmonic 148.0 1.4440 # SOURCE3 5 0.0377 bond_coeff @bond:f-n3 harmonic 169.8 1.4060 # SOURCE1 9 bond_coeff @bond:f-n harmonic 175.5 1.3970 # SOURCE3 3 0.0112 bond_coeff @bond:f-n4 harmonic 246.1 1.3080 # SOURCE3 2 bond_coeff @bond:f-na harmonic 166.7 1.4110 # SOURCE3 7 0.0611 bond_coeff @bond:f-nh harmonic 157.9 1.4260 # SOURCE3 3 0.0085 bond_coeff @bond:f-no harmonic 136.5 1.4670 # SOURCE2 1 bond_coeff @bond:f-o harmonic 198.1 1.3300 # SOUECE3 1 bond_coeff @bond:f-oh harmonic 129.8 1.4440 # SOURCE3 1 bond_coeff @bond:f-os harmonic 139.9 1.4230 # SOURCE3 2 bond_coeff @bond:f-p2 harmonic 522.3 1.5360 # SOURCE3 7 0.2054 bond_coeff @bond:f-p3 harmonic 454.7 1.5780 # SOURCE2 8 0.0103 bond_coeff @bond:f-p4 harmonic 437.3 1.5900 # SOUECE3 1 bond_coeff @bond:f-p5 harmonic 442.7 1.5860 # SOURCE1_SOURCE5 18 0.0161 bond_coeff @bond:f-s2 harmonic 363.5 1.6430 # SOURCE2 1 bond_coeff @bond:f-s harmonic 344.7 1.6600 # SOUECE3 1 bond_coeff @bond:f-s4 harmonic 428.8 1.5910 # SOURCE2 4 0.0065 bond_coeff @bond:f-s6 harmonic 400.9 1.6120 # SOURCE2_SOURCE5 15 0.0133 bond_coeff @bond:f-sh harmonic 356.7 1.6490 # SOURCE3 1 bond_coeff @bond:f-ss harmonic 373.9 1.6340 # SOURCE3 3 0.0156 bond_coeff @bond:hn-n1 harmonic 605.5 0.9860 # SOURCE2 1 bond_coeff @bond:hn-n2 harmonic 501.1 1.0230 # SOURCE3_SOURCE5 732 0.0030 bond_coeff @bond:hn-n3 harmonic 511.3 1.0190 # SOURCE3_SOURCE5 5944 0.0012 bond_coeff @bond:hn-n harmonic 527.3 1.0130 # SOURCE3_SOURCE5 7593 0.0034 bond_coeff @bond:hn-n4 harmonic 482.9 1.0300 # SOURCE3_SOURCE5 756 0.0122 bond_coeff @bond:hn-na harmonic 535.1 1.0100 # SOURCE3_SOURCE5 1755 0.0019 bond_coeff @bond:hn-nh harmonic 529.5 1.0120 # SOURCE3_SOURCE5 7230 0.0022 bond_coeff @bond:hn-no harmonic 501.1 1.0230 # SOURCE3 1 bond_coeff @bond:ho-o harmonic 540.3 0.9810 # SOURCE3 1 bond_coeff @bond:ho-oh harmonic 563.5 0.9730 # SOURCE3_SOURCE5 21237 0.0034 bond_coeff @bond:hp-p2 harmonic 266.5 1.3360 # SOURCE3 87 0.1706 bond_coeff @bond:hp-p3 harmonic 200.6 1.4120 # SOURCE3_SOURCE5 123 0.0510 bond_coeff @bond:hp-p4 harmonic 253.6 1.3490 # SOURCE3 17 0.1577 bond_coeff @bond:hp-p5 harmonic 196.4 1.4180 # SOURCE3_SOURCE5 31 0.0077 bond_coeff @bond:hs-s harmonic 288.3 1.3530 # SOURCE3 1 bond_coeff @bond:hs-s4 harmonic 265.3 1.3750 # SOURCE3 5 0.0004 bond_coeff @bond:hs-s6 harmonic 281.8 1.3590 # SOURCE3 5 0.0015 bond_coeff @bond:hs-sh harmonic 294.6 1.3470 # SOURCE3_SOURCE5 477 0.0118 bond_coeff @bond:i-i harmonic 50.3 2.9170 # SOURCE1 1 bond_coeff @bond:i-n1 harmonic 105.5 2.0600 # SOUECE3 1 bond_coeff @bond:i-n2 harmonic 59.4 2.3040 # SOURCE3 6 0.1186 bond_coeff @bond:i-n harmonic 96.0 2.0980 # SOURCE3 5 0.0156 bond_coeff @bond:i-n3 harmonic 78.0 2.1850 # SOURCE3 3 0.0437 bond_coeff @bond:i-n4 harmonic 83.7 2.1550 # SOURCE3 3 0.0168 bond_coeff @bond:i-na harmonic 89.1 2.1290 # SOURCE3 8 0.1276 bond_coeff @bond:i-nh harmonic 84.7 2.1500 # SOURCE3 1 bond_coeff @bond:i-no harmonic 70.0 2.2310 # SOURCE3 1 bond_coeff @bond:i-o harmonic 106.3 1.9800 # SOUECE3 1 bond_coeff @bond:i-oh harmonic 78.4 2.1010 # SOURCE3 2 bond_coeff @bond:i-os harmonic 73.2 2.1290 # SOURCE3 3 0.0146 bond_coeff @bond:i-p2 harmonic 66.3 2.6430 # SOURCE3 6 0.0297 bond_coeff @bond:i-p3 harmonic 77.2 2.5660 # SOURCE3 3 0.0016 bond_coeff @bond:i-p4 harmonic 120.8 2.3520 # SOURCE3 4 0.2600 bond_coeff @bond:i-p5 harmonic 72.7 2.5960 # SOURCE3 3 0.0143 bond_coeff @bond:i-s harmonic 115.8 2.4300 # SOUECE3 1 bond_coeff @bond:i-s4 harmonic 49.2 2.8700 # SOUECE3 1 bond_coeff @bond:i-s6 harmonic 49.2 2.8700 # SOURCE3 1 bond_coeff @bond:i-sh harmonic 88.6 2.5600 # SOUECE3 1 bond_coeff @bond:i-ss harmonic 86.6 2.5710 # SOURCE3 3 0.0065 bond_coeff @bond:n1-n1 harmonic 751.0 1.1350 # SOURCE1_SOURCE5 78 0.0044 bond_coeff @bond:n1-n2 harmonic 494.9 1.2300 # SOURCE1_SOURCE5 36 0.0029 bond_coeff @bond:n1-n3 harmonic 307.2 1.3500 # SOUECE3 1 bond_coeff @bond:n1-n4 harmonic 295.8 1.3600 # SOUECE3 1 bond_coeff @bond:n1-na harmonic 307.2 1.3500 # SOUECE3 1 bond_coeff @bond:n1-nc harmonic 525.7 1.2160 # SOURCE1 38 bond_coeff @bond:n1-nd harmonic 525.7 1.2160 # SOURCE1 38 bond_coeff @bond:n1-ne harmonic 452.5 1.2520 # SOURCE2 1 bond_coeff @bond:n1-nf harmonic 452.5 1.2520 # SOURCE2 1 bond_coeff @bond:n1-nh harmonic 319.2 1.3400 # SOUECE3 1 bond_coeff @bond:n1-no harmonic 254.8 1.4000 # SOUECE3 1 bond_coeff @bond:n1-o harmonic 298.4 1.2770 # SOURCE3 5 0.0438 bond_coeff @bond:n1-oh harmonic 272.2 1.3000 # SOUECE3 1 bond_coeff @bond:n1-os harmonic 261.7 1.3100 # SOUECE3 1 bond_coeff @bond:n1-p2 harmonic 268.9 1.6780 # SOURCE3 2 0.0282 bond_coeff @bond:n1-p3 harmonic 284.3 1.6600 # SOUECE3 1 bond_coeff @bond:n1-p4 harmonic 267.3 1.6800 # SOURCE3 0 bond_coeff @bond:n1-p5 harmonic 377.4 1.5710 # SOURCE1 132 bond_coeff @bond:n1-s2 harmonic 681.1 1.4490 # SOURCE2 2 0.0010 bond_coeff @bond:n1-s harmonic 339.7 1.6590 # SOURCE3 6 0.0789 bond_coeff @bond:n1-s4 harmonic 349.3 1.6500 # SOUECE3 1 bond_coeff @bond:n1-s6 harmonic 766.7 1.4160 # SOURCE2 2 bond_coeff @bond:n1-sh harmonic 396.3 1.6100 # SOUECE3 1 bond_coeff @bond:n1-ss harmonic 396.3 1.6100 # SOUECE3 1 bond_coeff @bond:n2-n2 harmonic 426.0 1.2670 # SOURCE3_SOURCE5 40 0.0268 bond_coeff @bond:n2-n3 harmonic 333.0 1.3290 # SOURCE2 1 bond_coeff @bond:n2-n4 harmonic 100.1 1.6790 # SOURCE3 7 0.3138 bond_coeff @bond:n2-na harmonic 287.4 1.3680 # SOURCE4_SOURCE5 49 0.0087 bond_coeff @bond:n2-nc harmonic 447.0 1.2550 # SOURCE1 13 bond_coeff @bond:n2-nd harmonic 447.0 1.2550 # SOURCE1 13 bond_coeff @bond:n2-ne harmonic 418.1 1.2710 # SOURCE3_SOURCE5 57 0.0194 bond_coeff @bond:n2-nf harmonic 418.1 1.2710 # SOURCE3_SOURCE5 27 0.0074 bond_coeff @bond:n2-nh harmonic 304.4 1.3520 # SOURCE3_SOURCE5 210 0.0159 bond_coeff @bond:n2-no harmonic 224.8 1.4350 # SOURCE3_SOURCE5 15 0.0628 bond_coeff @bond:n2-o harmonic 381.8 1.2170 # SOURCE3_SOURCE5 112 0.0102 bond_coeff @bond:n2-oh harmonic 192.1 1.3910 # SOURCE1_SOURCE5 149 0.0171 bond_coeff @bond:n2-os harmonic 185.0 1.4010 # SOURCE3_SOURCE5 108 0.0101 bond_coeff @bond:n2-p2 harmonic 338.0 1.6050 # SOURCE3 35 0.0737 bond_coeff @bond:n2-p3 harmonic 208.0 1.7640 # SOURCE3 7 0.0374 bond_coeff @bond:n2-p4 harmonic 234.1 1.7240 # SOUECE3 1 bond_coeff @bond:n2-p5 harmonic 344.6 1.5990 # SOURCE1 7 bond_coeff @bond:n2-pe harmonic 418.1 1.5400 # SOURCE3 20 0.1392 bond_coeff @bond:n2-pf harmonic 418.1 1.5400 # SOURCE3 20 bond_coeff @bond:n2-s2 harmonic 491.3 1.5440 # SOURCE2_SOURCE5 11 0.0086 bond_coeff @bond:n2-s4 harmonic 396.3 1.6100 # SOUECE3 1 bond_coeff @bond:n2-s harmonic 496.4 1.5410 # SOURCE1 37 bond_coeff @bond:n2-s6 harmonic 475.7 1.5540 # SOURCE4_SOURCE5 16 0.0041 bond_coeff @bond:n2-sh harmonic 267.4 1.7380 # SOURCE3 5 0.0511 bond_coeff @bond:n2-ss harmonic 342.9 1.6560 # SOURCE1 36 bond_coeff @bond:n3-n3 harmonic 219.3 1.4420 # SOURCE1_SOURCE5 48 0.0063 bond_coeff @bond:n3-n4 harmonic 228.5 1.4300 # SOURCE1_SOURCE5 9 0.0040 bond_coeff @bond:n3-na harmonic 236.9 1.4200 # SOURCE1 68 bond_coeff @bond:n3-nh harmonic 240.7 1.4160 # SOURCE1_SOURCE5 66 0.0085 bond_coeff @bond:n3-no harmonic 256.9 1.3980 # SOURCE3_SOURCE5 19 0.0132 bond_coeff @bond:n3-o harmonic 269.0 1.3030 # SOURCE3 4 0.1217 bond_coeff @bond:n3-oh harmonic 176.2 1.4150 # SOURCE1_SOURCE5 17 0.0055 bond_coeff @bond:n3-os harmonic 160.6 1.4410 # SOURCE1_SOURCE5 84 0.0191 bond_coeff @bond:n3-p2 harmonic 275.6 1.6700 # SOUECE3 1 bond_coeff @bond:n3-p3 harmonic 229.9 1.7300 # SOURCE1 40 bond_coeff @bond:n3-p4 harmonic 253.8 1.6970 # SOURCE1 88 bond_coeff @bond:n3-p5 harmonic 276.0 1.6700 # SOURCE1_SOURCE5 680 0.0109 bond_coeff @bond:n3-py harmonic 256.2 1.6940 # SOURCE4_SOURCE5 16 0.0080 bond_coeff @bond:n3-s harmonic 228.5 1.7920 # SOURCE3 3 0.0178 bond_coeff @bond:n3-s4 harmonic 254.8 1.7540 # SOURCE3_SOURCE5 15 0.0416 bond_coeff @bond:n3-s6 harmonic 326.0 1.6720 # SOURCE1_SOURCE5 243 0.0144 bond_coeff @bond:n3-sh harmonic 266.7 1.7390 # SOURCE3 3 0.0154 bond_coeff @bond:n3-ss harmonic 279.1 1.7240 # SOURCE3_SOURCE5 25 0.0197 bond_coeff @bond:n3-sy harmonic 303.1 1.6960 # SOURCE4_SOURCE5 511 0.0083 bond_coeff @bond:n4-n4 harmonic 188.9 1.4840 # SOURCE3 4 0.0089 bond_coeff @bond:n4-na harmonic 224.4 1.4350 # SOURCE3 9 0.0390 bond_coeff @bond:n4-nh harmonic 201.1 1.4660 # SOURCE3 5 0.0108 bond_coeff @bond:n4-no harmonic 191.5 1.4800 # SOUECE3 1 bond_coeff @bond:n4-o harmonic 215.1 1.3610 # SOURCE3 3 0.0041 bond_coeff @bond:n4-oh harmonic 186.0 1.4000 # SOURCE3 3 0.0115 bond_coeff @bond:n4-os harmonic 172.3 1.4210 # SOURCE3 5 0.0249 bond_coeff @bond:n4-p2 harmonic 126.9 1.9420 # SOURCE3 10 0.0643 bond_coeff @bond:n4-p3 harmonic 149.9 1.8800 # SOURCE3 5 0.0146 bond_coeff @bond:n4-p4 harmonic 128.3 1.9380 # SOURCE3 1 bond_coeff @bond:n4-p5 harmonic 172.2 1.8300 # SOURCE3 5 0.0087 bond_coeff @bond:n4-py harmonic 141.2 1.9020 # SOURCE3 4 bond_coeff @bond:n4-s harmonic 204.0 1.8320 # SOURCE3 3 0.0004 bond_coeff @bond:n4-s4 harmonic 139.7 1.9720 # SOURCE3 3 0.0198 bond_coeff @bond:n4-s6 harmonic 162.9 1.9140 # SOURCE3 5 0.0432 bond_coeff @bond:n4-sh harmonic 216.5 1.8110 # SOURCE3 3 0.0027 bond_coeff @bond:n4-ss harmonic 215.9 1.8120 # SOURCE3 5 0.0064 bond_coeff @bond:na-na harmonic 253.9 1.4010 # SOURCE1 40 bond_coeff @bond:na-nb harmonic 310.5 1.3470 # SOURCE4_SOURCE5 26 0.0093 bond_coeff @bond:na-nc harmonic 300.5 1.3560 # SOURCE3_SOURCE5 899 0.0083 bond_coeff @bond:na-nd harmonic 302.4 1.3540 # SOURCE3_SOURCE5 362 0.0113 bond_coeff @bond:na-nh harmonic 254.8 1.4000 # SOURCE1_SOURCE5 20 0.0066 bond_coeff @bond:na-no harmonic 224.8 1.4350 # SOURCE3_SOURCE5 16 0.0192 bond_coeff @bond:na-o harmonic 347.9 1.2390 # SOURCE1_SOURCE5 93 0.0208 bond_coeff @bond:na-oh harmonic 191.2 1.3930 # SOURCE3_SOURCE5 18 0.0144 bond_coeff @bond:na-os harmonic 158.7 1.4440 # SOURCE3 45 0.0423 bond_coeff @bond:na-p2 harmonic 217.3 1.7490 # SOURCE3 11 0.0192 bond_coeff @bond:na-p3 harmonic 209.2 1.7620 # SOURCE3 8 0.0113 bond_coeff @bond:na-p4 harmonic 386.1 1.5640 # SOURCE3 5 0.2161 bond_coeff @bond:na-p5 harmonic 240.4 1.7150 # SOURCE3 11 0.0238 bond_coeff @bond:na-pc harmonic 228.5 1.7320 # SOURCE3 81 0.0207 bond_coeff @bond:na-pd harmonic 228.5 1.7320 # SOURCE3 81 bond_coeff @bond:na-py harmonic 242.6 1.7120 # SOURCE3 2 bond_coeff @bond:na-s harmonic 247.1 1.7650 # SOURCE3 8 0.0095 bond_coeff @bond:na-s4 harmonic 227.9 1.7930 # SOURCE3 10 0.0421 bond_coeff @bond:na-s6 harmonic 279.9 1.7230 # SOURCE3_SOURCE5 15 0.0153 bond_coeff @bond:na-sh harmonic 281.3 1.7210 # SOURCE3 9 0.0113 bond_coeff @bond:na-ss harmonic 271.9 1.7320 # SOURCE3_SOURCE5 50 0.0325 bond_coeff @bond:na-sy harmonic 276.3 1.7270 # SOURCE3 1 bond_coeff @bond:nb-nb harmonic 327.2 1.3330 # SOURCE1_SOURCE5 98 0.0106 bond_coeff @bond:nb-pb harmonic 358.2 1.5870 # SOURCE1 162 0.0091 bond_coeff @bond:nc-nc harmonic 290.7 1.3650 # SOURCE3_SOURCE5 271 0.0065 bond_coeff @bond:nc-nd harmonic 374.7 1.2990 # SOURCE3_SOURCE5 185 0.0074 bond_coeff @bond:nc-os harmonic 185.1 1.4010 # SOURCE1_SOURCE5 243 0.0096 bond_coeff @bond:nc-ss harmonic 376.6 1.6260 # SOURCE1_SOURCE5 114 0.0148 bond_coeff @bond:nc-sy harmonic 473.8 1.5550 # SOURCE3 2 bond_coeff @bond:nd-nd harmonic 290.7 1.3650 # SOURCE3_SOURCE5 271 0.0065 bond_coeff @bond:nd-os harmonic 185.1 1.4010 # SOURCE1_SOURCE5 243 0.0096 bond_coeff @bond:nd-ss harmonic 376.6 1.6260 # SOURCE1_SOURCE5 114 0.0148 bond_coeff @bond:nd-sy harmonic 473.8 1.5550 # SOURCE3 2 bond_coeff @bond:ne-ne harmonic 235.0 1.4220 # SOURCE3_SOURCE5 47 0.0776 bond_coeff @bond:ne-nf harmonic 432.3 1.2630 # SOURCE4_SOURCE5 78 0.0037 bond_coeff @bond:ne-o harmonic 360.8 1.2310 # SOURCE3_SOURCE5 55 0.0223 bond_coeff @bond:ne-p2 harmonic 387.4 1.5630 # SOURCE3 14 0.1325 bond_coeff @bond:ne-pe harmonic 242.6 1.7120 # SOURCE3 28 0.1076 bond_coeff @bond:ne-px harmonic 250.0 1.7020 # SOURCE3 11 0.0883 bond_coeff @bond:ne-py harmonic 338.1 1.6050 # SOURCE4_SOURCE5 94 0.0111 bond_coeff @bond:ne-s harmonic 503.0 1.5370 # SOURCE3 22 0.1708 bond_coeff @bond:ne-sx harmonic 200.6 1.8380 # SOURCE3 7 0.1060 bond_coeff @bond:ne-sy harmonic 326.0 1.6720 # SOURCE3_SOURCE5 49 0.0285 bond_coeff @bond:nf-nf harmonic 235.0 1.4220 # SOURCE3_SOURCE5 28 0.0146 bond_coeff @bond:nf-o harmonic 360.8 1.2310 # SOURCE3_SOURCE5 15 0.0138 bond_coeff @bond:nf-p2 harmonic 387.4 1.5630 # SOURCE3 14 bond_coeff @bond:nf-pf harmonic 242.6 1.7120 # SOURCE3 28 bond_coeff @bond:nf-px harmonic 250.0 1.7020 # SOURCE3 11 bond_coeff @bond:nf-py harmonic 338.1 1.6050 # SOURCE4_SOURCE5 84 0.0113 bond_coeff @bond:nf-s harmonic 503.0 1.5370 # SOURCE3 22 bond_coeff @bond:nf-sx harmonic 200.6 1.8380 # SOURCE3 7 bond_coeff @bond:nf-sy harmonic 326.0 1.6720 # SOURCE3_SOURCE5 42 0.0197 bond_coeff @bond:nh-nh harmonic 252.8 1.4020 # SOURCE1_SOURCE5 8 0.0109 bond_coeff @bond:nh-no harmonic 267.9 1.3860 # SOURCE4_SOURCE5 22 0.0046 bond_coeff @bond:nh-o harmonic 316.1 1.2630 # SOURCE3_SOURCE5 18 0.0143 bond_coeff @bond:nh-oh harmonic 175.3 1.4160 # SOURCE4_SOURCE5 63 0.0072 bond_coeff @bond:nh-os harmonic 175.9 1.4150 # SOURCE4_SOURCE5 26 0.0063 bond_coeff @bond:nh-p2 harmonic 268.1 1.6790 # SOURCE3 17 0.0872 bond_coeff @bond:nh-p3 harmonic 229.9 1.7300 # SOURCE3 3 0.0016 bond_coeff @bond:nh-p4 harmonic 247.0 1.7060 # SOURCE3 3 0.0008 bond_coeff @bond:nh-p5 harmonic 274.8 1.6710 # SOURCE3 3 0.0007 bond_coeff @bond:nh-s harmonic 233.8 1.7840 # SOURCE3 3 0.0076 bond_coeff @bond:nh-s4 harmonic 258.9 1.7490 # SOURCE3 3 0.0203 bond_coeff @bond:nh-s6 harmonic 301.9 1.6980 # SOURCE4_SOURCE5 93 0.0076 bond_coeff @bond:nh-sh harmonic 292.5 1.7080 # SOURCE3 1 bond_coeff @bond:nh-ss harmonic 291.5 1.7090 # SOURCE1_SOURCE5 58 0.0020 bond_coeff @bond:nh-sy harmonic 287.2 1.7140 # SOURCE4_SOURCE5 239 0.0099 bond_coeff @bond:n-n1 harmonic 319.2 1.3400 # SOUECE3 1 bond_coeff @bond:n-n2 harmonic 295.3 1.3600 # SOURCE3_SOURCE5 272 0.0114 bond_coeff @bond:n-n3 harmonic 250.9 1.4040 # SOURCE3_SOURCE5 87 0.0076 bond_coeff @bond:n-n4 harmonic 226.9 1.4320 # SOURCE3 5 0.0098 bond_coeff @bond:n-n harmonic 250.8 1.4040 # SOURCE3_SOURCE5 47 0.0125 bond_coeff @bond:n-na harmonic 248.3 1.4070 # SOURCE3_SOURCE5 56 0.0060 bond_coeff @bond:n-nc harmonic 295.9 1.3600 # CORR_SOURCE5 121 0.0130 bond_coeff @bond:n-nd harmonic 295.9 1.3600 # CORR_SOURCE5 121 0.0130 bond_coeff @bond:n-nh harmonic 253.3 1.4020 # SOURCE4_SOURCE5 51 0.0075 bond_coeff @bond:n-no harmonic 208.3 1.4560 # SOURCE3 4 0.0327 bond_coeff @bond:n-o harmonic 342.8 1.2430 # SOURCE3_SOURCE5 16 0.0255 bond_coeff @bond:n-oh harmonic 181.8 1.4060 # SOURCE3_SOURCE5 119 0.0062 bond_coeff @bond:no-no harmonic 65.4 1.8240 # SOURCE3 1 bond_coeff @bond:no-o harmonic 367.9 1.2260 # SOURCE1_SOURCE5 4403 0.0099 bond_coeff @bond:no-oh harmonic 182.0 1.4060 # SOURCE2 1 bond_coeff @bond:no-os harmonic 172.2 1.4210 # SOURCE4_SOURCE5 138 0.0070 bond_coeff @bond:no-p2 harmonic 224.5 1.7380 # SOURCE3 10 0.2231 bond_coeff @bond:no-p3 harmonic 165.6 1.8440 # SOURCE3 3 0.0005 bond_coeff @bond:no-p4 harmonic 154.1 1.8700 # SOURCE3 3 0.0006 bond_coeff @bond:no-p5 harmonic 170.3 1.8340 # SOURCE3 4 0.0020 bond_coeff @bond:no-s harmonic 264.3 1.7420 # SOURCE3 2 bond_coeff @bond:n-os harmonic 180.0 1.4090 # SOURCE4_SOURCE5 73 0.0121 bond_coeff @bond:no-s4 harmonic 131.3 1.9960 # SOURCE3 3 0.0313 bond_coeff @bond:no-s6 harmonic 138.3 1.9760 # SOURCE3 3 0.0520 bond_coeff @bond:no-sh harmonic 220.8 1.8040 # SOURCE3 1 bond_coeff @bond:no-ss harmonic 206.3 1.8280 # SOURCE3 3 0.0244 bond_coeff @bond:n-p2 harmonic 227.9 1.7330 # SOURCE3 8 0.0217 bond_coeff @bond:n-p3 harmonic 204.4 1.7700 # SOURCE3 9 0.0118 bond_coeff @bond:n-p4 harmonic 227.2 1.7340 # SOURCE3 1 bond_coeff @bond:n-p5 harmonic 238.9 1.7170 # SOURCE4_SOURCE5 25 0.0133 bond_coeff @bond:n-pc harmonic 223.2 1.7400 # SOURCE3 3 0.0010 bond_coeff @bond:n-pd harmonic 223.2 1.7400 # SOURCE3 3 bond_coeff @bond:n-s harmonic 245.6 1.7670 # SOURCE3 3 0.0011 bond_coeff @bond:n-s4 harmonic 244.9 1.7680 # SOURCE3_SOURCE5 9 0.0163 bond_coeff @bond:n-s6 harmonic 283.3 1.7190 # SOURCE4_SOURCE5 45 0.0154 bond_coeff @bond:n-sh harmonic 275.5 1.7280 # SOURCE3 4 0.0128 bond_coeff @bond:n-ss harmonic 277.2 1.7260 # SOURCE3_SOURCE5 22 0.0103 bond_coeff @bond:n-sy harmonic 285.3 1.7160 # SOURCE4_SOURCE5 126 0.0086 bond_coeff @bond:oh-oh harmonic 123.1 1.4690 # SOURCE3 1 bond_coeff @bond:oh-os harmonic 129.1 1.4560 # SOURCE4_SOURCE5 49 0.0046 bond_coeff @bond:oh-p2 harmonic 329.9 1.6300 # SOURCE3 8 0.0916 bond_coeff @bond:oh-p3 harmonic 285.0 1.6770 # SOURCE3 3 0.0148 bond_coeff @bond:oh-p4 harmonic 318.7 1.6410 # SOURCE3 4 0.0092 bond_coeff @bond:oh-p5 harmonic 346.0 1.6150 # SOURCE3_SOURCE5 1121 0.0129 bond_coeff @bond:oh-py harmonic 344.6 1.6160 # SOURCE3_SOURCE5 112 0.0110 bond_coeff @bond:oh-s harmonic 219.8 1.8120 # SOURCE3 2 bond_coeff @bond:oh-s4 harmonic 309.0 1.6960 # SOURCE4_SOURCE5 29 0.0100 bond_coeff @bond:oh-s6 harmonic 373.3 1.6350 # SOURCE3_SOURCE5 193 0.0162 bond_coeff @bond:oh-sh harmonic 312.6 1.6920 # SOURCE3 2 0.0003 bond_coeff @bond:oh-ss harmonic 316.4 1.6880 # SOURCE3_SOURCE5 12 0.0167 bond_coeff @bond:oh-sy harmonic 356.0 1.6500 # SOURCE4_SOURCE5 123 0.0037 bond_coeff @bond:o-o harmonic 141.4 1.4300 # SOURCE3 2 0.0500 bond_coeff @bond:o-oh harmonic 104.4 1.5170 # SOURCE3 2 bond_coeff @bond:o-os harmonic 109.1 1.5040 # SOURCE3 3 0.0117 bond_coeff @bond:o-p2 harmonic 492.0 1.5080 # SOURCE3 17 0.0306 bond_coeff @bond:o-p3 harmonic 480.5 1.5150 # SOURCE3 35 0.0297 bond_coeff @bond:o-p4 harmonic 499.0 1.5040 # SOURCE3_SOURCE5 60 0.0565 bond_coeff @bond:o-p5 harmonic 529.5 1.4870 # SOURCE1_SOURCE5 1318 0.0133 bond_coeff @bond:o-pe harmonic 470.8 1.5210 # SOURCE3 20 0.0171 bond_coeff @bond:o-pf harmonic 470.8 1.5210 # SOURCE3 20 bond_coeff @bond:o-px harmonic 499.7 1.5040 # SOURCE3_SOURCE5 45 0.0136 bond_coeff @bond:o-py harmonic 527.9 1.4880 # SOURCE3_SOURCE5 119 0.0072 bond_coeff @bond:o-s harmonic 226.1 1.8020 # SOURCE3 2 bond_coeff @bond:o-s2 harmonic 418.0 1.5990 # SOURCE3 3 0.0707 bond_coeff @bond:o-s4 harmonic 572.3 1.5040 # SOURCE1_SOURCE5 137 0.0127 bond_coeff @bond:o-s6 harmonic 683.0 1.4530 # SOURCE1_SOURCE5 2456 0.0105 bond_coeff @bond:o-sh harmonic 410.0 1.6050 # SOURCE3 2 bond_coeff @bond:os-os harmonic 124.7 1.4650 # SOURCE1_SOURCE5 69 0.0090 bond_coeff @bond:os-p2 harmonic 396.1 1.5730 # SOURCE1 16 bond_coeff @bond:os-p3 harmonic 287.3 1.6740 # SOURCE3_SOURCE5 22 0.0105 bond_coeff @bond:os-p4 harmonic 323.7 1.6360 # SOURCE3 4 0.0057 bond_coeff @bond:os-p5 harmonic 346.2 1.6150 # SOURCE1_SOURCE5 1200 0.0218 bond_coeff @bond:os-py harmonic 342.1 1.6190 # SOURCE3_SOURCE5 68 0.0106 bond_coeff @bond:os-s harmonic 227.4 1.8000 # SOURCE3 3 0.0052 bond_coeff @bond:o-ss harmonic 567.2 1.5070 # SOURCE3_SOURCE5 22 0.0235 bond_coeff @bond:os-s4 harmonic 312.4 1.6920 # SOURCE3_SOURCE5 25 0.0189 bond_coeff @bond:os-s6 harmonic 387.8 1.6230 # SOURCE1_SOURCE5 242 0.0147 bond_coeff @bond:os-sh harmonic 333.3 1.6710 # SOURCE3 3 0.0106 bond_coeff @bond:os-ss harmonic 301.4 1.7040 # SOURCE3 9 0.0277 bond_coeff @bond:os-sy harmonic 306.0 1.6990 # SOURCE3 1 bond_coeff @bond:o-sx harmonic 555.5 1.5130 # SOURCE3_SOURCE5 136 0.0072 bond_coeff @bond:o-sy harmonic 653.2 1.4660 # SOURCE3_SOURCE5 2007 0.0061 bond_coeff @bond:p2-p2 harmonic 307.6 1.7860 # SOURCE3 25 0.3488 bond_coeff @bond:p2-p3 harmonic 118.0 2.1520 # SOURCE3 9 0.1777 bond_coeff @bond:p2-p4 harmonic 110.7 2.1790 # SOUECE3 1 bond_coeff @bond:p2-p5 harmonic 110.4 2.1800 # SOUECE3 1 bond_coeff @bond:p2-pe harmonic 244.9 1.8670 # SOURCE3 16 0.3571 bond_coeff @bond:p2-pf harmonic 244.9 1.8670 # SOURCE3 16 bond_coeff @bond:p2-s harmonic 375.1 1.7720 # SOURCE3 26 0.3014 bond_coeff @bond:p2-s4 harmonic 126.3 2.1900 # SOUECE3 1 bond_coeff @bond:p2-s6 harmonic 129.3 2.1800 # SOUECE3 1 bond_coeff @bond:p2-sh harmonic 217.0 1.9710 # SOURCE3 10 0.2829 bond_coeff @bond:p2-ss harmonic 219.9 1.9660 # SOURCE3 10 0.2739 bond_coeff @bond:p3-p3 harmonic 102.0 2.2140 # SOURCE1 41 bond_coeff @bond:p3-p4 harmonic 101.5 2.2160 # SOURCE3 3 0.0011 bond_coeff @bond:p3-p5 harmonic 102.2 2.2130 # SOURCE3 9 0.0265 bond_coeff @bond:p3-s harmonic 168.7 2.0700 # SOUECE3 1 bond_coeff @bond:p3-s4 harmonic 161.8 2.0870 # SOURCE3 8 0.2235 bond_coeff @bond:p3-s6 harmonic 165.8 2.0770 # SOURCE3 11 0.1420 bond_coeff @bond:p3-sh harmonic 144.9 2.1320 # SOURCE3 3 0.0078 bond_coeff @bond:p3-ss harmonic 148.9 2.1210 # SOURCE3 3 0.0059 bond_coeff @bond:p4-p4 harmonic 157.7 2.0340 # SOURCE1 1 bond_coeff @bond:p4-p5 harmonic 96.7 2.2370 # SOUECE3 1 bond_coeff @bond:p4-s harmonic 140.2 2.1460 # SOURCE3 5 0.0601 bond_coeff @bond:p4-s4 harmonic 109.6 2.2510 # SOUECE3 1 bond_coeff @bond:p4-s6 harmonic 105.2 2.2690 # SOUECE3 1 bond_coeff @bond:p4-sh harmonic 151.0 2.1150 # SOURCE3 4 0.0008 bond_coeff @bond:p4-ss harmonic 155.1 2.1040 # SOURCE3 4 0.0044 bond_coeff @bond:p5-p5 harmonic 149.9 2.0540 # SOURCE1 1 bond_coeff @bond:p5-s harmonic 239.2 1.9340 # SOURCE1_SOURCE5 173 0.0138 bond_coeff @bond:p5-s4 harmonic 181.8 2.0400 # SOUECE3 1 bond_coeff @bond:p5-s6 harmonic 181.8 2.0400 # SOUECE3 1 bond_coeff @bond:p5-sh harmonic 163.8 2.0820 # SOURCE3 3 0.0035 bond_coeff @bond:p5-ss harmonic 150.1 2.1180 # SOURCE4_SOURCE5 70 0.0117 bond_coeff @bond:pe-pe harmonic 136.5 2.0920 # SOURCE3 7 0.1369 bond_coeff @bond:pe-pf harmonic 149.6 2.0550 # SOURCE3 1 bond_coeff @bond:pe-px harmonic 169.8 2.0050 # SOURCE3 12 0.2609 bond_coeff @bond:pe-py harmonic 161.3 2.0250 # SOURCE3 12 0.2617 bond_coeff @bond:pe-s harmonic 390.6 1.7580 # SOURCE3 31 0.3197 bond_coeff @bond:pe-sx harmonic 133.0 2.1680 # SOURCE3 9 0.1743 bond_coeff @bond:pe-sy harmonic 119.7 2.2130 # SOURCE3 6 0.0127 bond_coeff @bond:pf-pf harmonic 136.5 2.0920 # SOURCE3 7 bond_coeff @bond:pf-px harmonic 169.8 2.0050 # SOURCE3 12 bond_coeff @bond:pf-py harmonic 161.3 2.0250 # SOURCE3 12 bond_coeff @bond:pf-s harmonic 390.6 1.7580 # SOURCE3 31 bond_coeff @bond:pf-sx harmonic 133.0 2.1680 # SOURCE3 9 bond_coeff @bond:pf-sy harmonic 119.7 2.2130 # SOURCE3 6 bond_coeff @bond:px-py harmonic 105.6 2.1990 # SOURCE3 5 0.0238 bond_coeff @bond:px-sx harmonic 111.9 2.2420 # SOURCE3 3 0.0119 bond_coeff @bond:px-sy harmonic 110.1 2.2490 # SOURCE3 3 0.0272 bond_coeff @bond:py-py harmonic 108.9 2.1860 # SOURCE3 8 0.0132 bond_coeff @bond:py-sx harmonic 107.7 2.2590 # SOURCE3 7 0.0603 bond_coeff @bond:py-sy harmonic 128.7 2.1820 # SOURCE3 5 0.0047 bond_coeff @bond:s4-s4 harmonic 243.6 2.0800 # SOUECE3 1 bond_coeff @bond:s4-s6 harmonic 243.6 2.0800 # SOUECE3 1 bond_coeff @bond:s4-sh harmonic 196.9 2.1680 # SOURCE3 3 0.0227 bond_coeff @bond:s4-ss harmonic 197.8 2.1660 # SOURCE3 5 0.0247 bond_coeff @bond:s6-s6 harmonic 243.6 2.0800 # SOUECE3 1 bond_coeff @bond:s6-sh harmonic 227.4 2.1080 # SOURCE3 3 0.0144 bond_coeff @bond:s6-ss harmonic 222.0 2.1180 # SOURCE3 5 0.0209 bond_coeff @bond:sh-sh harmonic 257.3 2.0580 # SOURCE2 1 bond_coeff @bond:sh-ss harmonic 251.6 2.0670 # SOURCE3 3 0.0029 bond_coeff @bond:s-s harmonic 276.1 2.0300 # SOURCE3 1 bond_coeff @bond:s-s2 harmonic 391.1 1.8970 # SOURCE1 5 bond_coeff @bond:s-s4 harmonic 246.1 2.0760 # SOURCE3 4 0.0345 bond_coeff @bond:s-s6 harmonic 270.6 2.0380 # SOURCE3 3 0.0311 bond_coeff @bond:s-sh harmonic 226.3 2.1100 # SOURCE3 2 bond_coeff @bond:s-ss harmonic 238.3 2.0890 # SOURCE3 1 bond_coeff @bond:ss-ss harmonic 248.0 2.0730 # SOURCE1_SOURCE5 457 0.0074 bond_coeff @bond:sx-sx harmonic 119.0 2.3910 # SOURCE3 3 0.0185 bond_coeff @bond:sx-sy harmonic 160.8 2.2550 # SOURCE3 5 0.0737 bond_coeff @bond:sy-sy harmonic 162.7 2.2500 # SOURCE3 3 0.0289 bond_coeff @bond:br-cd harmonic 172.5 1.8850 # SOURCE4_SOURCE5 89 0.0082 bond_coeff @bond:c1-cf harmonic 518.7 1.3150 # SOURCE4 6 bond_coeff @bond:cd-f harmonic 365.0 1.3410 # SOURCE4_SOURCE5 46 0.0041 bond_coeff @bond:cd-n4 harmonic 236.7 1.4930 # SOURCE4 7 bond_coeff @bond:cd-nf harmonic 356.6 1.3790 # SOURCE4_SOURCE5 52 0.0115 bond_coeff @bond:cd-no harmonic 296.6 1.4290 # SOURCE4_SOURCE5 253 0.0081 bond_coeff @bond:cd-sh harmonic 223.3 1.7690 # SOURCE4_SOURCE5 14 0.0031 bond_coeff @bond:cd-sx harmonic 198.3 1.8110 # SOURCE4_SOURCE5 28 0.0024 bond_coeff @bond:cc-cy harmonic 269.5 1.4940 # 5/2017 1 bond_coeff @bond:cf-cl harmonic 174.7 1.7640 # SOURCE4_SOURCE5 66 0.0129 bond_coeff @bond:cf-cx harmonic 264.0 1.5000 # 5/2017 2 0.0008 bond_coeff @bond:cf-cy harmonic 250.1 1.5160 # SOURCE4_SOURCE5 36 0.0052 bond_coeff @bond:cf-na harmonic 305.3 1.4210 # SOURCE4_SOURCE5 6 0.0049 bond_coeff @bond:cf-ss harmonic 215.6 1.7810 # SOURCE4_SOURCE5 46 0.0106 bond_coeff @bond:cq-na harmonic 349.5 1.3840 # SOURCE4 7 bond_coeff @bond:cq-nb harmonic 414.7 1.3390 # SOURCE4_SOURCE5 120 0.0071 bond_coeff @bond:cl-py harmonic 152.8 2.0450 # SOURCE5 45 0.0072 bond_coeff @bond:f-py harmonic 456.2 1.5770 # SOURCE5 25 0.0035 bond_coeff @bond:py-s harmonic 215.9 1.9730 # SOURCE5 17 0.0159 bond_coeff @bond:cy-nh harmonic 279.0 1.4460 # 5/2017 4 0.0041 bond_coeff @bond:cy-hx harmonic 386.5 1.0910 # 5/2017 13 0.0007 bond_coeff @bond:br-ce harmonic 163.4 1.9050 # SOURCE5 12 0.0099 bond_coeff @bond:cc-i harmonic 110.6 2.1200 # SOURCE5 11 0.0086 bond_coeff @bond:cy-n4 harmonic 218.8 1.5160 # 5/2017 3 0.0058 bond_coeff @bond:cy-p3 harmonic 146.8 1.9080 # 5/2017 10 0.0056 bond_coeff @bond:cy-na harmonic 279.0 1.4460 # 5/2017 8 0.0049 bond_coeff @bond:cx-n4 harmonic 227.2 1.5050 # 5/2017 1 bond_coeff @bond:ne-s4 harmonic 338.6 1.6600 # SOURCE5 6 0.0027 bond_coeff @bond:cv-ss harmonic 255.1 1.7240 # 5/2017 1 bond_coeff @bond:cy-no harmonic 216.6 1.5190 # 5/2017 7 0.0035 bond_coeff @bond:ce-cv harmonic 436.8 1.3600 # 5/2017 6 0.0111 bond_coeff @bond:cd-i harmonic 112.0 2.1150 # SOURCE5 7 0.0138 bond_coeff @bond:cy-s4 harmonic 149.5 1.9130 # 5/2017 5 0.0068 bond_coeff @bond:n2-sy harmonic 491.4 1.5440 # SOURCE5 7 0.0042 bond_coeff @bond:cc-s6 harmonic 196.4 1.8140 # SOURCE5 6 0.0108 bond_coeff @bond:i-s2 harmonic 48.1 2.8830 # SOURCE5 5 0.0165 bond_coeff @bond:br-cy harmonic 144.6 1.9510 # 5/2017 5 0.0056 bond_coeff @bond:br-cf harmonic 163.4 1.9050 # SOURCE5 12 0.0099 bond_coeff @bond:nf-s4 harmonic 338.6 1.6600 # SOURCE5 6 0.0027 bond_coeff @bond:cf-cv harmonic 436.8 1.3600 # SOURCE5 6 0.0111 bond_coeff @bond:cd-s6 harmonic 196.4 1.8140 # SOURCE5 6 0.0108 bond_coeff @bond:ss-sy harmonic 177.4 2.2120 # SOURCE5 4 0.0105 bond_coeff @bond:h5-ce harmonic 390.5 1.0890 # SOURCE5 4 0.0006 bond_coeff @bond:h5-cf harmonic 390.5 1.0890 # SOURCE5 4 0.0006 bond_coeff @bond:ce-s4 harmonic 226.8 1.7640 # SOURCE5 4 0.0087 bond_coeff @bond:cf-s4 harmonic 226.7 1.7640 # SOURCE5 4 0.0087 bond_coeff @bond:cy-py harmonic 135.9 1.9370 # 5/2017 4 bond_coeff @bond:cd-o harmonic 649.5 1.2190 # SOURCE5 4 0.0015 bond_coeff @bond:ne-s6 harmonic 412.2 1.5980 # SOURCE5 3 0.0054 bond_coeff @bond:nf-s6 harmonic 412.2 1.5980 # SOURCE5 3 0.0054 bond_coeff @bond:ce-no harmonic 262.7 1.4630 # SOURCE5 3 0.0129 bond_coeff @bond:cf-no harmonic 262.7 1.4630 # SOURCE5 3 0.0129 bond_coeff @bond:cx-op harmonic 279.3 1.4370 # 5/2017 666 0.0065 bond_coeff @bond:c-nj harmonic 328.2 1.4010 # 5/2017 302 0.0080 bond_coeff @bond:cy-nj harmonic 251.9 1.4750 # 5/2017 288 0.0073 bond_coeff @bond:ce-nj harmonic 300.8 1.4250 # 5/2017 186 0.0050 bond_coeff @bond:cx-np harmonic 256.4 1.4700 # 5/2017 185 0.0035 bond_coeff @bond:cx-nm harmonic 270.3 1.4550 # 5/2017 111 0.0081 bond_coeff @bond:c3-nj harmonic 273.1 1.4520 # 5/2017 67 0.0054 bond_coeff @bond:np-p5 harmonic 250.0 1.7020 # 5/2017 41 0.0041 bond_coeff @bond:cy-nq harmonic 245.9 1.4820 # 5/2017 52 0.0039 bond_coeff @bond:cy-oq harmonic 257.4 1.4600 # 5/2017 33 0.0108 bond_coeff @bond:cc-nm harmonic 311.9 1.4150 # 5/2017 22 0.0063 bond_coeff @bond:c3-np harmonic 263.7 1.4620 # 5/2017 27 0.0036 bond_coeff @bond:c3-nq harmonic 270.3 1.4550 # 5/2017 15 0.0039 bond_coeff @bond:ca-nm harmonic 352.1 1.3820 # 5/2017 19 0.0036 bond_coeff @bond:cy-sq harmonic 178.0 1.8490 # 5/2017 19 0.0085 bond_coeff @bond:c-oq harmonic 353.0 1.3730 # 5/2017 15 0.0032 bond_coeff @bond:p5-sq harmonic 132.4 2.1700 # 5/2017 12 0.0011 bond_coeff @bond:cf-nj harmonic 308.5 1.4180 # 5/2017 7 0.0034 bond_coeff @bond:cy-nn harmonic 249.3 1.4780 # 5/2017 10 0.0016 bond_coeff @bond:nj-s6 harmonic 278.0 1.7250 # 5/2017 13 0.0159 bond_coeff @bond:cd-nm harmonic 365.5 1.3720 # 5/2017 9 0.0067 bond_coeff @bond:hn-np harmonic 506.2 1.0210 # 5/2017 9 0.0009 bond_coeff @bond:hn-nq harmonic 513.9 1.0180 # 5/2017 9 0.0008 bond_coeff @bond:cx-nk harmonic 234.3 1.4960 # 5/2017 9 0.0009 bond_coeff @bond:c3-nk harmonic 226.4 1.5060 # 5/2017 6 0.0073 bond_coeff @bond:cy-nl harmonic 213.0 1.5240 # 5/2017 7 0.0075 bond_coeff @bond:ca-nn harmonic 361.4 1.3750 # 5/2017 7 0.0030 bond_coeff @bond:cx-ni harmonic 241.7 1.4870 # 5/2017 8 0.0076 bond_coeff @bond:cv-sq harmonic 228.8 1.7610 # 5/2017 8 0.0086 bond_coeff @bond:np-py harmonic 251.5 1.7000 # 5/2017 5 0.0044 bond_coeff @bond:cx-nj harmonic 277.0 1.4480 # 5/2017 6 0.0040 bond_coeff @bond:nq-p5 harmonic 227.2 1.7340 # 5/2017 4 0.0747 bond_coeff @bond:hn-nj harmonic 527.1 1.0130 # 5/2017 5 0.0006 bond_coeff @bond:c2-nm harmonic 325.9 1.4030 # 5/2017 4 0.0014 bond_coeff @bond:ca-nj harmonic 322.3 1.4060 # 5/2017 2 0.0004 bond_coeff @bond:c-ni harmonic 292.3 1.4330 # 5/2017 3 0.0055 bond_coeff @bond:cy-n2 harmonic 301.9 1.4240 # 5/2017 3 0.0008 bond_coeff @bond:op-p5 harmonic 342.6 1.6180 # 5/2017 3 0.0012 bond_coeff @bond:cx-sp harmonic 190.9 1.8240 # 5/2017 3 0.0172 bond_coeff @bond:hn-nl harmonic 442.6 1.0480 # 5/2017 3 0.0410 bond_coeff @bond:nn-p5 harmonic 279.9 1.6650 # 5/2017 2 bond_coeff @bond:nj-p5 harmonic 208.6 1.7630 # 5/2017 2 0.0519 bond_coeff @bond:cc-sq harmonic 218.4 1.7770 # 5/2017 3 0.0006 bond_coeff @bond:c2-cv harmonic 484.2 1.3330 # 5/2017 2 0.0002 bond_coeff @bond:c1-cy harmonic 299.1 1.4640 # 5/2017 3 0.0061 bond_coeff @bond:cy-i harmonic 93.4 2.1910 # 5/2017 3 0.0116 bond_coeff @bond:oq-p5 harmonic 270.6 1.6940 # 5/2017 4 0.0003 bond_coeff @bond:nj-os harmonic 187.4 1.3980 # 5/2017 2 0.0028 bond_coeff @bond:op-op harmonic 80.1 1.5970 # 5/2017 2 0.0081 bond_coeff @bond:cy-p5 harmonic 153.7 1.8910 # 5/2017 2 bond_coeff @bond:cy-sx harmonic 171.8 1.8620 # 5/2017 1 bond_coeff @bond:cx-i harmonic 94.2 2.1870 # 5/2017 2 0.0025 bond_coeff @bond:cx-no harmonic 231.9 1.4990 # 5/2017 1 bond_coeff @bond:ce-cu harmonic 535.9 1.3070 # 5/2017 2 0.0055 bond_coeff @bond:np-sy harmonic 270.6 1.7340 # 5/2017 2 0.0135 bond_coeff @bond:cl-nj harmonic 162.6 1.7250 # 5/2017 2 bond_coeff @bond:np-s6 harmonic 226.6 1.7950 # 5/2017 2 0.0042 bond_coeff @bond:np-op harmonic 139.3 1.4810 # 5/2017 2 0.0016 bond_coeff @bond:cl-np harmonic 132.9 1.7940 # 5/2017 2 0.0014 bond_coeff @bond:cx-p5 harmonic 178.4 1.8370 # 5/2017 2 0.0063 bond_coeff @bond:cl-cv harmonic 188.6 1.7380 # 5/2017 2 0.0089 bond_coeff @bond:cv-nh harmonic 369.6 1.3690 # 5/2017 2 0.0397 bond_coeff @bond:nq-s4 harmonic 270.6 1.7340 # 5/2017 2 bond_coeff @bond:c3-nl harmonic 224.9 1.5080 # 5/2017 2 0.0085 bond_coeff @bond:np-p3 harmonic 212.3 1.7570 # 5/2017 1 bond_coeff @bond:cu-f harmonic 404.8 1.3140 # 5/2017 2 bond_coeff @bond:c-sq harmonic 190.4 1.8250 # 5/2017 1 bond_coeff @bond:cu-os harmonic 409.3 1.3340 # 5/2017 1 bond_coeff @bond:cy-sh harmonic 184.1 1.8370 # 5/2017 1 bond_coeff @bond:cv-oq harmonic 270.5 1.4460 # 5/2017 1 bond_coeff @bond:cu-cv harmonic 529.6 1.3100 # 5/2017 1 bond_coeff @bond:c1-nj harmonic 403.3 1.3460 # 5/2017 1 bond_coeff @bond:cu-ne harmonic 543.7 1.2700 # 5/2017 1 bond_coeff @bond:cu-op harmonic 430.5 1.3210 # 5/2017 1 bond_coeff @bond:s6-sp harmonic 244.8 2.0780 # 5/2017 1 bond_coeff @bond:sp-sp harmonic 218.8 2.1240 # 5/2017 1 bond_coeff @bond:cv-ne harmonic 577.9 1.2550 # 5/2017 1 bond_coeff @bond:op-s6 harmonic 390.9 1.6200 # 5/2017 1 bond_coeff @bond:op-sp harmonic 191.1 1.8620 # 5/2017 1 bond_coeff @bond:c1-cv harmonic 538.0 1.3060 # 5/2017 1 bond_coeff @bond:n2-nj harmonic 275.4 1.3790 # 5/2017 1 bond_coeff @bond:nq-nq harmonic 182.5 1.4940 # 5/2017 1 bond_coeff @bond:cv-p3 harmonic 193.6 1.8080 # 5/2017 1 bond_coeff @bond:cv-p5 harmonic 281.6 1.6810 # 5/2017 1 bond_coeff @bond:np-os harmonic 163.8 1.4350 # 5/2017 1 bond_coeff @bond:nj-nq harmonic 206.1 1.4590 # 5/2017 1 bond_coeff @bond:no-nq harmonic 303.7 1.3530 # 5/2017 1 bond_coeff @bond:cy-sy harmonic 177.6 1.8500 # 5/2017 1 bond_coeff @bond:ce-nm harmonic 330.7 1.3990 # 5/2017 1 bond_coeff @bond:cv-os harmonic 359.7 1.3680 # 5/2017 1 bond_coeff @bond:cy-n1 harmonic 298.6 1.4270 # 5/2017 1 bond_coeff @bond:c-op harmonic 423.8 1.3250 # 5/2017 1 bond_coeff @bond:cv-n2 harmonic 539.3 1.2720 # 5/2017 1 bond_coeff @bond:cx-oq harmonic 280.3 1.4360 # 5/2017 1 bond_coeff @bond:cx-n1 harmonic 339.3 1.3920 # 5/2017 1 } # (end of bond_coeffs) write_once("Data Bonds By Type") { @bond:ow-hw @atom:ow @atom:hw @bond:hw-hw @atom:hw @atom:hw @bond:br-br @atom:br @atom:br @bond:br-c1 @atom:br @atom:c1 @bond:br-c2 @atom:br @atom:c2 @bond:br-c @atom:br @atom:c @bond:br-c3 @atom:br @atom:c3 @bond:br-ca @atom:br @atom:ca @bond:br-cc @atom:br @atom:cc @bond:br-cx @atom:br @atom:cx @bond:br-n1 @atom:br @atom:n1 @bond:br-n2 @atom:br @atom:n2 @bond:br-n @atom:br @atom:n @bond:br-n3 @atom:br @atom:n3 @bond:br-n4 @atom:br @atom:n4 @bond:br-na @atom:br @atom:na @bond:br-nh @atom:br @atom:nh @bond:br-no @atom:br @atom:no @bond:br-o @atom:br @atom:o @bond:br-oh @atom:br @atom:oh @bond:br-os @atom:br @atom:os @bond:br-p2 @atom:br @atom:p2 @bond:br-p3 @atom:br @atom:p3 @bond:br-p4 @atom:br @atom:p4 @bond:br-p5 @atom:br @atom:p5 @bond:br-s @atom:br @atom:s @bond:br-s4 @atom:br @atom:s4 @bond:br-s6 @atom:br @atom:s6 @bond:br-sh @atom:br @atom:sh @bond:br-ss @atom:br @atom:ss @bond:c1-c1 @atom:c1 @atom:c1 @bond:c1-c2 @atom:c1 @atom:c2 @bond:c1-c3 @atom:c1 @atom:c3 @bond:c1-ca @atom:c1 @atom:ca @bond:c1-ce @atom:c1 @atom:ce @bond:c1-cg @atom:c1 @atom:cg @bond:c1-ch @atom:c1 @atom:ch @bond:c1-cl @atom:c1 @atom:cl @bond:c1-cx @atom:c1 @atom:cx @bond:c1-f @atom:c1 @atom:f @bond:c1-ha @atom:c1 @atom:ha @bond:c1-hc @atom:c1 @atom:hc @bond:c1-i @atom:c1 @atom:i @bond:c1-n1 @atom:c1 @atom:n1 @bond:c1-n2 @atom:c1 @atom:n2 @bond:c1-n3 @atom:c1 @atom:n3 @bond:c1-n4 @atom:c1 @atom:n4 @bond:c1-n @atom:c1 @atom:n @bond:c1-na @atom:c1 @atom:na @bond:c1-ne @atom:c1 @atom:ne @bond:c1-nf @atom:c1 @atom:nf @bond:c1-nh @atom:c1 @atom:nh @bond:c1-no @atom:c1 @atom:no @bond:c1-o @atom:c1 @atom:o @bond:c1-oh @atom:c1 @atom:oh @bond:c1-os @atom:c1 @atom:os @bond:c1-p2 @atom:c1 @atom:p2 @bond:c1-p3 @atom:c1 @atom:p3 @bond:c1-p4 @atom:c1 @atom:p4 @bond:c1-p5 @atom:c1 @atom:p5 @bond:c1-s2 @atom:c1 @atom:s2 @bond:c1-s @atom:c1 @atom:s @bond:c1-s4 @atom:c1 @atom:s4 @bond:c1-s6 @atom:c1 @atom:s6 @bond:c1-sh @atom:c1 @atom:sh @bond:c1-ss @atom:c1 @atom:ss @bond:c2-c2 @atom:c2 @atom:c2 @bond:c2-c3 @atom:c2 @atom:c3 @bond:c2-ca @atom:c2 @atom:ca @bond:c2-cc @atom:c2 @atom:cc @bond:c2-cd @atom:c2 @atom:cd @bond:c2-ce @atom:c2 @atom:ce @bond:c2-cf @atom:c2 @atom:cf @bond:c2-cl @atom:c2 @atom:cl @bond:c2-cu @atom:c2 @atom:cu @bond:c2-cx @atom:c2 @atom:cx @bond:c2-cy @atom:c2 @atom:cy @bond:c2-f @atom:c2 @atom:f @bond:c2-h4 @atom:c2 @atom:h4 @bond:c2-h5 @atom:c2 @atom:h5 @bond:c2-ha @atom:c2 @atom:ha @bond:c2-hc @atom:c2 @atom:hc @bond:c2-hx @atom:c2 @atom:hx @bond:c2-i @atom:c2 @atom:i @bond:c2-n1 @atom:c2 @atom:n1 @bond:c2-n2 @atom:c2 @atom:n2 @bond:c2-n3 @atom:c2 @atom:n3 @bond:c2-n @atom:c2 @atom:n @bond:c2-n4 @atom:c2 @atom:n4 @bond:c2-na @atom:c2 @atom:na @bond:c2-nc @atom:c2 @atom:nc @bond:c2-nd @atom:c2 @atom:nd @bond:c2-ne @atom:c2 @atom:ne @bond:c2-nf @atom:c2 @atom:nf @bond:c2-nh @atom:c2 @atom:nh @bond:c2-no @atom:c2 @atom:no @bond:c2-o @atom:c2 @atom:o @bond:c2-oh @atom:c2 @atom:oh @bond:c2-os @atom:c2 @atom:os @bond:c2-p2 @atom:c2 @atom:p2 @bond:c2-p3 @atom:c2 @atom:p3 @bond:c2-p4 @atom:c2 @atom:p4 @bond:c2-p5 @atom:c2 @atom:p5 @bond:c2-pe @atom:c2 @atom:pe @bond:c2-pf @atom:c2 @atom:pf @bond:c2-s2 @atom:c2 @atom:s2 @bond:c2-s @atom:c2 @atom:s @bond:c2-s4 @atom:c2 @atom:s4 @bond:c2-s6 @atom:c2 @atom:s6 @bond:c2-sh @atom:c2 @atom:sh @bond:c2-ss @atom:c2 @atom:ss @bond:c3-c3 @atom:c3 @atom:c3 @bond:c3-ca @atom:c3 @atom:ca @bond:c3-cc @atom:c3 @atom:cc @bond:c3-cd @atom:c3 @atom:cd @bond:c3-ce @atom:c3 @atom:ce @bond:c3-cf @atom:c3 @atom:cf @bond:c3-cl @atom:c3 @atom:cl @bond:c3-cu @atom:c3 @atom:cu @bond:c3-cv @atom:c3 @atom:cv @bond:c3-cx @atom:c3 @atom:cx @bond:c3-cy @atom:c3 @atom:cy @bond:c3-f @atom:c3 @atom:f @bond:c3-h1 @atom:c3 @atom:h1 @bond:c3-h2 @atom:c3 @atom:h2 @bond:c3-h3 @atom:c3 @atom:h3 @bond:c3-hc @atom:c3 @atom:hc @bond:c3-hx @atom:c3 @atom:hx @bond:c3-i @atom:c3 @atom:i @bond:c3-n1 @atom:c3 @atom:n1 @bond:c3-n2 @atom:c3 @atom:n2 @bond:c3-n @atom:c3 @atom:n @bond:c3-n3 @atom:c3 @atom:n3 @bond:c3-n4 @atom:c3 @atom:n4 @bond:c3-na @atom:c3 @atom:na @bond:c3-nc @atom:c3 @atom:nc @bond:c3-nd @atom:c3 @atom:nd @bond:c3-nh @atom:c3 @atom:nh @bond:c3-no @atom:c3 @atom:no @bond:c3-o @atom:c3 @atom:o @bond:c3-oh @atom:c3 @atom:oh @bond:c3-os @atom:c3 @atom:os @bond:c3-p2 @atom:c3 @atom:p2 @bond:c3-p3 @atom:c3 @atom:p3 @bond:c3-p4 @atom:c3 @atom:p4 @bond:c3-p5 @atom:c3 @atom:p5 @bond:c3-px @atom:c3 @atom:px @bond:c3-py @atom:c3 @atom:py @bond:c3-s @atom:c3 @atom:s @bond:c3-s4 @atom:c3 @atom:s4 @bond:c3-s6 @atom:c3 @atom:s6 @bond:c3-sh @atom:c3 @atom:sh @bond:c3-ss @atom:c3 @atom:ss @bond:c3-sx @atom:c3 @atom:sx @bond:c3-sy @atom:c3 @atom:sy @bond:ca-ca @atom:ca @atom:ca @bond:ca-cc @atom:ca @atom:cc @bond:ca-cd @atom:ca @atom:cd @bond:ca-ce @atom:ca @atom:ce @bond:ca-cf @atom:ca @atom:cf @bond:ca-cg @atom:ca @atom:cg @bond:ca-ch @atom:ca @atom:ch @bond:ca-cl @atom:ca @atom:cl @bond:ca-cp @atom:ca @atom:cp @bond:ca-cq @atom:ca @atom:cq @bond:ca-cx @atom:ca @atom:cx @bond:ca-cy @atom:ca @atom:cy @bond:ca-f @atom:ca @atom:f @bond:ca-h4 @atom:ca @atom:h4 @bond:ca-h5 @atom:ca @atom:h5 @bond:ca-ha @atom:ca @atom:ha @bond:ca-i @atom:ca @atom:i @bond:ca-n1 @atom:ca @atom:n1 @bond:ca-n2 @atom:ca @atom:n2 @bond:ca-n @atom:ca @atom:n @bond:ca-n4 @atom:ca @atom:n4 @bond:ca-na @atom:ca @atom:na @bond:ca-nb @atom:ca @atom:nb @bond:ca-nc @atom:ca @atom:nc @bond:ca-nd @atom:ca @atom:nd @bond:ca-ne @atom:ca @atom:ne @bond:ca-nf @atom:ca @atom:nf @bond:ca-nh @atom:ca @atom:nh @bond:ca-no @atom:ca @atom:no @bond:ca-o @atom:ca @atom:o @bond:ca-oh @atom:ca @atom:oh @bond:ca-os @atom:ca @atom:os @bond:ca-p2 @atom:ca @atom:p2 @bond:ca-p3 @atom:ca @atom:p3 @bond:ca-p4 @atom:ca @atom:p4 @bond:ca-p5 @atom:ca @atom:p5 @bond:ca-pe @atom:ca @atom:pe @bond:ca-pf @atom:ca @atom:pf @bond:ca-px @atom:ca @atom:px @bond:ca-py @atom:ca @atom:py @bond:ca-s @atom:ca @atom:s @bond:ca-s4 @atom:ca @atom:s4 @bond:ca-s6 @atom:ca @atom:s6 @bond:ca-sh @atom:ca @atom:sh @bond:ca-ss @atom:ca @atom:ss @bond:ca-sx @atom:ca @atom:sx @bond:ca-sy @atom:ca @atom:sy @bond:c-c1 @atom:c @atom:c1 @bond:c-c2 @atom:c @atom:c2 @bond:c-c @atom:c @atom:c @bond:c-c3 @atom:c @atom:c3 @bond:c-ca @atom:c @atom:ca @bond:c-cc @atom:c @atom:cc @bond:cc-cc @atom:cc @atom:cc @bond:cc-cd @atom:cc @atom:cd @bond:cc-ce @atom:cc @atom:ce @bond:cc-cf @atom:cc @atom:cf @bond:cc-cg @atom:cc @atom:cg @bond:cc-ch @atom:cc @atom:ch @bond:cc-cl @atom:cc @atom:cl @bond:cc-cx @atom:cc @atom:cx @bond:c-cd @atom:c @atom:cd @bond:c-ce @atom:c @atom:ce @bond:c-cf @atom:c @atom:cf @bond:cc-f @atom:cc @atom:f @bond:c-cg @atom:c @atom:cg @bond:c-ch @atom:c @atom:ch @bond:cc-h4 @atom:cc @atom:h4 @bond:cc-h5 @atom:cc @atom:h5 @bond:cc-ha @atom:cc @atom:ha @bond:c-cl @atom:c @atom:cl @bond:cc-n2 @atom:cc @atom:n2 @bond:cc-n @atom:cc @atom:n @bond:cc-n4 @atom:cc @atom:n4 @bond:cc-na @atom:cc @atom:na @bond:cc-nc @atom:cc @atom:nc @bond:cc-nd @atom:cc @atom:nd @bond:cc-ne @atom:cc @atom:ne @bond:cc-nf @atom:cc @atom:nf @bond:cc-nh @atom:cc @atom:nh @bond:cc-no @atom:cc @atom:no @bond:cc-oh @atom:cc @atom:oh @bond:cc-os @atom:cc @atom:os @bond:cc-pd @atom:cc @atom:pd @bond:cc-sh @atom:cc @atom:sh @bond:cc-ss @atom:cc @atom:ss @bond:cc-sx @atom:cc @atom:sx @bond:cc-sy @atom:cc @atom:sy @bond:c-cu @atom:c @atom:cu @bond:c-cx @atom:c @atom:cx @bond:c-cy @atom:c @atom:cy @bond:cd-cd @atom:cd @atom:cd @bond:cd-ce @atom:cd @atom:ce @bond:cd-cf @atom:cd @atom:cf @bond:cd-cg @atom:cd @atom:cg @bond:cd-ch @atom:cd @atom:ch @bond:cd-cl @atom:cd @atom:cl @bond:cd-cx @atom:cd @atom:cx @bond:cd-cy @atom:cd @atom:cy @bond:cd-h4 @atom:cd @atom:h4 @bond:cd-h5 @atom:cd @atom:h5 @bond:cd-ha @atom:cd @atom:ha @bond:cd-n2 @atom:cd @atom:n2 @bond:cd-n @atom:cd @atom:n @bond:cd-na @atom:cd @atom:na @bond:cd-nc @atom:cd @atom:nc @bond:cd-nd @atom:cd @atom:nd @bond:cd-ne @atom:cd @atom:ne @bond:cd-nh @atom:cd @atom:nh @bond:cd-oh @atom:cd @atom:oh @bond:cd-os @atom:cd @atom:os @bond:cd-pc @atom:cd @atom:pc @bond:cd-ss @atom:cd @atom:ss @bond:cd-sy @atom:cd @atom:sy @bond:ce-ce @atom:ce @atom:ce @bond:ce-cf @atom:ce @atom:cf @bond:ce-cg @atom:ce @atom:cg @bond:ce-ch @atom:ce @atom:ch @bond:ce-cl @atom:ce @atom:cl @bond:ce-cx @atom:ce @atom:cx @bond:ce-cy @atom:ce @atom:cy @bond:ce-h4 @atom:ce @atom:h4 @bond:ce-ha @atom:ce @atom:ha @bond:ce-n1 @atom:ce @atom:n1 @bond:ce-n2 @atom:ce @atom:n2 @bond:ce-n @atom:ce @atom:n @bond:ce-na @atom:ce @atom:na @bond:ce-ne @atom:ce @atom:ne @bond:ce-nf @atom:ce @atom:nf @bond:ce-nh @atom:ce @atom:nh @bond:ce-oh @atom:ce @atom:oh @bond:ce-os @atom:ce @atom:os @bond:ce-p2 @atom:ce @atom:p2 @bond:ce-pe @atom:ce @atom:pe @bond:ce-px @atom:ce @atom:px @bond:ce-py @atom:ce 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@atom:na @bond:cf-ss @atom:cf @atom:ss @bond:cq-na @atom:cq @atom:na @bond:cq-nb @atom:cq @atom:nb @bond:cl-py @atom:cl @atom:py @bond:f-py @atom:f @atom:py @bond:py-s @atom:py @atom:s @bond:cy-nh @atom:cy @atom:nh @bond:cy-hx @atom:cy @atom:hx @bond:br-ce @atom:br @atom:ce @bond:cc-i @atom:cc @atom:i @bond:cy-n4 @atom:cy @atom:n4 @bond:cy-p3 @atom:cy @atom:p3 @bond:cy-na @atom:cy @atom:na @bond:cx-n4 @atom:cx @atom:n4 @bond:ne-s4 @atom:ne @atom:s4 @bond:cv-ss @atom:cv @atom:ss @bond:cy-no @atom:cy @atom:no @bond:ce-cv @atom:ce @atom:cv @bond:cd-i @atom:cd @atom:i @bond:cy-s4 @atom:cy @atom:s4 @bond:n2-sy @atom:n2 @atom:sy @bond:cc-s6 @atom:cc @atom:s6 @bond:i-s2 @atom:i @atom:s2 @bond:br-cy @atom:br @atom:cy @bond:br-cf @atom:br @atom:cf @bond:nf-s4 @atom:nf @atom:s4 @bond:cf-cv @atom:cf @atom:cv @bond:cd-s6 @atom:cd @atom:s6 @bond:ss-sy @atom:ss @atom:sy @bond:h5-ce @atom:h5 @atom:ce @bond:h5-cf @atom:h5 @atom:cf @bond:ce-s4 @atom:ce @atom:s4 @bond:cf-s4 @atom:cf @atom:s4 @bond:cy-py @atom:cy @atom:py @bond:cd-o @atom:cd @atom:o @bond:ne-s6 @atom:ne @atom:s6 @bond:nf-s6 @atom:nf @atom:s6 @bond:ce-no @atom:ce @atom:no @bond:cf-no @atom:cf @atom:no @bond:cx-op @atom:cx @atom:op @bond:c-nj @atom:c @atom:nj @bond:cy-nj @atom:cy @atom:nj @bond:ce-nj @atom:ce @atom:nj @bond:cx-np @atom:cx @atom:np @bond:cx-nm @atom:cx @atom:nm @bond:c3-nj @atom:c3 @atom:nj @bond:np-p5 @atom:np @atom:p5 @bond:cy-nq @atom:cy @atom:nq @bond:cy-oq @atom:cy @atom:oq @bond:cc-nm @atom:cc @atom:nm @bond:c3-np @atom:c3 @atom:np @bond:c3-nq @atom:c3 @atom:nq @bond:ca-nm @atom:ca @atom:nm @bond:cy-sq @atom:cy @atom:sq @bond:c-oq @atom:c @atom:oq @bond:p5-sq @atom:p5 @atom:sq @bond:cf-nj @atom:cf @atom:nj @bond:cy-nn @atom:cy @atom:nn @bond:nj-s6 @atom:nj @atom:s6 @bond:cd-nm @atom:cd @atom:nm @bond:hn-np @atom:hn @atom:np @bond:hn-nq @atom:hn @atom:nq @bond:cx-nk @atom:cx @atom:nk @bond:c3-nk @atom:c3 @atom:nk @bond:cy-nl @atom:cy @atom:nl @bond:ca-nn @atom:ca @atom:nn @bond:cx-ni @atom:cx @atom:ni @bond:cv-sq @atom:cv @atom:sq @bond:np-py @atom:np @atom:py @bond:cx-nj @atom:cx @atom:nj @bond:nq-p5 @atom:nq @atom:p5 @bond:hn-nj @atom:hn @atom:nj @bond:c2-nm @atom:c2 @atom:nm @bond:ca-nj @atom:ca @atom:nj @bond:c-ni @atom:c @atom:ni @bond:cy-n2 @atom:cy @atom:n2 @bond:op-p5 @atom:op @atom:p5 @bond:cx-sp @atom:cx @atom:sp @bond:hn-nl @atom:hn @atom:nl @bond:nn-p5 @atom:nn @atom:p5 @bond:nj-p5 @atom:nj @atom:p5 @bond:cc-sq @atom:cc @atom:sq @bond:c2-cv @atom:c2 @atom:cv @bond:c1-cy @atom:c1 @atom:cy @bond:cy-i @atom:cy @atom:i @bond:oq-p5 @atom:oq @atom:p5 @bond:nj-os @atom:nj @atom:os @bond:op-op @atom:op @atom:op @bond:cy-p5 @atom:cy @atom:p5 @bond:cy-sx @atom:cy @atom:sx @bond:cx-i @atom:cx @atom:i @bond:cx-no @atom:cx @atom:no @bond:ce-cu @atom:ce @atom:cu @bond:np-sy @atom:np @atom:sy @bond:cl-nj @atom:cl @atom:nj @bond:np-s6 @atom:np @atom:s6 @bond:np-op @atom:np @atom:op @bond:cl-np @atom:cl @atom:np @bond:cx-p5 @atom:cx @atom:p5 @bond:cl-cv @atom:cl @atom:cv @bond:cv-nh @atom:cv @atom:nh @bond:nq-s4 @atom:nq @atom:s4 @bond:c3-nl @atom:c3 @atom:nl @bond:np-p3 @atom:np @atom:p3 @bond:cu-f @atom:cu @atom:f @bond:c-sq @atom:c @atom:sq @bond:cu-os @atom:cu @atom:os @bond:cy-sh @atom:cy @atom:sh @bond:cv-oq @atom:cv @atom:oq @bond:cu-cv @atom:cu @atom:cv @bond:c1-nj @atom:c1 @atom:nj @bond:cu-ne @atom:cu @atom:ne @bond:cu-op @atom:cu @atom:op @bond:s6-sp @atom:s6 @atom:sp @bond:sp-sp @atom:sp @atom:sp @bond:cv-ne @atom:cv @atom:ne @bond:op-s6 @atom:op @atom:s6 @bond:op-sp @atom:op @atom:sp @bond:c1-cv @atom:c1 @atom:cv @bond:n2-nj @atom:n2 @atom:nj @bond:nq-nq @atom:nq @atom:nq @bond:cv-p3 @atom:cv @atom:p3 @bond:cv-p5 @atom:cv @atom:p5 @bond:np-os @atom:np @atom:os @bond:nj-nq @atom:nj @atom:nq @bond:no-nq @atom:no @atom:nq @bond:cy-sy @atom:cy @atom:sy @bond:ce-nm @atom:ce @atom:nm @bond:cv-os @atom:cv @atom:os @bond:cy-n1 @atom:cy @atom:n1 @bond:c-op @atom:c @atom:op @bond:cv-n2 @atom:cv @atom:n2 @bond:cx-oq @atom:cx @atom:oq @bond:cx-n1 @atom:cx @atom:n1 } # (end of Bonds By Type) write_once("In Settings") { angle_coeff @angle:hw-ow-hw harmonic 100.0 104.52 # AMBER 1 angle_coeff @angle:hw-hw-ow harmonic 0.0 127.74 # AMBER 1 angle_coeff @angle:br-c1-br harmonic 58.4 180.00 # Guess 0 angle_coeff @angle:br-c1-c1 harmonic 56.1 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-c1 harmonic 65.5 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-c2 harmonic 62.5 180.00 # SOURCE3 2 angle_coeff @angle:c1-c1-c3 harmonic 58.0 178.51 # SOURCE4_SOURCE5 618 0.7369 angle_coeff @angle:c1-c1-ca harmonic 58.5 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-cl harmonic 63.9 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-f harmonic 80.7 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-ha harmonic 44.8 179.11 # SOURCE3_SOURCE5 219 0.5885 angle_coeff @angle:c1-c1-hc harmonic 44.8 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-i harmonic 53.0 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-n1 harmonic 83.6 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-n2 harmonic 82.1 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-n3 harmonic 76.7 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-n4 harmonic 74.2 179.56 # SOURCE3 3 0.3096 angle_coeff @angle:c1-c1-n harmonic 78.0 177.18 # SOURCE3 1 angle_coeff @angle:c1-c1-na harmonic 76.9 176.75 # SOURCE3 8 2.9328 angle_coeff @angle:c1-c1-nh harmonic 77.1 179.27 # SOURCE3 3 0.2357 angle_coeff @angle:c1-c1-no harmonic 74.6 180.00 # SOURCE3 3 angle_coeff @angle:c1-c1-o harmonic 82.9 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-oh harmonic 78.2 176.65 # SOURCE3 1 angle_coeff @angle:c1-c1-os harmonic 78.5 176.93 # SOURCE3_SOURCE5 5 1.1927 angle_coeff @angle:c1-c1-p2 harmonic 68.2 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-p3 harmonic 69.4 169.63 # SOURCE3 2 angle_coeff @angle:c1-c1-p4 harmonic 67.4 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-p5 harmonic 69.5 176.17 # SOURCE3 2 angle_coeff @angle:c1-c1-s4 harmonic 55.8 167.47 # SOURCE3 2 angle_coeff @angle:c1-c1-s6 harmonic 55.4 174.38 # SOURCE3 2 angle_coeff @angle:c1-c1-s harmonic 58.1 179.97 # SOURCE3 1 angle_coeff @angle:c1-c1-sh harmonic 55.8 180.00 # SOURCE3 1 angle_coeff @angle:c1-c1-ss harmonic 56.2 175.60 # SOURCE3_SOURCE5 19 1.3679 angle_coeff @angle:c2-c1-c2 harmonic 60.2 179.37 # SOURCE3_SOURCE5 14 0.3391 angle_coeff @angle:c2-c1-ce harmonic 60.0 179.05 # SOURCE4_SOURCE5 15 0.4210 angle_coeff @angle:c2-c1-n1 harmonic 79.3 180.00 # HF/6-31G* 1 angle_coeff @angle:c2-c1-o harmonic 79.0 179.50 # SOURCE2 1 angle_coeff @angle:c2-c1-s2 harmonic 58.5 172.98 # SOURCE3 1 angle_coeff @angle:c3-c1-c3 harmonic 53.5 180.00 # Guess 0 angle_coeff @angle:c3-c1-cg harmonic 57.8 178.43 # SOURCE4_SOURCE5 134 0.5502 angle_coeff @angle:c3-c1-n1 harmonic 73.2 178.58 # SOURCE4_SOURCE5 245 0.5409 angle_coeff @angle:ca-c1-ca harmonic 54.5 180.00 # Guess 0 angle_coeff @angle:c-c1-c1 harmonic 57.9 180.00 # SOURCE3 1 angle_coeff @angle:cg-c1-ha harmonic 44.4 178.83 # SOURCE3_SOURCE5 60 1.1251 angle_coeff @angle:ch-c1-ha harmonic 44.3 178.83 # SOURCE3_SOURCE5 38 0.3321 angle_coeff @angle:cl-c1-cl harmonic 70.2 180.00 # Guess 0 angle_coeff @angle:f-c1-f harmonic 99.8 180.00 # Guess 0 angle_coeff @angle:i-c1-i harmonic 58.4 180.00 # Guess 0 angle_coeff @angle:n1-c1-n1 harmonic 141.8 102.01 # SOURCE3 1 angle_coeff @angle:n1-c1-n3 harmonic 98.4 176.01 # SOURCE2_SOURCE5 5 0.1498 angle_coeff @angle:n1-c1-nh harmonic 98.2 177.65 # SOURCE4_SOURCE5 18 0.7845 angle_coeff @angle:n1-c1-os harmonic 99.2 178.59 # SOURCE3 1 angle_coeff @angle:n1-c1-p3 harmonic 86.6 171.20 # SOURCE2 1 angle_coeff @angle:n1-c1-ss harmonic 70.1 177.47 # SOURCE3_SOURCE5 15 0.7211 angle_coeff @angle:n2-c1-n2 harmonic 102.9 180.00 # Guess 0 angle_coeff @angle:n2-c1-o harmonic 106.1 172.73 # SOURCE3_SOURCE5 10 0.3647 angle_coeff @angle:n2-c1-s harmonic 73.6 175.91 # SOURCE4_SOURCE5 29 0.2046 angle_coeff @angle:n3-c1-n3 harmonic 91.4 180.00 # Guess 0 angle_coeff @angle:n4-c1-n4 harmonic 86.9 180.00 # Guess 0 angle_coeff @angle:na-c1-na harmonic 90.4 180.00 # Guess 0 angle_coeff @angle:ne-c1-o harmonic 106.0 172.33 # SOURCE3 1 angle_coeff @angle:ne-c1-s harmonic 73.6 175.82 # SOURCE4_SOURCE5 23 0.2168 angle_coeff @angle:nf-c1-o harmonic 106.0 172.33 # SOURCE3 1 angle_coeff @angle:nh-c1-nh harmonic 91.7 180.00 # Guess 0 angle_coeff @angle:n-c1-n harmonic 92.6 180.00 # Guess 0 angle_coeff @angle:no-c1-no harmonic 87.6 180.00 # Guess 0 angle_coeff @angle:oh-c1-oh harmonic 92.9 180.00 # Guess 0 angle_coeff @angle:o-c1-o harmonic 105.0 180.00 # Guess 0 angle_coeff @angle:os-c1-os harmonic 93.4 180.00 # Guess 0 angle_coeff @angle:p2-c1-p2 harmonic 85.4 180.00 # Guess 0 angle_coeff @angle:p3-c1-p3 harmonic 84.4 180.00 # Guess 0 angle_coeff @angle:p4-c1-p4 harmonic 84.4 180.00 # Guess 0 angle_coeff @angle:p5-c1-p5 harmonic 86.2 180.00 # Guess 0 angle_coeff @angle:s2-c1-s2 harmonic 57.5 180.00 # Guess 0 angle_coeff @angle:s4-c1-s4 harmonic 52.6 180.00 # Guess 0 angle_coeff @angle:s6-c1-s6 harmonic 53.3 180.00 # Guess 0 angle_coeff @angle:sh-c1-sh harmonic 54.6 180.00 # Guess 0 angle_coeff @angle:s-c1-s harmonic 57.2 180.00 # Guess 0 angle_coeff @angle:ss-c1-ss harmonic 54.3 180.00 # Guess 0 angle_coeff @angle:br-c2-br harmonic 69.0 115.06 # SOURCE3 1 angle_coeff @angle:br-c2-c2 harmonic 64.5 121.03 # SOURCE4_SOURCE5 18 0.8426 angle_coeff @angle:br-c2-c3 harmonic 64.8 115.32 # SOURCE4_SOURCE5 18 0.6855 angle_coeff @angle:br-c2-ce harmonic 64.3 121.53 # SOURCE4_SOURCE5 18 0.7036 angle_coeff @angle:br-c2-h4 harmonic 42.8 113.73 # SOURCE4_SOURCE5 17 0.5888 angle_coeff @angle:br-c2-ha harmonic 42.9 113.28 # SOURCE3 1 angle_coeff @angle:c1-c2-c1 harmonic 74.6 116.77 # SOURCE3 1 angle_coeff @angle:c1-c2-c2 harmonic 72.3 121.62 # SOURCE3 1 angle_coeff @angle:c1-c2-c3 harmonic 66.2 124.90 # SOURCE4_SOURCE5 44 0.7045 angle_coeff @angle:c1-c2-f harmonic 90.5 124.90 # SOURCE2 1 angle_coeff @angle:c1-c2-ha harmonic 51.1 120.42 # SOURCE3_SOURCE5 30 0.4602 angle_coeff @angle:c2-c2-c2 harmonic 71.5 121.81 # SOURCE3 10 0.3843 angle_coeff @angle:c2-c2-c3 harmonic 66.1 123.63 # SOURCE3_SOURCE5 4623 2.2803 angle_coeff @angle:c2-c2-ca harmonic 71.6 117.00 # SOURCE3 1 angle_coeff @angle:c2-c2-cc harmonic 72.2 117.21 # SOURCE3 2 0.3418 angle_coeff @angle:c2-c2-cd harmonic 72.2 117.21 # SOURCE3 2 angle_coeff @angle:c2-c2-cl harmonic 72.3 123.11 # SOURCE4_SOURCE5 103 1.0574 angle_coeff @angle:c2-c2-cx harmonic 66.5 124.81 # 5/2017 39 1.8529 angle_coeff @angle:c2-c2-cy harmonic 67.5 118.44 # 5/2017 11 1.7549 angle_coeff @angle:c2-c2-f harmonic 90.3 122.87 # SOURCE4_SOURCE5 37 0.6494 angle_coeff @angle:c2-c2-h4 harmonic 49.9 122.67 # SOURCE4_SOURCE5 266 1.3387 angle_coeff @angle:c2-c2-ha harmonic 50.4 120.43 # SOURCE3_SOURCE5 3764 1.3300 angle_coeff @angle:c2-c2-hc harmonic 50.5 119.70 # SOURCE3 1 angle_coeff @angle:c2-c2-hx harmonic 49.2 126.45 # SOURCE3 3 0.0219 angle_coeff @angle:c2-c2-i harmonic 59.3 121.03 # SOURCE3 2 angle_coeff @angle:c2-c2-n1 harmonic 90.1 122.98 # HF/6-31G* 1 angle_coeff @angle:c2-c2-n2 harmonic 89.8 126.01 # SOURCE3 1 angle_coeff @angle:c2-c2-n3 harmonic 88.4 124.55 # SOURCE3 1 angle_coeff @angle:c2-c2-n4 harmonic 83.4 121.52 # SOURCE3 5 1.2656 angle_coeff @angle:c2-c2-n harmonic 86.7 123.67 # SOURCE4_SOURCE5 48 1.8326 angle_coeff @angle:c2-c2-na harmonic 87.2 121.94 # SOURCE3_SOURCE5 35 5.4059 angle_coeff @angle:c2-c2-nh harmonic 86.7 124.99 # SOURCE3 7 0.9929 angle_coeff @angle:c2-c2-no harmonic 85.1 123.46 # SOURCE4_SOURCE5 26 1.6311 angle_coeff @angle:c2-c2-o harmonic 89.8 130.89 # SOURCE3 2 0.0201 angle_coeff @angle:c2-c2-oh harmonic 89.3 122.17 # SOURCE4_SOURCE5 18 1.1206 angle_coeff @angle:c2-c2-os harmonic 88.7 121.87 # SOURCE4_SOURCE5 114 1.6810 angle_coeff @angle:c2-c2-p2 harmonic 88.5 115.10 # SOURCE3 1 angle_coeff @angle:c2-c2-p3 harmonic 78.6 124.83 # SOURCE3 5 2.1222 angle_coeff @angle:c2-c2-p4 harmonic 80.7 119.76 # SOURCE3 1 angle_coeff @angle:c2-c2-p5 harmonic 77.1 125.97 # SOURCE3 1 angle_coeff @angle:c2-c2-s4 harmonic 64.7 119.84 # SOURCE3 1 angle_coeff @angle:c2-c2-s6 harmonic 64.7 120.01 # SOURCE3 1 angle_coeff @angle:c2-c2-s harmonic 63.1 129.37 # SOURCE3 2 angle_coeff @angle:c2-c2-sh harmonic 62.6 125.70 # SOURCE3 3 1.3390 angle_coeff @angle:c2-c2-ss harmonic 64.8 122.35 # SOURCE4_SOURCE5 54 2.2017 angle_coeff @angle:c3-c2-c3 harmonic 64.9 115.65 # SOURCE3_SOURCE5 1743 1.5647 angle_coeff @angle:c3-c2-cc harmonic 65.3 125.19 # CORR_SOURCE5 50 1.5929 angle_coeff @angle:c3-c2-cd harmonic 65.3 125.19 # CORR_SOURCE5 50 1.5929 angle_coeff @angle:c3-c2-ce harmonic 66.1 123.15 # CORR_SOURCE5 2644 2.0746 angle_coeff @angle:c3-c2-cf harmonic 66.1 123.15 # CORR_SOURCE5 2644 2.0746 angle_coeff @angle:c3-c2-h4 harmonic 45.8 119.02 # SOURCE4_SOURCE5 63 1.6077 angle_coeff @angle:c3-c2-ha harmonic 46.4 115.68 # SOURCE3_SOURCE5 3991 1.1961 angle_coeff @angle:c3-c2-hc harmonic 45.6 120.00 # SOURCE3 1 angle_coeff @angle:c3-c2-n2 harmonic 84.0 123.43 # SOURCE4_SOURCE5 388 2.3609 angle_coeff @angle:c3-c2-n harmonic 84.4 114.80 # SOURCE4 12 1.8112 angle_coeff @angle:c3-c2-na harmonic 83.5 117.20 # SOURCE3_SOURCE5 5 0.8937 angle_coeff @angle:c3-c2-ne harmonic 84.7 120.71 # SOURCE3_SOURCE5 11 0.9157 angle_coeff @angle:c3-c2-nf harmonic 84.7 120.71 # SOURCE3_SOURCE5 7 1.3134 angle_coeff @angle:c3-c2-nh harmonic 84.2 116.21 # SOURCE3_SOURCE5 339 2.4814 angle_coeff @angle:c3-c2-o harmonic 85.2 122.82 # SOURCE4_SOURCE5 12 1.1220 angle_coeff @angle:c3-c2-oh harmonic 85.7 115.16 # SOURCE4_SOURCE5 90 2.0675 angle_coeff @angle:c3-c2-os harmonic 86.1 112.80 # SOURCE4_SOURCE5 148 2.4217 angle_coeff @angle:c3-c2-p2 harmonic 82.6 122.74 # SOURCE3 2 angle_coeff @angle:c3-c2-s harmonic 64.7 115.44 # SOURCE3 2 0.0115 angle_coeff @angle:c3-c2-ss harmonic 63.5 119.66 # SOURCE4_SOURCE5 137 2.1299 angle_coeff @angle:ca-c2-ca harmonic 70.1 117.88 # SOURCE3 1 angle_coeff @angle:ca-c2-hc harmonic 48.4 123.30 # SOURCE3 1 angle_coeff @angle:c-c2-c2 harmonic 69.9 120.70 # SOURCE3 1 angle_coeff @angle:c-c2-c3 harmonic 65.9 119.70 # SOURCE3 1 angle_coeff @angle:c-c2-c harmonic 68.7 118.88 # SOURCE3 1 angle_coeff @angle:cc-c2-h4 harmonic 49.8 119.85 # SOURCE4_SOURCE5 23 0.5829 angle_coeff @angle:cc-c2-ha harmonic 50.0 118.75 # SOURCE3_SOURCE5 72 1.1667 angle_coeff @angle:cc-c2-nh harmonic 86.6 123.12 # SOURCE4_SOURCE5 27 1.0384 angle_coeff @angle:cc-c2-o harmonic 91.4 123.59 # SOURCE4_SOURCE5 12 0.0560 angle_coeff @angle:cd-c2-ha harmonic 50.0 118.75 # SOURCE3_SOURCE5 72 1.1667 angle_coeff @angle:ce-c2-cl harmonic 72.1 123.47 # SOURCE4_SOURCE5 41 0.8440 angle_coeff @angle:ce-c2-h4 harmonic 49.7 122.31 # SOURCE4_SOURCE5 220 1.5462 angle_coeff @angle:ce-c2-ha harmonic 50.0 120.45 # SOURCE3_SOURCE5 2139 1.1520 angle_coeff @angle:ce-c2-na harmonic 86.1 124.17 # SOURCE4_SOURCE5 12 1.9766 angle_coeff @angle:ce-c2-nh harmonic 87.8 120.71 # SOURCE4_SOURCE5 243 2.3407 angle_coeff @angle:ce-c2-no harmonic 86.1 119.65 # SOURCE4_SOURCE5 10 0.9817 angle_coeff @angle:ce-c2-o harmonic 92.0 123.37 # SOURCE4_SOURCE5 14 0.7592 angle_coeff @angle:ce-c2-oh harmonic 88.6 123.13 # SOURCE4_SOURCE5 104 1.7734 angle_coeff @angle:ce-c2-os harmonic 88.0 122.80 # SOURCE4_SOURCE5 149 2.3406 angle_coeff @angle:cf-c2-ha harmonic 50.0 120.45 # SOURCE3_SOURCE5 2017 1.1895 angle_coeff @angle:c-c2-ha harmonic 48.2 121.33 # SOURCE3 4 0.2462 angle_coeff @angle:c-c2-hc harmonic 48.5 119.70 # SOURCE3 1 angle_coeff @angle:cl-c2-cl harmonic 83.0 114.34 # SOURCE4_SOURCE5 29 0.6417 angle_coeff @angle:cl-c2-h4 harmonic 49.5 113.54 # SOURCE4_SOURCE5 33 0.7337 angle_coeff @angle:cl-c2-ha harmonic 49.6 113.20 # SOURCE3 1 angle_coeff @angle:cx-c2-ha harmonic 47.0 116.23 # 5/2017 49 1.0274 angle_coeff @angle:f-c2-f harmonic 120.2 111.64 # SOURCE2_SOURCE5 12 0.8567 angle_coeff @angle:f-c2-ha harmonic 66.8 110.00 # SOURCE2 1 angle_coeff @angle:h4-c2-n2 harmonic 64.8 120.99 # SOURCE4_SOURCE5 77 1.9305 angle_coeff @angle:h4-c2-n harmonic 62.6 113.44 # SOURCE4_SOURCE5 78 1.0580 angle_coeff @angle:h4-c2-na harmonic 62.7 112.97 # SOURCE4_SOURCE5 27 0.6876 angle_coeff @angle:h4-c2-ne harmonic 64.9 119.51 # SOURCE4_SOURCE5 52 1.6395 angle_coeff @angle:h4-c2-nh harmonic 62.6 115.08 # SOURCE4_SOURCE5 109 1.1974 angle_coeff @angle:h4-c2-no harmonic 60.9 113.38 # SOURCE4_SOURCE5 20 0.1373 angle_coeff @angle:h4-c2-os harmonic 64.0 113.73 # SOURCE3_SOURCE5 89 1.3113 angle_coeff @angle:h4-c2-ss harmonic 43.6 116.67 # SOURCE3_SOURCE5 49 1.4612 angle_coeff @angle:h5-c2-n2 harmonic 64.5 121.70 # SOURCE4_SOURCE5 71 2.1538 angle_coeff @angle:h5-c2-na harmonic 59.2 126.39 # SOURCE3 4 0.3299 angle_coeff @angle:h5-c2-ne harmonic 64.7 119.85 # SOURCE4_SOURCE5 44 1.3576 angle_coeff @angle:h5-c2-nh harmonic 62.9 113.91 # SOURCE4_SOURCE5 119 0.8516 angle_coeff @angle:ha-c2-ha harmonic 37.7 116.90 # SOURCE3_SOURCE5 1456 0.6313 angle_coeff @angle:ha-c2-n1 harmonic 64.0 120.76 # SOURCE3 8 0.6632 angle_coeff @angle:ha-c2-n2 harmonic 64.9 120.54 # SOURCE3 92 1.4571 angle_coeff @angle:ha-c2-n3 harmonic 64.7 113.54 # SOURCE3 1 angle_coeff @angle:ha-c2-n harmonic 62.6 113.40 # SOURCE3 4 1.2182 angle_coeff @angle:ha-c2-na harmonic 62.8 112.42 # SOURCE3 8 0.6507 angle_coeff @angle:ha-c2-ne harmonic 64.4 121.18 # SOURCE3 68 0.6824 angle_coeff @angle:ha-c2-nf harmonic 64.4 121.18 # SOURCE3 68 angle_coeff @angle:ha-c2-nh harmonic 62.2 116.68 # SOURCE3 13 2.5734 angle_coeff @angle:ha-c2-no harmonic 61.2 112.14 # SOURCE3 2 0.0264 angle_coeff @angle:ha-c2-o harmonic 67.9 117.23 # SOURCE3 2 0.0201 angle_coeff @angle:ha-c2-oh harmonic 64.1 116.18 # SOURCE3 2 angle_coeff @angle:ha-c2-os harmonic 64.3 112.69 # SOURCE3 13 2.5851 angle_coeff @angle:ha-c2-p2 harmonic 57.1 121.48 # SOURCE3 122 0.4329 angle_coeff @angle:ha-c2-p3 harmonic 53.3 114.31 # SOURCE3 3 angle_coeff @angle:ha-c2-p4 harmonic 52.8 117.86 # SOURCE3 1 angle_coeff @angle:ha-c2-p5 harmonic 52.0 116.00 # SOURCE3_SOURCE5 6 0.1220 angle_coeff @angle:ha-c2-pe harmonic 56.4 121.40 # SOURCE3_SOURCE5 119 0.8904 angle_coeff @angle:ha-c2-pf harmonic 56.4 121.40 # SOURCE3_SOURCE5 15 1.6416 angle_coeff @angle:ha-c2-s2 harmonic 46.6 118.74 # SOURCE3 2 angle_coeff @angle:ha-c2-s4 harmonic 43.2 115.30 # SOURCE3 2 angle_coeff @angle:ha-c2-s harmonic 43.8 115.70 # SOURCE3 2 angle_coeff @angle:ha-c2-s6 harmonic 43.0 116.60 # SOURCE3 2 angle_coeff @angle:ha-c2-sh harmonic 43.3 111.74 # SOURCE3 1 angle_coeff @angle:ha-c2-ss harmonic 43.6 116.72 # SOURCE3 7 2.7543 angle_coeff @angle:hc-c2-hc harmonic 37.4 118.92 # SOURCE3 1 angle_coeff @angle:hc-c2-n2 harmonic 65.0 120.40 # SOURCE3 1 angle_coeff @angle:hc-c2-n harmonic 62.5 114.04 # SOURCE3 1 angle_coeff @angle:hc-c2-na harmonic 61.0 119.10 # SOURCE3 1 angle_coeff @angle:hc-c2-nh harmonic 63.1 113.36 # SOURCE3 1 angle_coeff @angle:hc-c2-no harmonic 61.2 112.12 # SOURCE3 1 angle_coeff @angle:hc-c2-oh harmonic 64.1 116.22 # SOURCE3 1 angle_coeff @angle:hc-c2-os harmonic 63.3 116.11 # SOURCE3 1 angle_coeff @angle:hc-c2-p3 harmonic 52.6 117.19 # SOURCE3 1 angle_coeff @angle:hc-c2-p5 harmonic 51.2 119.58 # SOURCE3 1 angle_coeff @angle:hc-c2-s4 harmonic 43.1 116.12 # SOURCE3 1 angle_coeff @angle:hc-c2-s6 harmonic 43.2 115.45 # SOURCE3 1 angle_coeff @angle:hc-c2-sh harmonic 42.6 115.63 # SOURCE3 1 angle_coeff @angle:hc-c2-ss harmonic 43.8 115.62 # SOURCE3 1 angle_coeff @angle:hx-c2-n4 harmonic 58.7 113.03 # SOURCE3 3 0.3873 angle_coeff @angle:i-c2-i harmonic 66.1 117.94 # SOURCE3 1 angle_coeff @angle:n1-c2-n1 harmonic 113.5 124.15 # HF/6-31G* 1 angle_coeff @angle:n2-c2-n2 harmonic 120.8 113.82 # SOURCE3 1 angle_coeff @angle:n2-c2-n4 harmonic 109.7 112.97 # SOURCE4_SOURCE5 13 0.4034 angle_coeff @angle:n2-c2-na harmonic 110.3 123.62 # SOURCE3 1 angle_coeff @angle:n2-c2-nh harmonic 110.7 124.27 # SOURCE3 12 2.4114 angle_coeff @angle:n2-c2-oh harmonic 114.0 122.08 # SOURCE3 1 angle_coeff @angle:n2-c2-os harmonic 114.1 119.78 # SOURCE4_SOURCE5 55 1.3881 angle_coeff @angle:n2-c2-ss harmonic 79.3 129.77 # SOURCE3 1 angle_coeff @angle:n3-c2-n3 harmonic 113.3 118.47 # SOURCE3 1 angle_coeff @angle:n4-c2-n4 harmonic 102.3 113.93 # SOURCE3 1 angle_coeff @angle:n4-c2-ss harmonic 80.7 116.27 # SOURCE4_SOURCE5 14 2.4226 angle_coeff @angle:na-c2-na harmonic 112.7 109.33 # SOURCE3 3 3.0187 angle_coeff @angle:ne-c2-nh harmonic 110.7 123.46 # CORR_SOURCE5 241 2.3941 angle_coeff @angle:ne-c2-os harmonic 114.2 118.76 # SOURCE4 5 0.3382 angle_coeff @angle:ne-c2-ss harmonic 82.2 120.51 # SOURCE4_SOURCE5 32 2.1160 angle_coeff @angle:nf-c2-nh harmonic 110.7 123.46 # CORR_SOURCE5 241 2.3941 angle_coeff @angle:nh-c2-nh harmonic 112.1 112.82 # SOURCE4_SOURCE5 689 1.9577 angle_coeff @angle:nh-c2-oh harmonic 111.9 117.11 # SOURCE4_SOURCE5 15 0.8639 angle_coeff @angle:nh-c2-os harmonic 112.5 114.30 # SOURCE4_SOURCE5 50 1.3395 angle_coeff @angle:nh-c2-ss harmonic 84.3 111.55 # SOURCE4 37 1.1778 angle_coeff @angle:n-c2-n2 harmonic 110.8 122.82 # SOURCE3_SOURCE5 46 2.2661 angle_coeff @angle:n-c2-n harmonic 110.9 113.23 # SOURCE3 1 angle_coeff @angle:n-c2-na harmonic 114.9 105.42 # SOURCE3 1 angle_coeff @angle:n-c2-ne harmonic 109.3 125.34 # SOURCE4_SOURCE5 25 1.6082 angle_coeff @angle:n-c2-nh harmonic 113.4 109.35 # SOURCE4_SOURCE5 61 1.6924 angle_coeff @angle:no-c2-no harmonic 106.9 113.90 # SOURCE3 1 angle_coeff @angle:n-c2-ss harmonic 84.3 111.19 # SOURCE4_SOURCE5 24 0.6195 angle_coeff @angle:oh-c2-oh harmonic 115.4 114.33 # SOURCE3 1 angle_coeff @angle:o-c2-o harmonic 122.3 121.69 # SOURCE3 1 angle_coeff @angle:o-c2-oh harmonic 116.6 121.23 # SOURCE4_SOURCE5 12 0.0958 angle_coeff @angle:o-c2-s harmonic 80.4 127.68 # SOURCE3 2 0.0547 angle_coeff @angle:os-c2-os harmonic 113.3 115.05 # SOURCE3_SOURCE5 6 1.2203 angle_coeff @angle:p2-c2-p2 harmonic 106.7 129.80 # SOURCE3 1 angle_coeff @angle:p3-c2-p3 harmonic 102.9 115.54 # SOURCE3 1 angle_coeff @angle:p5-c2-p5 harmonic 98.6 121.85 # SOURCE3 1 angle_coeff @angle:s4-c2-s4 harmonic 63.8 120.32 # SOURCE3 1 angle_coeff @angle:s4-c2-s6 harmonic 63.9 119.95 # SOURCE3 1 angle_coeff @angle:s6-c2-s6 harmonic 63.9 119.97 # SOURCE3 1 angle_coeff @angle:sh-c2-sh harmonic 65.7 110.48 # SOURCE3 1 angle_coeff @angle:sh-c2-ss harmonic 64.5 117.82 # SOURCE3 1 angle_coeff @angle:s-c2-s harmonic 64.4 121.67 # SOURCE3 1 angle_coeff @angle:ss-c2-ss harmonic 65.7 116.40 # SOURCE3_SOURCE5 22 2.3993 angle_coeff @angle:br-c3-br harmonic 67.6 109.74 # SOURCE4_SOURCE5 24 0.9971 angle_coeff @angle:br-c3-c1 harmonic 63.8 111.80 # SOURCE2 3 0.2160 angle_coeff @angle:br-c3-c3 harmonic 63.9 110.01 # SOURCE3_SOURCE5 216 1.1568 angle_coeff @angle:br-c3-c harmonic 64.3 108.92 # SOURCE4_SOURCE5 35 2.3703 angle_coeff @angle:br-c3-h1 harmonic 42.4 105.07 # SOURCE3_SOURCE5 175 0.8275 angle_coeff @angle:br-c3-h2 harmonic 42.1 106.80 # SOURCE4_SOURCE5 25 0.8044 angle_coeff @angle:br-c3-hc harmonic 42.1 106.50 # SOURCE3 1 angle_coeff @angle:c1-c3-c1 harmonic 68.4 110.11 # SOURCE2_SOURCE5 11 0.3454 angle_coeff @angle:c1-c3-c2 harmonic 67.2 110.92 # SOURCE4_SOURCE5 35 0.5903 angle_coeff @angle:c1-c3-c3 harmonic 66.3 111.71 # SOURCE4_SOURCE5 624 1.1320 angle_coeff @angle:c1-c3-ca harmonic 67.0 110.89 # SOURCE4_SOURCE5 78 1.1306 angle_coeff @angle:c1-c3-cc harmonic 66.4 114.19 # CORR_SOURCE5 15 0.1283 angle_coeff @angle:c1-c3-cd harmonic 66.4 114.19 # CORR_SOURCE5 15 0.1283 angle_coeff @angle:c1-c3-cl harmonic 72.4 110.63 # SOURCE2 3 1.2257 angle_coeff @angle:c1-c3-h1 harmonic 48.9 109.24 # SOURCE4_SOURCE5 436 0.5758 angle_coeff @angle:c1-c3-hc harmonic 48.9 109.41 # SOURCE3_SOURCE5 495 0.5104 angle_coeff @angle:c1-c3-hx harmonic 48.3 112.04 # SOURCE4_SOURCE5 52 0.3815 angle_coeff @angle:c1-c3-n3 harmonic 84.8 112.73 # SOURCE4_SOURCE5 99 0.7675 angle_coeff @angle:c1-c3-n4 harmonic 83.7 112.06 # SOURCE4_SOURCE5 25 0.5395 angle_coeff @angle:c1-c3-n harmonic 85.0 112.38 # SOURCE4_SOURCE5 55 0.9540 angle_coeff @angle:c1-c3-nh harmonic 84.8 112.57 # SOURCE4_SOURCE5 21 0.9525 angle_coeff @angle:c1-c3-oh harmonic 87.2 109.44 # SOURCE4_SOURCE5 127 0.9878 angle_coeff @angle:c1-c3-os harmonic 87.2 109.00 # SOURCE4_SOURCE5 87 0.9531 angle_coeff @angle:c2-c3-c2 harmonic 65.9 112.00 # SOURCE4_SOURCE5 453 0.8153 angle_coeff @angle:c2-c3-c3 harmonic 65.5 111.56 # SOURCE4_SOURCE5 9345 1.7373 angle_coeff @angle:c2-c3-ca harmonic 65.7 112.49 # SOURCE4_SOURCE5 475 1.6791 angle_coeff @angle:c2-c3-cc harmonic 66.1 111.91 # CORR_SOURCE5 65 1.7402 angle_coeff @angle:c2-c3-cd harmonic 66.1 111.91 # CORR_SOURCE5 65 1.7402 angle_coeff @angle:c2-c3-ce harmonic 65.9 111.81 # CORR_SOURCE5 85 1.8411 angle_coeff @angle:c2-c3-cf harmonic 65.9 111.81 # CORR_SOURCE5 85 1.8411 angle_coeff @angle:c2-c3-cl harmonic 71.9 110.51 # SOURCE4_SOURCE5 60 1.4762 angle_coeff @angle:c2-c3-cx harmonic 65.6 112.17 # 5/2017 59 1.2898 angle_coeff @angle:c2-c3-cy harmonic 68.6 101.79 # 5/2017 106 1.1242 angle_coeff @angle:c2-c3-f harmonic 88.4 110.76 # SOURCE4_SOURCE5 69 0.5776 angle_coeff @angle:c2-c3-h1 harmonic 47.6 109.96 # SOURCE3_SOURCE5 2169 0.9645 angle_coeff @angle:c2-c3-h2 harmonic 47.2 111.69 # SOURCE4_SOURCE5 49 0.9061 angle_coeff @angle:c2-c3-hc harmonic 47.5 110.36 # SOURCE3_SOURCE5 11033 0.8531 angle_coeff @angle:c2-c3-hx harmonic 47.3 111.34 # SOURCE4_SOURCE5 56 0.8089 angle_coeff @angle:c2-c3-n2 harmonic 85.0 108.72 # SOURCE4_SOURCE5 36 1.3485 angle_coeff @angle:c2-c3-n3 harmonic 84.0 111.42 # SOURCE4_SOURCE5 447 1.5436 angle_coeff @angle:c2-c3-n harmonic 84.1 111.29 # SOURCE4_SOURCE5 180 1.8899 angle_coeff @angle:c2-c3-na harmonic 83.4 113.27 # SOURCE4_SOURCE5 78 1.2929 angle_coeff @angle:c2-c3-nh harmonic 84.4 110.41 # SOURCE4_SOURCE5 134 1.7670 angle_coeff @angle:c2-c3-oh harmonic 85.5 110.35 # SOURCE4_SOURCE5 793 1.4429 angle_coeff @angle:c2-c3-os harmonic 86.0 108.56 # SOURCE4_SOURCE5 763 1.7474 angle_coeff @angle:c2-c3-s4 harmonic 63.9 109.89 # SOURCE4_SOURCE5 19 0.8365 angle_coeff @angle:c2-c3-ss harmonic 65.1 104.97 # SOURCE3 2 2.2248 angle_coeff @angle:c3-c3-c3 harmonic 64.9 111.51 # SOURCE3_SOURCE5 61999 1.8007 angle_coeff @angle:c3-c3-ca harmonic 65.2 112.07 # SOURCE4_SOURCE5 11982 1.5875 angle_coeff @angle:c3-c3-cc harmonic 65.5 111.93 # CORR_SOURCE5 2280 1.5614 angle_coeff @angle:c3-c3-cd harmonic 65.5 111.93 # CORR_SOURCE5 2280 1.5614 angle_coeff @angle:c3-c3-ce harmonic 65.5 110.92 # CORR_SOURCE5 1159 1.8552 angle_coeff @angle:c3-c3-cf harmonic 65.5 110.92 # CORR_SOURCE5 1159 1.8552 angle_coeff @angle:c3-c3-cl harmonic 71.5 110.41 # SOURCE3_SOURCE5 824 0.9824 angle_coeff @angle:c3-c3-cx harmonic 65.2 111.36 # 5/2017 561 2.5219 angle_coeff @angle:c3-c3-cy harmonic 64.7 112.43 # 5/2017 317 1.3511 angle_coeff @angle:c3-c3-f harmonic 87.9 109.24 # SOURCE3_SOURCE5 785 1.1106 angle_coeff @angle:c3-c3-h1 harmonic 46.9 109.56 # SOURCE3_SOURCE5 55294 0.8125 angle_coeff @angle:c3-c3-h2 harmonic 46.7 110.22 # SOURCE3_SOURCE5 1083 0.9457 angle_coeff @angle:c3-c3-hc harmonic 46.8 109.80 # SOURCE3_SOURCE5 179054 0.7972 angle_coeff @angle:c3-c3-hx harmonic 46.7 110.56 # SOURCE3_SOURCE5 1758 0.9658 angle_coeff @angle:c3-c3-i harmonic 60.8 111.15 # SOURCE3_SOURCE5 48 1.3033 angle_coeff @angle:c3-c3-n1 harmonic 84.9 108.98 # SOURCE4_SOURCE5 20 0.8416 angle_coeff @angle:c3-c3-n2 harmonic 84.1 108.80 # SOURCE3_SOURCE5 665 2.1214 angle_coeff @angle:c3-c3-n3 harmonic 83.3 111.04 # SOURCE3_SOURCE5 12086 1.5519 angle_coeff @angle:c3-c3-n4 harmonic 81.0 114.21 # SOURCE4_SOURCE5 1537 2.4293 angle_coeff @angle:c3-c3-n harmonic 83.2 111.61 # SOURCE3_SOURCE5 3543 1.6672 angle_coeff @angle:c3-c3-na harmonic 82.7 112.88 # SOURCE4_SOURCE5 1677 1.4742 angle_coeff @angle:c3-c3-nh harmonic 83.5 110.46 # SOURCE4_SOURCE5 3983 1.4189 angle_coeff @angle:c3-c3-no harmonic 82.1 109.41 # SOURCE4_SOURCE5 111 1.3831 angle_coeff @angle:c3-c3-o harmonic 85.9 113.01 # SOURCE4_SOURCE5 31 1.2728 angle_coeff @angle:c3-c3-oh harmonic 84.6 110.19 # SOURCE3_SOURCE5 10188 1.4761 angle_coeff @angle:c3-c3-os harmonic 85.3 107.97 # SOURCE3_SOURCE5 11384 1.3754 angle_coeff @angle:c3-c3-p3 harmonic 79.4 113.36 # SOURCE4_SOURCE5 47 0.9033 angle_coeff @angle:c3-c3-p5 harmonic 80.5 112.02 # SOURCE4_SOURCE5 346 1.5599 angle_coeff @angle:c3-c3-s4 harmonic 63.5 110.12 # SOURCE4_SOURCE5 117 0.9869 angle_coeff @angle:c3-c3-s6 harmonic 64.0 110.22 # SOURCE4_SOURCE5 420 1.6420 angle_coeff @angle:c3-c3-sh harmonic 62.3 113.13 # SOURCE4_SOURCE5 226 1.3868 angle_coeff @angle:c3-c3-ss harmonic 63.2 110.27 # SOURCE3_SOURCE5 1315 1.5441 angle_coeff @angle:c3-c3-sy harmonic 64.1 109.92 # SOURCE4_SOURCE5 62 0.8825 angle_coeff @angle:ca-c3-ca harmonic 65.6 112.24 # SOURCE4_SOURCE5 1062 1.7394 angle_coeff @angle:ca-c3-cc harmonic 65.7 112.88 # CORR_SOURCE5 146 1.4369 angle_coeff @angle:ca-c3-cd harmonic 65.7 112.88 # CORR_SOURCE5 146 1.4369 angle_coeff @angle:ca-c3-ce harmonic 65.6 112.21 # SOURCE4_SOURCE5 144 1.2359 angle_coeff @angle:ca-c3-cl harmonic 71.6 110.98 # SOURCE4_SOURCE5 62 0.7657 angle_coeff @angle:ca-c3-cx harmonic 65.4 112.62 # 5/2017 19 2.0061 angle_coeff @angle:ca-c3-f harmonic 87.8 111.77 # SOURCE4_SOURCE5 1080 0.3344 angle_coeff @angle:ca-c3-h1 harmonic 47.5 109.56 # SOURCE3_SOURCE5 3349 0.8812 angle_coeff @angle:ca-c3-h2 harmonic 47.5 109.70 # SOURCE4_SOURCE5 86 1.1507 angle_coeff @angle:ca-c3-hc harmonic 47.3 110.47 # SOURCE3_SOURCE5 13973 0.8325 angle_coeff @angle:ca-c3-hx harmonic 47.1 111.45 # SOURCE4_SOURCE5 113 0.5046 angle_coeff @angle:ca-c3-n2 harmonic 83.4 112.39 # SOURCE4_SOURCE5 58 1.2061 angle_coeff @angle:ca-c3-n3 harmonic 83.5 112.16 # SOURCE4_SOURCE5 1125 1.2435 angle_coeff @angle:ca-c3-n4 harmonic 81.7 113.80 # SOURCE4_SOURCE5 79 2.4049 angle_coeff @angle:ca-c3-n harmonic 83.5 112.38 # SOURCE4_SOURCE5 512 1.5411 angle_coeff @angle:ca-c3-na harmonic 83.3 112.87 # SOURCE4_SOURCE5 240 1.5673 angle_coeff @angle:ca-c3-nc harmonic 86.0 106.51 # SOURCE3 1 angle_coeff @angle:ca-c3-nd harmonic 86.0 106.51 # SOURCE3 1 angle_coeff @angle:ca-c3-nh harmonic 83.9 111.39 # SOURCE4_SOURCE5 349 0.9955 angle_coeff @angle:ca-c3-oh harmonic 85.2 110.62 # SOURCE4_SOURCE5 1007 1.2078 angle_coeff @angle:ca-c3-os harmonic 85.6 108.95 # SOURCE4_SOURCE5 1123 1.1238 angle_coeff @angle:ca-c3-p5 harmonic 80.2 113.60 # SOURCE4_SOURCE5 41 1.4171 angle_coeff @angle:ca-c3-s6 harmonic 63.9 111.54 # SOURCE4_SOURCE5 38 1.2112 angle_coeff @angle:ca-c3-ss harmonic 63.3 111.02 # SOURCE4_SOURCE5 226 1.6105 angle_coeff @angle:ca-c3-sx harmonic 63.3 110.78 # SOURCE4_SOURCE5 40 0.6145 angle_coeff @angle:c-c3-c1 harmonic 66.4 112.38 # SOURCE4_SOURCE5 32 1.1114 angle_coeff @angle:c-c3-c2 harmonic 65.8 111.33 # SOURCE4_SOURCE5 282 2.0882 angle_coeff @angle:c-c3-c3 harmonic 65.3 111.04 # SOURCE3_SOURCE5 8161 1.7693 angle_coeff @angle:c-c3-c harmonic 65.4 111.63 # SOURCE4_SOURCE5 409 2.2030 angle_coeff @angle:c-c3-ca harmonic 65.8 111.01 # SOURCE4_SOURCE5 1282 1.7239 angle_coeff @angle:c-c3-cc harmonic 65.5 113.17 # CORR_SOURCE5 164 1.3730 angle_coeff @angle:cc-c3-cc harmonic 66.2 112.39 # CORR_SOURCE5 14 0.8688 angle_coeff @angle:cc-c3-cd harmonic 66.0 112.89 # SOURCE3_SOURCE5 10 1.0674 angle_coeff @angle:cc-c3-cx harmonic 65.9 111.78 # 5/2017 7 1.7201 angle_coeff @angle:c-c3-cd harmonic 65.5 113.17 # CORR_SOURCE5 164 1.3730 angle_coeff @angle:c-c3-ce harmonic 65.5 111.89 # SOURCE4_SOURCE5 75 1.6968 angle_coeff @angle:cc-c3-f harmonic 88.5 111.31 # CORR_SOURCE5 105 0.4710 angle_coeff @angle:cc-c3-h1 harmonic 47.9 109.64 # SOURCE3_SOURCE5 1145 0.8896 angle_coeff @angle:cc-c3-hc harmonic 47.7 110.49 # SOURCE3_SOURCE5 6781 0.7714 angle_coeff @angle:cc-c3-hx harmonic 47.6 111.01 # SOURCE4_SOURCE5 19 0.7303 angle_coeff @angle:c-c3-cl harmonic 71.7 110.41 # SOURCE4_SOURCE5 146 1.5057 angle_coeff @angle:cc-c3-n2 harmonic 84.6 110.31 # SOURCE4_SOURCE5 32 0.5465 angle_coeff @angle:cc-c3-n3 harmonic 84.4 111.09 # CORR_SOURCE5 192 1.4026 angle_coeff @angle:cc-c3-n4 harmonic 81.5 115.58 # SOURCE4_SOURCE5 12 1.1723 angle_coeff @angle:cc-c3-n harmonic 84.2 111.76 # CORR_SOURCE5 51 1.5321 angle_coeff @angle:cc-c3-na harmonic 83.6 113.15 # SOURCE4_SOURCE5 18 0.7152 angle_coeff @angle:cc-c3-nc harmonic 86.2 107.04 # SOURCE3 2 angle_coeff @angle:cc-c3-nh harmonic 83.9 112.34 # CORR_SOURCE5 25 1.8212 angle_coeff @angle:cc-c3-oh harmonic 85.4 111.16 # CORR_SOURCE5 187 1.3741 angle_coeff @angle:cc-c3-os harmonic 86.1 108.90 # CORR_SOURCE5 213 1.1488 angle_coeff @angle:cc-c3-p5 harmonic 79.5 116.23 # SOURCE4_SOURCE5 12 0.7766 angle_coeff @angle:cc-c3-sh harmonic 62.5 114.02 # SOURCE3 1 angle_coeff @angle:cc-c3-ss harmonic 63.4 111.16 # CORR_SOURCE5 65 0.8483 angle_coeff @angle:c-c3-cx harmonic 65.6 111.16 # 5/2017 39 1.9942 angle_coeff @angle:cd-c3-cd harmonic 66.2 112.39 # CORR_SOURCE5 14 0.8688 angle_coeff @angle:cd-c3-f harmonic 88.5 111.31 # CORR_SOURCE5 105 0.4710 angle_coeff @angle:cd-c3-h1 harmonic 47.9 109.64 # SOURCE3_SOURCE5 1145 0.8896 angle_coeff @angle:cd-c3-hc harmonic 47.7 110.49 # SOURCE3_SOURCE5 6781 0.7714 angle_coeff @angle:cd-c3-n3 harmonic 84.4 111.09 # CORR_SOURCE5 192 1.4026 angle_coeff @angle:cd-c3-n harmonic 84.2 111.76 # CORR_SOURCE5 51 1.5321 angle_coeff @angle:cd-c3-nd harmonic 86.2 107.04 # SOURCE3 2 angle_coeff @angle:cd-c3-nh harmonic 83.9 112.34 # CORR_SOURCE5 25 1.8212 angle_coeff @angle:cd-c3-oh harmonic 85.4 111.16 # CORR_SOURCE5 187 1.3741 angle_coeff @angle:cd-c3-os harmonic 86.1 108.90 # CORR_SOURCE5 213 1.1488 angle_coeff @angle:cd-c3-sh harmonic 62.5 114.02 # SOURCE3 1 angle_coeff @angle:cd-c3-ss harmonic 63.4 111.16 # CORR_SOURCE5 65 0.8483 angle_coeff @angle:ce-c3-ce harmonic 65.8 111.47 # SOURCE4_SOURCE5 53 0.5207 angle_coeff @angle:ce-c3-cy harmonic 68.2 102.67 # 5/2017 14 0.3027 angle_coeff @angle:ce-c3-h1 harmonic 47.5 109.54 # CORR_SOURCE5 252 0.8257 angle_coeff @angle:ce-c3-hc harmonic 47.2 110.59 # SOURCE3_SOURCE5 2438 0.7216 angle_coeff @angle:ce-c3-n3 harmonic 83.7 111.76 # CORR_SOURCE5 83 0.9878 angle_coeff @angle:ce-c3-n harmonic 84.3 110.22 # SOURCE4_SOURCE5 16 1.1101 angle_coeff @angle:ce-c3-oh harmonic 85.0 111.19 # SOURCE4_SOURCE5 74 1.5577 angle_coeff @angle:ce-c3-os harmonic 85.4 109.50 # SOURCE4_SOURCE5 71 1.9041 angle_coeff @angle:ce-c3-ss harmonic 63.3 110.72 # SOURCE4_SOURCE5 19 1.8179 angle_coeff @angle:c-c3-f harmonic 88.1 110.00 # SOURCE4_SOURCE5 101 0.9951 angle_coeff @angle:cf-c3-cy harmonic 68.1 102.91 # 5/2017 58 0.2151 angle_coeff @angle:cf-c3-h1 harmonic 47.5 109.54 # CORR_SOURCE5 252 0.8257 angle_coeff @angle:cf-c3-hc harmonic 47.3 110.59 # SOURCE3_SOURCE5 2411 0.7279 angle_coeff @angle:cf-c3-n3 harmonic 83.7 111.76 # CORR_SOURCE5 83 0.9878 angle_coeff @angle:c-c3-h1 harmonic 47.5 108.22 # SOURCE3_SOURCE5 3484 0.9857 angle_coeff @angle:c-c3-h2 harmonic 47.2 109.69 # SOURCE4_SOURCE5 100 1.0452 angle_coeff @angle:c-c3-hc harmonic 47.4 108.77 # SOURCE3_SOURCE5 11750 0.9577 angle_coeff @angle:c-c3-hx harmonic 47.4 108.85 # SOURCE4_SOURCE5 172 0.8753 angle_coeff @angle:cl-c3-cl harmonic 81.4 109.33 # SOURCE2_SOURCE5 325 0.5772 angle_coeff @angle:cl-c3-f harmonic 94.1 109.11 # SOURCE4_SOURCE5 57 0.3048 angle_coeff @angle:cl-c3-h1 harmonic 48.9 106.78 # SOURCE3_SOURCE5 860 0.4999 angle_coeff @angle:cl-c3-h2 harmonic 48.8 106.99 # SOURCE4_SOURCE5 147 0.6435 angle_coeff @angle:cl-c3-hc harmonic 48.7 107.65 # SOURCE2 2 2.2500 angle_coeff @angle:cl-c3-os harmonic 91.0 110.86 # SOURCE4_SOURCE5 26 1.1129 angle_coeff @angle:cl-c3-ss harmonic 71.1 112.53 # SOURCE4_SOURCE5 39 1.6937 angle_coeff @angle:c-c3-n2 harmonic 84.2 109.67 # SOURCE4_SOURCE5 157 1.3668 angle_coeff @angle:c-c3-n3 harmonic 83.7 111.14 # SOURCE4_SOURCE5 1652 1.6694 angle_coeff @angle:c-c3-n4 harmonic 82.6 110.73 # SOURCE4_SOURCE5 103 1.8311 angle_coeff @angle:c-c3-n harmonic 84.5 109.06 # SOURCE3_SOURCE5 905 1.7615 angle_coeff @angle:c-c3-na harmonic 83.6 111.50 # SOURCE4_SOURCE5 87 1.4027 angle_coeff @angle:c-c3-nh harmonic 84.4 109.35 # SOURCE4_SOURCE5 106 1.8043 angle_coeff @angle:c-c3-oh harmonic 85.6 108.79 # SOURCE4_SOURCE5 824 1.3178 angle_coeff @angle:c-c3-os harmonic 85.3 109.21 # SOURCE3_SOURCE5 429 1.7229 angle_coeff @angle:c-c3-p5 harmonic 81.1 110.85 # SOURCE4_SOURCE5 32 1.9944 angle_coeff @angle:c-c3-s6 harmonic 64.1 110.67 # SOURCE4_SOURCE5 14 2.0336 angle_coeff @angle:c-c3-sh harmonic 63.7 108.72 # SOURCE4_SOURCE5 31 0.7714 angle_coeff @angle:c-c3-ss harmonic 63.8 108.84 # SOURCE3_SOURCE5 149 1.5563 angle_coeff @angle:cx-c3-cx harmonic 64.8 113.94 # 5/2017 20 1.8637 angle_coeff @angle:cx-c3-h1 harmonic 47.3 109.69 # 5/2017 436 0.9458 angle_coeff @angle:cx-c3-hc harmonic 47.2 110.17 # 5/2017 1010 0.9146 angle_coeff @angle:cx-c3-hx harmonic 46.7 112.70 # 5/2017 18 0.2742 angle_coeff @angle:cx-c3-n3 harmonic 83.0 113.16 # 5/2017 64 1.4557 angle_coeff @angle:cx-c3-n4 harmonic 86.4 101.42 # 5/2017 14 0.2262 angle_coeff @angle:cx-c3-n harmonic 83.3 112.36 # 5/2017 46 1.0272 angle_coeff @angle:cx-c3-oh harmonic 85.2 109.98 # 5/2017 120 1.6372 angle_coeff @angle:cx-c3-os harmonic 85.9 107.80 # 5/2017 100 1.5877 angle_coeff @angle:cy-c3-h1 harmonic 47.2 108.54 # 5/2017 253 1.0959 angle_coeff @angle:cy-c3-hc harmonic 46.7 110.77 # 5/2017 523 0.9204 angle_coeff @angle:cy-c3-n3 harmonic 82.3 113.90 # 5/2017 10 1.3405 angle_coeff @angle:cy-c3-oh harmonic 84.3 111.44 # 5/2017 209 0.6217 angle_coeff @angle:cy-c3-os harmonic 85.7 107.20 # 5/2017 11 1.1994 angle_coeff @angle:f-c3-f harmonic 121.6 107.36 # SOURCE2_SOURCE5 1178 0.5429 angle_coeff @angle:f-c3-h1 harmonic 66.9 107.90 # SOURCE3_SOURCE5 181 0.5803 angle_coeff @angle:f-c3-h2 harmonic 66.6 108.79 # SOURCE3_SOURCE5 66 0.6474 angle_coeff @angle:f-c3-h3 harmonic 66.2 110.08 # SOURCE4_SOURCE5 45 0.6178 angle_coeff @angle:f-c3-hc harmonic 66.6 108.92 # SOURCE2 5 3.0534 angle_coeff @angle:f-c3-n2 harmonic 112.9 110.40 # SOURCE2 3 2.6470 angle_coeff @angle:f-c3-os harmonic 114.4 110.58 # SOURCE4_SOURCE5 114 1.2792 angle_coeff @angle:f-c3-p5 harmonic 107.1 107.61 # SOURCE4_SOURCE5 35 1.1282 angle_coeff @angle:f-c3-s6 harmonic 83.9 109.68 # SOURCE4_SOURCE5 57 0.4273 angle_coeff @angle:f-c3-ss harmonic 81.9 111.75 # SOURCE4_SOURCE5 38 1.8571 angle_coeff @angle:h1-c3-h1 harmonic 38.8 108.46 # SOURCE3_SOURCE5 50971 0.8222 angle_coeff @angle:h1-c3-n1 harmonic 62.8 107.99 # HF/6-31G*_SOURCE5 7 0.3554 angle_coeff @angle:h1-c3-n2 harmonic 61.1 109.81 # SOURCE3_SOURCE5 957 1.0346 angle_coeff @angle:h1-c3-n3 harmonic 61.2 109.88 # SOURCE3_SOURCE5 20428 1.2681 angle_coeff @angle:h1-c3-n harmonic 61.5 108.88 # SOURCE3_SOURCE5 6816 1.0842 angle_coeff @angle:h1-c3-na harmonic 61.5 108.78 # SOURCE3_SOURCE5 2896 0.9339 angle_coeff @angle:h1-c3-nc harmonic 61.8 108.57 # SOURCE3 6 0.0764 angle_coeff @angle:h1-c3-nd harmonic 61.8 108.57 # SOURCE3 6 angle_coeff @angle:h1-c3-nh harmonic 61.2 109.79 # SOURCE3_SOURCE5 6106 1.0471 angle_coeff @angle:h1-c3-no harmonic 60.0 105.47 # SOURCE4_SOURCE5 73 0.6459 angle_coeff @angle:h1-c3-o harmonic 64.6 116.45 # SOURCE3_SOURCE5 25 1.4798 angle_coeff @angle:h1-c3-oh harmonic 62.5 110.26 # SOURCE3_SOURCE5 7971 1.1355 angle_coeff @angle:h1-c3-os harmonic 62.4 109.78 # SOURCE3_SOURCE5 19982 1.1092 angle_coeff @angle:h1-c3-p5 harmonic 54.6 108.27 # SOURCE4_SOURCE5 222 1.1376 angle_coeff @angle:h1-c3-s4 harmonic 42.9 107.92 # SOURCE3_SOURCE5 496 0.6942 angle_coeff @angle:h1-c3-s harmonic 41.6 112.37 # SOURCE3_SOURCE5 14 0.4580 angle_coeff @angle:h1-c3-s6 harmonic 43.6 107.15 # SOURCE3_SOURCE5 1022 0.8992 angle_coeff @angle:h1-c3-sh harmonic 42.4 108.42 # SOURCE3_SOURCE5 259 1.4350 angle_coeff @angle:h1-c3-ss harmonic 42.5 108.76 # SOURCE3_SOURCE5 3369 1.0506 angle_coeff @angle:h1-c3-sx harmonic 42.6 107.70 # SOURCE3_SOURCE5 201 0.7977 angle_coeff @angle:h1-c3-sy harmonic 43.4 107.88 # SOURCE3_SOURCE5 377 1.1089 angle_coeff @angle:h2-c3-h2 harmonic 38.5 110.20 # SOURCE3_SOURCE5 677 0.8586 angle_coeff @angle:h2-c3-i harmonic 39.1 104.99 # SOURCE3 2 angle_coeff @angle:h2-c3-n2 harmonic 61.0 110.20 # SOURCE3_SOURCE5 69 0.8494 angle_coeff @angle:h2-c3-n3 harmonic 61.3 109.35 # SOURCE4_SOURCE5 660 0.9086 angle_coeff @angle:h2-c3-n harmonic 62.0 107.28 # SOURCE4_SOURCE5 692 1.3634 angle_coeff @angle:h2-c3-na harmonic 62.0 107.31 # SOURCE3_SOURCE5 428 0.9670 angle_coeff @angle:h2-c3-nc harmonic 61.6 109.47 # SOURCE3 10 0.3133 angle_coeff @angle:h2-c3-nd harmonic 61.6 109.47 # SOURCE3 10 angle_coeff @angle:h2-c3-nh harmonic 61.2 110.01 # SOURCE4_SOURCE5 274 1.1061 angle_coeff @angle:h2-c3-no harmonic 59.2 108.27 # SOURCE3_SOURCE5 13 0.4528 angle_coeff @angle:h2-c3-o harmonic 66.8 108.97 # SOURCE3 4 angle_coeff @angle:h2-c3-oh harmonic 62.8 109.43 # SOURCE3_SOURCE5 258 1.6998 angle_coeff @angle:h2-c3-os harmonic 62.4 109.58 # SOURCE3_SOURCE5 2823 0.6377 angle_coeff @angle:h2-c3-s4 harmonic 43.0 107.31 # SOURCE3_SOURCE5 29 0.3344 angle_coeff @angle:h2-c3-s harmonic 42.7 106.75 # SOURCE3 4 angle_coeff @angle:h2-c3-s6 harmonic 43.7 106.51 # SOURCE4_SOURCE5 67 1.0466 angle_coeff @angle:h2-c3-sh harmonic 42.5 107.87 # SOURCE3 6 0.4376 angle_coeff @angle:h2-c3-ss harmonic 42.5 108.33 # SOURCE3_SOURCE5 279 1.1804 angle_coeff @angle:h3-c3-n3 harmonic 61.5 108.73 # SOURCE4_SOURCE5 32 1.8953 angle_coeff @angle:h3-c3-nc harmonic 61.6 109.37 # SOURCE3 1 angle_coeff @angle:h3-c3-nd harmonic 61.6 109.37 # SOURCE3 1 angle_coeff @angle:h3-c3-nh harmonic 61.1 110.20 # SOURCE4_SOURCE5 11 1.4222 angle_coeff @angle:h3-c3-os harmonic 61.9 111.51 # SOURCE4_SOURCE5 44 1.4444 angle_coeff @angle:h3-c3-ss harmonic 42.4 109.09 # SOURCE4_SOURCE5 19 0.8547 angle_coeff @angle:hc-c3-hc harmonic 39.0 107.58 # SOURCE3_SOURCE5 92717 0.5328 angle_coeff @angle:hc-c3-i harmonic 39.1 104.99 # SOURCE3 1 angle_coeff @angle:hc-c3-n2 harmonic 61.2 109.50 # SOURCE3 1 angle_coeff @angle:hc-c3-n3 harmonic 61.2 109.80 # SOURCE2 5 2.0070 angle_coeff @angle:hc-c3-n4 harmonic 60.1 107.90 # SOURCE3 1 angle_coeff @angle:hc-c3-n harmonic 61.4 109.50 # SOURCE3 1 angle_coeff @angle:hc-c3-na harmonic 61.3 109.50 # SOURCE3 1 angle_coeff @angle:hc-c3-nh harmonic 60.7 111.54 # SOURCE3 1 angle_coeff @angle:hc-c3-no harmonic 59.5 107.20 # SOURCE2 1 angle_coeff @angle:hc-c3-oh harmonic 62.8 109.50 # SOURCE3 1 angle_coeff @angle:hc-c3-os harmonic 62.7 108.70 # SOURCE2 13 2.3739 angle_coeff @angle:hc-c3-p2 harmonic 53.6 110.18 # SOURCE3 25 0.4057 angle_coeff @angle:hc-c3-p3 harmonic 53.6 109.89 # SOURCE3_SOURCE5 528 0.6740 angle_coeff @angle:hc-c3-p4 harmonic 54.3 109.45 # SOURCE3_SOURCE5 128 0.4042 angle_coeff @angle:hc-c3-p5 harmonic 54.6 108.43 # SOURCE3_SOURCE5 513 1.0539 angle_coeff @angle:hc-c3-px harmonic 54.6 109.70 # SOURCE3_SOURCE5 103 0.3664 angle_coeff @angle:hc-c3-py harmonic 54.4 109.18 # SOURCE3_SOURCE5 74 0.4506 angle_coeff @angle:hc-c3-s4 harmonic 42.9 107.50 # SOURCE2 1 angle_coeff @angle:hc-c3-s6 harmonic 43.4 108.20 # SOURCE3 1 angle_coeff @angle:hc-c3-sh harmonic 42.5 107.87 # SOURCE2 3 2.0981 angle_coeff @angle:hc-c3-ss harmonic 42.5 108.76 # SOURCE2 3 1.6891 angle_coeff @angle:hx-c3-hx harmonic 38.8 109.75 # SOURCE3_SOURCE5 5075 0.8234 angle_coeff @angle:hx-c3-n4 harmonic 60.1 108.01 # SOURCE3_SOURCE5 6129 1.3658 angle_coeff @angle:i-c3-i harmonic 66.2 113.12 # SOURCE3 1 angle_coeff @angle:n1-c3-n1 harmonic 112.5 105.07 # HF/6-31G* 1 angle_coeff @angle:n2-c3-n2 harmonic 107.6 109.68 # SOURCE3_SOURCE5 6 0.6095 angle_coeff @angle:n2-c3-nh harmonic 106.9 111.27 # SOURCE4_SOURCE5 19 0.9194 angle_coeff @angle:n2-c3-oh harmonic 108.1 111.89 # SOURCE4_SOURCE5 31 0.2948 angle_coeff @angle:n2-c3-os harmonic 108.2 111.04 # SOURCE4_SOURCE5 16 1.7109 angle_coeff @angle:n3-c3-n3 harmonic 106.9 111.23 # SOURCE4_SOURCE5 123 1.3731 angle_coeff @angle:n3-c3-nc harmonic 106.3 113.29 # SOURCE3 1 angle_coeff @angle:n3-c3-nd harmonic 106.3 113.29 # SOURCE3 1 angle_coeff @angle:n3-c3-nh harmonic 107.3 110.61 # SOURCE4_SOURCE5 58 1.2027 angle_coeff @angle:n3-c3-oh harmonic 108.7 110.70 # SOURCE4_SOURCE5 52 0.9667 angle_coeff @angle:n3-c3-os harmonic 109.5 108.51 # SOURCE4_SOURCE5 53 1.7879 angle_coeff @angle:n3-c3-p5 harmonic 103.2 109.41 # SOURCE4_SOURCE5 26 1.5078 angle_coeff @angle:n3-c3-ss harmonic 81.2 107.38 # SOURCE4_SOURCE5 50 1.6843 angle_coeff @angle:n4-c3-n4 harmonic 102.7 113.32 # SOURCE3 1 angle_coeff @angle:na-c3-na harmonic 106.0 113.49 # SOURCE3 1 angle_coeff @angle:na-c3-os harmonic 109.3 109.03 # SOURCE4_SOURCE5 495 0.5894 angle_coeff @angle:nc-c3-nc harmonic 107.9 110.61 # SOURCE3 1 angle_coeff @angle:nc-c3-nh harmonic 106.7 112.43 # SOURCE3 1 angle_coeff @angle:nc-c3-os harmonic 106.5 115.41 # SOURCE3 3 1.0288 angle_coeff @angle:nd-c3-nd harmonic 107.9 110.61 # SOURCE3 1 angle_coeff @angle:nd-c3-nh harmonic 106.7 112.43 # SOURCE3 1 angle_coeff @angle:nd-c3-os harmonic 106.5 115.41 # SOURCE3 3 angle_coeff @angle:nh-c3-nh harmonic 109.7 105.87 # SOURCE3 1 angle_coeff @angle:nh-c3-oh harmonic 108.0 112.27 # SOURCE4_SOURCE5 43 0.9258 angle_coeff @angle:nh-c3-os harmonic 109.2 109.13 # SOURCE4_SOURCE5 47 1.3529 angle_coeff @angle:nh-c3-p5 harmonic 101.8 112.50 # SOURCE4 5 1.7371 angle_coeff @angle:nh-c3-ss harmonic 80.6 109.01 # SOURCE4_SOURCE5 19 2.2237 angle_coeff @angle:n-c3-n2 harmonic 107.0 111.31 # SOURCE4_SOURCE5 12 1.5991 angle_coeff @angle:n-c3-n3 harmonic 107.1 111.11 # SOURCE4_SOURCE5 37 1.6907 angle_coeff @angle:n-c3-n harmonic 106.5 112.65 # SOURCE3_SOURCE5 30 2.1166 angle_coeff @angle:n-c3-nh harmonic 108.3 108.66 # SOURCE4_SOURCE5 26 1.9779 angle_coeff @angle:n-c3-oh harmonic 107.9 112.56 # SOURCE4_SOURCE5 75 1.1310 angle_coeff @angle:no-c3-no harmonic 105.1 105.18 # SOURCE4_SOURCE5 23 1.9192 angle_coeff @angle:n-c3-os harmonic 109.3 109.13 # SOURCE4_SOURCE5 432 0.8256 angle_coeff @angle:n-c3-p5 harmonic 102.7 110.52 # SOURCE4_SOURCE5 12 1.2739 angle_coeff @angle:oh-c3-oh harmonic 110.7 109.90 # SOURCE4_SOURCE5 20 1.5118 angle_coeff @angle:oh-c3-os harmonic 110.7 109.38 # SOURCE4_SOURCE5 280 1.2270 angle_coeff @angle:oh-c3-p5 harmonic 104.2 108.68 # SOURCE4_SOURCE5 77 1.3087 angle_coeff @angle:oh-c3-sh harmonic 78.6 115.46 # SOURCE3 1 angle_coeff @angle:o-c3-o harmonic 113.5 122.30 # SOURCE3 1 angle_coeff @angle:os-c3-os harmonic 110.9 108.29 # SOURCE3_SOURCE5 723 1.0283 angle_coeff @angle:os-c3-p5 harmonic 104.4 107.99 # SOURCE4_SOURCE5 63 2.0205 angle_coeff @angle:os-c3-ss harmonic 81.1 108.59 # SOURCE4_SOURCE5 54 1.6231 angle_coeff @angle:p2-c3-p2 harmonic 104.0 110.48 # SOURCE3 1 angle_coeff @angle:p3-c3-p3 harmonic 104.0 110.16 # SOURCE3 1 angle_coeff @angle:p5-c3-p5 harmonic 105.0 110.13 # SOURCE4 33 2.4116 angle_coeff @angle:p5-c3-ss harmonic 81.4 111.48 # SOURCE4_SOURCE5 12 1.9291 angle_coeff @angle:s4-c3-s4 harmonic 63.5 112.29 # SOURCE3 2 1.2724 angle_coeff @angle:s4-c3-s6 harmonic 63.5 113.52 # SOURCE3 1 angle_coeff @angle:s6-c3-s6 harmonic 64.6 111.22 # SOURCE3_SOURCE5 6 1.7567 angle_coeff @angle:sh-c3-sh harmonic 61.9 116.26 # SOURCE3 1 angle_coeff @angle:sh-c3-ss harmonic 63.5 110.73 # SOURCE3 1 angle_coeff @angle:s-c3-s harmonic 60.1 123.35 # SOURCE3 1 angle_coeff @angle:ss-c3-ss harmonic 63.4 111.44 # SOURCE4_SOURCE5 66 1.6272 angle_coeff @angle:br-ca-br harmonic 67.7 117.60 # SOURCE3 1 angle_coeff @angle:br-ca-ca harmonic 64.2 119.30 # SOURCE3_SOURCE5 640 0.4898 angle_coeff @angle:c1-ca-c1 harmonic 66.8 120.00 # SOURCE3 1 angle_coeff @angle:c1-ca-ca harmonic 67.7 120.00 # SOURCE3 1 angle_coeff @angle:c2-ca-c2 harmonic 69.5 120.00 # SOURCE3 1 angle_coeff @angle:c2-ca-ca harmonic 68.9 120.60 # SOURCE3 1 angle_coeff @angle:c3-ca-c2 harmonic 66.1 120.00 # SOURCE3 1 angle_coeff @angle:c3-ca-c3 harmonic 64.3 116.80 # SOURCE3 1 angle_coeff @angle:c3-ca-ca harmonic 65.6 120.77 # SOURCE3_SOURCE5 23865 1.2220 angle_coeff @angle:c3-ca-cp harmonic 65.5 120.63 # CORR 120 angle_coeff @angle:c3-ca-cq harmonic 65.5 120.63 # CORR 120 angle_coeff @angle:c3-ca-na harmonic 83.2 118.72 # SOURCE4_SOURCE5 145 1.1124 angle_coeff @angle:c3-ca-nb harmonic 84.9 116.68 # SOURCE4_SOURCE5 1062 0.9093 angle_coeff @angle:ca-ca-ca harmonic 68.8 120.02 # SOURCE3_SOURCE5 108055 0.7701 angle_coeff @angle:ca-ca-cc harmonic 67.1 120.79 # SOURCE3_SOURCE5 2048 2.0941 angle_coeff @angle:ca-ca-cd harmonic 67.1 120.79 # SOURCE3_SOURCE5 2048 2.0941 angle_coeff @angle:ca-ca-ce harmonic 66.6 120.82 # SOURCE3_SOURCE5 3962 1.5682 angle_coeff @angle:ca-ca-cf harmonic 66.6 120.82 # SOURCE3_SOURCE5 3948 1.5732 angle_coeff @angle:ca-ca-cg harmonic 67.8 120.27 # SOURCE3_SOURCE5 453 0.4194 angle_coeff @angle:ca-ca-ch harmonic 67.8 120.27 # SOURCE3_SOURCE5 447 0.4218 angle_coeff @angle:ca-ca-cl harmonic 72.1 119.39 # SOURCE4_SOURCE5 6669 0.5363 angle_coeff @angle:ca-ca-cp harmonic 68.4 120.69 # CORR_SOURCE5 1915 0.8596 angle_coeff @angle:ca-ca-cq harmonic 68.4 120.69 # CORR_SOURCE5 1915 0.8596 angle_coeff @angle:ca-ca-cx harmonic 66.0 120.95 # 5/2017 173 2.6958 angle_coeff @angle:ca-ca-cy harmonic 65.6 120.64 # 5/2017 46 3.4235 angle_coeff @angle:ca-ca-f harmonic 89.3 118.96 # SOURCE4_SOURCE5 2636 0.3804 angle_coeff @angle:ca-ca-h4 harmonic 48.6 120.34 # SOURCE3_SOURCE5 2590 0.5568 angle_coeff @angle:ca-ca-ha harmonic 48.7 119.88 # SOURCE3_SOURCE5 126779 0.4424 angle_coeff @angle:ca-ca-i harmonic 61.1 119.11 # SOURCE3_SOURCE5 123 0.9416 angle_coeff @angle:ca-ca-n1 harmonic 88.1 119.78 # HF/6-31G*_SOURCE5 14 0.4655 angle_coeff @angle:ca-ca-n2 harmonic 89.1 119.57 # SOURCE3 1 angle_coeff @angle:ca-ca-n4 harmonic 83.7 119.31 # SOURCE3_SOURCE5 63 1.4960 angle_coeff @angle:ca-ca-n harmonic 85.6 120.19 # SOURCE3_SOURCE5 3041 2.2480 angle_coeff @angle:ca-ca-na harmonic 87.2 118.34 # SOURCE3 54 3.6168 angle_coeff @angle:ca-ca-nb harmonic 86.8 122.94 # SOURCE3_SOURCE5 5507 1.1495 angle_coeff @angle:ca-ca-nc harmonic 87.6 119.72 # SOURCE3 22 3.3994 angle_coeff @angle:ca-ca-nd harmonic 87.6 119.72 # SOURCE3 22 3.3994 angle_coeff @angle:ca-ca-ne harmonic 85.6 120.61 # SOURCE3_SOURCE5 349 2.0914 angle_coeff @angle:ca-ca-nf harmonic 85.6 120.61 # SOURCE3_SOURCE5 349 2.0914 angle_coeff @angle:ca-ca-nh harmonic 86.2 120.95 # SOURCE3_SOURCE5 4970 1.2168 angle_coeff @angle:ca-ca-no harmonic 84.2 119.01 # SOURCE3_SOURCE5 854 0.7071 angle_coeff @angle:ca-ca-o harmonic 89.5 123.26 # SOURCE4_SOURCE5 35 1.2620 angle_coeff @angle:ca-ca-oh harmonic 87.2 119.90 # SOURCE3_SOURCE5 6384 1.7827 angle_coeff @angle:ca-ca-os harmonic 87.3 119.20 # SOURCE3 52 0.5240 angle_coeff @angle:ca-ca-p2 harmonic 81.3 114.36 # SOURCE3 1 angle_coeff @angle:ca-ca-p3 harmonic 79.9 120.01 # SOURCE3_SOURCE5 24 1.1566 angle_coeff @angle:ca-ca-p4 harmonic 80.5 120.30 # SOURCE3 1 angle_coeff @angle:ca-ca-p5 harmonic 80.9 120.24 # SOURCE4_SOURCE5 15 0.0746 angle_coeff @angle:ca-ca-pe harmonic 79.6 120.45 # SOURCE3 20 0.2719 angle_coeff @angle:ca-ca-pf harmonic 79.6 120.45 # SOURCE3 20 0.2719 angle_coeff @angle:ca-ca-px harmonic 79.8 120.53 # SOURCE3 10 0.4509 angle_coeff @angle:ca-ca-py harmonic 80.2 120.25 # SOURCE3_SOURCE5 75 1.5353 angle_coeff @angle:ca-ca-s4 harmonic 63.6 119.15 # SOURCE3 1 angle_coeff @angle:ca-ca-s6 harmonic 63.8 120.43 # SOURCE4_SOURCE5 89 1.1843 angle_coeff @angle:ca-ca-s harmonic 64.1 122.55 # SOURCE3 4 angle_coeff @angle:ca-ca-sh harmonic 63.1 121.78 # SOURCE4_SOURCE5 54 1.3490 angle_coeff @angle:ca-ca-ss harmonic 63.5 120.06 # SOURCE3_SOURCE5 1341 2.1632 angle_coeff @angle:ca-ca-sx harmonic 62.5 119.28 # SOURCE3_SOURCE5 140 1.1919 angle_coeff @angle:ca-ca-sy harmonic 63.4 119.42 # SOURCE3_SOURCE5 1489 0.7572 angle_coeff @angle:c-ca-c3 harmonic 64.5 118.06 # SOURCE3 1 angle_coeff @angle:c-ca-c harmonic 64.5 120.00 # SOURCE3 1 angle_coeff @angle:c-ca-ca harmonic 66.4 120.33 # SOURCE3_SOURCE5 8320 1.9221 angle_coeff @angle:cc-ca-cp harmonic 66.0 124.30 # SOURCE4_SOURCE5 20 0.6423 angle_coeff @angle:cc-ca-nb harmonic 86.7 117.75 # CORR_SOURCE5 42 1.7067 angle_coeff @angle:cd-ca-nb harmonic 86.7 117.75 # CORR_SOURCE5 42 1.7067 angle_coeff @angle:ce-ca-na harmonic 84.1 119.92 # SOURCE4_SOURCE5 38 0.5659 angle_coeff @angle:ce-ca-nb harmonic 86.0 117.56 # CORR_SOURCE5 91 0.8492 angle_coeff @angle:cf-ca-nb harmonic 86.0 117.56 # CORR_SOURCE5 91 0.8492 angle_coeff @angle:cg-ca-cp harmonic 67.3 121.53 # SOURCE4_SOURCE5 24 0.1831 angle_coeff @angle:c-ca-ha harmonic 46.9 115.90 # SOURCE3 1 angle_coeff @angle:cl-ca-cl harmonic 80.5 118.72 # SOURCE3 1 angle_coeff @angle:cl-ca-cp harmonic 71.7 120.39 # SOURCE4_SOURCE5 52 0.5449 angle_coeff @angle:cl-ca-nb harmonic 92.3 116.18 # SOURCE4_SOURCE5 152 0.5909 angle_coeff @angle:c-ca-nb harmonic 85.4 117.78 # SOURCE4_SOURCE5 262 1.1507 angle_coeff @angle:c-ca-nc harmonic 80.8 130.80 # SOURCE3 1 angle_coeff @angle:c-ca-nd harmonic 80.8 130.80 # SOURCE3 1 angle_coeff @angle:cp-ca-f harmonic 88.8 119.42 # SOURCE4_SOURCE5 46 0.2425 angle_coeff @angle:cp-ca-h4 harmonic 48.4 120.09 # SOURCE4_SOURCE5 62 0.4243 angle_coeff @angle:cp-ca-ha harmonic 48.5 119.86 # CORR_SOURCE5 1240 0.5472 angle_coeff @angle:cp-ca-na harmonic 90.7 108.79 # SOURCE4_SOURCE5 514 0.5055 angle_coeff @angle:cp-ca-nb harmonic 86.4 123.58 # SOURCE4_SOURCE5 129 0.8391 angle_coeff @angle:cp-ca-nh harmonic 85.7 121.56 # SOURCE4_SOURCE5 30 0.5872 angle_coeff @angle:cp-ca-oh harmonic 86.6 120.85 # SOURCE4_SOURCE5 41 1.3658 angle_coeff @angle:cp-ca-ss harmonic 66.0 111.17 # SOURCE4_SOURCE5 24 1.8180 angle_coeff @angle:cp-ca-sy harmonic 65.6 111.18 # CORR 4 angle_coeff @angle:cq-ca-ha harmonic 48.5 119.86 # CORR_SOURCE5 1240 0.5472 angle_coeff @angle:cq-ca-sy harmonic 65.6 111.18 # CORR 4 angle_coeff @angle:f-ca-f harmonic 116.3 117.50 # SOURCE3 1 angle_coeff @angle:f-ca-nb harmonic 116.4 114.67 # SOURCE4_SOURCE5 42 0.4295 angle_coeff @angle:h4-ca-n harmonic 61.4 116.02 # SOURCE3 1 angle_coeff @angle:h4-ca-na harmonic 62.4 116.32 # SOURCE3_SOURCE5 394 0.4031 angle_coeff @angle:h4-ca-nb harmonic 64.1 116.03 # SOURCE3_SOURCE5 2217 0.2861 angle_coeff @angle:h4-ca-nc harmonic 63.0 118.36 # SOURCE3 1 angle_coeff @angle:h4-ca-nd harmonic 63.0 118.36 # SOURCE3 1 angle_coeff @angle:h4-ca-os harmonic 64.3 111.15 # SOURCE3 1 angle_coeff @angle:h4-ca-ss harmonic 42.5 116.19 # SOURCE3 1 angle_coeff @angle:h5-ca-nb harmonic 64.1 115.82 # SOURCE3_SOURCE5 618 0.3893 angle_coeff @angle:h5-ca-nc harmonic 62.0 122.11 # SOURCE3 1 angle_coeff @angle:h5-ca-nd harmonic 62.0 122.11 # SOURCE3 1 angle_coeff @angle:ha-ca-n2 harmonic 65.4 116.00 # SOURCE2 1 angle_coeff @angle:ha-ca-p2 harmonic 51.3 122.56 # SOURCE3 1 angle_coeff @angle:i-ca-i harmonic 67.0 119.28 # SOURCE3 1 angle_coeff @angle:n1-ca-n1 harmonic 114.4 117.03 # HF/6-31G* 1 angle_coeff @angle:n2-ca-n2 harmonic 115.7 120.00 # SOURCE3 1 angle_coeff @angle:n2-ca-na harmonic 112.2 119.60 # SOURCE3 1 angle_coeff @angle:n4-ca-n4 harmonic 103.0 116.82 # SOURCE3 1 angle_coeff @angle:na-ca-na harmonic 115.1 107.62 # SOURCE4_SOURCE5 11 0.8382 angle_coeff @angle:na-ca-nb harmonic 107.6 127.09 # SOURCE4_SOURCE5 708 1.9791 angle_coeff @angle:na-ca-nh harmonic 109.5 118.66 # SOURCE4_SOURCE5 73 0.9977 angle_coeff @angle:nb-ca-nb harmonic 109.4 127.26 # SOURCE4_SOURCE5 1586 1.1854 angle_coeff @angle:nb-ca-nc harmonic 109.2 126.50 # CORR_SOURCE5 33 1.0453 angle_coeff @angle:nb-ca-nd harmonic 109.2 126.50 # CORR_SOURCE5 33 1.0453 angle_coeff @angle:nb-ca-nh harmonic 112.1 116.94 # SOURCE4_SOURCE5 2042 0.7868 angle_coeff @angle:nb-ca-oh harmonic 112.7 117.68 # SOURCE4_SOURCE5 182 0.7979 angle_coeff @angle:nb-ca-os harmonic 111.5 119.72 # SOURCE4_SOURCE5 194 0.7211 angle_coeff @angle:nb-ca-sh harmonic 81.0 117.61 # SOURCE4_SOURCE5 35 1.3741 angle_coeff @angle:nb-ca-ss harmonic 80.6 118.80 # SOURCE4_SOURCE5 111 1.8247 angle_coeff @angle:nc-ca-nc harmonic 107.7 128.74 # SOURCE3 1 angle_coeff @angle:nc-ca-nh harmonic 110.7 118.86 # SOURCE3 1 angle_coeff @angle:nd-ca-nd harmonic 107.7 128.74 # SOURCE3 1 angle_coeff @angle:nd-ca-nh harmonic 110.7 118.86 # SOURCE3 1 angle_coeff @angle:nh-ca-nh harmonic 108.4 120.98 # SOURCE3 1 angle_coeff @angle:n-ca-nc harmonic 107.3 123.86 # SOURCE3 1 angle_coeff @angle:n-ca-nd harmonic 107.3 123.86 # SOURCE3 1 angle_coeff @angle:n-ca-nh harmonic 109.5 116.16 # SOURCE3 1 angle_coeff @angle:no-ca-no harmonic 103.9 117.14 # SOURCE3 1 angle_coeff @angle:oh-ca-oh harmonic 110.6 120.00 # SOURCE3 1 angle_coeff @angle:o-ca-o harmonic 118.7 126.82 # SOURCE3 1 angle_coeff @angle:os-ca-os harmonic 113.1 113.73 # SOURCE3 1 angle_coeff @angle:p2-ca-p2 harmonic 100.1 121.20 # SOURCE3 1 angle_coeff @angle:p3-ca-p3 harmonic 100.8 121.46 # SOURCE3 1 angle_coeff @angle:p5-ca-p5 harmonic 103.1 120.00 # SOURCE3 1 angle_coeff @angle:s4-ca-s4 harmonic 66.9 105.81 # SOURCE3 1 angle_coeff @angle:s6-ca-s6 harmonic 67.7 105.81 # SOURCE3 1 angle_coeff @angle:sh-ca-sh harmonic 63.1 120.24 # SOURCE3 1 angle_coeff @angle:s-ca-s harmonic 63.3 125.14 # SOURCE3 1 angle_coeff @angle:ss-ca-ss harmonic 64.4 115.15 # SOURCE3 1 angle_coeff @angle:br-c-br harmonic 67.7 113.10 # SOURCE3 1 angle_coeff @angle:br-c-c3 harmonic 64.6 110.74 # SOURCE3 1 angle_coeff @angle:br-c-o harmonic 78.5 121.46 # SOURCE3 5 1.6264 angle_coeff @angle:c1-c-c1 harmonic 67.2 115.32 # SOURCE3 1 angle_coeff @angle:c1-c-o harmonic 87.6 122.34 # SOURCE3 1 angle_coeff @angle:c2-c-c2 harmonic 69.3 116.78 # SOURCE3 1 angle_coeff @angle:c2-c-ha harmonic 49.2 115.95 # SOURCE3 1 angle_coeff @angle:c2-c-o harmonic 91.2 119.12 # SOURCE3 2 angle_coeff @angle:c2-c-s harmonic 66.8 119.16 # SOURCE3 2 angle_coeff @angle:c3-c-c3 harmonic 64.0 116.50 # SOURCE3_SOURCE5 720 1.3034 angle_coeff @angle:c3-c-ca harmonic 64.2 118.40 # SOURCE4_SOURCE5 749 1.4991 angle_coeff @angle:c3-c-cc harmonic 65.0 117.29 # CORR_SOURCE5 118 1.7737 angle_coeff @angle:c3-c-cd harmonic 65.0 117.29 # CORR_SOURCE5 118 1.7737 angle_coeff @angle:c3-c-ce harmonic 64.9 116.44 # CORR_SOURCE5 543 1.3559 angle_coeff @angle:c3-c-cf harmonic 64.9 116.44 # CORR_SOURCE5 543 1.3559 angle_coeff @angle:c3-c-cg harmonic 66.0 115.00 # SOURCE2 1 angle_coeff @angle:c3-c-ch harmonic 66.0 115.00 # SOURCE2 1 angle_coeff @angle:c3-c-cl harmonic 71.2 111.99 # SOURCE3 2 0.0125 angle_coeff @angle:c3-c-f harmonic 88.4 110.70 # SOURCE2 1 angle_coeff @angle:c3-c-h4 harmonic 46.1 114.64 # SOURCE4_SOURCE5 193 0.4989 angle_coeff @angle:c3-c-ha harmonic 46.0 115.22 # SOURCE3 15 0.3181 angle_coeff @angle:c3-c-i harmonic 60.4 112.94 # SOURCE3 1 angle_coeff @angle:c3-c-n2 harmonic 83.5 114.53 # SOURCE3 1 angle_coeff @angle:c3-c-n4 harmonic 81.1 112.26 # SOURCE3 2 angle_coeff @angle:c3-c-n harmonic 84.3 115.18 # SOURCE3_SOURCE5 2997 1.3885 angle_coeff @angle:c3-c-ne harmonic 84.9 112.61 # CORR_SOURCE5 19 2.4426 angle_coeff @angle:c3-c-nf harmonic 84.9 112.61 # CORR_SOURCE5 19 2.4426 angle_coeff @angle:c3-c-o harmonic 84.6 123.20 # SOURCE3_SOURCE5 10083 1.8011 angle_coeff @angle:c3-c-oh harmonic 85.8 112.73 # SOURCE3_SOURCE5 1989 1.3796 angle_coeff @angle:c3-c-os harmonic 86.4 110.72 # SOURCE3_SOURCE5 1786 0.9391 angle_coeff @angle:c3-c-p3 harmonic 77.8 116.42 # SOURCE3 3 0.1291 angle_coeff @angle:c3-c-p5 harmonic 77.0 118.90 # SOURCE3 1 angle_coeff @angle:c3-c-pe harmonic 77.4 114.85 # SOURCE3 1 angle_coeff @angle:c3-c-pf harmonic 77.4 114.85 # SOURCE3 1 angle_coeff @angle:c3-c-px harmonic 77.4 115.60 # SOURCE3 1 angle_coeff @angle:c3-c-py harmonic 77.7 118.16 # SOURCE3 3 1.0735 angle_coeff @angle:c3-c-s4 harmonic 61.4 114.79 # SOURCE3 1 angle_coeff @angle:c3-c-s6 harmonic 61.4 114.72 # SOURCE3 1 angle_coeff @angle:c3-c-s harmonic 63.9 123.15 # SOURCE3_SOURCE5 66 1.3121 angle_coeff @angle:c3-c-sh harmonic 63.8 112.65 # SOURCE3_SOURCE5 9 1.5127 angle_coeff @angle:c3-c-ss harmonic 63.4 113.51 # SOURCE3_SOURCE5 65 0.9334 angle_coeff @angle:c3-c-sx harmonic 61.2 113.97 # SOURCE3 3 0.0610 angle_coeff @angle:c3-c-sy harmonic 61.6 114.28 # SOURCE3 3 0.7341 angle_coeff @angle:ca-c-ca harmonic 65.0 118.11 # SOURCE4_SOURCE5 506 1.8633 angle_coeff @angle:ca-c-cc harmonic 66.1 116.00 # CORR_SOURCE5 670 1.7109 angle_coeff @angle:ca-c-cd harmonic 66.1 116.00 # CORR_SOURCE5 670 1.7109 angle_coeff @angle:ca-c-ce harmonic 65.0 119.02 # CORR_SOURCE5 83 1.3943 angle_coeff @angle:ca-c-cf harmonic 65.0 119.02 # CORR_SOURCE5 83 1.3943 angle_coeff @angle:ca-c-h4 harmonic 46.9 115.14 # SOURCE4_SOURCE5 122 0.7683 angle_coeff @angle:ca-c-ha harmonic 47.2 114.12 # SOURCE3 1 angle_coeff @angle:ca-c-n harmonic 85.4 115.25 # SOURCE4_SOURCE5 1494 1.4889 angle_coeff @angle:ca-c-ne harmonic 85.3 114.71 # SOURCE4_SOURCE5 14 0.5855 angle_coeff @angle:ca-c-o harmonic 86.2 122.60 # SOURCE3_SOURCE5 3960 1.5802 angle_coeff @angle:ca-c-oh harmonic 86.7 113.45 # SOURCE4_SOURCE5 656 0.8414 angle_coeff @angle:ca-c-os harmonic 87.0 112.44 # SOURCE3_SOURCE5 493 0.8365 angle_coeff @angle:ca-c-s harmonic 64.6 122.68 # SOURCE4_SOURCE5 32 1.3788 angle_coeff @angle:ca-c-sh harmonic 62.5 118.63 # SOURCE3 1 angle_coeff @angle:ca-c-ss harmonic 63.4 115.05 # SOURCE4_SOURCE5 37 1.0695 angle_coeff @angle:br-cc-c harmonic 65.2 116.28 # SOURCE4_SOURCE5 32 1.1116 angle_coeff @angle:br-cc-cc harmonic 63.4 124.05 # SOURCE4_SOURCE5 31 1.9388 angle_coeff @angle:br-cc-cd harmonic 63.7 124.23 # SOURCE4_SOURCE5 116 2.3356 angle_coeff @angle:br-cc-na harmonic 80.6 121.58 # SOURCE4_SOURCE5 19 0.8500 angle_coeff @angle:c2-cc-c3 harmonic 65.3 126.11 # SOURCE3 2 angle_coeff @angle:c2-cc-ca harmonic 67.0 124.42 # CORR_SOURCE5 25 1.8245 angle_coeff @angle:c2-cc-cc harmonic 68.3 122.19 # CORR_SOURCE5 46 2.3853 angle_coeff @angle:c2-cc-cd harmonic 71.3 117.02 # SOURCE3 2 0.0703 angle_coeff @angle:c2-cc-ha harmonic 49.2 122.72 # SOURCE3 2 0.0092 angle_coeff @angle:c2-cc-n harmonic 86.2 124.91 # SOURCE3_SOURCE5 5 1.6803 angle_coeff @angle:c2-cc-os harmonic 88.0 121.42 # CORR_SOURCE5 24 0.9570 angle_coeff @angle:c-c-c3 harmonic 63.6 116.17 # SOURCE3_SOURCE5 58 1.1332 angle_coeff @angle:c3-cc-ca harmonic 63.3 126.52 # CORR_SOURCE5 370 1.8946 angle_coeff @angle:c3-cc-cc harmonic 66.7 115.97 # SOURCE3 4 3.0507 angle_coeff @angle:c3-cc-cd harmonic 66.8 119.45 # SOURCE3 35 8.2040 angle_coeff @angle:c3-cc-cf harmonic 67.4 117.84 # CORR 2 angle_coeff @angle:c3-cc-ha harmonic 45.5 121.52 # SOURCE3 32 3.2091 angle_coeff @angle:c3-cc-n2 harmonic 83.3 125.69 # CORR_SOURCE5 12 1.9935 angle_coeff @angle:c3-cc-n harmonic 83.6 119.19 # CORR_SOURCE5 107 2.1078 angle_coeff @angle:c3-cc-na harmonic 82.4 122.73 # CORR_SOURCE5 961 1.6482 angle_coeff @angle:c3-cc-nc harmonic 83.2 120.95 # CORR_SOURCE5 456 0.8756 angle_coeff @angle:c3-cc-nd harmonic 83.9 122.41 # CORR_SOURCE5 653 1.6992 angle_coeff @angle:c3-cc-os harmonic 84.9 116.80 # CORR_SOURCE5 306 0.8990 angle_coeff @angle:c3-cc-ss harmonic 62.7 121.53 # CORR_SOURCE5 270 1.0948 angle_coeff @angle:c-c-c harmonic 64.4 111.68 # SOURCE3 2 6.1226 angle_coeff @angle:c-c-ca harmonic 63.6 118.60 # SOURCE4_SOURCE5 90 1.0263 angle_coeff @angle:ca-cc-cc harmonic 69.3 111.04 # SOURCE3 9 7.9455 angle_coeff @angle:ca-cc-cd harmonic 69.8 113.51 # SOURCE3 26 7.4229 angle_coeff @angle:ca-cc-ce harmonic 64.3 127.01 # SOURCE4_SOURCE5 38 1.6763 angle_coeff @angle:ca-cc-h4 harmonic 45.4 129.25 # SOURCE3_SOURCE5 54 1.5632 angle_coeff @angle:ca-cc-ha harmonic 46.3 124.04 # SOURCE3 34 3.6691 angle_coeff @angle:ca-cc-n harmonic 85.6 117.67 # CORR 18 angle_coeff @angle:ca-cc-nc harmonic 84.9 120.59 # CORR_SOURCE5 224 1.0853 angle_coeff @angle:ca-cc-nd harmonic 85.3 123.24 # CORR_SOURCE5 246 2.3557 angle_coeff @angle:ca-cc-nh harmonic 84.3 122.13 # SOURCE4_SOURCE5 20 1.7636 angle_coeff @angle:ca-cc-oh harmonic 86.6 117.55 # CORR_SOURCE5 35 1.9318 angle_coeff @angle:ca-cc-os harmonic 87.2 114.75 # CORR_SOURCE5 247 2.0579 angle_coeff @angle:ca-cc-ss harmonic 63.4 120.80 # CORR_SOURCE5 80 2.1212 angle_coeff @angle:c-cc-c2 harmonic 67.5 121.17 # CORR_SOURCE5 28 1.6484 angle_coeff @angle:c-cc-c3 harmonic 65.4 117.76 # CORR_SOURCE5 566 1.9588 angle_coeff @angle:c-cc-c harmonic 65.2 121.07 # CORR_SOURCE5 128 0.8902 angle_coeff @angle:c-c-cc harmonic 66.0 111.67 # SOURCE3 4 5.5146 angle_coeff @angle:c-cc-ca harmonic 65.0 122.95 # SOURCE3 1 angle_coeff @angle:c-cc-cc harmonic 65.7 122.69 # SOURCE3 2 angle_coeff @angle:cc-c-cc harmonic 66.7 115.84 # CORR_SOURCE5 115 1.4659 angle_coeff @angle:cc-cc-cc harmonic 70.1 110.70 # SOURCE3 54 3.4091 angle_coeff @angle:cc-cc-cd harmonic 70.3 114.19 # SOURCE3 517 6.5960 angle_coeff @angle:cc-cc-ce harmonic 64.9 127.06 # CORR_SOURCE5 61 2.3233 angle_coeff @angle:cc-cc-cf harmonic 68.0 122.72 # CORR_SOURCE5 66 1.9701 angle_coeff @angle:cc-cc-cg harmonic 65.8 125.91 # CORR_SOURCE5 41 1.1646 angle_coeff @angle:c-cc-cd harmonic 67.2 121.35 # CORR_SOURCE5 3554 2.2084 angle_coeff @angle:cc-c-cd harmonic 67.6 112.79 # SOURCE3 1 angle_coeff @angle:c-cc-ce harmonic 65.4 121.57 # CORR_SOURCE5 29 1.1305 angle_coeff @angle:cc-c-ce harmonic 66.4 115.57 # SOURCE4_SOURCE5 14 1.2088 angle_coeff @angle:cc-cc-f harmonic 88.4 119.19 # SOURCE4_SOURCE5 26 0.8983 angle_coeff @angle:c-cc-cg harmonic 67.0 117.88 # SOURCE4_SOURCE5 26 0.6759 angle_coeff @angle:cc-cc-h4 harmonic 46.3 127.96 # SOURCE3_SOURCE5 391 2.1732 angle_coeff @angle:cc-cc-ha harmonic 47.6 121.07 # CORR_SOURCE5 2414 2.2010 angle_coeff @angle:c-cc-cl harmonic 72.6 116.38 # CORR_SOURCE5 50 1.2099 angle_coeff @angle:cc-cc-n2 harmonic 87.4 122.21 # CORR_SOURCE5 37 1.6493 angle_coeff @angle:cc-cc-n harmonic 85.8 119.89 # SOURCE3 36 0.2095 angle_coeff @angle:cc-cc-na harmonic 86.5 117.77 # SOURCE3_SOURCE5 865 1.5665 angle_coeff @angle:cc-cc-nc harmonic 85.3 121.98 # CORR_SOURCE5 141 1.9633 angle_coeff @angle:cc-cc-nd harmonic 90.3 112.56 # SOURCE3 141 4.2871 angle_coeff @angle:cc-cc-nh harmonic 86.0 119.72 # CORR_SOURCE5 348 1.7785 angle_coeff @angle:cc-cc-oh harmonic 86.2 121.27 # CORR_SOURCE5 11 2.2744 angle_coeff @angle:cc-cc-os harmonic 87.2 117.34 # CORR_SOURCE5 217 1.9304 angle_coeff @angle:cc-cc-pd harmonic 84.5 115.36 # SOURCE3 84 angle_coeff @angle:cc-cc-ss harmonic 63.9 120.21 # CORR_SOURCE5 52 2.1160 angle_coeff @angle:cc-cc-sy harmonic 61.1 128.25 # SOURCE4_SOURCE5 20 0.9014 angle_coeff @angle:c-c-cd harmonic 66.0 111.67 # SOURCE3 4 5.5146 angle_coeff @angle:cd-cc-cd harmonic 70.0 120.08 # CORR_SOURCE5 119 1.6139 angle_coeff @angle:cd-cc-ce harmonic 65.8 128.05 # CORR_SOURCE5 350 2.4628 angle_coeff @angle:cd-cc-cl harmonic 71.7 123.41 # CORR_SOURCE5 115 2.1217 angle_coeff @angle:cd-cc-f harmonic 89.6 121.19 # SOURCE4_SOURCE5 82 0.7206 angle_coeff @angle:cd-cc-h4 harmonic 47.8 128.48 # SOURCE3_SOURCE5 3291 2.3189 angle_coeff @angle:cd-cc-ha harmonic 49.0 121.76 # SOURCE3_SOURCE5 4433 1.8701 angle_coeff @angle:cd-cc-n harmonic 87.0 121.33 # SOURCE3_SOURCE5 821 1.9126 angle_coeff @angle:cd-cc-na harmonic 92.7 106.99 # SOURCE3_SOURCE5 3003 2.3845 angle_coeff @angle:cd-cc-nc harmonic 91.1 111.65 # CORR_SOURCE5 1656 1.8430 angle_coeff @angle:cd-cc-nh harmonic 86.3 123.84 # CORR_SOURCE5 152 2.2360 angle_coeff @angle:cd-cc-no harmonic 82.9 128.69 # SOURCE4_SOURCE5 314 1.4409 angle_coeff @angle:cd-cc-oh harmonic 87.2 123.78 # CORR_SOURCE5 251 1.1988 angle_coeff @angle:cd-cc-os harmonic 88.0 120.30 # SOURCE3 64 5.4354 angle_coeff @angle:cd-cc-ss harmonic 66.9 111.55 # CORR_SOURCE5 1048 1.8648 angle_coeff @angle:cd-cc-sy harmonic 62.5 124.55 # CORR_SOURCE5 56 1.7107 angle_coeff @angle:ce-cc-na harmonic 83.4 124.35 # CORR_SOURCE5 87 1.3591 angle_coeff @angle:ce-cc-nc harmonic 84.8 121.10 # CORR_SOURCE5 43 1.2959 angle_coeff @angle:ce-cc-nd harmonic 85.9 121.70 # CORR_SOURCE5 58 1.4179 angle_coeff @angle:ce-cc-os harmonic 85.8 118.76 # CORR_SOURCE5 92 1.3159 angle_coeff @angle:ce-cc-ss harmonic 63.2 121.58 # CORR_SOURCE5 54 1.3126 angle_coeff @angle:c-cc-f harmonic 87.8 116.98 # SOURCE4_SOURCE5 49 0.4690 angle_coeff @angle:cg-cc-na harmonic 84.9 122.61 # SOURCE4_SOURCE5 12 0.9695 angle_coeff @angle:cg-cc-ss harmonic 63.8 120.73 # SOURCE4_SOURCE5 27 0.9221 angle_coeff @angle:cc-c-h4 harmonic 47.6 114.83 # SOURCE4_SOURCE5 25 0.5124 angle_coeff @angle:c-cc-ha harmonic 47.4 116.64 # SOURCE3_SOURCE5 896 1.3075 angle_coeff @angle:cl-cc-na harmonic 90.5 121.12 # SOURCE4_SOURCE5 37 0.7206 angle_coeff @angle:cl-cc-nd harmonic 91.0 122.07 # CORR_SOURCE5 19 1.6973 angle_coeff @angle:cl-cc-ss harmonic 71.9 119.85 # SOURCE4_SOURCE5 27 0.9529 angle_coeff @angle:c-cc-n2 harmonic 85.2 123.93 # CORR_SOURCE5 6 0.0993 angle_coeff @angle:c-cc-n harmonic 85.7 116.37 # CORR_SOURCE5 41 2.4875 angle_coeff @angle:cc-c-n harmonic 87.1 112.70 # SOURCE3_SOURCE5 1124 1.8431 angle_coeff @angle:c-cc-nc harmonic 83.5 123.32 # CORR_SOURCE5 27 2.2025 angle_coeff @angle:cc-c-nd harmonic 85.6 116.24 # CORR_SOURCE5 38 1.0053 angle_coeff @angle:c-cc-nd harmonic 85.3 121.88 # CORR_SOURCE5 54 2.0672 angle_coeff @angle:c-cc-ne harmonic 84.5 119.88 # SOURCE4 6 0.3139 angle_coeff @angle:cc-c-o harmonic 86.7 123.93 # SOURCE3_SOURCE5 3463 2.3073 angle_coeff @angle:c-cc-oh harmonic 87.6 113.66 # CORR_SOURCE5 190 1.6462 angle_coeff @angle:cc-c-oh harmonic 87.8 112.84 # CORR_SOURCE5 184 0.7264 angle_coeff @angle:c-cc-os harmonic 85.1 119.26 # CORR_SOURCE5 104 2.4145 angle_coeff @angle:cc-c-os harmonic 87.1 114.20 # SOURCE3_SOURCE5 427 2.2749 angle_coeff @angle:cc-c-s harmonic 64.0 126.28 # SOURCE4_SOURCE5 69 1.9867 angle_coeff @angle:cc-c-ss harmonic 64.4 112.40 # SOURCE4_SOURCE5 42 0.9902 angle_coeff @angle:cx-cc-nd harmonic 83.2 127.88 # 5/2017 15 1.5594 angle_coeff @angle:cx-cc-os harmonic 85.5 118.06 # 5/2017 13 0.0898 angle_coeff @angle:cd-c-cd harmonic 66.7 115.84 # CORR_SOURCE5 115 1.4659 angle_coeff @angle:cd-c-cx harmonic 65.4 117.42 # 5/2017 24 0.1441 angle_coeff @angle:cd-c-n harmonic 87.1 112.70 # SOURCE3_SOURCE5 1124 1.8431 angle_coeff @angle:cd-c-nc harmonic 85.6 116.24 # CORR_SOURCE5 38 1.0053 angle_coeff @angle:cd-c-nd harmonic 86.5 113.75 # SOURCE4_SOURCE5 28 0.0860 angle_coeff @angle:cd-c-o harmonic 86.7 123.93 # SOURCE3_SOURCE5 3463 2.3073 angle_coeff @angle:cd-c-oh harmonic 87.8 112.84 # CORR_SOURCE5 184 0.7264 angle_coeff @angle:cd-c-os harmonic 87.1 114.20 # SOURCE3_SOURCE5 427 2.2749 angle_coeff @angle:ce-c-ce harmonic 66.0 115.82 # CORR_SOURCE5 103 0.7143 angle_coeff @angle:ce-c-cf harmonic 65.9 116.37 # SOURCE4_SOURCE5 31 1.3157 angle_coeff @angle:ce-c-cx harmonic 65.8 114.98 # 5/2017 36 3.8282 angle_coeff @angle:ce-c-h4 harmonic 47.2 114.89 # SOURCE4_SOURCE5 113 0.4718 angle_coeff @angle:ce-c-ha harmonic 47.2 115.22 # SOURCE3 7 2.4188 angle_coeff @angle:ce-c-n harmonic 85.7 115.22 # CORR_SOURCE5 38 1.1173 angle_coeff @angle:ce-c-o harmonic 86.3 123.20 # SOURCE3_SOURCE5 2306 2.0617 angle_coeff @angle:ce-c-oh harmonic 87.0 113.62 # CORR_SOURCE5 273 1.4501 angle_coeff @angle:ce-c-os harmonic 87.8 110.93 # CORR_SOURCE5 445 1.6899 angle_coeff @angle:ce-c-s harmonic 64.7 122.63 # SOURCE3_SOURCE5 11 1.3034 angle_coeff @angle:ce-c-ss harmonic 64.8 110.49 # SOURCE4_SOURCE5 13 0.5852 angle_coeff @angle:cf-c-cf harmonic 66.0 115.82 # CORR_SOURCE5 103 0.7143 angle_coeff @angle:cf-c-ha harmonic 47.2 115.22 # SOURCE3 7 angle_coeff @angle:cf-c-n harmonic 85.7 115.22 # CORR_SOURCE5 38 1.1173 angle_coeff @angle:cf-c-o harmonic 86.3 123.20 # SOURCE3_SOURCE5 2306 2.0617 angle_coeff @angle:cf-c-oh harmonic 87.0 113.62 # CORR_SOURCE5 273 1.4501 angle_coeff @angle:cf-c-os harmonic 87.8 110.93 # CORR_SOURCE5 445 1.6899 angle_coeff @angle:cf-c-s harmonic 64.7 122.63 # SOURCE3_SOURCE5 11 1.3034 angle_coeff @angle:cg-c-cg harmonic 67.6 115.38 # SOURCE3 1 angle_coeff @angle:cg-c-ha harmonic 48.3 113.90 # SOURCE2 1 angle_coeff @angle:cg-c-o harmonic 88.2 121.78 # SOURCE3_SOURCE5 13 0.8393 angle_coeff @angle:c-c-h4 harmonic 45.2 115.80 # SOURCE4_SOURCE5 17 0.7492 angle_coeff @angle:h4-cc-n harmonic 62.7 115.69 # SOURCE3_SOURCE5 425 0.9142 angle_coeff @angle:h4-cc-na harmonic 61.5 120.53 # SOURCE3_SOURCE5 1801 1.3882 angle_coeff @angle:h4-cc-nc harmonic 61.7 121.14 # SOURCE3_SOURCE5 574 0.5658 angle_coeff @angle:h4-cc-nd harmonic 64.3 118.47 # SOURCE3_SOURCE5 435 1.3360 angle_coeff @angle:h4-cc-os harmonic 63.6 114.90 # SOURCE3_SOURCE5 456 0.8638 angle_coeff @angle:h4-cc-ss harmonic 42.5 119.97 # SOURCE3_SOURCE5 496 0.7119 angle_coeff @angle:h5-cc-n harmonic 62.7 115.70 # CORR_SOURCE5 41 0.7665 angle_coeff @angle:h5-cc-na harmonic 61.2 121.55 # SOURCE3_SOURCE5 1138 0.7136 angle_coeff @angle:h5-cc-nc harmonic 61.3 122.92 # SOURCE3_SOURCE5 136 0.3532 angle_coeff @angle:h5-cc-nd harmonic 62.5 125.52 # SOURCE3_SOURCE5 1309 0.7276 angle_coeff @angle:h5-cc-os harmonic 63.1 116.83 # SOURCE3_SOURCE5 42 1.3051 angle_coeff @angle:h5-cc-ss harmonic 42.3 121.02 # SOURCE3_SOURCE5 46 0.6462 angle_coeff @angle:c-c-ha harmonic 45.4 115.43 # SOURCE2 3 0.6549 angle_coeff @angle:ha-cc-na harmonic 61.2 121.50 # SOURCE2 1 angle_coeff @angle:ha-cc-nc harmonic 62.9 116.54 # SOURCE3 5 1.4482 angle_coeff @angle:ha-cc-nd harmonic 64.2 118.88 # SOURCE3 20 2.8923 angle_coeff @angle:ha-cc-os harmonic 64.8 110.86 # SOURCE3 7 1.3846 angle_coeff @angle:ha-cc-pd harmonic 54.9 121.76 # SOURCE3 84 angle_coeff @angle:ha-cc-ss harmonic 42.2 121.64 # SOURCE2 5 1.3276 angle_coeff @angle:ch-c-ch harmonic 67.6 115.38 # SOURCE3 1 angle_coeff @angle:ch-c-ha harmonic 48.3 113.90 # SOURCE2 1 angle_coeff @angle:ch-c-o harmonic 88.2 121.78 # SOURCE3_SOURCE5 13 0.8393 angle_coeff @angle:cl-c-cl harmonic 80.7 111.30 # SOURCE2 1 angle_coeff @angle:cl-c-f harmonic 93.2 112.00 # SOURCE2 1 angle_coeff @angle:cl-c-ha harmonic 48.2 109.90 # SOURCE2 1 angle_coeff @angle:cl-c-o harmonic 89.0 120.69 # SOURCE3_SOURCE5 14 1.1076 angle_coeff @angle:cl-c-s harmonic 69.9 127.60 # SOURCE2 1 angle_coeff @angle:c-c-n harmonic 84.3 112.74 # SOURCE4_SOURCE5 157 2.1770 angle_coeff @angle:na-cc-nc harmonic 108.8 121.95 # CORR_SOURCE5 321 1.6221 angle_coeff @angle:na-cc-nd harmonic 115.5 112.22 # SOURCE3_SOURCE5 2726 1.5103 angle_coeff @angle:na-cc-no harmonic 105.3 124.59 # SOURCE4_SOURCE5 162 0.8093 angle_coeff @angle:na-cc-oh harmonic 111.7 117.48 # SOURCE4_SOURCE5 39 0.9806 angle_coeff @angle:na-cc-sx harmonic 79.7 117.02 # SOURCE4_SOURCE5 32 0.3937 angle_coeff @angle:na-cc-sy harmonic 79.5 120.46 # SOURCE4_SOURCE5 15 1.7292 angle_coeff @angle:nc-cc-nd harmonic 114.2 115.83 # CORR_SOURCE5 309 1.2424 angle_coeff @angle:nc-cc-nh harmonic 111.3 117.23 # CORR_SOURCE5 51 1.7463 angle_coeff @angle:nc-cc-no harmonic 106.9 121.73 # SOURCE4_SOURCE5 17 0.8729 angle_coeff @angle:nc-cc-ss harmonic 79.9 122.64 # SOURCE3_SOURCE5 10 1.3100 angle_coeff @angle:nd-cc-nd harmonic 110.8 128.07 # SOURCE4_SOURCE5 17 0.2580 angle_coeff @angle:nd-cc-ne harmonic 107.8 129.01 # SOURCE4_SOURCE5 20 1.2478 angle_coeff @angle:nd-cc-nh harmonic 111.7 120.65 # SOURCE3_SOURCE5 554 1.6769 angle_coeff @angle:nd-cc-no harmonic 108.2 122.75 # SOURCE4_SOURCE5 80 0.3006 angle_coeff @angle:nd-cc-oh harmonic 112.7 121.12 # CORR_SOURCE5 31 1.3923 angle_coeff @angle:nd-cc-os harmonic 114.1 116.74 # CORR_SOURCE5 156 2.0183 angle_coeff @angle:nd-cc-sh harmonic 79.2 124.97 # SOURCE4_SOURCE5 18 0.8493 angle_coeff @angle:nd-cc-ss harmonic 83.3 114.51 # SOURCE3 8 0.3449 angle_coeff @angle:nd-cc-sx harmonic 76.8 127.74 # SOURCE4_SOURCE5 33 0.6804 angle_coeff @angle:nd-cc-sy harmonic 79.3 123.03 # SOURCE4_SOURCE5 33 1.1587 angle_coeff @angle:ne-cc-ss harmonic 81.7 117.03 # SOURCE4_SOURCE5 17 0.2106 angle_coeff @angle:nh-cc-nh harmonic 111.7 115.96 # SOURCE3 1 angle_coeff @angle:nh-cc-os harmonic 111.8 116.68 # CORR_SOURCE5 36 0.7439 angle_coeff @angle:nh-cc-ss harmonic 80.1 121.81 # CORR_SOURCE5 128 1.0728 angle_coeff @angle:n-cc-n2 harmonic 112.9 119.42 # SOURCE4_SOURCE5 28 1.2985 angle_coeff @angle:n-cc-na harmonic 108.3 122.12 # CORR_SOURCE5 15 1.1276 angle_coeff @angle:n-cc-nc harmonic 106.9 126.23 # CORR_SOURCE5 118 0.4381 angle_coeff @angle:n-cc-nd harmonic 110.3 123.00 # CORR_SOURCE5 354 1.4352 angle_coeff @angle:n-cc-nh harmonic 110.9 116.94 # CORR_SOURCE5 126 0.5956 angle_coeff @angle:no-cc-os harmonic 109.1 117.55 # SOURCE4_SOURCE5 144 0.2521 angle_coeff @angle:no-cc-ss harmonic 79.7 121.06 # SOURCE4_SOURCE5 33 0.2051 angle_coeff @angle:n-cc-ss harmonic 79.7 122.88 # CORR_SOURCE5 82 1.5666 angle_coeff @angle:c-c-o harmonic 84.3 120.85 # SOURCE4_SOURCE5 712 2.3365 angle_coeff @angle:c-c-oh harmonic 85.2 112.07 # SOURCE3_SOURCE5 45 0.4339 angle_coeff @angle:c-c-os harmonic 85.3 111.41 # SOURCE4_SOURCE5 34 0.4577 angle_coeff @angle:os-cc-ss harmonic 81.1 119.28 # SOURCE3_SOURCE5 10 1.6753 angle_coeff @angle:ss-cc-ss harmonic 63.6 121.37 # CORR 22 angle_coeff @angle:ss-cc-sy harmonic 63.0 121.70 # CORR_SOURCE5 43 0.4842 angle_coeff @angle:cx-c-cx harmonic 65.7 113.92 # 5/2017 7 5.3745 angle_coeff @angle:cx-c-n harmonic 85.2 114.57 # 5/2017 35 1.0174 angle_coeff @angle:cx-c-o harmonic 85.6 122.72 # 5/2017 269 2.2381 angle_coeff @angle:cx-c-oh harmonic 86.6 112.58 # 5/2017 33 1.5746 angle_coeff @angle:cx-c-os harmonic 86.8 111.65 # 5/2017 39 1.4289 angle_coeff @angle:cy-c-cy harmonic 70.7 92.18 # 5/2017 10 0.6930 angle_coeff @angle:cy-c-n harmonic 83.4 114.77 # 5/2017 9 1.0901 angle_coeff @angle:cy-c-o harmonic 79.6 135.23 # 5/2017 412 1.4111 angle_coeff @angle:cy-c-oh harmonic 85.0 112.06 # 5/2017 12 0.6651 angle_coeff @angle:cy-c-os harmonic 85.2 111.21 # 5/2017 6 0.3594 angle_coeff @angle:c2-cd-c3 harmonic 65.3 126.11 # SOURCE3 2 angle_coeff @angle:c2-cd-ca harmonic 67.0 124.42 # CORR_SOURCE5 25 1.8245 angle_coeff @angle:c2-cd-cc harmonic 71.3 117.02 # SOURCE3 2 angle_coeff @angle:c2-cd-cd harmonic 68.3 122.19 # CORR_SOURCE5 46 2.3853 angle_coeff @angle:c2-cd-ha harmonic 49.2 122.72 # SOURCE3 2 angle_coeff @angle:c2-cd-n harmonic 86.2 124.91 # SOURCE3_SOURCE5 5 1.6803 angle_coeff @angle:c2-cd-os harmonic 88.0 121.42 # CORR_SOURCE5 24 0.9570 angle_coeff @angle:c3-cd-ca harmonic 63.3 126.52 # CORR_SOURCE5 370 1.8946 angle_coeff @angle:c3-cd-cc harmonic 66.8 119.45 # SOURCE3 35 8.2040 angle_coeff @angle:c3-cd-cd harmonic 66.7 115.97 # SOURCE3 4 3.0507 angle_coeff @angle:c3-cd-ce harmonic 67.4 117.84 # CORR 2 angle_coeff @angle:c3-cd-ha harmonic 45.5 121.52 # SOURCE3 32 3.2091 angle_coeff @angle:c3-cd-n2 harmonic 83.3 125.69 # CORR_SOURCE5 12 1.9935 angle_coeff @angle:c3-cd-n harmonic 83.6 119.19 # CORR_SOURCE5 107 2.1078 angle_coeff @angle:c3-cd-na harmonic 82.4 122.73 # CORR_SOURCE5 961 1.6482 angle_coeff @angle:c3-cd-nc harmonic 83.9 122.41 # CORR_SOURCE5 653 1.6992 angle_coeff @angle:c3-cd-nd harmonic 83.2 120.95 # CORR_SOURCE5 456 0.8756 angle_coeff @angle:c3-cd-os harmonic 84.9 116.80 # CORR_SOURCE5 306 0.8990 angle_coeff @angle:c3-cd-ss harmonic 62.7 121.53 # CORR_SOURCE5 270 1.0948 angle_coeff @angle:ca-cd-cc harmonic 69.8 113.51 # SOURCE3 26 7.4229 angle_coeff @angle:ca-cd-cd harmonic 69.3 111.04 # SOURCE3 9 7.9455 angle_coeff @angle:ca-cd-ce harmonic 66.7 124.90 # SOURCE4_SOURCE5 41 1.7178 angle_coeff @angle:ca-cd-h4 harmonic 45.4 129.25 # SOURCE3_SOURCE5 54 1.5632 angle_coeff @angle:ca-cd-ha harmonic 46.3 124.04 # SOURCE3 34 3.6691 angle_coeff @angle:ca-cd-n harmonic 85.6 117.67 # CORR 18 angle_coeff @angle:ca-cd-na harmonic 83.6 123.45 # SOURCE4 39 1.9138 angle_coeff @angle:ca-cd-nc harmonic 85.3 123.24 # CORR_SOURCE5 246 2.3557 angle_coeff @angle:ca-cd-nd harmonic 84.9 120.59 # CORR_SOURCE5 224 1.0853 angle_coeff @angle:ca-cd-oh harmonic 86.6 117.55 # CORR_SOURCE5 35 1.9318 angle_coeff @angle:ca-cd-os harmonic 87.2 114.75 # CORR_SOURCE5 247 2.0579 angle_coeff @angle:ca-cd-ss harmonic 63.4 120.80 # CORR_SOURCE5 80 2.1212 angle_coeff @angle:c-cd-c2 harmonic 67.5 121.17 # CORR_SOURCE5 28 1.6484 angle_coeff @angle:c-cd-c3 harmonic 65.4 117.76 # CORR_SOURCE5 566 1.9588 angle_coeff @angle:c-cd-c harmonic 65.2 121.07 # CORR_SOURCE5 128 0.8902 angle_coeff @angle:c-cd-ca harmonic 65.0 122.95 # SOURCE3 1 angle_coeff @angle:c-cd-cc harmonic 67.2 121.35 # CORR_SOURCE5 3554 2.2084 angle_coeff @angle:cc-cd-cc harmonic 70.0 120.08 # CORR_SOURCE5 119 1.6139 angle_coeff @angle:cc-cd-cd harmonic 70.3 114.19 # SOURCE3 517 6.5960 angle_coeff @angle:cc-cd-cf harmonic 65.8 128.05 # CORR_SOURCE5 350 2.4628 angle_coeff @angle:cc-cd-ch harmonic 67.1 125.79 # SOURCE4_SOURCE5 84 1.6445 angle_coeff @angle:cc-cd-cl harmonic 71.7 123.41 # CORR_SOURCE5 115 2.1217 angle_coeff @angle:cc-cd-cy harmonic 66.0 121.98 # 5/2017 12 0.8462 angle_coeff @angle:c-cd-cd harmonic 65.7 122.69 # SOURCE3 2 angle_coeff @angle:c-cd-cf harmonic 65.4 121.57 # CORR_SOURCE5 29 1.1305 angle_coeff @angle:cc-cd-h4 harmonic 47.8 128.48 # SOURCE3_SOURCE5 3291 2.3189 angle_coeff @angle:cc-cd-ha harmonic 49.0 121.76 # SOURCE3_SOURCE5 4433 1.8701 angle_coeff @angle:c-cd-cl harmonic 72.6 116.38 # CORR_SOURCE5 50 1.2099 angle_coeff @angle:cc-cd-n harmonic 87.0 121.33 # SOURCE3_SOURCE5 821 1.9126 angle_coeff @angle:cc-cd-na harmonic 92.7 106.99 # SOURCE3_SOURCE5 3003 2.3845 angle_coeff @angle:cc-cd-nc harmonic 88.1 123.82 # SOURCE4_SOURCE5 28 0.3678 angle_coeff @angle:cc-cd-nd harmonic 91.1 111.65 # CORR_SOURCE5 1656 1.8430 angle_coeff @angle:cc-cd-nh harmonic 86.3 123.84 # CORR_SOURCE5 152 2.2360 angle_coeff @angle:cc-cd-oh harmonic 87.2 123.78 # CORR_SOURCE5 251 1.1988 angle_coeff @angle:cc-cd-os harmonic 88.0 120.30 # SOURCE3 64 5.4354 angle_coeff @angle:cc-cd-ss harmonic 66.9 111.55 # CORR_SOURCE5 1048 1.8648 angle_coeff @angle:cc-cd-sy harmonic 62.5 124.55 # CORR_SOURCE5 56 1.7107 angle_coeff @angle:cd-cd-cd harmonic 70.1 110.70 # SOURCE3 54 3.4091 angle_coeff @angle:cd-cd-ce harmonic 68.0 122.72 # CORR_SOURCE5 66 1.9701 angle_coeff @angle:cd-cd-cf harmonic 64.9 127.06 # CORR_SOURCE5 61 2.3233 angle_coeff @angle:cd-cd-ch harmonic 65.8 125.91 # CORR_SOURCE5 41 1.1646 angle_coeff @angle:cd-cd-cy harmonic 64.7 123.00 # 5/2017 7 0.2293 angle_coeff @angle:cd-cd-h4 harmonic 46.3 127.96 # SOURCE3_SOURCE5 391 2.1732 angle_coeff @angle:cd-cd-ha harmonic 47.6 121.07 # CORR_SOURCE5 2414 2.2010 angle_coeff @angle:cd-cd-n2 harmonic 87.4 122.21 # CORR_SOURCE5 37 1.6493 angle_coeff @angle:cd-cd-n harmonic 85.8 119.89 # SOURCE3 36 0.2095 angle_coeff @angle:cd-cd-na harmonic 86.5 117.77 # SOURCE3_SOURCE5 832 1.6037 angle_coeff @angle:cd-cd-nc harmonic 90.3 112.56 # SOURCE3 141 4.2871 angle_coeff @angle:cd-cd-nd harmonic 85.3 121.98 # CORR_SOURCE5 141 1.9633 angle_coeff @angle:cd-cd-nh harmonic 86.0 119.72 # CORR_SOURCE5 348 1.7785 angle_coeff @angle:cd-cd-oh harmonic 86.2 121.27 # CORR_SOURCE5 11 2.2744 angle_coeff @angle:cd-cd-os harmonic 87.2 117.34 # CORR_SOURCE5 217 1.9304 angle_coeff @angle:cd-cd-pc harmonic 84.5 115.36 # SOURCE3 84 3.2889 angle_coeff @angle:cd-cd-ss harmonic 63.9 120.21 # CORR_SOURCE5 52 2.1160 angle_coeff @angle:ce-cd-nd harmonic 86.6 123.98 # SOURCE4_SOURCE5 10 2.4097 angle_coeff @angle:cf-cd-na harmonic 83.4 124.35 # CORR_SOURCE5 87 1.3591 angle_coeff @angle:cf-cd-nc harmonic 85.9 121.70 # CORR_SOURCE5 58 1.4179 angle_coeff @angle:cf-cd-nd harmonic 84.8 121.10 # CORR_SOURCE5 43 1.2959 angle_coeff @angle:cf-cd-os harmonic 85.8 118.76 # CORR_SOURCE5 92 1.3159 angle_coeff @angle:cf-cd-ss harmonic 63.2 121.58 # CORR_SOURCE5 54 1.3126 angle_coeff @angle:c-cd-h4 harmonic 47.1 118.19 # SOURCE4_SOURCE5 16 0.2226 angle_coeff @angle:c-cd-ha harmonic 47.4 116.64 # SOURCE3_SOURCE5 896 1.3075 angle_coeff @angle:cl-cd-nc harmonic 91.0 122.07 # CORR_SOURCE5 19 1.6973 angle_coeff @angle:c-cd-n2 harmonic 85.2 123.93 # CORR_SOURCE5 6 0.0993 angle_coeff @angle:c-cd-n harmonic 85.7 116.37 # CORR_SOURCE5 41 2.4875 angle_coeff @angle:c-cd-nc harmonic 85.3 121.88 # CORR_SOURCE5 54 2.0672 angle_coeff @angle:c-cd-nd harmonic 83.5 123.32 # CORR_SOURCE5 27 2.2025 angle_coeff @angle:c-cd-oh harmonic 87.6 113.66 # CORR_SOURCE5 190 1.6462 angle_coeff @angle:c-cd-os harmonic 85.1 119.26 # CORR_SOURCE5 104 2.4145 angle_coeff @angle:h4-cd-n harmonic 62.7 115.69 # SOURCE3_SOURCE5 425 0.9142 angle_coeff @angle:h4-cd-na harmonic 61.5 120.53 # SOURCE3_SOURCE5 1801 1.3882 angle_coeff @angle:h4-cd-nc harmonic 64.3 118.47 # SOURCE3_SOURCE5 435 1.3360 angle_coeff @angle:h4-cd-nd harmonic 61.7 121.14 # SOURCE3_SOURCE5 574 0.5658 angle_coeff @angle:h4-cd-os harmonic 63.6 114.90 # SOURCE3_SOURCE5 456 0.8638 angle_coeff @angle:h4-cd-ss harmonic 42.5 119.97 # SOURCE3_SOURCE5 496 0.7119 angle_coeff @angle:h5-cd-n harmonic 62.7 115.70 # CORR_SOURCE5 41 0.7665 angle_coeff @angle:h5-cd-na harmonic 61.2 121.55 # SOURCE3_SOURCE5 1138 0.7136 angle_coeff @angle:h5-cd-nc harmonic 62.5 125.52 # SOURCE3_SOURCE5 1309 0.7276 angle_coeff @angle:h5-cd-nd harmonic 61.3 122.92 # SOURCE3_SOURCE5 136 0.3532 angle_coeff @angle:h5-cd-os harmonic 63.1 116.83 # SOURCE3_SOURCE5 42 1.3051 angle_coeff @angle:h5-cd-ss harmonic 42.3 121.02 # SOURCE3_SOURCE5 46 0.6462 angle_coeff @angle:ha-cd-na harmonic 61.2 121.50 # SOURCE2 1 angle_coeff @angle:ha-cd-nc harmonic 64.2 118.88 # SOURCE3 20 2.8923 angle_coeff @angle:ha-cd-nd harmonic 62.9 116.54 # SOURCE3 5 1.4482 angle_coeff @angle:ha-cd-os harmonic 64.8 110.86 # SOURCE3 7 1.3846 angle_coeff @angle:ha-cd-pc harmonic 54.9 121.76 # SOURCE3 84 2.2216 angle_coeff @angle:ha-cd-ss harmonic 42.2 121.64 # SOURCE2 5 angle_coeff @angle:na-cd-nc harmonic 115.5 112.22 # SOURCE3_SOURCE5 2726 1.5103 angle_coeff @angle:na-cd-nd harmonic 108.8 121.95 # CORR_SOURCE5 321 1.6221 angle_coeff @angle:na-cd-nh harmonic 110.8 117.28 # SOURCE4_SOURCE5 100 1.6359 angle_coeff @angle:na-cd-ss harmonic 83.7 111.46 # SOURCE4 20 0.8600 angle_coeff @angle:nc-cd-nd harmonic 114.2 115.83 # CORR_SOURCE5 309 1.2424 angle_coeff @angle:nc-cd-nh harmonic 111.7 120.65 # SOURCE3_SOURCE5 554 1.6769 angle_coeff @angle:nc-cd-oh harmonic 112.7 121.12 # CORR_SOURCE5 31 1.3923 angle_coeff @angle:nc-cd-os harmonic 114.1 116.74 # CORR_SOURCE5 156 2.0183 angle_coeff @angle:nc-cd-ss harmonic 83.3 114.51 # SOURCE3 8 0.3449 angle_coeff @angle:nd-cd-nd harmonic 107.6 125.70 # SOURCE4_SOURCE5 31 0.5900 angle_coeff @angle:nd-cd-nh harmonic 111.3 117.23 # CORR_SOURCE5 51 1.7463 angle_coeff @angle:nd-cd-ss harmonic 79.9 122.64 # SOURCE3_SOURCE5 10 1.3100 angle_coeff @angle:nh-cd-nh harmonic 111.7 115.96 # SOURCE3 1 angle_coeff @angle:nh-cd-os harmonic 111.8 116.68 # CORR_SOURCE5 36 0.7439 angle_coeff @angle:nh-cd-ss harmonic 80.1 121.81 # CORR_SOURCE5 128 1.0728 angle_coeff @angle:n-cd-na harmonic 108.3 122.12 # CORR_SOURCE5 15 1.1276 angle_coeff @angle:n-cd-nc harmonic 110.3 123.00 # CORR_SOURCE5 354 1.4352 angle_coeff @angle:n-cd-nd harmonic 106.9 126.23 # CORR_SOURCE5 118 0.4381 angle_coeff @angle:n-cd-nh harmonic 110.9 116.94 # CORR_SOURCE5 126 0.5956 angle_coeff @angle:n-cd-ss harmonic 79.7 122.88 # CORR_SOURCE5 82 1.5666 angle_coeff @angle:oh-cd-os harmonic 115.4 111.61 # SOURCE4_SOURCE5 12 1.1909 angle_coeff @angle:os-cd-ss harmonic 81.1 119.28 # SOURCE3_SOURCE5 10 1.6753 angle_coeff @angle:ss-cd-ss harmonic 63.6 121.37 # CORR 22 angle_coeff @angle:ss-cd-sy harmonic 63.0 121.70 # CORR_SOURCE5 43 0.4842 angle_coeff @angle:c2-ce-c3 harmonic 66.0 122.53 # SOURCE3_SOURCE5 882 1.9288 angle_coeff @angle:c2-ce-ca harmonic 67.4 121.78 # SOURCE3_SOURCE5 11 1.7099 angle_coeff @angle:c2-ce-cc harmonic 67.6 123.32 # CORR_SOURCE5 132 1.9068 angle_coeff @angle:c2-ce-ce harmonic 67.5 123.26 # SOURCE3_SOURCE5 791 1.8772 angle_coeff @angle:c2-ce-cg harmonic 68.6 122.09 # CORR_SOURCE5 54 1.3612 angle_coeff @angle:c2-ce-cl harmonic 72.1 119.76 # SOURCE4_SOURCE5 62 1.3986 angle_coeff @angle:c2-ce-h4 harmonic 49.2 124.55 # SOURCE4_SOURCE5 43 1.6498 angle_coeff @angle:c2-ce-ha harmonic 50.1 119.94 # SOURCE3_SOURCE5 1439 1.4338 angle_coeff @angle:c2-ce-n1 harmonic 91.3 118.23 # SOURCE4_SOURCE5 18 0.9047 angle_coeff @angle:c2-ce-n2 harmonic 88.2 128.70 # SOURCE3 1 angle_coeff @angle:c2-ce-na harmonic 87.2 119.19 # SOURCE4_SOURCE5 10 0.8452 angle_coeff @angle:c2-ce-ne harmonic 88.5 118.32 # SOURCE3 7 1.0468 angle_coeff @angle:c2-ce-oh harmonic 88.0 123.70 # SOURCE4_SOURCE5 27 1.7525 angle_coeff @angle:c2-ce-p2 harmonic 81.4 118.24 # SOURCE3 1 angle_coeff @angle:c2-ce-pe harmonic 81.1 118.76 # SOURCE3 8 2.3984 angle_coeff @angle:c2-ce-px harmonic 80.6 119.72 # SOURCE3 6 0.5213 angle_coeff @angle:c2-ce-py harmonic 80.4 122.18 # SOURCE3_SOURCE5 12 1.9482 angle_coeff @angle:c2-ce-sx harmonic 63.1 119.21 # SOURCE3_SOURCE5 14 0.9863 angle_coeff @angle:c2-ce-sy harmonic 63.7 120.20 # SOURCE3_SOURCE5 17 1.3599 angle_coeff @angle:c3-ce-ca harmonic 64.5 119.24 # CORR_SOURCE5 312 1.7689 angle_coeff @angle:c3-ce-cc harmonic 65.2 118.03 # CORR_SOURCE5 77 1.5840 angle_coeff @angle:c3-ce-ce harmonic 65.4 117.12 # CORR_SOURCE5 524 1.4790 angle_coeff @angle:c3-ce-cf harmonic 66.0 122.38 # CORR_SOURCE5 490 2.0752 angle_coeff @angle:c3-ce-cg harmonic 66.0 117.22 # SOURCE4_SOURCE5 34 1.7153 angle_coeff @angle:c3-ce-n2 harmonic 83.8 122.73 # CORR_SOURCE5 149 1.8752 angle_coeff @angle:c3-ce-nf harmonic 84.4 120.68 # SOURCE4_SOURCE5 13 2.1196 angle_coeff @angle:c3-ce-nh harmonic 82.7 119.56 # SOURCE4_SOURCE5 10 1.0079 angle_coeff @angle:ca-ce-ca harmonic 65.7 117.83 # CORR_SOURCE5 210 0.9675 angle_coeff @angle:ca-ce-cc harmonic 66.1 118.13 # CORR_SOURCE5 30 0.7112 angle_coeff @angle:ca-ce-ce harmonic 65.7 119.54 # SOURCE4_SOURCE5 32 1.9209 angle_coeff @angle:ca-ce-cf harmonic 65.7 127.52 # CORR_SOURCE5 599 1.6916 angle_coeff @angle:ca-ce-cl harmonic 72.2 114.59 # SOURCE4_SOURCE5 14 1.1195 angle_coeff @angle:ca-ce-h4 harmonic 47.0 116.99 # SOURCE4_SOURCE5 255 1.0051 angle_coeff @angle:ca-ce-ha harmonic 47.4 115.13 # CORR_SOURCE5 720 0.9389 angle_coeff @angle:ca-ce-n2 harmonic 86.1 120.72 # SOURCE3 1 angle_coeff @angle:ca-ce-nf harmonic 85.5 121.71 # CORR_SOURCE5 49 2.1313 angle_coeff @angle:ca-ce-nh harmonic 85.5 115.58 # SOURCE4_SOURCE5 240 1.0372 angle_coeff @angle:ca-ce-oh harmonic 86.3 116.10 # CORR_SOURCE5 15 0.6417 angle_coeff @angle:ca-ce-os harmonic 85.8 115.91 # SOURCE4_SOURCE5 25 1.4247 angle_coeff @angle:ca-ce-ss harmonic 63.4 117.52 # SOURCE4_SOURCE5 14 1.2435 angle_coeff @angle:c-ce-c2 harmonic 67.6 120.42 # SOURCE3 13 1.8877 angle_coeff @angle:c-ce-c3 harmonic 64.9 117.22 # CORR_SOURCE5 558 2.2754 angle_coeff @angle:c-ce-c harmonic 64.3 122.23 # CORR_SOURCE5 52 2.1518 angle_coeff @angle:c-ce-ca harmonic 65.5 118.28 # SOURCE4_SOURCE5 25 1.6999 angle_coeff @angle:cc-ce-cd harmonic 65.3 130.61 # SOURCE4_SOURCE5 24 1.1422 angle_coeff @angle:cc-ce-cf harmonic 66.7 126.14 # CORR_SOURCE5 122 1.8142 angle_coeff @angle:c-ce-cd harmonic 67.1 120.77 # CORR_SOURCE5 15 1.8896 angle_coeff @angle:c-ce-ce harmonic 65.2 120.98 # SOURCE4_SOURCE5 53 2.2319 angle_coeff @angle:c-ce-cf harmonic 65.9 126.41 # SOURCE3 2 5.7847 angle_coeff @angle:c-ce-cg harmonic 66.5 118.42 # SOURCE4_SOURCE5 49 1.0600 angle_coeff @angle:cc-ce-h4 harmonic 47.9 115.68 # SOURCE4_SOURCE5 77 0.8454 angle_coeff @angle:cc-ce-ha harmonic 48.0 115.44 # CORR_SOURCE5 179 0.9381 angle_coeff @angle:c-ce-cl harmonic 71.8 115.47 # SOURCE4_SOURCE5 25 1.2041 angle_coeff @angle:cc-ce-n2 harmonic 86.9 120.96 # CORR_SOURCE5 102 2.2421 angle_coeff @angle:cc-ce-nh harmonic 85.3 118.05 # SOURCE4_SOURCE5 21 1.8052 angle_coeff @angle:c-ce-cy harmonic 74.6 88.56 # 5/2017 34 1.2419 angle_coeff @angle:cd-ce-ce harmonic 66.8 124.35 # CORR_SOURCE5 18 1.4583 angle_coeff @angle:cd-ce-ha harmonic 50.6 114.95 # CORR_SOURCE5 95 1.4175 angle_coeff @angle:ce-ce-ce harmonic 65.4 122.11 # SOURCE3_SOURCE5 9 2.4680 angle_coeff @angle:ce-ce-cf harmonic 67.1 124.24 # CORR_SOURCE5 866 1.6941 angle_coeff @angle:ce-ce-cl harmonic 71.6 117.22 # SOURCE4_SOURCE5 35 0.8344 angle_coeff @angle:ce-ce-h4 harmonic 47.3 118.13 # CORR_SOURCE5 44 1.1161 angle_coeff @angle:ce-ce-ha harmonic 47.7 116.65 # SOURCE3_SOURCE5 1159 0.9686 angle_coeff @angle:ce-ce-n1 harmonic 84.0 127.15 # CORR 4 angle_coeff @angle:ce-ce-n2 harmonic 87.5 118.93 # CORR_SOURCE5 13 1.3210 angle_coeff @angle:ce-ce-oh harmonic 86.7 116.85 # SOURCE4_SOURCE5 30 1.7182 angle_coeff @angle:cf-ce-cg harmonic 68.3 123.13 # CORR_SOURCE5 115 2.1292 angle_coeff @angle:cf-ce-cy harmonic 62.2 137.46 # 5/2017 18 1.4229 angle_coeff @angle:cf-ce-h4 harmonic 49.3 122.95 # SOURCE4_SOURCE5 23 1.1580 angle_coeff @angle:cf-ce-ha harmonic 50.4 118.22 # CORR_SOURCE5 1522 1.3445 angle_coeff @angle:cf-ce-n1 harmonic 90.5 119.94 # SOURCE4_SOURCE5 13 1.8896 angle_coeff @angle:cf-ce-n harmonic 91.2 108.39 # CORR_SOURCE5 86 1.0066 angle_coeff @angle:cf-ce-nh harmonic 87.3 121.38 # SOURCE4_SOURCE5 39 1.7667 angle_coeff @angle:cf-ce-oh harmonic 88.6 121.69 # CORR_SOURCE5 37 1.2824 angle_coeff @angle:cg-ce-cg harmonic 68.4 116.52 # CORR_SOURCE5 35 1.1031 angle_coeff @angle:cg-ce-ha harmonic 48.6 116.46 # CORR_SOURCE5 58 0.6523 angle_coeff @angle:cg-ce-n1 harmonic 87.8 119.50 # CORR 2 angle_coeff @angle:cg-ce-n2 harmonic 87.9 121.14 # SOURCE4_SOURCE5 14 0.8974 angle_coeff @angle:c-ce-ha harmonic 47.0 116.46 # SOURCE3_SOURCE5 1028 1.3091 angle_coeff @angle:c-ce-n harmonic 83.3 118.45 # CORR_SOURCE5 213 1.4857 angle_coeff @angle:c-ce-nh harmonic 85.3 115.36 # CORR_SOURCE5 28 2.1980 angle_coeff @angle:c-ce-oh harmonic 86.2 115.76 # SOURCE4_SOURCE5 20 2.0254 angle_coeff @angle:c-ce-os harmonic 86.1 114.67 # SOURCE4_SOURCE5 47 2.1291 angle_coeff @angle:h4-ce-n1 harmonic 64.9 116.64 # SOURCE4_SOURCE5 19 0.4343 angle_coeff @angle:h4-ce-n2 harmonic 64.4 121.48 # CORR_SOURCE5 257 1.1842 angle_coeff @angle:h4-ce-ne harmonic 62.2 115.65 # SOURCE4_SOURCE5 19 1.8165 angle_coeff @angle:ha-ce-n1 harmonic 65.1 115.96 # CORR 4 angle_coeff @angle:ha-ce-n2 harmonic 65.0 119.51 # SOURCE3 2 0.4623 angle_coeff @angle:ha-ce-ne harmonic 61.4 118.59 # SOURCE3 5 1.1113 angle_coeff @angle:ha-ce-nh harmonic 62.5 114.99 # CORR 2 angle_coeff @angle:ha-ce-p2 harmonic 52.6 120.11 # SOURCE3 1 angle_coeff @angle:ha-ce-pe harmonic 52.7 119.33 # SOURCE3 6 0.8966 angle_coeff @angle:ha-ce-px harmonic 52.9 117.90 # SOURCE3 6 0.1809 angle_coeff @angle:ha-ce-py harmonic 53.3 117.99 # SOURCE3_SOURCE5 11 0.7169 angle_coeff @angle:ha-ce-sx harmonic 41.7 115.45 # SOURCE3 3 0.6640 angle_coeff @angle:ha-ce-sy harmonic 42.6 114.86 # SOURCE3 3 0.4717 angle_coeff @angle:n2-ce-nh harmonic 110.0 125.09 # CORR_SOURCE5 163 1.6803 angle_coeff @angle:n2-ce-os harmonic 114.2 117.95 # SOURCE4_SOURCE5 19 0.3524 angle_coeff @angle:n2-ce-ss harmonic 81.5 117.23 # SOURCE4 6 2.0518 angle_coeff @angle:ne-ce-ne harmonic 106.5 123.87 # SOURCE3 1 angle_coeff @angle:ne-ce-nh harmonic 111.3 113.64 # SOURCE4_SOURCE5 41 1.4024 angle_coeff @angle:nf-ce-nh harmonic 112.3 119.27 # SOURCE4_SOURCE5 23 1.5487 angle_coeff @angle:pe-ce-pe harmonic 97.9 129.79 # SOURCE3 1 angle_coeff @angle:py-ce-py harmonic 108.0 108.06 # SOURCE3 1 angle_coeff @angle:sx-ce-sx harmonic 61.7 120.32 # SOURCE3 1 angle_coeff @angle:sy-ce-sy harmonic 62.9 119.97 # SOURCE3 1 angle_coeff @angle:c2-cf-c3 harmonic 66.0 122.53 # SOURCE3_SOURCE5 875 1.9359 angle_coeff @angle:c2-cf-ca harmonic 67.4 121.78 # SOURCE3_SOURCE5 5 1.1712 angle_coeff @angle:c2-cf-cd harmonic 67.6 123.32 # CORR_SOURCE5 132 1.9068 angle_coeff @angle:c2-cf-cf harmonic 67.5 123.26 # SOURCE3_SOURCE5 779 1.8961 angle_coeff @angle:c2-cf-ch harmonic 68.6 122.09 # CORR_SOURCE5 54 1.3612 angle_coeff @angle:c2-cf-ha harmonic 50.1 119.94 # SOURCE3_SOURCE5 1393 1.4017 angle_coeff @angle:c2-cf-n2 harmonic 88.2 128.70 # SOURCE3 1 angle_coeff @angle:c2-cf-nf harmonic 88.5 118.32 # SOURCE3 7 angle_coeff @angle:c2-cf-p2 harmonic 81.4 118.24 # SOURCE3 1 angle_coeff @angle:c2-cf-pf harmonic 81.1 118.76 # SOURCE3 8 angle_coeff @angle:c2-cf-px harmonic 80.6 119.72 # SOURCE3 6 angle_coeff @angle:c2-cf-py harmonic 80.4 122.18 # SOURCE3_SOURCE5 7 1.0992 angle_coeff @angle:c2-cf-sx harmonic 63.1 119.21 # SOURCE3_SOURCE5 9 1.0588 angle_coeff @angle:c2-cf-sy harmonic 63.7 120.20 # SOURCE3_SOURCE5 12 1.7015 angle_coeff @angle:c3-cf-ca harmonic 64.5 119.24 # CORR_SOURCE5 312 1.7689 angle_coeff @angle:c3-cf-cd harmonic 65.3 118.03 # CORR_SOURCE5 77 1.5840 angle_coeff @angle:c3-cf-ce harmonic 66.0 122.38 # CORR_SOURCE5 490 2.0752 angle_coeff @angle:c3-cf-cf harmonic 65.4 117.12 # CORR_SOURCE5 524 1.4790 angle_coeff @angle:c3-cf-n2 harmonic 83.8 122.73 # CORR_SOURCE5 149 1.8752 angle_coeff @angle:ca-cf-ca harmonic 65.7 117.83 # CORR_SOURCE5 210 0.9675 angle_coeff @angle:ca-cf-cc harmonic 64.6 130.88 # SOURCE4_SOURCE5 41 1.2386 angle_coeff @angle:ca-cf-cd harmonic 66.1 118.13 # CORR_SOURCE5 30 0.7112 angle_coeff @angle:ca-cf-ce harmonic 65.7 127.52 # CORR_SOURCE5 599 1.6916 angle_coeff @angle:ca-cf-ha harmonic 47.4 115.13 # CORR_SOURCE5 720 0.9389 angle_coeff @angle:ca-cf-n2 harmonic 86.1 120.72 # SOURCE3 1 angle_coeff @angle:ca-cf-ne harmonic 85.5 121.71 # CORR_SOURCE5 49 2.1313 angle_coeff @angle:ca-cf-oh harmonic 86.3 116.10 # CORR_SOURCE5 15 0.6417 angle_coeff @angle:c-cf-c2 harmonic 67.6 120.42 # SOURCE3 13 angle_coeff @angle:c-cf-c3 harmonic 64.9 117.22 # CORR_SOURCE5 558 2.2754 angle_coeff @angle:c-cf-c harmonic 64.3 122.23 # CORR_SOURCE5 52 2.1518 angle_coeff @angle:c-cf-cc harmonic 67.1 120.77 # CORR_SOURCE5 15 1.8896 angle_coeff @angle:cc-cf-cf harmonic 66.8 124.35 # CORR_SOURCE5 18 1.4583 angle_coeff @angle:c-cf-cd harmonic 66.1 117.82 # SOURCE4_SOURCE5 29 1.0204 angle_coeff @angle:c-cf-ce harmonic 65.9 126.41 # SOURCE3 2 angle_coeff @angle:cc-cf-ha harmonic 50.6 114.95 # CORR_SOURCE5 95 1.4175 angle_coeff @angle:cd-cf-ce harmonic 66.7 126.14 # CORR_SOURCE5 122 1.8142 angle_coeff @angle:cd-cf-ha harmonic 48.0 115.44 # CORR_SOURCE5 179 0.9381 angle_coeff @angle:cd-cf-n2 harmonic 86.9 120.96 # CORR_SOURCE5 102 2.2421 angle_coeff @angle:ce-cf-cf harmonic 67.1 124.24 # CORR_SOURCE5 866 1.6941 angle_coeff @angle:ce-cf-ch harmonic 68.3 123.13 # CORR_SOURCE5 115 2.1292 angle_coeff @angle:ce-cf-ha harmonic 50.4 118.22 # CORR_SOURCE5 1522 1.3445 angle_coeff @angle:ce-cf-n harmonic 91.2 108.39 # CORR_SOURCE5 86 1.0066 angle_coeff @angle:ce-cf-oh harmonic 88.6 121.69 # CORR_SOURCE5 37 1.2824 angle_coeff @angle:cf-cf-cf harmonic 65.4 122.11 # SOURCE3_SOURCE5 9 2.4680 angle_coeff @angle:cf-cf-h4 harmonic 47.3 118.13 # CORR_SOURCE5 44 1.1161 angle_coeff @angle:cf-cf-ha harmonic 47.7 116.65 # SOURCE3_SOURCE5 1159 0.9686 angle_coeff @angle:cf-cf-n1 harmonic 84.0 127.15 # CORR 4 angle_coeff @angle:cf-cf-n2 harmonic 87.5 118.93 # CORR_SOURCE5 13 1.3210 angle_coeff @angle:c-cf-ha harmonic 47.0 116.46 # SOURCE3_SOURCE5 1028 1.3091 angle_coeff @angle:ch-cf-ch harmonic 68.4 116.52 # CORR_SOURCE5 35 1.1031 angle_coeff @angle:ch-cf-ha harmonic 48.6 116.46 # CORR_SOURCE5 58 0.6523 angle_coeff @angle:ch-cf-n1 harmonic 87.8 119.50 # CORR 2 angle_coeff @angle:c-cf-n2 harmonic 88.2 114.41 # SOURCE4_SOURCE5 13 1.4243 angle_coeff @angle:c-cf-n harmonic 83.3 118.45 # CORR_SOURCE5 213 1.4857 angle_coeff @angle:c-cf-nh harmonic 85.3 115.36 # CORR_SOURCE5 28 2.1980 angle_coeff @angle:f-c-f harmonic 123.8 107.35 # SOURCE2 2 0.2500 angle_coeff @angle:h4-cf-n2 harmonic 64.4 121.48 # CORR_SOURCE5 257 1.1842 angle_coeff @angle:h4-cf-ne harmonic 64.3 120.56 # SOURCE4_SOURCE5 39 0.8435 angle_coeff @angle:ha-cf-n1 harmonic 65.1 115.96 # CORR 4 angle_coeff @angle:ha-cf-n2 harmonic 65.0 119.51 # SOURCE3 2 angle_coeff @angle:ha-cf-nf harmonic 61.4 118.59 # SOURCE3 5 angle_coeff @angle:ha-cf-nh harmonic 62.5 114.99 # CORR 2 angle_coeff @angle:ha-cf-p2 harmonic 52.6 120.11 # SOURCE3 1 angle_coeff @angle:ha-cf-pf harmonic 52.7 119.33 # SOURCE3 6 angle_coeff @angle:ha-cf-px harmonic 52.9 117.90 # SOURCE3 6 angle_coeff @angle:ha-cf-py harmonic 53.3 117.99 # SOURCE3_SOURCE5 8 0.8708 angle_coeff @angle:ha-cf-sx harmonic 41.7 115.45 # SOURCE3 3 angle_coeff @angle:ha-cf-sy harmonic 42.6 114.86 # SOURCE3 3 angle_coeff @angle:n2-cf-nh harmonic 110.0 125.09 # CORR_SOURCE5 163 1.6803 angle_coeff @angle:nf-cf-nf harmonic 106.5 123.87 # SOURCE3 1 angle_coeff @angle:f-c-o harmonic 118.2 123.44 # SOURCE3 1 angle_coeff @angle:pf-cf-pf harmonic 97.9 129.79 # SOURCE3 1 angle_coeff @angle:py-cf-py harmonic 108.0 108.06 # SOURCE3 1 angle_coeff @angle:f-c-s harmonic 84.4 124.00 # SOURCE2 1 angle_coeff @angle:sx-cf-sx harmonic 61.7 120.32 # SOURCE3 1 angle_coeff @angle:sy-cf-sy harmonic 62.9 119.97 # SOURCE3 1 angle_coeff @angle:c1-cg-ca harmonic 58.6 179.57 # CORR_SOURCE5 38 0.4711 angle_coeff @angle:c1-cg-cc harmonic 58.9 178.61 # SOURCE4_SOURCE5 13 0.3677 angle_coeff @angle:c1-cg-ce harmonic 59.0 178.05 # CORR_SOURCE5 15 0.1905 angle_coeff @angle:c1-cg-cg harmonic 60.4 179.67 # CORR_SOURCE5 90 0.1487 angle_coeff @angle:c1-cg-ne harmonic 79.3 170.02 # SOURCE3 4 1.1724 angle_coeff @angle:c1-cg-pe harmonic 75.1 173.29 # SOURCE3 11 4.9305 angle_coeff @angle:ca-cg-ch harmonic 58.7 179.43 # CORR_SOURCE5 40 0.6103 angle_coeff @angle:ca-cg-n1 harmonic 74.3 179.49 # CORR_SOURCE5 186 0.6659 angle_coeff @angle:c-cg-c1 harmonic 58.1 179.14 # SOURCE3 2 angle_coeff @angle:cc-cg-n1 harmonic 74.8 178.62 # CORR_SOURCE5 43 0.6454 angle_coeff @angle:ce-cg-ch harmonic 59.2 177.94 # CORR 17 angle_coeff @angle:ce-cg-n1 harmonic 74.9 177.97 # CORR_SOURCE5 184 1.2220 angle_coeff @angle:n1-cg-ne harmonic 99.9 174.03 # CORR_SOURCE5 30 0.6173 angle_coeff @angle:h4-c-o harmonic 66.6 120.70 # SOURCE4_SOURCE5 491 0.4811 angle_coeff @angle:h5-c-n harmonic 63.5 112.16 # SOURCE4_SOURCE5 98 0.3632 angle_coeff @angle:h5-c-o harmonic 65.9 123.65 # SOURCE4_SOURCE5 150 0.7654 angle_coeff @angle:ha-c-ha harmonic 37.4 115.61 # SOURCE3 4 0.0458 angle_coeff @angle:ha-c-i harmonic 38.2 110.58 # SOURCE3 1 angle_coeff @angle:ha-c-n harmonic 63.5 112.37 # SOURCE3 4 0.6424 angle_coeff @angle:ha-c-o harmonic 66.5 121.94 # SOURCE3 51 2.3235 angle_coeff @angle:ha-c-oh harmonic 64.6 111.82 # SOURCE3 4 1.9375 angle_coeff @angle:ha-c-os harmonic 64.8 110.34 # SOURCE3 8 1.9344 angle_coeff @angle:ha-c-s harmonic 44.8 119.56 # SOURCE3 3 0.7586 angle_coeff @angle:c1-ch-ca harmonic 58.5 179.57 # CORR_SOURCE5 38 0.4711 angle_coeff @angle:c1-ch-cf harmonic 58.9 178.05 # CORR_SOURCE5 15 0.1905 angle_coeff @angle:c1-ch-ch harmonic 60.3 179.67 # CORR_SOURCE5 90 0.1487 angle_coeff @angle:c1-ch-nf harmonic 79.2 170.02 # SOURCE3 4 angle_coeff @angle:c1-ch-pf harmonic 75.1 173.29 # SOURCE3 11 angle_coeff @angle:ca-ch-cg harmonic 58.7 179.43 # CORR_SOURCE5 40 0.6103 angle_coeff @angle:ca-ch-n1 harmonic 74.3 179.49 # CORR_SOURCE5 186 0.6659 angle_coeff @angle:c-ch-c1 harmonic 58.1 179.14 # SOURCE3 2 angle_coeff @angle:cd-ch-n1 harmonic 74.8 178.63 # CORR_SOURCE5 49 0.3708 angle_coeff @angle:cf-ch-cg harmonic 59.2 177.94 # CORR 17 angle_coeff @angle:cf-ch-n1 harmonic 74.9 177.97 # CORR_SOURCE5 184 1.2220 angle_coeff @angle:cg-ch-ch harmonic 60.6 179.58 # SOURCE4_SOURCE5 55 0.2973 angle_coeff @angle:n1-ch-nf harmonic 99.9 174.03 # CORR_SOURCE5 30 0.6173 angle_coeff @angle:i-c-i harmonic 65.4 116.45 # SOURCE3 1 angle_coeff @angle:i-c-o harmonic 71.7 122.02 # SOURCE3 4 1.2961 angle_coeff @angle:f-cl-f harmonic 0.0 87.50 # SOURCE2 1 angle_coeff @angle:n2-c-n2 harmonic 110.8 110.31 # SOURCE3 1 angle_coeff @angle:n2-c-o harmonic 111.8 122.50 # SOURCE3 1 angle_coeff @angle:n4-c-n4 harmonic 99.8 114.64 # SOURCE3 1 angle_coeff @angle:n4-c-o harmonic 106.6 118.83 # SOURCE3 4 3.8516 angle_coeff @angle:nc-c-o harmonic 113.3 123.18 # CORR_SOURCE5 172 1.0508 angle_coeff @angle:nd-c-o harmonic 113.3 123.18 # CORR_SOURCE5 172 1.0508 angle_coeff @angle:ne-c-ne harmonic 113.1 110.31 # CORR 2 angle_coeff @angle:ne-c-o harmonic 111.9 125.81 # CORR_SOURCE5 65 1.1135 angle_coeff @angle:nf-c-nf harmonic 113.1 110.31 # CORR 2 angle_coeff @angle:nf-c-o harmonic 111.9 125.81 # CORR_SOURCE5 65 1.1135 angle_coeff @angle:n-c-n harmonic 112.4 113.56 # SOURCE4_SOURCE5 1747 1.4619 angle_coeff @angle:n-c-nc harmonic 110.4 117.11 # CORR_SOURCE5 131 0.7717 angle_coeff @angle:n-c-nd harmonic 110.4 117.11 # CORR_SOURCE5 131 0.7717 angle_coeff @angle:n-c-ne harmonic 113.6 110.26 # SOURCE4_SOURCE5 25 1.7043 angle_coeff @angle:n-c-o harmonic 113.8 123.05 # SOURCE3_SOURCE5 8454 1.5552 angle_coeff @angle:n-c-oh harmonic 113.9 112.82 # SOURCE4_SOURCE5 14 1.4518 angle_coeff @angle:no-c-no harmonic 102.6 109.28 # SOURCE3 1 angle_coeff @angle:no-c-o harmonic 104.1 125.36 # SOURCE3 1 angle_coeff @angle:n-c-os harmonic 115.5 109.22 # SOURCE4_SOURCE5 821 0.9352 angle_coeff @angle:n-c-s harmonic 82.4 124.05 # SOURCE3_SOURCE5 514 1.4099 angle_coeff @angle:n-c-sh harmonic 81.6 112.97 # SOURCE4_SOURCE5 26 1.1725 angle_coeff @angle:n-c-ss harmonic 82.5 110.29 # SOURCE4_SOURCE5 160 1.6051 angle_coeff @angle:oh-c-oh harmonic 116.3 110.56 # SOURCE3 2 0.5498 angle_coeff @angle:oh-c-s harmonic 83.0 123.44 # SOURCE3 1 angle_coeff @angle:o-c-o harmonic 118.8 130.25 # SOURCE4_SOURCE5 1037 1.2396 angle_coeff @angle:o-c-oh harmonic 115.7 122.10 # SOURCE3_SOURCE5 2859 0.8497 angle_coeff @angle:o-c-os harmonic 114.8 123.25 # SOURCE4_SOURCE5 5492 1.1411 angle_coeff @angle:o-c-p2 harmonic 96.2 123.10 # SOURCE3 1 angle_coeff @angle:o-c-p3 harmonic 98.0 120.79 # SOURCE3 1 angle_coeff @angle:o-c-p5 harmonic 97.9 121.17 # SOURCE4_SOURCE5 18 1.1433 angle_coeff @angle:o-c-pe harmonic 95.6 123.02 # SOURCE3 3 0.1404 angle_coeff @angle:o-c-pf harmonic 95.6 123.02 # SOURCE3 3 angle_coeff @angle:o-c-px harmonic 97.6 119.10 # SOURCE3 1 angle_coeff @angle:o-c-py harmonic 98.3 122.01 # SOURCE4_SOURCE5 14 1.0132 angle_coeff @angle:o-c-s4 harmonic 76.8 121.15 # SOURCE3 1 angle_coeff @angle:o-c-s6 harmonic 77.3 119.45 # SOURCE3 1 angle_coeff @angle:o-c-s harmonic 85.6 120.44 # SOURCE3 2 angle_coeff @angle:o-c-sh harmonic 79.5 122.05 # SOURCE3_SOURCE5 10 1.1120 angle_coeff @angle:os-c-os harmonic 115.3 111.29 # SOURCE4_SOURCE5 32 0.8183 angle_coeff @angle:o-c-ss harmonic 79.0 123.32 # SOURCE3_SOURCE5 190 1.2053 angle_coeff @angle:os-c-s harmonic 82.4 125.01 # SOURCE4_SOURCE5 62 1.0980 angle_coeff @angle:os-c-ss harmonic 82.3 111.40 # SOURCE4_SOURCE5 23 1.7283 angle_coeff @angle:o-c-sx harmonic 76.1 121.15 # SOURCE3 5 3.6452 angle_coeff @angle:o-c-sy harmonic 77.6 119.32 # SOURCE3 5 2.4495 angle_coeff @angle:p2-c-p2 harmonic 100.1 113.75 # SOURCE3 1 angle_coeff @angle:p3-c-p3 harmonic 99.1 118.04 # SOURCE3 1 angle_coeff @angle:p3-c-py harmonic 113.9 90.08 # SOURCE3 1 angle_coeff @angle:p5-c-p5 harmonic 96.9 123.76 # SOURCE3 1 angle_coeff @angle:ca-cp-ca harmonic 68.9 118.38 # CORR_SOURCE5 959 0.6763 angle_coeff @angle:ca-cp-cp harmonic 66.1 121.11 # CORR_SOURCE5 1631 1.6425 angle_coeff @angle:ca-cp-na harmonic 86.5 119.50 # SOURCE4_SOURCE5 59 0.7877 angle_coeff @angle:ca-cp-nb harmonic 87.1 121.62 # SOURCE4_SOURCE5 174 0.6998 angle_coeff @angle:cp-cp-cp harmonic 74.8 90.00 # SOURCE3 4 angle_coeff @angle:cp-cp-cq harmonic 64.3 124.27 # CORR_SOURCE5 8 2.0477 angle_coeff @angle:cp-cp-nb harmonic 86.1 116.61 # SOURCE4_SOURCE5 235 1.1595 angle_coeff @angle:pe-c-pe harmonic 99.5 113.77 # SOURCE3 1 angle_coeff @angle:pf-c-pf harmonic 99.5 113.77 # SOURCE3 1 angle_coeff @angle:nb-cp-nb harmonic 110.0 125.79 # SOURCE4_SOURCE5 11 0.6658 angle_coeff @angle:py-c-py harmonic 97.6 123.80 # SOURCE3 1 angle_coeff @angle:ca-cq-ca harmonic 68.9 118.38 # CORR_SOURCE5 959 0.6763 angle_coeff @angle:ca-cq-cq harmonic 66.1 121.11 # CORR_SOURCE5 1631 1.6425 angle_coeff @angle:ca-cq-nb harmonic 87.1 121.62 # SOURCE4_SOURCE5 111 0.7244 angle_coeff @angle:cp-cq-cq harmonic 64.3 124.29 # CORR_SOURCE5 8 1.4947 angle_coeff @angle:cq-cq-cq harmonic 74.8 90.00 # SOURCE3 4 angle_coeff @angle:cq-cq-nb harmonic 86.1 116.61 # SOURCE4_SOURCE5 147 1.1420 angle_coeff @angle:s4-c-s4 harmonic 63.1 108.81 # SOURCE3 1 angle_coeff @angle:s6-c-s6 harmonic 61.2 115.75 # SOURCE3 1 angle_coeff @angle:sh-c-sh harmonic 63.8 115.33 # SOURCE3 1 angle_coeff @angle:s-c-s harmonic 65.5 126.50 # SOURCE3_SOURCE5 14 1.3489 angle_coeff @angle:s-c-sh harmonic 63.9 122.65 # SOURCE4_SOURCE5 37 1.5614 angle_coeff @angle:s-c-ss harmonic 63.7 123.19 # SOURCE3_SOURCE5 85 1.7112 angle_coeff @angle:ss-c-ss harmonic 64.5 112.42 # SOURCE3_SOURCE5 17 0.4533 angle_coeff @angle:sx-c-sx harmonic 62.6 108.80 # SOURCE3 1 angle_coeff @angle:sy-c-sy harmonic 61.4 115.78 # SOURCE3 1 angle_coeff @angle:c2-cu-cx harmonic 61.5 148.60 # 5/2017 17 1.4719 angle_coeff @angle:c-cu-cu harmonic 98.0 62.60 # SOURCE2 1 angle_coeff @angle:cu-cu-cx harmonic 94.0 64.55 # 5/2017 4 0.0062 angle_coeff @angle:cu-cu-ha harmonic 46.6 147.73 # SOURCE2 3 2.0950 angle_coeff @angle:cv-cv-cy harmonic 75.1 94.49 # 5/2017 6 0.2122 angle_coeff @angle:cv-cv-ha harmonic 47.7 133.50 # 5/2017 3 0.0186 angle_coeff @angle:cx-cv-cx harmonic 73.4 90.85 # 5/2017 1 angle_coeff @angle:cy-cv-ha harmonic 43.1 132.01 # 5/2017 3 0.0362 angle_coeff @angle:c1-cx-cx harmonic 65.3 119.34 # 5/2017 42 1.0811 angle_coeff @angle:c2-cx-cx harmonic 64.2 120.22 # 5/2017 156 2.3854 angle_coeff @angle:c2-cx-h1 harmonic 47.0 115.88 # 5/2017 26 0.7463 angle_coeff @angle:c2-cx-hc harmonic 47.2 115.17 # 5/2017 33 1.0389 angle_coeff @angle:c2-cx-os harmonic 87.0 109.89 # 5/2017 2 2.0524 angle_coeff @angle:c3-cx-c3 harmonic 64.8 114.17 # 5/2017 161 2.2823 angle_coeff @angle:c3-cx-cx harmonic 63.4 120.11 # 5/2017 1291 2.3797 angle_coeff @angle:c3-cx-h1 harmonic 46.1 115.28 # 5/2017 237 1.1012 angle_coeff @angle:c3-cx-hc harmonic 46.3 114.48 # 5/2017 206 1.5724 angle_coeff @angle:c3-cx-n3 harmonic 84.0 111.78 # 5/2017 1 angle_coeff @angle:c3-cx-os harmonic 85.5 110.47 # 5/2017 5 1.4459 angle_coeff @angle:ca-cx-cx harmonic 63.5 121.84 # 5/2017 132 1.8829 angle_coeff @angle:ca-cx-h1 harmonic 47.0 114.77 # 5/2017 12 0.6332 angle_coeff @angle:ca-cx-hc harmonic 47.2 113.72 # 5/2017 39 0.9866 angle_coeff @angle:ca-cx-oh harmonic 86.7 112.93 # SOURCE3 1 angle_coeff @angle:ca-cx-os harmonic 82.8 118.31 # SOURCE4_SOURCE5 18 0.7292 angle_coeff @angle:c-cx-c3 harmonic 64.2 117.66 # 5/2017 53 1.9496 angle_coeff @angle:cc-cx-cx harmonic 64.8 119.04 # 5/2017 42 1.0449 angle_coeff @angle:cc-cx-hc harmonic 47.9 113.81 # 5/2017 20 0.6483 angle_coeff @angle:c-cx-cx harmonic 64.4 117.98 # 5/2017 407 2.1940 angle_coeff @angle:cd-cx-cx harmonic 64.2 120.77 # 5/2017 31 1.2872 angle_coeff @angle:c-cx-h1 harmonic 46.5 116.28 # 5/2017 62 1.2929 angle_coeff @angle:c-cx-hc harmonic 46.4 116.67 # 5/2017 86 1.6963 angle_coeff @angle:cl-cx-cl harmonic 81.8 110.29 # 5/2017 14 0.4864 angle_coeff @angle:cl-cx-cx harmonic 69.5 119.79 # 5/2017 69 0.7321 angle_coeff @angle:cl-cx-h1 harmonic 48.5 110.54 # 5/2017 2 0.1150 angle_coeff @angle:cl-cx-hc harmonic 47.9 115.80 # SOURCE2 1 angle_coeff @angle:c-cx-os harmonic 86.9 108.60 # 5/2017 1 angle_coeff @angle:cu-cx-cu harmonic 100.4 50.91 # 5/2017 2 0.0020 angle_coeff @angle:cu-cx-cx harmonic 92.5 58.44 # 5/2017 28 0.4472 angle_coeff @angle:cu-cx-hc harmonic 46.9 118.69 # 5/2017 29 0.5914 angle_coeff @angle:cx-cx-cx harmonic 90.2 60.00 # 5/2017 1689 0.8111 angle_coeff @angle:cx-cx-cy harmonic 62.1 125.01 # 5/2017 7 2.6658 angle_coeff @angle:cx-cx-f harmonic 85.1 118.81 # 5/2017 17 1.2118 angle_coeff @angle:cx-cx-h1 harmonic 45.9 118.69 # 5/2017 1339 1.3738 angle_coeff @angle:cx-cx-hc harmonic 46.1 117.69 # 5/2017 3482 0.9446 angle_coeff @angle:cx-cx-hx harmonic 45.7 119.61 # 5/2017 20 0.1625 angle_coeff @angle:cx-cx-n3 harmonic 82.1 118.31 # 5/2017 44 1.4967 angle_coeff @angle:cx-cx-na harmonic 79.1 126.07 # 5/2017 53 1.5534 angle_coeff @angle:cx-cx-nh harmonic 82.3 118.36 # 5/2017 30 1.0567 angle_coeff @angle:cx-cx-os harmonic 83.5 117.05 # 5/2017 24 1.7797 angle_coeff @angle:cy-cx-hc harmonic 46.5 112.55 # 5/2017 1 angle_coeff @angle:f-cx-f harmonic 119.3 109.55 # 5/2017 2 angle_coeff @angle:f-cx-h1 harmonic 65.5 111.68 # SOURCE3 1 angle_coeff @angle:f-cx-hc harmonic 65.3 112.30 # SOURCE2 1 angle_coeff @angle:h1-cx-h1 harmonic 37.9 115.46 # 5/2017 355 0.3352 angle_coeff @angle:h1-cx-n3 harmonic 61.0 113.39 # 5/2017 12 1.7033 angle_coeff @angle:h1-cx-n harmonic 61.1 114.26 # 5/2017 9 0.9343 angle_coeff @angle:h1-cx-na harmonic 61.8 108.27 # 5/2017 27 1.0053 angle_coeff @angle:h1-cx-nh harmonic 60.9 115.14 # 5/2017 13 0.0780 angle_coeff @angle:h1-cx-os harmonic 62.1 114.46 # 5/2017 3 0.8753 angle_coeff @angle:h2-cx-h2 harmonic 37.9 115.54 # 5/2017 1 angle_coeff @angle:h2-cx-n2 harmonic 58.7 117.18 # SOURCE3 4 angle_coeff @angle:hc-cx-hc harmonic 38.1 114.43 # 5/2017 576 0.4881 angle_coeff @angle:hc-cx-os harmonic 61.1 114.10 # SOURCE2 1 angle_coeff @angle:hx-cx-n4 harmonic 59.7 110.22 # 5/2017 1 angle_coeff @angle:n2-cx-n2 harmonic 162.4 49.07 # 5/2017 1 angle_coeff @angle:n-cx-oh harmonic 108.9 114.81 # 5/2017 1 angle_coeff @angle:n-cx-os harmonic 141.3 65.98 # SOURCE3 1 angle_coeff @angle:oh-cx-oh harmonic 116.9 107.85 # SOURCE3 1 angle_coeff @angle:oh-cx-os harmonic 108.5 118.12 # SOURCE3 4 1.3581 angle_coeff @angle:os-cx-os harmonic 106.7 116.05 # SOURCE4_SOURCE5 15 2.1532 angle_coeff @angle:c2-cy-cy harmonic 64.0 115.00 # 5/2017 33 3.1772 angle_coeff @angle:c3-cy-c3 harmonic 65.1 111.38 # 5/2017 38 1.0405 angle_coeff @angle:c3-cy-cy harmonic 62.8 117.77 # 5/2017 593 2.7140 angle_coeff @angle:c3-cy-h1 harmonic 46.5 111.78 # 5/2017 190 0.4589 angle_coeff @angle:c3-cy-hc harmonic 46.9 110.12 # 5/2017 286 0.5586 angle_coeff @angle:c3-cy-n3 harmonic 83.9 110.25 # 5/2017 3 0.3967 angle_coeff @angle:c3-cy-n harmonic 84.2 111.04 # 5/2017 1 angle_coeff @angle:c3-cy-os harmonic 84.8 110.09 # 5/2017 2 0.2833 angle_coeff @angle:c-cy-c3 harmonic 63.2 116.70 # 5/2017 203 0.5967 angle_coeff @angle:cc-cy-cy harmonic 62.5 121.63 # 5/2017 9 0.2884 angle_coeff @angle:c-cy-cy harmonic 73.4 85.16 # 5/2017 409 1.0345 angle_coeff @angle:cd-cy-cy harmonic 62.5 121.06 # 5/2017 18 0.5909 angle_coeff @angle:ce-cy-h2 harmonic 45.8 117.52 # 5/2017 21 0.5798 angle_coeff @angle:ce-cy-n harmonic 94.2 87.94 # SOURCE4_SOURCE5 38 0.1933 angle_coeff @angle:ce-cy-ss harmonic 60.4 120.60 # 5/2017 19 1.1851 angle_coeff @angle:c-cy-h1 harmonic 45.8 112.97 # 5/2017 96 0.8493 angle_coeff @angle:c-cy-hc harmonic 46.1 111.24 # 5/2017 238 1.1926 angle_coeff @angle:cl-cy-cy harmonic 69.4 117.25 # 5/2017 41 1.1740 angle_coeff @angle:cl-cy-h1 harmonic 49.1 107.03 # 5/2017 2 1.3003 angle_coeff @angle:cl-cy-hc harmonic 47.6 114.00 # SOURCE2 1 angle_coeff @angle:c-cy-n harmonic 81.3 117.38 # 5/2017 90 1.1235 angle_coeff @angle:c-cy-os harmonic 82.4 115.16 # 5/2017 6 1.5549 angle_coeff @angle:cv-cy-cy harmonic 73.5 86.72 # 5/2017 24 1.1522 angle_coeff @angle:cv-cy-hc harmonic 46.3 114.40 # 5/2017 18 1.4851 angle_coeff @angle:cx-cy-cy harmonic 66.1 106.75 # 5/2017 3 4.9550 angle_coeff @angle:cx-cy-hc harmonic 45.7 118.30 # SOURCE2 3 5.7799 angle_coeff @angle:cy-cy-cy harmonic 71.9 88.44 # 5/2017 714 1.4899 angle_coeff @angle:cy-cy-f harmonic 84.6 115.66 # 5/2017 27 3.1666 angle_coeff @angle:cy-cy-h1 harmonic 45.6 113.17 # 5/2017 481 1.1549 angle_coeff @angle:cy-cy-h2 harmonic 44.9 116.79 # 5/2017 123 0.8369 angle_coeff @angle:cy-cy-hc harmonic 45.2 114.76 # 5/2017 1518 2.4131 angle_coeff @angle:cy-cy-n3 harmonic 80.9 116.60 # 5/2017 41 1.9946 angle_coeff @angle:cy-cy-n harmonic 80.3 119.87 # 5/2017 113 1.4402 angle_coeff @angle:cy-cy-na harmonic 80.1 119.48 # 5/2017 17 0.5542 angle_coeff @angle:cy-cy-oh harmonic 82.6 114.60 # 5/2017 24 2.6382 angle_coeff @angle:cy-cy-os harmonic 82.3 114.71 # 5/2017 39 2.3152 angle_coeff @angle:cy-cy-s6 harmonic 60.8 117.08 # 5/2017 12 1.3239 angle_coeff @angle:cy-cy-ss harmonic 60.6 118.27 # 5/2017 90 1.2954 angle_coeff @angle:h1-cy-h1 harmonic 38.7 109.44 # 5/2017 67 0.5923 angle_coeff @angle:h1-cy-n3 harmonic 61.4 110.16 # 5/2017 15 1.4228 angle_coeff @angle:h1-cy-n harmonic 62.9 107.99 # 5/2017 80 0.6278 angle_coeff @angle:h1-cy-oh harmonic 63.3 109.11 # 5/2017 4 2.0154 angle_coeff @angle:h1-cy-os harmonic 62.9 109.23 # 5/2017 10 1.1356 angle_coeff @angle:h1-cy-s6 harmonic 41.7 111.19 # 5/2017 11 1.1767 angle_coeff @angle:h2-cy-n harmonic 59.8 114.50 # SOURCE4_SOURCE5 213 0.6904 angle_coeff @angle:h2-cy-os harmonic 63.0 108.84 # 5/2017 12 0.4716 angle_coeff @angle:h2-cy-s6 harmonic 41.8 110.84 # 5/2017 23 1.9357 angle_coeff @angle:h2-cy-ss harmonic 42.0 109.66 # 5/2017 87 0.4949 angle_coeff @angle:hc-cy-hc harmonic 38.8 108.97 # 5/2017 285 0.5322 angle_coeff @angle:n-cy-os harmonic 109.9 110.91 # 5/2017 3 2.6953 angle_coeff @angle:n-cy-s6 harmonic 82.4 103.18 # SOURCE4_SOURCE5 18 0.8204 angle_coeff @angle:n-cy-ss harmonic 81.7 105.13 # SOURCE4_SOURCE5 165 0.4214 angle_coeff @angle:nh-cz-nh harmonic 112.6 120.14 # SOURCE4_SOURCE5 67 0.3910 angle_coeff @angle:br-n1-c1 harmonic 52.1 180.00 # HF/6-31G* 1 angle_coeff @angle:c1-n1-c1 harmonic 65.9 179.92 # HF/6-31G* 1 angle_coeff @angle:c1-n1-c2 harmonic 61.7 177.73 # HF/6-31G* 1 angle_coeff @angle:c1-n1-c3 harmonic 57.8 177.72 # HF/6-31G*_SOURCE5 6 0.4473 angle_coeff @angle:c1-n1-ca harmonic 60.5 179.99 # HF/6-31G* 1 angle_coeff @angle:c1-n1-cl harmonic 62.2 179.95 # HF/6-31G* 1 angle_coeff @angle:c1-n1-f harmonic 73.9 179.96 # HF/6-31G* 1 angle_coeff @angle:c1-n1-hn harmonic 45.5 179.98 # HF/6-31G* 1 angle_coeff @angle:c1-n1-i harmonic 49.1 179.95 # HF/6-31G* 1 angle_coeff @angle:c1-n1-n1 harmonic 83.2 180.00 # HF/6-31G* 1 angle_coeff @angle:c1-n1-n2 harmonic 81.6 171.56 # HF/6-31G* 1 angle_coeff @angle:c1-n1-n3 harmonic 76.1 175.59 # HF/6-31G* 1 angle_coeff @angle:c1-n1-n4 harmonic 74.8 179.69 # HF/6-31G* 1 angle_coeff @angle:c1-n1-na harmonic 75.1 180.00 # HF/6-31G* 1 angle_coeff @angle:c1-n1-nh harmonic 76.3 176.35 # HF/6-31G* 1 angle_coeff @angle:c1-n1-o harmonic 77.9 179.95 # HF/6-31G* 1 angle_coeff @angle:c1-n1-oh harmonic 78.3 174.31 # HF/6-31G* 1 angle_coeff @angle:c1-n1-os harmonic 77.4 176.61 # HF/6-31G* 1 angle_coeff @angle:c1-n1-p2 harmonic 71.0 172.83 # HF/6-31G* 1 angle_coeff @angle:c1-n1-p3 harmonic 71.6 173.51 # HF/6-31G* 1 angle_coeff @angle:c1-n1-p4 harmonic 70.7 173.64 # HF/6-31G* 1 angle_coeff @angle:c1-n1-p5 harmonic 74.4 177.28 # HF/6-31G* 1 angle_coeff @angle:c1-n1-s2 harmonic 61.9 178.11 # HF/6-31G* 1 angle_coeff @angle:c1-n1-s4 harmonic 56.7 169.60 # HF/6-31G* 1 angle_coeff @angle:c1-n1-s harmonic 54.8 179.99 # HF/6-31G* 1 angle_coeff @angle:c1-n1-s6 harmonic 63.4 175.92 # HF/6-31G* 1 angle_coeff @angle:c1-n1-sh harmonic 57.2 174.25 # HF/6-31G* 1 angle_coeff @angle:c1-n1-ss harmonic 56.9 176.06 # HF/6-31G* 1 angle_coeff @angle:c2-n1-n1 harmonic 77.2 180.00 # HF/6-31G* 1 angle_coeff @angle:c2-n1-o harmonic 91.4 116.94 # SOURCE3 2 0.0060 angle_coeff @angle:c2-n1-s harmonic 66.6 118.00 # SOURCE3 2 0.0121 angle_coeff @angle:c3-n1-n1 harmonic 72.2 180.00 # HF/6-31G* 1 angle_coeff @angle:ca-n1-n1 harmonic 76.1 180.00 # HF/6-31G* 1 angle_coeff @angle:ce-n1-o harmonic 89.2 122.40 # CORR 2 angle_coeff @angle:ce-n1-s harmonic 66.7 117.34 # CORR 2 angle_coeff @angle:cf-n1-o harmonic 89.2 122.40 # CORR 2 angle_coeff @angle:cf-n1-s harmonic 66.7 117.34 # CORR 2 angle_coeff @angle:cl-n1-n1 harmonic 78.0 179.94 # HF/6-31G* 1 angle_coeff @angle:f-n1-n1 harmonic 92.9 179.93 # HF/6-31G* 1 angle_coeff @angle:hn-n1-n1 harmonic 57.7 179.91 # HF/6-31G* 1 angle_coeff @angle:i-n1-n1 harmonic 61.3 179.94 # HF/6-31G* 1 angle_coeff @angle:n1-n1-n1 harmonic 105.1 179.97 # HF/6-31G* 1 angle_coeff @angle:n1-n1-n2 harmonic 102.5 172.85 # HF/6-31G*_SOURCE5 38 0.7957 angle_coeff @angle:n1-n1-n3 harmonic 95.8 175.09 # HF/6-31G* 1 angle_coeff @angle:n1-n1-n4 harmonic 94.1 179.91 # HF/6-31G* 1 angle_coeff @angle:n1-n1-na harmonic 94.5 179.97 # HF/6-31G* 1 angle_coeff @angle:n1-n1-nh harmonic 96.1 176.00 # HF/6-31G* 1 angle_coeff @angle:n1-n1-o harmonic 98.2 179.94 # HF/6-31G* 1 angle_coeff @angle:n1-n1-oh harmonic 98.8 173.77 # HF/6-31G* 1 angle_coeff @angle:n1-n1-os harmonic 97.6 176.12 # HF/6-31G* 1 angle_coeff @angle:n1-n1-p2 harmonic 88.5 174.71 # HF/6-31G* 1 angle_coeff @angle:n1-n1-p3 harmonic 89.5 174.27 # HF/6-31G* 1 angle_coeff @angle:n1-n1-s harmonic 68.7 180.00 # SOURCE3 1 angle_coeff @angle:n1-n1-sh harmonic 71.6 175.07 # HF/6-31G* 1 angle_coeff @angle:n1-n1-ss harmonic 71.5 175.61 # HF/6-31G* 1 angle_coeff @angle:o-n1-p2 harmonic 107.3 116.05 # SOURCE3 1 angle_coeff @angle:p2-n1-s harmonic 83.7 119.93 # SOURCE3 1 angle_coeff @angle:br-n2-br harmonic 64.5 106.60 # SOURCE3 1 angle_coeff @angle:br-n2-c2 harmonic 60.2 112.40 # SOURCE3 1 angle_coeff @angle:br-n2-n2 harmonic 76.1 110.42 # SOURCE3 1 angle_coeff @angle:br-n2-o harmonic 74.5 114.47 # SOURCE3 1 angle_coeff @angle:br-n2-p2 harmonic 82.7 111.03 # SOURCE3 1 angle_coeff @angle:br-n2-s harmonic 63.5 115.78 # SOURCE3 1 angle_coeff @angle:c1-n2-c1 harmonic 77.4 121.10 # SOURCE3 1 angle_coeff @angle:c1-n2-c3 harmonic 60.9 151.88 # SOURCE3 4 15.8282 angle_coeff @angle:c1-n2-cl harmonic 68.8 118.80 # SOURCE2 1 angle_coeff @angle:c1-n2-hn harmonic 52.3 126.50 # SOURCE2 3 7.6267 angle_coeff @angle:c1-n2-n2 harmonic 97.2 113.40 # SOURCE3 1 angle_coeff @angle:c1-n2-o harmonic 99.3 113.59 # SOURCE3 1 angle_coeff @angle:c1-n2-p2 harmonic 88.5 119.57 # SOURCE3 1 angle_coeff @angle:c1-n2-s harmonic 71.9 117.67 # SOURCE3 1 angle_coeff @angle:c2-n2-c2 harmonic 73.2 118.18 # SOURCE3 1 angle_coeff @angle:c2-n2-c3 harmonic 68.5 115.30 # SOURCE3 8 4.2940 angle_coeff @angle:c2-n2-ca harmonic 72.1 119.94 # SOURCE3 1 angle_coeff @angle:c2-n2-cl harmonic 70.5 112.64 # SOURCE3 1 angle_coeff @angle:c2-n2-f harmonic 90.8 108.14 # SOURCE3 1 angle_coeff @angle:c2-n2-hn harmonic 53.2 110.80 # SOURCE3_SOURCE5 419 0.5563 angle_coeff @angle:c2-n2-i harmonic 54.9 114.74 # SOURCE3 2 0.0139 angle_coeff @angle:c2-n2-n1 harmonic 94.7 115.09 # HF/6-31G* 1 angle_coeff @angle:c2-n2-n2 harmonic 98.5 103.59 # SOURCE3 2 angle_coeff @angle:c2-n2-n3 harmonic 90.0 118.14 # SOURCE3 1 angle_coeff @angle:c2-n2-n4 harmonic 78.6 112.22 # SOURCE3 3 0.0406 angle_coeff @angle:c2-n2-n harmonic 88.9 117.93 # SOURCE4_SOURCE5 32 1.2067 angle_coeff @angle:c2-n2-na harmonic 88.7 117.58 # SOURCE3 8 1.6671 angle_coeff @angle:c2-n2-nh harmonic 89.3 117.61 # SOURCE3 6 3.2642 angle_coeff @angle:c2-n2-no harmonic 86.0 118.02 # SOURCE3_SOURCE5 8 0.7772 angle_coeff @angle:c2-n2-o harmonic 94.4 116.94 # SOURCE3 1 angle_coeff @angle:c2-n2-oh harmonic 90.4 111.12 # SOURCE4_SOURCE5 59 1.2303 angle_coeff @angle:c2-n2-os harmonic 90.0 110.96 # SOURCE4_SOURCE5 46 1.0478 angle_coeff @angle:c2-n2-p2 harmonic 88.8 116.00 # SOURCE3 1 angle_coeff @angle:c2-n2-p3 harmonic 80.9 119.30 # SOURCE3 3 2.8489 angle_coeff @angle:c2-n2-p4 harmonic 82.7 118.77 # SOURCE3 1 angle_coeff @angle:c2-n2-s4 harmonic 70.1 112.29 # SOURCE3 1 angle_coeff @angle:c2-n2-s6 harmonic 70.8 116.24 # SOURCE3 1 angle_coeff @angle:c2-n2-s harmonic 70.7 118.00 # SOURCE3 1 angle_coeff @angle:c2-n2-sh harmonic 64.9 115.48 # SOURCE3 1 angle_coeff @angle:c2-n2-ss harmonic 66.9 118.04 # SOURCE3 4 2.2804 angle_coeff @angle:c3-n2-c3 harmonic 66.1 110.70 # SOURCE3 1 angle_coeff @angle:c3-n2-ca harmonic 68.2 115.05 # SOURCE4_SOURCE5 12 1.0676 angle_coeff @angle:c3-n2-ce harmonic 67.4 118.67 # CORR_SOURCE5 270 1.8559 angle_coeff @angle:c3-n2-cf harmonic 67.4 118.67 # CORR_SOURCE5 270 1.8559 angle_coeff @angle:c3-n2-hn harmonic 45.9 118.40 # SOURCE3 1 angle_coeff @angle:c3-n2-n1 harmonic 86.6 116.10 # SOURCE4_SOURCE5 33 0.4557 angle_coeff @angle:c3-n2-n2 harmonic 87.8 110.84 # SOURCE3_SOURCE5 20 1.2862 angle_coeff @angle:c3-n2-nh harmonic 86.1 109.99 # SOURCE3 1 angle_coeff @angle:c3-n2-o harmonic 88.3 112.40 # SOURCE2 1 angle_coeff @angle:c3-n2-p2 harmonic 85.9 114.21 # SOURCE3 2 2.2772 angle_coeff @angle:c3-n2-s6 harmonic 68.3 113.84 # SOURCE3 1 angle_coeff @angle:c3-n2-s harmonic 67.8 116.72 # SOURCE3 1 angle_coeff @angle:ca-n2-ca harmonic 73.9 112.20 # SOURCE3 1 angle_coeff @angle:ca-n2-hn harmonic 50.4 120.00 # SOURCE3 1 angle_coeff @angle:ca-n2-n2 harmonic 93.3 113.53 # SOURCE3 1 angle_coeff @angle:ca-n2-o harmonic 93.9 116.00 # SOURCE2 1 angle_coeff @angle:ca-n2-p2 harmonic 87.6 118.11 # SOURCE3 1 angle_coeff @angle:ca-n2-s harmonic 69.8 120.11 # SOURCE3 1 angle_coeff @angle:c-n2-c2 harmonic 68.3 120.97 # SOURCE3 1 angle_coeff @angle:c-n2-c harmonic 64.6 123.80 # SOURCE3 1 angle_coeff @angle:c-n2-ca harmonic 68.0 120.50 # SOURCE3 1 angle_coeff @angle:cc-n2-cl harmonic 69.5 115.79 # CORR 2 angle_coeff @angle:cc-n2-hn harmonic 52.8 111.25 # CORR_SOURCE5 44 0.9238 angle_coeff @angle:cc-n2-na harmonic 91.8 109.24 # SOURCE4_SOURCE5 23 1.5921 angle_coeff @angle:cc-n2-nh harmonic 88.7 118.47 # SOURCE4_SOURCE5 13 1.7276 angle_coeff @angle:cd-n2-cl harmonic 69.5 115.79 # CORR 2 angle_coeff @angle:cd-n2-hn harmonic 52.8 111.25 # CORR_SOURCE5 44 0.9238 angle_coeff @angle:ce-n2-hn harmonic 53.0 111.00 # CORR_SOURCE5 129 0.3980 angle_coeff @angle:ce-n2-n harmonic 88.7 117.98 # CORR_SOURCE5 153 0.9604 angle_coeff @angle:ce-n2-nh harmonic 88.8 118.34 # CORR_SOURCE5 99 1.0308 angle_coeff @angle:ce-n2-o harmonic 96.2 112.16 # SOURCE3 1 angle_coeff @angle:ce-n2-oh harmonic 89.5 112.79 # CORR_SOURCE5 124 1.4261 angle_coeff @angle:ce-n2-os harmonic 89.1 112.79 # CORR_SOURCE5 58 1.1282 angle_coeff @angle:ce-n2-s harmonic 71.2 116.28 # SOURCE3 1 angle_coeff @angle:cf-n2-hn harmonic 52.9 111.05 # CORR_SOURCE5 5 0.7460 angle_coeff @angle:cf-n2-n harmonic 88.7 117.98 # CORR_SOURCE5 153 0.9604 angle_coeff @angle:cf-n2-nh harmonic 88.8 118.34 # CORR_SOURCE5 99 1.0308 angle_coeff @angle:cf-n2-o harmonic 96.2 112.16 # SOURCE3 1 angle_coeff @angle:cf-n2-oh harmonic 89.5 112.79 # CORR_SOURCE5 124 1.4261 angle_coeff @angle:cf-n2-os harmonic 89.1 112.79 # CORR_SOURCE5 58 1.1282 angle_coeff @angle:cf-n2-s harmonic 71.2 116.28 # SOURCE3 1 angle_coeff @angle:cl-n2-n1 harmonic 90.0 108.70 # SOURCE2 1 angle_coeff @angle:cl-n2-n2 harmonic 89.2 110.47 # SOURCE3 1 angle_coeff @angle:cl-n2-o harmonic 87.9 114.03 # SOURCE3 1 angle_coeff @angle:cl-n2-p2 harmonic 93.1 112.98 # SOURCE3 1 angle_coeff @angle:cl-n2-s harmonic 72.6 115.77 # SOURCE3 1 angle_coeff @angle:cx-n2-n2 harmonic 115.2 65.27 # 5/2017 3 0.2783 angle_coeff @angle:f-n2-n2 harmonic 110.9 114.60 # SOURCE2 1 angle_coeff @angle:f-n2-o harmonic 114.5 110.10 # SOURCE2 1 angle_coeff @angle:f-n2-p2 harmonic 113.3 107.10 # SOURCE3 1 angle_coeff @angle:f-n2-s harmonic 89.0 110.73 # SOURCE3 1 angle_coeff @angle:hn-n2-hn harmonic 38.3 120.00 # SOURCE3 1 angle_coeff @angle:hn-n2-n1 harmonic 67.7 114.10 # SOURCE2 1 angle_coeff @angle:hn-n2-n2 harmonic 69.0 105.01 # SOURCE3 19 1.5183 angle_coeff @angle:hn-n2-ne harmonic 67.7 108.56 # SOURCE3 29 5.5708 angle_coeff @angle:hn-n2-nf harmonic 67.7 108.56 # SOURCE3 29 angle_coeff @angle:hn-n2-o harmonic 70.3 107.37 # SOURCE3 1 angle_coeff @angle:hn-n2-p2 harmonic 59.8 112.09 # SOURCE3 18 4.0663 angle_coeff @angle:hn-n2-p4 harmonic 55.6 111.33 # SOURCE3 1 angle_coeff @angle:hn-n2-p5 harmonic 57.5 122.34 # SOURCE3 1 angle_coeff @angle:hn-n2-pe harmonic 62.6 111.41 # SOURCE3 20 4.9895 angle_coeff @angle:hn-n2-pf harmonic 62.6 111.41 # SOURCE3 20 angle_coeff @angle:hn-n2-s2 harmonic 47.7 115.80 # SOURCE2 1 angle_coeff @angle:hn-n2-s4 harmonic 46.6 111.21 # SOURCE3 1 angle_coeff @angle:hn-n2-s harmonic 49.4 108.17 # SOURCE3 1 angle_coeff @angle:hn-n2-s6 harmonic 48.4 111.17 # SOURCE3_SOURCE5 7 0.7012 angle_coeff @angle:i-n2-n2 harmonic 69.5 111.79 # SOURCE3 1 angle_coeff @angle:i-n2-o harmonic 67.5 116.82 # SOURCE3 1 angle_coeff @angle:i-n2-p2 harmonic 77.6 113.26 # SOURCE3 1 angle_coeff @angle:i-n2-s harmonic 59.6 116.85 # SOURCE3 1 angle_coeff @angle:n1-n2-n1 harmonic 122.8 112.00 # HF/6-31G* 1 angle_coeff @angle:n2-n2-n1 harmonic 95.4 180.00 # dac_for_azides 0 angle_coeff @angle:n2-n2-n2 harmonic 120.7 109.49 # SOURCE3 2 angle_coeff @angle:n2-n2-n3 harmonic 118.0 108.88 # SOURCE3 1 angle_coeff @angle:n2-n2-n4 harmonic 101.2 106.45 # SOURCE3 1 angle_coeff @angle:n2-n2-na harmonic 114.3 112.23 # SOURCE3 1 angle_coeff @angle:n2-n2-nh harmonic 115.3 111.70 # SOURCE3 5 0.3475 angle_coeff @angle:n2-n2-no harmonic 114.1 105.97 # SOURCE3 1 angle_coeff @angle:n2-n2-o harmonic 122.4 110.43 # SOURCE3 1 angle_coeff @angle:n2-n2-oh harmonic 113.5 111.51 # SOURCE3 1 angle_coeff @angle:n2-n2-os harmonic 114.6 108.38 # SOURCE3 1 angle_coeff @angle:n2-n2-p2 harmonic 114.9 109.15 # SOURCE3 1 angle_coeff @angle:n2-n2-p3 harmonic 104.2 113.05 # SOURCE3 1 angle_coeff @angle:n2-n2-p4 harmonic 103.8 118.77 # SOURCE3 1 angle_coeff @angle:n2-n2-p5 harmonic 114.5 110.46 # SOURCE3 1 angle_coeff @angle:n2-n2-s4 harmonic 90.1 107.30 # SOURCE3 1 angle_coeff @angle:n2-n2-s6 harmonic 90.9 111.25 # SOURCE3 1 angle_coeff @angle:n2-n2-s harmonic 89.6 115.91 # SOURCE3 1 angle_coeff @angle:n2-n2-sh harmonic 83.0 111.10 # SOURCE3 1 angle_coeff @angle:n2-n2-ss harmonic 86.1 112.14 # SOURCE3 1 angle_coeff @angle:n3-n2-n3 harmonic 112.2 115.07 # SOURCE3 1 angle_coeff @angle:n3-n2-o harmonic 117.2 114.00 # SOURCE2 1 angle_coeff @angle:n3-n2-p2 harmonic 110.5 115.34 # SOURCE3 1 angle_coeff @angle:n3-n2-s harmonic 87.9 117.13 # SOURCE3 1 angle_coeff @angle:n4-n2-n4 harmonic 92.2 106.70 # SOURCE3 1 angle_coeff @angle:n4-n2-o harmonic 99.1 112.20 # SOURCE3 1 angle_coeff @angle:n4-n2-p2 harmonic 101.4 113.07 # SOURCE3 1 angle_coeff @angle:n4-n2-s harmonic 78.5 118.50 # SOURCE3 1 angle_coeff @angle:na-n2-na harmonic 113.1 107.00 # SOURCE3 1 angle_coeff @angle:na-n2-o harmonic 115.6 113.09 # SOURCE3 1 angle_coeff @angle:na-n2-p2 harmonic 107.8 119.16 # SOURCE3 1 angle_coeff @angle:na-n2-s harmonic 86.7 118.26 # SOURCE3 1 angle_coeff @angle:ne-n2-nh harmonic 114.3 113.34 # CORR_SOURCE5 18 1.2157 angle_coeff @angle:ne-n2-o harmonic 122.3 110.31 # SOURCE3 1 angle_coeff @angle:ne-n2-s harmonic 89.4 116.22 # SOURCE3 1 angle_coeff @angle:nf-n2-nh harmonic 114.3 113.34 # CORR_SOURCE5 18 1.2157 angle_coeff @angle:nf-n2-o harmonic 122.3 110.31 # SOURCE3 1 angle_coeff @angle:nf-n2-s harmonic 89.4 116.22 # SOURCE3 1 angle_coeff @angle:nh-n2-nh harmonic 107.4 121.20 # SOURCE3 1 angle_coeff @angle:nh-n2-o harmonic 116.0 113.85 # SOURCE4_SOURCE5 33 1.0590 angle_coeff @angle:nh-n2-p2 harmonic 108.3 118.83 # SOURCE3 2 0.1024 angle_coeff @angle:nh-n2-s harmonic 87.5 116.90 # SOURCE3 2 0.2276 angle_coeff @angle:n-n2-n2 harmonic 116.8 108.16 # SOURCE4_SOURCE5 18 0.3340 angle_coeff @angle:n-n2-o harmonic 115.0 115.11 # SOURCE4_SOURCE5 85 0.2779 angle_coeff @angle:no-n2-no harmonic 109.5 103.70 # SOURCE3 1 angle_coeff @angle:no-n2-o harmonic 118.6 100.76 # SOURCE3 1 angle_coeff @angle:no-n2-p2 harmonic 109.5 111.95 # SOURCE3 1 angle_coeff @angle:n-n2-p2 harmonic 108.9 117.30 # SOURCE3 1 angle_coeff @angle:n-n2-s harmonic 87.8 115.74 # SOURCE3 1 angle_coeff @angle:oh-n2-oh harmonic 114.0 101.70 # SOURCE3 1 angle_coeff @angle:oh-n2-p2 harmonic 109.1 115.11 # SOURCE3 1 angle_coeff @angle:oh-n2-s harmonic 87.0 116.08 # SOURCE3 1 angle_coeff @angle:o-n2-o harmonic 122.3 115.37 # SOURCE3 1 angle_coeff @angle:o-n2-oh harmonic 114.8 112.15 # SOURCE2 2 1.4500 angle_coeff @angle:o-n2-os harmonic 115.1 110.35 # SOURCE3 2 0.0042 angle_coeff @angle:o-n2-p2 harmonic 112.2 116.08 # SOURCE3 1 angle_coeff @angle:o-n2-p3 harmonic 104.4 113.43 # SOURCE3 1 angle_coeff @angle:o-n2-p4 harmonic 108.0 110.61 # SOURCE3 1 angle_coeff @angle:o-n2-p5 harmonic 116.1 109.11 # SOURCE3 1 angle_coeff @angle:o-n2-pe harmonic 107.8 134.56 # SOURCE3 1 angle_coeff @angle:o-n2-pf harmonic 107.8 134.56 # SOURCE3 1 angle_coeff @angle:o-n2-s4 harmonic 90.1 108.91 # SOURCE3 1 angle_coeff @angle:o-n2-s6 harmonic 91.7 111.34 # SOURCE3 1 angle_coeff @angle:o-n2-s harmonic 90.0 117.18 # SOURCE3 1 angle_coeff @angle:o-n2-sh harmonic 81.9 114.98 # SOURCE3 1 angle_coeff @angle:os-n2-os harmonic 108.7 110.29 # SOURCE3 1 angle_coeff @angle:os-n2-p2 harmonic 111.3 110.20 # SOURCE3 1 angle_coeff @angle:o-n2-ss harmonic 85.3 115.77 # SOURCE3_SOURCE5 7 0.2342 angle_coeff @angle:os-n2-s harmonic 88.2 112.23 # SOURCE3 1 angle_coeff @angle:p2-n2-p2 harmonic 113.2 116.80 # SOURCE3 1 angle_coeff @angle:p2-n2-p3 harmonic 104.0 124.48 # SOURCE3 1 angle_coeff @angle:p2-n2-p4 harmonic 103.8 128.37 # SOURCE3 1 angle_coeff @angle:p2-n2-p5 harmonic 110.3 123.47 # SOURCE3 1 angle_coeff @angle:p2-n2-s4 harmonic 89.9 112.10 # SOURCE3 1 angle_coeff @angle:p2-n2-s6 harmonic 90.0 115.70 # SOURCE3 1 angle_coeff @angle:p2-n2-s harmonic 89.5 117.84 # SOURCE3 1 angle_coeff @angle:p2-n2-sh harmonic 83.8 118.45 # SOURCE3 1 angle_coeff @angle:p2-n2-ss harmonic 85.5 120.43 # SOURCE3 1 angle_coeff @angle:p3-n2-p3 harmonic 101.4 120.40 # SOURCE3 1 angle_coeff @angle:p3-n2-s harmonic 83.4 120.86 # SOURCE3 1 angle_coeff @angle:p4-n2-s harmonic 81.1 131.84 # SOURCE3 1 angle_coeff @angle:p5-n2-p5 harmonic 111.8 120.60 # SOURCE3 1 angle_coeff @angle:p5-n2-s harmonic 88.9 119.89 # SOURCE3 1 angle_coeff @angle:pe-n2-s harmonic 92.3 115.73 # SOURCE3 1 angle_coeff @angle:pf-n2-s harmonic 92.3 115.73 # SOURCE3 1 angle_coeff @angle:s4-n2-s4 harmonic 67.8 119.18 # SOURCE3 1 angle_coeff @angle:s4-n2-s6 harmonic 69.0 119.18 # SOURCE3 1 angle_coeff @angle:s6-n2-s6 harmonic 70.3 119.18 # SOURCE3 1 angle_coeff @angle:sh-n2-sh harmonic 61.6 123.93 # SOURCE3 1 angle_coeff @angle:sh-n2-ss harmonic 63.0 123.93 # SOURCE3 1 angle_coeff @angle:s-n2-s harmonic 70.4 120.88 # SOURCE3 1 angle_coeff @angle:s-n2-s4 harmonic 71.1 113.00 # SOURCE3 1 angle_coeff @angle:s-n2-s6 harmonic 70.4 119.61 # SOURCE3 1 angle_coeff @angle:s-n2-sh harmonic 65.3 122.05 # SOURCE3 1 angle_coeff @angle:s-n2-ss harmonic 68.4 118.19 # SOURCE3 1 angle_coeff @angle:ss-n2-ss harmonic 64.7 123.93 # SOURCE3 1 angle_coeff @angle:br-n3-br harmonic 67.1 107.15 # SOURCE3 1 angle_coeff @angle:br-n3-c3 harmonic 63.9 106.93 # SOURCE3 2 angle_coeff @angle:c1-n3-c1 harmonic 68.2 123.34 # SOURCE3 1 angle_coeff @angle:c1-n3-f harmonic 91.9 104.70 # SOURCE2 1 angle_coeff @angle:c1-n3-hn harmonic 50.2 114.78 # SOURCE3_SOURCE5 7 0.4776 angle_coeff @angle:c1-n3-o harmonic 89.2 116.63 # SOURCE3 1 angle_coeff @angle:c2-n3-c2 harmonic 68.2 124.68 # SOURCE3 1 angle_coeff @angle:c2-n3-hn harmonic 49.5 119.38 # SOURCE3 1 angle_coeff @angle:c3-n3-c3 harmonic 65.7 112.35 # SOURCE3_SOURCE5 10425 1.3688 angle_coeff @angle:c3-n3-cl harmonic 72.0 107.23 # SOURCE3 3 0.3673 angle_coeff @angle:c3-n3-cx harmonic 65.7 114.10 # 5/2017 13 0.8187 angle_coeff @angle:c3-n3-cy harmonic 65.7 112.88 # 5/2017 15 1.5846 angle_coeff @angle:c3-n3-f harmonic 88.8 103.13 # SOURCE3 2 angle_coeff @angle:c3-n3-hn harmonic 47.8 109.29 # SOURCE3_SOURCE5 6742 0.6614 angle_coeff @angle:c3-n3-i harmonic 60.4 108.48 # SOURCE3 2 angle_coeff @angle:c3-n3-n2 harmonic 83.5 118.75 # SOURCE2 2 2.6500 angle_coeff @angle:c3-n3-n3 harmonic 83.5 110.80 # SOURCE3_SOURCE5 91 1.4698 angle_coeff @angle:c3-n3-n4 harmonic 84.2 109.65 # SOURCE3 3 0.1146 angle_coeff @angle:c3-n3-n harmonic 84.2 111.71 # SOURCE4_SOURCE5 108 1.7154 angle_coeff @angle:c3-n3-nh harmonic 83.8 111.77 # SOURCE4_SOURCE5 54 1.2232 angle_coeff @angle:c3-n3-no harmonic 82.4 116.93 # SOURCE3_SOURCE5 25 0.8475 angle_coeff @angle:c3-n3-o harmonic 86.1 113.31 # SOURCE3 5 8.9081 angle_coeff @angle:c3-n3-oh harmonic 85.9 106.49 # SOURCE4_SOURCE5 51 1.1723 angle_coeff @angle:c3-n3-os harmonic 85.5 105.80 # SOURCE4_SOURCE5 28 1.5996 angle_coeff @angle:c3-n3-p3 harmonic 79.9 119.67 # SOURCE3_SOURCE5 17 1.9089 angle_coeff @angle:c3-n3-p5 harmonic 81.8 119.86 # SOURCE4_SOURCE5 188 2.0452 angle_coeff @angle:c3-n3-s4 harmonic 63.0 114.49 # SOURCE3_SOURCE5 8 1.8120 angle_coeff @angle:c3-n3-s6 harmonic 64.5 116.55 # SOURCE4_SOURCE5 179 1.8765 angle_coeff @angle:c3-n3-s harmonic 63.3 110.02 # SOURCE3 1 angle_coeff @angle:c3-n3-sh harmonic 63.9 112.70 # SOURCE3 1 angle_coeff @angle:c3-n3-ss harmonic 63.3 116.25 # SOURCE3_SOURCE5 14 1.9512 angle_coeff @angle:c3-n3-sy harmonic 64.3 115.25 # SOURCE4_SOURCE5 250 1.7586 angle_coeff @angle:cl-n3-cl harmonic 80.4 108.28 # SOURCE3 1 angle_coeff @angle:cl-n3-hn harmonic 48.3 104.39 # SOURCE3 2 angle_coeff @angle:cl-n3-n3 harmonic 90.4 107.65 # SOURCE3 1 angle_coeff @angle:cx-n3-cx harmonic 89.0 60.73 # SOURCE4_SOURCE5 147 0.2518 angle_coeff @angle:cx-n3-hn harmonic 48.3 109.96 # 5/2017 39 0.5645 angle_coeff @angle:cx-n3-p5 harmonic 81.8 119.41 # SOURCE4_SOURCE5 173 1.2386 angle_coeff @angle:cx-n3-py harmonic 80.3 121.75 # SOURCE4_SOURCE5 20 1.0295 angle_coeff @angle:cy-n3-cy harmonic 66.4 110.98 # 5/2017 1 angle_coeff @angle:cy-n3-hn harmonic 47.8 110.26 # 5/2017 37 0.6694 angle_coeff @angle:f-n3-f harmonic 115.8 102.22 # SOURCE2 4 0.7562 angle_coeff @angle:f-n3-hn harmonic 65.9 99.80 # SOURCE2 1 angle_coeff @angle:hn-n3-hn harmonic 40.8 106.40 # SOURCE3_SOURCE5 2019 0.9777 angle_coeff @angle:hn-n3-i harmonic 36.7 109.98 # SOURCE3 2 angle_coeff @angle:hn-n3-n1 harmonic 64.1 110.17 # HF/6-31G* 1 angle_coeff @angle:hn-n3-n2 harmonic 63.3 115.94 # SOURCE3 1 angle_coeff @angle:hn-n3-n3 harmonic 61.2 107.68 # SOURCE3_SOURCE5 107 1.7630 angle_coeff @angle:hn-n3-n4 harmonic 61.9 106.91 # SOURCE3_SOURCE5 18 0.7068 angle_coeff @angle:hn-n3-n harmonic 62.5 108.12 # SOURCE3_SOURCE5 90 1.1435 angle_coeff @angle:hn-n3-na harmonic 62.0 107.89 # SOURCE3 1 angle_coeff @angle:hn-n3-nh harmonic 62.0 108.31 # SOURCE3_SOURCE5 85 1.2609 angle_coeff @angle:hn-n3-no harmonic 63.8 104.78 # SOURCE3 3 1.1126 angle_coeff @angle:hn-n3-o harmonic 65.1 113.32 # SOURCE3 3 4.3945 angle_coeff @angle:hn-n3-oh harmonic 63.8 102.30 # SOURCE3_SOURCE5 14 0.6850 angle_coeff @angle:hn-n3-os harmonic 62.7 102.75 # SOURCE3_SOURCE5 43 0.6086 angle_coeff @angle:hn-n3-p2 harmonic 55.4 120.26 # SOURCE3 1 angle_coeff @angle:hn-n3-p3 harmonic 54.0 116.89 # SOURCE3 9 3.8816 angle_coeff @angle:hn-n3-p4 harmonic 56.1 113.05 # SOURCE3 2 angle_coeff @angle:hn-n3-p5 harmonic 56.8 114.32 # SOURCE3_SOURCE5 63 1.6600 angle_coeff @angle:hn-n3-s4 harmonic 42.9 109.14 # SOURCE3_SOURCE5 13 1.2903 angle_coeff @angle:hn-n3-s harmonic 41.8 109.47 # SOURCE3 1 angle_coeff @angle:hn-n3-s6 harmonic 45.1 109.60 # SOURCE4_SOURCE5 234 1.2605 angle_coeff @angle:hn-n3-sh harmonic 43.4 108.67 # SOURCE3 3 2.5025 angle_coeff @angle:hn-n3-ss harmonic 43.4 110.83 # SOURCE3_SOURCE5 14 1.1613 angle_coeff @angle:hn-n3-sy harmonic 44.5 109.50 # SOURCE4_SOURCE5 617 0.8005 angle_coeff @angle:i-n3-i harmonic 65.5 111.27 # SOURCE3 1 angle_coeff @angle:n1-n3-n1 harmonic 111.3 113.21 # HF/6-31G* 1 angle_coeff @angle:n2-n3-n2 harmonic 110.4 118.73 # SOURCE3 1 angle_coeff @angle:n2-n3-o harmonic 113.4 114.91 # SOURCE3 1 angle_coeff @angle:n3-n3-n3 harmonic 107.9 105.71 # SOURCE3 3 0.3561 angle_coeff @angle:n4-n3-n4 harmonic 105.0 113.48 # SOURCE3 1 angle_coeff @angle:n4-n3-nh harmonic 108.6 107.14 # SOURCE3 1 angle_coeff @angle:na-n3-na harmonic 106.4 112.00 # SOURCE3 1 angle_coeff @angle:nh-n3-nh harmonic 109.2 107.15 # SOURCE3 1 angle_coeff @angle:n-n3-n harmonic 108.3 110.55 # SOURCE3 1 angle_coeff @angle:no-n3-no harmonic 106.6 115.26 # SOURCE3 1 angle_coeff @angle:oh-n3-oh harmonic 109.2 107.18 # SOURCE3 1 angle_coeff @angle:o-n3-o harmonic 109.3 126.14 # SOURCE3 1 angle_coeff @angle:o-n3-p2 harmonic 106.9 117.02 # SOURCE3 1 angle_coeff @angle:o-n3-p4 harmonic 105.7 116.65 # SOURCE3 1 angle_coeff @angle:o-n3-s4 harmonic 81.0 114.09 # SOURCE3 1 angle_coeff @angle:o-n3-s6 harmonic 84.4 113.80 # SOURCE3 1 angle_coeff @angle:o-n3-s harmonic 77.5 119.81 # SOURCE3 1 angle_coeff @angle:os-n3-os harmonic 107.6 106.52 # SOURCE3 1 angle_coeff @angle:p2-n3-p2 harmonic 103.1 130.13 # SOURCE3 1 angle_coeff @angle:p3-n3-p3 harmonic 104.1 118.74 # SOURCE3 3 3.3755 angle_coeff @angle:p4-n3-p4 harmonic 107.3 116.35 # SOURCE3 1 angle_coeff @angle:p5-n3-p5 harmonic 107.6 119.42 # SOURCE3 1 angle_coeff @angle:s4-n3-s4 harmonic 62.0 120.02 # SOURCE3 1 angle_coeff @angle:s4-n3-s6 harmonic 63.2 120.95 # SOURCE3 1 angle_coeff @angle:s6-n3-s6 harmonic 65.5 118.54 # SOURCE3_SOURCE5 18 1.1456 angle_coeff @angle:sh-n3-sh harmonic 62.9 118.63 # SOURCE3 1 angle_coeff @angle:sh-n3-ss harmonic 62.9 119.67 # SOURCE3 1 angle_coeff @angle:s-n3-s harmonic 58.0 131.36 # SOURCE3 1 angle_coeff @angle:ss-n3-ss harmonic 63.2 119.57 # SOURCE3 1 angle_coeff @angle:br-n4-br harmonic 65.7 114.82 # SOURCE3 1 angle_coeff @angle:br-n4-hn harmonic 41.3 108.44 # SOURCE3 7 0.5630 angle_coeff @angle:c1-n4-c1 harmonic 67.5 113.87 # SOURCE3 1 angle_coeff @angle:c1-n4-hn harmonic 49.0 110.19 # SOURCE3 7 1.0847 angle_coeff @angle:c2-n4-c2 harmonic 63.6 112.58 # SOURCE3 1 angle_coeff @angle:c2-n4-c3 harmonic 64.0 110.96 # SOURCE4 13 2.4632 angle_coeff @angle:c2-n4-hn harmonic 46.1 110.37 # SOURCE3_SOURCE5 39 1.1227 angle_coeff @angle:c3-n4-c3 harmonic 64.5 109.66 # SOURCE3_SOURCE5 2931 1.1695 angle_coeff @angle:c3-n4-ca harmonic 64.8 110.53 # SOURCE4_SOURCE5 127 1.4968 angle_coeff @angle:c3-n4-cc harmonic 64.4 111.04 # SOURCE4_SOURCE5 18 1.4876 angle_coeff @angle:c3-n4-cl harmonic 71.8 108.04 # SOURCE3 3 angle_coeff @angle:c3-n4-hn harmonic 46.2 110.11 # SOURCE3 100 1.3136 angle_coeff @angle:c3-n4-n3 harmonic 83.6 107.70 # SOURCE3_SOURCE5 11 1.5498 angle_coeff @angle:c3-n4-n4 harmonic 79.8 114.07 # SOURCE3 4 angle_coeff @angle:c3-n4-n harmonic 82.7 109.74 # SOURCE4_SOURCE5 17 2.0520 angle_coeff @angle:c3-n4-nh harmonic 81.1 111.73 # SOURCE3 1 angle_coeff @angle:c3-n4-no harmonic 81.8 109.08 # SOURCE3 1 angle_coeff @angle:c3-n4-o harmonic 84.1 110.52 # SOURCE3_SOURCE5 7 0.8910 angle_coeff @angle:c3-n4-oh harmonic 82.0 113.73 # SOURCE3 1 angle_coeff @angle:c3-n4-os harmonic 83.9 107.42 # SOURCE3 3 3.5920 angle_coeff @angle:c3-n4-p2 harmonic 74.9 112.52 # SOURCE3 1 angle_coeff @angle:c3-n4-p3 harmonic 77.5 110.73 # SOURCE3 3 2.1084 angle_coeff @angle:c3-n4-p5 harmonic 78.2 113.22 # SOURCE3 3 0.4021 angle_coeff @angle:c3-n4-s4 harmonic 58.8 108.23 # SOURCE3 3 0.4195 angle_coeff @angle:c3-n4-s6 harmonic 59.3 111.56 # SOURCE3 3 1.8851 angle_coeff @angle:c3-n4-s harmonic 60.8 113.55 # SOURCE3 1 angle_coeff @angle:c3-n4-sh harmonic 60.7 115.81 # SOURCE3 1 angle_coeff @angle:c3-n4-ss harmonic 61.2 113.68 # SOURCE3 3 1.1405 angle_coeff @angle:ca-n4-ca harmonic 64.2 114.48 # SOURCE3 1 angle_coeff @angle:ca-n4-hn harmonic 46.9 110.50 # SOURCE3_SOURCE5 23 1.4863 angle_coeff @angle:c-n4-c harmonic 63.3 108.61 # SOURCE3 1 angle_coeff @angle:c-n4-hn harmonic 45.0 111.12 # SOURCE3_SOURCE5 17 0.9627 angle_coeff @angle:cl-n4-cl harmonic 79.1 114.91 # SOURCE3 1 angle_coeff @angle:cl-n4-hn harmonic 48.1 108.87 # SOURCE3 7 0.7719 angle_coeff @angle:f-n4-f harmonic 120.5 109.05 # SOURCE3 1 angle_coeff @angle:f-n4-hn harmonic 67.1 108.39 # SOURCE3 4 angle_coeff @angle:hn-n4-hn harmonic 40.0 108.30 # SOURCE3_SOURCE5 588 1.8224 angle_coeff @angle:hn-n4-i harmonic 37.8 108.72 # SOURCE3 7 1.2717 angle_coeff @angle:hn-n4-n1 harmonic 63.8 109.39 # HF/6-31G* 1 angle_coeff @angle:hn-n4-n2 harmonic 52.1 109.68 # SOURCE3 19 0.6266 angle_coeff @angle:hn-n4-n3 harmonic 60.8 110.40 # SOURCE3 11 0.7307 angle_coeff @angle:hn-n4-n4 harmonic 59.2 108.66 # SOURCE3 18 1.2967 angle_coeff @angle:hn-n4-n harmonic 61.1 109.08 # SOURCE3 13 1.6047 angle_coeff @angle:hn-n4-na harmonic 61.0 109.09 # SOURCE3_SOURCE5 31 1.0459 angle_coeff @angle:hn-n4-nh harmonic 59.6 109.92 # SOURCE3 12 0.7304 angle_coeff @angle:hn-n4-no harmonic 60.6 104.38 # SOURCE3 2 angle_coeff @angle:hn-n4-o harmonic 63.2 111.35 # SOURCE3_SOURCE5 11 1.4866 angle_coeff @angle:hn-n4-oh harmonic 62.6 108.09 # SOURCE3 6 1.6728 angle_coeff @angle:hn-n4-os harmonic 61.4 109.39 # SOURCE3 10 1.4403 angle_coeff @angle:hn-n4-p2 harmonic 48.7 110.50 # SOURCE3 25 1.0664 angle_coeff @angle:hn-n4-p3 harmonic 50.7 109.89 # SOURCE3 10 2.3870 angle_coeff @angle:hn-n4-p4 harmonic 48.6 111.33 # SOURCE3 3 angle_coeff @angle:hn-n4-p5 harmonic 52.3 110.00 # SOURCE3 10 1.0282 angle_coeff @angle:hn-n4-py harmonic 48.3 117.89 # SOURCE3 8 angle_coeff @angle:hn-n4-s4 harmonic 37.3 110.10 # SOURCE3 6 0.8471 angle_coeff @angle:hn-n4-s harmonic 41.3 106.89 # SOURCE3 6 1.0775 angle_coeff @angle:hn-n4-s6 harmonic 38.9 108.94 # SOURCE3 10 0.5715 angle_coeff @angle:hn-n4-sh harmonic 41.5 108.56 # SOURCE3 6 0.8535 angle_coeff @angle:hn-n4-ss harmonic 41.4 109.17 # SOURCE3 10 0.8455 angle_coeff @angle:i-n4-i harmonic 64.3 118.49 # SOURCE3 1 angle_coeff @angle:n1-n4-n1 harmonic 111.8 110.67 # HF/6-31G* 1 angle_coeff @angle:n2-n4-n2 harmonic 91.4 108.64 # SOURCE3 1 angle_coeff @angle:n3-n4-n3 harmonic 106.1 111.07 # SOURCE3 1 angle_coeff @angle:n4-n4-n4 harmonic 100.3 115.49 # SOURCE3 1 angle_coeff @angle:na-n4-na harmonic 101.9 119.60 # SOURCE3 1 angle_coeff @angle:nh-n4-nh harmonic 104.3 109.38 # SOURCE3 1 angle_coeff @angle:n-n4-n harmonic 102.6 118.62 # SOURCE3 1 angle_coeff @angle:oh-n4-oh harmonic 109.8 108.19 # SOURCE3 1 angle_coeff @angle:o-n4-o harmonic 106.8 120.97 # SOURCE3 1 angle_coeff @angle:os-n4-os harmonic 110.2 104.40 # SOURCE3 1 angle_coeff @angle:p2-n4-p2 harmonic 94.7 113.91 # SOURCE3 2 angle_coeff @angle:p3-n4-p3 harmonic 94.8 121.38 # SOURCE3 1 angle_coeff @angle:p5-n4-p5 harmonic 103.7 107.02 # SOURCE3 1 angle_coeff @angle:py-n4-py harmonic 123.6 69.79 # SOURCE3 2 angle_coeff @angle:s4-n4-s4 harmonic 56.3 115.43 # SOURCE3 1 angle_coeff @angle:s6-n4-s6 harmonic 59.5 109.51 # SOURCE3 1 angle_coeff @angle:sh-n4-sh harmonic 62.0 112.59 # SOURCE3 1 angle_coeff @angle:s-n4-s harmonic 58.3 124.55 # SOURCE3 1 angle_coeff @angle:ss-n4-ss harmonic 63.0 109.20 # SOURCE3 1 angle_coeff @angle:br-na-br harmonic 61.1 123.00 # SOURCE3 1 angle_coeff @angle:br-na-c2 harmonic 64.8 100.48 # SOURCE3 2 1.0536 angle_coeff @angle:br-na-ca harmonic 58.2 124.81 # SOURCE3 1 angle_coeff @angle:br-na-cc harmonic 58.2 124.62 # SOURCE3 3 0.5348 angle_coeff @angle:br-na-cd harmonic 58.2 124.62 # SOURCE3 3 angle_coeff @angle:br-na-nc harmonic 74.5 119.42 # SOURCE3 4 1.6703 angle_coeff @angle:br-na-nd harmonic 74.5 119.42 # SOURCE3 4 angle_coeff @angle:br-na-os harmonic 79.2 104.99 # SOURCE3 1 angle_coeff @angle:br-na-p2 harmonic 78.4 121.01 # SOURCE3 1 angle_coeff @angle:br-na-pc harmonic 78.9 120.26 # SOURCE3 3 2.1456 angle_coeff @angle:br-na-pd harmonic 78.9 120.26 # SOURCE3 3 angle_coeff @angle:br-na-ss harmonic 63.6 112.28 # SOURCE3 1 angle_coeff @angle:c1-na-c1 harmonic 69.2 117.20 # SOURCE3 1 angle_coeff @angle:c1-na-c2 harmonic 65.9 125.20 # SOURCE3 1 angle_coeff @angle:c1-na-ca harmonic 67.6 120.57 # SOURCE3 1 angle_coeff @angle:c1-na-cc harmonic 67.5 121.35 # SOURCE3 6 0.6517 angle_coeff @angle:c1-na-cd harmonic 67.5 121.35 # SOURCE3 6 0.6517 angle_coeff @angle:c1-na-nc harmonic 85.7 120.24 # SOURCE3 4 1.6849 angle_coeff @angle:c1-na-nd harmonic 85.8 120.24 # SOURCE3 4 angle_coeff @angle:c1-na-os harmonic 87.9 106.96 # SOURCE3 2 angle_coeff @angle:c1-na-p2 harmonic 79.8 122.25 # SOURCE3 1 angle_coeff @angle:c1-na-pc harmonic 80.7 121.48 # SOURCE3 3 2.1681 angle_coeff @angle:c1-na-pd harmonic 80.7 121.48 # SOURCE3 3 angle_coeff @angle:c1-na-ss harmonic 63.7 118.30 # SOURCE3 1 angle_coeff @angle:c2-na-c2 harmonic 69.3 110.37 # SOURCE3 6 0.5121 angle_coeff @angle:c2-na-c3 harmonic 65.7 117.20 # SOURCE3 2 angle_coeff @angle:c2-na-ca harmonic 65.5 124.97 # SOURCE4_SOURCE5 19 0.9360 angle_coeff @angle:c2-na-cc harmonic 65.2 126.55 # SOURCE3_SOURCE5 47 1.6996 angle_coeff @angle:c2-na-cd harmonic 65.2 126.55 # SOURCE3_SOURCE5 47 1.6996 angle_coeff @angle:c2-na-cl harmonic 73.0 101.01 # SOURCE3 2 1.5799 angle_coeff @angle:c2-na-f harmonic 90.7 103.11 # SOURCE3 1 angle_coeff @angle:c2-na-hn harmonic 47.7 119.28 # SOURCE3 14 6.6027 angle_coeff @angle:c2-na-i harmonic 62.5 106.74 # SOURCE3 1 angle_coeff @angle:c2-na-n1 harmonic 83.0 124.81 # HF/6-31G* 1 angle_coeff @angle:c2-na-n2 harmonic 82.5 125.00 # SOURCE3 1 angle_coeff @angle:c2-na-n3 harmonic 81.0 124.80 # SOURCE3 1 angle_coeff @angle:c2-na-n4 harmonic 81.7 121.32 # SOURCE3 1 angle_coeff @angle:c2-na-n harmonic 81.4 124.70 # SOURCE3 1 angle_coeff @angle:c2-na-na harmonic 81.7 124.60 # SOURCE3 1 angle_coeff @angle:c2-na-nc harmonic 84.2 120.80 # CORR_SOURCE5 5 1.0225 angle_coeff @angle:c2-na-nd harmonic 84.3 120.80 # CORR_SOURCE5 5 1.0225 angle_coeff @angle:c2-na-nh harmonic 81.6 124.98 # SOURCE3 1 angle_coeff @angle:c2-na-no harmonic 80.8 124.20 # SOURCE3 1 angle_coeff @angle:c2-na-o harmonic 85.6 125.90 # SOURCE3 1 angle_coeff @angle:c2-na-oh harmonic 82.1 123.90 # SOURCE3 1 angle_coeff @angle:c2-na-os harmonic 85.4 110.33 # SOURCE3 4 3.2172 angle_coeff @angle:c2-na-p2 harmonic 79.3 122.14 # SOURCE3 1 angle_coeff @angle:c2-na-p3 harmonic 77.6 126.10 # SOURCE3 1 angle_coeff @angle:c2-na-p4 harmonic 84.8 125.00 # SOURCE3 1 angle_coeff @angle:c2-na-p5 harmonic 79.6 125.10 # SOURCE3 1 angle_coeff @angle:c2-na-pc harmonic 80.1 121.56 # SOURCE3 3 1.6252 angle_coeff @angle:c2-na-pd harmonic 80.1 121.56 # SOURCE3 3 angle_coeff @angle:c2-na-s4 harmonic 59.9 124.90 # SOURCE3 1 angle_coeff @angle:c2-na-s6 harmonic 62.0 124.40 # SOURCE3 1 angle_coeff @angle:c2-na-s harmonic 60.5 125.80 # SOURCE3 1 angle_coeff @angle:c2-na-sh harmonic 61.8 125.10 # SOURCE3 1 angle_coeff @angle:c2-na-ss harmonic 64.0 115.53 # SOURCE3 5 1.4036 angle_coeff @angle:c3-na-c3 harmonic 62.2 125.59 # SOURCE3 1 angle_coeff @angle:c3-na-ca harmonic 64.2 124.36 # SOURCE3 5 4.2557 angle_coeff @angle:c3-na-cc harmonic 63.7 126.46 # SOURCE3_SOURCE5 2025 1.8293 angle_coeff @angle:c3-na-cd harmonic 63.7 126.46 # SOURCE3_SOURCE5 2025 1.8293 angle_coeff @angle:c3-na-cp harmonic 65.4 119.62 # SOURCE4_SOURCE5 17 0.4924 angle_coeff @angle:c3-na-n2 harmonic 82.5 119.24 # SOURCE4_SOURCE5 15 0.8410 angle_coeff @angle:c3-na-n harmonic 83.7 112.88 # SOURCE4_SOURCE5 34 0.6363 angle_coeff @angle:c3-na-nc harmonic 82.4 120.18 # SOURCE3_SOURCE5 266 0.9487 angle_coeff @angle:c3-na-nd harmonic 82.5 120.18 # SOURCE3_SOURCE5 266 0.9487 angle_coeff @angle:c3-na-os harmonic 86.0 104.39 # SOURCE3 3 1.2017 angle_coeff @angle:c3-na-p2 harmonic 78.2 123.12 # SOURCE3 1 angle_coeff @angle:c3-na-pc harmonic 79.0 122.11 # SOURCE3 3 2.8504 angle_coeff @angle:c3-na-pd harmonic 79.0 122.11 # SOURCE3 3 angle_coeff @angle:c3-na-sh harmonic 65.1 110.28 # SOURCE3 1 angle_coeff @angle:c3-na-ss harmonic 64.6 110.87 # SOURCE3 3 0.8260 angle_coeff @angle:ca-na-ca harmonic 67.3 120.05 # SOURCE4_SOURCE5 899 1.7177 angle_coeff @angle:ca-na-cc harmonic 69.4 113.15 # SOURCE3 18 9.8644 angle_coeff @angle:ca-na-cd harmonic 69.4 113.15 # SOURCE3 18 9.8644 angle_coeff @angle:ca-na-cl harmonic 65.8 124.79 # SOURCE3 1 angle_coeff @angle:ca-na-cp harmonic 67.0 120.86 # SOURCE4_SOURCE5 58 1.3836 angle_coeff @angle:ca-na-cx harmonic 64.1 124.74 # 5/2017 39 1.7411 angle_coeff @angle:ca-na-f harmonic 85.9 116.40 # SOURCE3 1 angle_coeff @angle:ca-na-hn harmonic 47.0 125.54 # SOURCE4_SOURCE5 1396 1.1217 angle_coeff @angle:ca-na-i harmonic 58.5 121.62 # SOURCE3 1 angle_coeff @angle:ca-na-n2 harmonic 85.1 119.07 # SOURCE4_SOURCE5 19 2.0667 angle_coeff @angle:ca-na-n4 harmonic 82.6 120.19 # SOURCE3 1 angle_coeff @angle:ca-na-n harmonic 82.8 122.00 # SOURCE3 1 angle_coeff @angle:ca-na-na harmonic 82.4 123.76 # SOURCE3 1 angle_coeff @angle:ca-na-nb harmonic 84.4 122.64 # SOURCE4_SOURCE5 30 1.1363 angle_coeff @angle:ca-na-nc harmonic 85.9 117.85 # SOURCE3 6 3.6536 angle_coeff @angle:ca-na-nd harmonic 85.9 117.85 # SOURCE3 6 angle_coeff @angle:ca-na-nh harmonic 82.3 124.41 # SOURCE4_SOURCE5 15 1.3695 angle_coeff @angle:ca-na-o harmonic 88.3 120.17 # SOURCE4_SOURCE5 161 1.3927 angle_coeff @angle:ca-na-oh harmonic 84.0 120.05 # SOURCE3_SOURCE5 6 2.2969 angle_coeff @angle:ca-na-os harmonic 86.3 109.46 # SOURCE3 1 angle_coeff @angle:ca-na-p2 harmonic 78.4 125.85 # SOURCE3 1 angle_coeff @angle:ca-na-p3 harmonic 78.4 124.38 # SOURCE3 1 angle_coeff @angle:ca-na-p4 harmonic 85.2 124.97 # SOURCE3 1 angle_coeff @angle:ca-na-p5 harmonic 80.4 123.30 # SOURCE3 1 angle_coeff @angle:ca-na-pc harmonic 80.2 122.13 # SOURCE3 3 2.2393 angle_coeff @angle:ca-na-pd harmonic 80.2 122.13 # SOURCE3 3 angle_coeff @angle:ca-na-py harmonic 75.3 140.88 # SOURCE3 2 angle_coeff @angle:ca-na-s4 harmonic 62.0 117.23 # SOURCE3 1 angle_coeff @angle:ca-na-s6 harmonic 63.1 120.69 # SOURCE3 1 angle_coeff @angle:ca-na-s harmonic 60.7 125.64 # SOURCE3 1 angle_coeff @angle:ca-na-sh harmonic 61.9 125.44 # SOURCE3 1 angle_coeff @angle:ca-na-ss harmonic 60.5 129.92 # SOURCE4_SOURCE5 17 0.1432 angle_coeff @angle:cc-na-cc harmonic 70.5 109.90 # SOURCE3 109 1.5547 angle_coeff @angle:cc-na-cd harmonic 65.3 128.01 # SOURCE3 1 angle_coeff @angle:cc-na-ce harmonic 64.7 126.61 # SOURCE4_SOURCE5 16 0.5158 angle_coeff @angle:cc-na-cl harmonic 65.9 124.61 # SOURCE3 3 0.5208 angle_coeff @angle:cc-na-f harmonic 85.4 118.03 # SOURCE3 4 0.3081 angle_coeff @angle:cc-na-hn harmonic 47.1 125.50 # CORR_SOURCE5 1758 1.2247 angle_coeff @angle:cc-na-i harmonic 57.6 125.70 # SOURCE3 6 0.7821 angle_coeff @angle:cc-na-n2 harmonic 84.5 121.09 # SOURCE3_SOURCE5 21 1.2340 angle_coeff @angle:cc-na-n4 harmonic 82.5 120.91 # SOURCE3_SOURCE5 16 2.5151 angle_coeff @angle:cc-na-n harmonic 87.3 110.05 # SOURCE3_SOURCE5 63 1.0193 angle_coeff @angle:cc-na-na harmonic 84.8 117.36 # SOURCE3_SOURCE5 38 0.6452 angle_coeff @angle:cc-na-nc harmonic 88.1 112.36 # SOURCE3_SOURCE5 209 2.0210 angle_coeff @angle:cc-na-nd harmonic 83.1 126.23 # CORR_SOURCE5 157 1.3576 angle_coeff @angle:cc-na-nh harmonic 82.6 123.59 # SOURCE3_SOURCE5 33 0.7437 angle_coeff @angle:cc-na-no harmonic 81.6 123.44 # SOURCE3_SOURCE5 15 0.5273 angle_coeff @angle:cc-na-o harmonic 86.6 125.21 # SOURCE3 10 0.0124 angle_coeff @angle:cc-na-oh harmonic 83.3 122.38 # SOURCE3 10 0.1570 angle_coeff @angle:cc-na-os harmonic 83.6 116.86 # CORR 48 angle_coeff @angle:cc-na-p2 harmonic 78.4 125.86 # SOURCE3 14 2.2993 angle_coeff @angle:cc-na-p3 harmonic 78.1 125.25 # SOURCE3 8 0.1998 angle_coeff @angle:cc-na-p4 harmonic 84.4 127.73 # SOURCE3 7 3.6077 angle_coeff @angle:cc-na-p5 harmonic 80.0 124.70 # SOURCE3 13 1.4225 angle_coeff @angle:cc-na-s4 harmonic 61.1 121.03 # SOURCE3 10 0.5589 angle_coeff @angle:cc-na-s6 harmonic 62.4 123.55 # SOURCE3_SOURCE5 18 0.8360 angle_coeff @angle:cc-na-s harmonic 60.7 125.66 # SOURCE3 8 0.1880 angle_coeff @angle:cc-na-sh harmonic 62.3 123.96 # SOURCE3 10 0.3424 angle_coeff @angle:cc-na-ss harmonic 62.7 121.13 # CORR_SOURCE5 13 0.6360 angle_coeff @angle:cd-na-cd harmonic 70.5 109.90 # SOURCE3 109 1.5547 angle_coeff @angle:cd-na-cl harmonic 65.9 124.61 # SOURCE3 3 angle_coeff @angle:cd-na-f harmonic 85.4 118.03 # SOURCE3 4 0.3081 angle_coeff @angle:cd-na-hn harmonic 47.1 125.50 # CORR_SOURCE5 1758 1.2247 angle_coeff @angle:cd-na-i harmonic 57.6 125.70 # SOURCE3 6 0.7821 angle_coeff @angle:cd-na-n2 harmonic 84.5 121.09 # SOURCE3_SOURCE5 21 1.2340 angle_coeff @angle:cd-na-n4 harmonic 82.5 120.91 # SOURCE3_SOURCE5 16 2.5151 angle_coeff @angle:cd-na-n harmonic 87.3 110.05 # SOURCE3_SOURCE5 63 1.0193 angle_coeff @angle:cd-na-na harmonic 84.8 117.36 # SOURCE3_SOURCE5 38 0.6452 angle_coeff @angle:cd-na-nc harmonic 83.1 126.23 # CORR_SOURCE5 157 1.3576 angle_coeff @angle:cd-na-nd harmonic 88.1 112.36 # SOURCE3_SOURCE5 209 2.0210 angle_coeff @angle:cd-na-nh harmonic 82.6 123.64 # SOURCE3_SOURCE5 34 0.8283 angle_coeff @angle:cd-na-no harmonic 81.6 123.44 # SOURCE3_SOURCE5 15 0.5273 angle_coeff @angle:cd-na-o harmonic 86.6 125.21 # SOURCE3 10 0.0124 angle_coeff @angle:cd-na-oh harmonic 83.3 122.38 # SOURCE3 10 0.1570 angle_coeff @angle:cd-na-os harmonic 83.6 116.86 # CORR 48 angle_coeff @angle:cd-na-p2 harmonic 78.4 125.86 # SOURCE3 14 2.2993 angle_coeff @angle:cd-na-p3 harmonic 78.1 125.25 # SOURCE3 8 0.1998 angle_coeff @angle:cd-na-p4 harmonic 84.4 127.73 # SOURCE3 7 angle_coeff @angle:cd-na-p5 harmonic 80.0 124.70 # SOURCE3 13 1.4225 angle_coeff @angle:cd-na-s4 harmonic 61.1 121.03 # SOURCE3 10 0.5589 angle_coeff @angle:cd-na-s6 harmonic 62.4 123.55 # SOURCE3_SOURCE5 18 0.8360 angle_coeff @angle:cd-na-s harmonic 60.7 125.66 # SOURCE3 8 0.1880 angle_coeff @angle:cd-na-sh harmonic 62.3 123.96 # SOURCE3 10 0.3424 angle_coeff @angle:cd-na-ss harmonic 62.7 121.13 # CORR_SOURCE5 13 0.6360 angle_coeff @angle:cl-na-cl harmonic 73.1 122.80 # SOURCE3 1 angle_coeff @angle:cl-na-nc harmonic 84.6 119.36 # SOURCE3 4 1.7128 angle_coeff @angle:cl-na-nd harmonic 84.6 119.36 # SOURCE3 4 angle_coeff @angle:cl-na-os harmonic 88.5 106.58 # SOURCE3 1 angle_coeff @angle:cl-na-p2 harmonic 86.5 121.29 # SOURCE3 1 angle_coeff @angle:cl-na-pc harmonic 87.1 120.51 # SOURCE3 3 2.1985 angle_coeff @angle:cl-na-pd harmonic 87.1 120.51 # SOURCE3 3 angle_coeff @angle:cl-na-ss harmonic 70.4 111.91 # SOURCE3 1 angle_coeff @angle:f-na-f harmonic 106.4 120.20 # SOURCE3 1 angle_coeff @angle:f-na-nc harmonic 107.9 118.05 # SOURCE3 4 1.7931 angle_coeff @angle:f-na-nd harmonic 107.9 118.05 # SOURCE3 4 angle_coeff @angle:f-na-os harmonic 111.5 103.86 # SOURCE3 1 angle_coeff @angle:f-na-p2 harmonic 101.5 119.95 # SOURCE3 1 angle_coeff @angle:f-na-pc harmonic 102.6 119.10 # SOURCE3 3 2.3967 angle_coeff @angle:f-na-pd harmonic 102.6 119.10 # SOURCE3 3 angle_coeff @angle:f-na-ss harmonic 84.0 108.01 # SOURCE3 1 angle_coeff @angle:hn-na-hn harmonic 39.3 116.80 # SOURCE3 1 angle_coeff @angle:hn-na-n harmonic 61.5 111.44 # SOURCE4_SOURCE5 14 1.2883 angle_coeff @angle:hn-na-nc harmonic 61.4 119.55 # SOURCE3_SOURCE5 196 1.0024 angle_coeff @angle:hn-na-nd harmonic 61.4 119.55 # SOURCE3_SOURCE5 196 1.0024 angle_coeff @angle:hn-na-os harmonic 62.8 102.12 # SOURCE3_SOURCE5 20 2.5614 angle_coeff @angle:hn-na-p2 harmonic 52.1 122.52 # SOURCE3 1 angle_coeff @angle:hn-na-pc harmonic 52.9 121.48 # SOURCE3 3 2.9355 angle_coeff @angle:hn-na-pd harmonic 52.9 121.48 # SOURCE3 3 angle_coeff @angle:hn-na-ss harmonic 42.5 113.95 # SOURCE3 1 angle_coeff @angle:i-na-i harmonic 63.6 124.20 # SOURCE3 1 angle_coeff @angle:i-na-nc harmonic 73.7 120.03 # SOURCE3 4 2.0032 angle_coeff @angle:i-na-nd harmonic 73.7 120.03 # SOURCE3 4 angle_coeff @angle:i-na-os harmonic 77.1 109.91 # SOURCE3 1 angle_coeff @angle:i-na-p2 harmonic 78.7 122.28 # SOURCE3 1 angle_coeff @angle:i-na-pc harmonic 79.2 121.40 # SOURCE3 3 2.4763 angle_coeff @angle:i-na-pd harmonic 79.2 121.40 # SOURCE3 3 angle_coeff @angle:i-na-ss harmonic 62.5 118.40 # SOURCE3 1 angle_coeff @angle:n2-na-n2 harmonic 108.3 116.71 # SOURCE3 1 angle_coeff @angle:n2-na-nc harmonic 107.2 119.96 # SOURCE3 4 4.5041 angle_coeff @angle:n2-na-nd harmonic 107.3 119.96 # SOURCE3 4 angle_coeff @angle:n2-na-os harmonic 107.6 111.53 # SOURCE3 1 angle_coeff @angle:n2-na-p2 harmonic 98.8 124.88 # SOURCE3 1 angle_coeff @angle:n2-na-pc harmonic 100.2 123.18 # SOURCE3 3 4.7947 angle_coeff @angle:n2-na-pd harmonic 100.2 123.18 # SOURCE3 3 angle_coeff @angle:n2-na-ss harmonic 77.6 124.64 # SOURCE3 1 angle_coeff @angle:n3-na-n3 harmonic 101.2 124.00 # SOURCE3 1 angle_coeff @angle:n4-na-n4 harmonic 105.5 111.70 # SOURCE3 1 angle_coeff @angle:n4-na-nc harmonic 106.1 116.44 # SOURCE3 4 3.6604 angle_coeff @angle:n4-na-nd harmonic 106.1 116.44 # SOURCE3 4 angle_coeff @angle:n4-na-os harmonic 109.5 102.97 # SOURCE3 1 angle_coeff @angle:n4-na-p2 harmonic 98.2 123.56 # SOURCE3 1 angle_coeff @angle:n4-na-pc harmonic 99.6 121.98 # SOURCE3 3 4.4884 angle_coeff @angle:n4-na-pd harmonic 99.6 121.98 # SOURCE3 3 angle_coeff @angle:na-na-na harmonic 102.7 123.60 # SOURCE3 1 angle_coeff @angle:na-na-nc harmonic 106.0 119.64 # SOURCE3 4 1.6920 angle_coeff @angle:na-na-nd harmonic 106.1 119.64 # SOURCE3 4 angle_coeff @angle:na-na-os harmonic 107.4 109.47 # SOURCE3 1 angle_coeff @angle:na-na-p2 harmonic 99.5 121.72 # SOURCE3 1 angle_coeff @angle:na-na-pc harmonic 100.6 120.91 # SOURCE3 3 2.3033 angle_coeff @angle:na-na-pd harmonic 100.6 120.91 # SOURCE3 3 angle_coeff @angle:na-na-ss harmonic 79.8 116.50 # SOURCE3 1 angle_coeff @angle:nc-na-nc harmonic 109.4 116.30 # SOURCE3_SOURCE5 57 1.3191 angle_coeff @angle:nc-na-nd harmonic 106.5 122.76 # SOURCE4_SOURCE5 12 0.1496 angle_coeff @angle:nc-na-nh harmonic 105.7 120.55 # SOURCE3 8 1.1436 angle_coeff @angle:nc-na-no harmonic 104.8 119.21 # SOURCE3_SOURCE5 9 1.2751 angle_coeff @angle:nc-na-o harmonic 110.8 122.79 # SOURCE3 6 1.3154 angle_coeff @angle:nc-na-oh harmonic 106.6 119.22 # SOURCE3 4 1.7201 angle_coeff @angle:nc-na-os harmonic 104.2 119.65 # SOURCE3 4 1.5019 angle_coeff @angle:nc-na-p2 harmonic 100.9 119.99 # SOURCE3 4 3.6009 angle_coeff @angle:nc-na-p3 harmonic 100.3 120.07 # SOURCE3 4 3.7188 angle_coeff @angle:nc-na-p4 harmonic 109.8 119.77 # SOURCE3 3 0.3747 angle_coeff @angle:nc-na-p5 harmonic 103.0 118.95 # SOURCE3 4 3.1194 angle_coeff @angle:nc-na-pc harmonic 102.3 118.66 # SOURCE3 27 1.5082 angle_coeff @angle:nc-na-s4 harmonic 77.3 119.20 # SOURCE3 4 2.3841 angle_coeff @angle:nc-na-s6 harmonic 79.8 119.24 # SOURCE3 4 2.2262 angle_coeff @angle:nc-na-s harmonic 77.3 122.26 # SOURCE3 4 0.9173 angle_coeff @angle:nc-na-sh harmonic 79.5 120.50 # SOURCE3 4 1.5016 angle_coeff @angle:nc-na-ss harmonic 79.1 120.50 # SOURCE3 4 1.5615 angle_coeff @angle:nd-na-nd harmonic 109.5 116.30 # SOURCE3_SOURCE5 57 1.3191 angle_coeff @angle:nd-na-nh harmonic 105.7 120.55 # SOURCE3 8 angle_coeff @angle:nd-na-no harmonic 104.9 119.21 # SOURCE3_SOURCE5 5 1.0113 angle_coeff @angle:nd-na-o harmonic 110.9 122.79 # SOURCE3 6 angle_coeff @angle:nd-na-oh harmonic 106.6 119.22 # SOURCE3 4 angle_coeff @angle:nd-na-os harmonic 104.3 119.65 # SOURCE3 4 angle_coeff @angle:nd-na-p2 harmonic 100.9 119.99 # SOURCE3 4 angle_coeff @angle:nd-na-p3 harmonic 100.3 120.07 # SOURCE3 4 angle_coeff @angle:nd-na-p4 harmonic 109.8 119.77 # SOURCE3 3 angle_coeff @angle:nd-na-p5 harmonic 103.0 118.95 # SOURCE3 4 angle_coeff @angle:nd-na-pd harmonic 102.3 118.66 # SOURCE3 27 angle_coeff @angle:nd-na-s4 harmonic 77.3 119.20 # SOURCE3 4 angle_coeff @angle:nd-na-s6 harmonic 79.9 119.24 # SOURCE3 4 angle_coeff @angle:nd-na-s harmonic 77.3 122.26 # SOURCE3 4 angle_coeff @angle:nd-na-sh harmonic 79.5 120.50 # SOURCE3 4 angle_coeff @angle:nd-na-ss harmonic 79.1 120.50 # SOURCE3 4 angle_coeff @angle:nh-na-nh harmonic 102.8 123.60 # SOURCE3 1 angle_coeff @angle:nh-na-os harmonic 106.5 111.37 # SOURCE3 1 angle_coeff @angle:nh-na-p2 harmonic 99.9 120.86 # SOURCE3 1 angle_coeff @angle:nh-na-pc harmonic 100.8 120.38 # SOURCE3 6 1.3513 angle_coeff @angle:nh-na-pd harmonic 100.8 120.38 # SOURCE3 6 angle_coeff @angle:nh-na-ss harmonic 81.3 112.35 # SOURCE3 2 5.2951 angle_coeff @angle:n-na-n harmonic 102.2 123.80 # SOURCE3 1 angle_coeff @angle:n-na-nc harmonic 105.7 119.85 # SOURCE3 4 1.6156 angle_coeff @angle:n-na-nd harmonic 105.7 119.85 # SOURCE3 4 angle_coeff @angle:no-na-no harmonic 100.6 122.80 # SOURCE3 1 angle_coeff @angle:no-na-os harmonic 107.7 106.55 # SOURCE3 1 angle_coeff @angle:no-na-pc harmonic 100.3 120.11 # SOURCE3 3 2.0821 angle_coeff @angle:no-na-pd harmonic 100.3 120.11 # SOURCE3 3 angle_coeff @angle:n-na-os harmonic 109.6 104.71 # SOURCE3 1 angle_coeff @angle:no-na-ss harmonic 79.9 114.95 # SOURCE3 1 angle_coeff @angle:n-na-p2 harmonic 99.6 121.35 # SOURCE3 1 angle_coeff @angle:n-na-pc harmonic 100.6 120.64 # SOURCE3 3 2.0168 angle_coeff @angle:n-na-pd harmonic 100.6 120.64 # SOURCE3 3 angle_coeff @angle:n-na-ss harmonic 79.9 116.10 # SOURCE3 1 angle_coeff @angle:oh-na-oh harmonic 103.9 122.20 # SOURCE3 1 angle_coeff @angle:oh-na-p2 harmonic 100.0 120.76 # SOURCE3 1 angle_coeff @angle:oh-na-pc harmonic 101.1 119.99 # SOURCE3 3 2.1734 angle_coeff @angle:oh-na-pd harmonic 101.1 119.99 # SOURCE3 3 angle_coeff @angle:oh-na-ss harmonic 81.2 113.04 # SOURCE3 1 angle_coeff @angle:o-na-o harmonic 114.9 126.20 # SOURCE3 1 angle_coeff @angle:o-na-os harmonic 108.1 118.78 # SOURCE3_SOURCE5 6 0.4047 angle_coeff @angle:o-na-p2 harmonic 101.0 122.80 # SOURCE3 1 angle_coeff @angle:o-na-pc harmonic 102.1 122.34 # SOURCE3 3 1.2908 angle_coeff @angle:o-na-pd harmonic 102.1 122.34 # SOURCE3 3 angle_coeff @angle:os-na-os harmonic 108.4 104.45 # SOURCE3 2 0.0983 angle_coeff @angle:os-na-p2 harmonic 100.4 117.86 # SOURCE3 1 angle_coeff @angle:os-na-p3 harmonic 105.9 104.70 # SOURCE3 1 angle_coeff @angle:os-na-p5 harmonic 104.7 111.41 # SOURCE3 1 angle_coeff @angle:os-na-pc harmonic 100.2 119.91 # SOURCE3 3 1.9002 angle_coeff @angle:os-na-pd harmonic 100.2 119.91 # SOURCE3 3 angle_coeff @angle:os-na-s4 harmonic 81.0 105.88 # SOURCE3 2 angle_coeff @angle:os-na-s6 harmonic 81.1 112.00 # SOURCE3 2 angle_coeff @angle:os-na-ss harmonic 81.7 109.64 # SOURCE3 3 4.1395 angle_coeff @angle:p2-na-p2 harmonic 102.1 120.91 # SOURCE3 1 angle_coeff @angle:p2-na-p3 harmonic 100.1 124.80 # SOURCE3 1 angle_coeff @angle:p2-na-p5 harmonic 101.8 123.99 # SOURCE3 1 angle_coeff @angle:p2-na-pc harmonic 102.7 120.72 # SOURCE3 3 0.2407 angle_coeff @angle:p2-na-pd harmonic 102.7 120.72 # SOURCE3 3 angle_coeff @angle:p2-na-s4 harmonic 78.0 122.47 # SOURCE3 1 angle_coeff @angle:p2-na-s6 harmonic 79.6 122.50 # SOURCE3 1 angle_coeff @angle:p2-na-s harmonic 78.9 121.85 # SOURCE3 1 angle_coeff @angle:p2-na-sh harmonic 79.9 121.75 # SOURCE3 1 angle_coeff @angle:p2-na-ss harmonic 79.6 121.88 # SOURCE3 1 angle_coeff @angle:p3-na-p3 harmonic 99.0 126.60 # SOURCE3 1 angle_coeff @angle:p3-na-pc harmonic 101.2 123.32 # SOURCE3 3 4.1781 angle_coeff @angle:p3-na-pd harmonic 101.2 123.32 # SOURCE3 3 angle_coeff @angle:p5-na-p5 harmonic 102.6 124.60 # SOURCE3 1 angle_coeff @angle:p5-na-pc harmonic 102.8 122.69 # SOURCE3 3 3.6738 angle_coeff @angle:p5-na-pd harmonic 102.8 122.69 # SOURCE3 3 angle_coeff @angle:p5-na-ss harmonic 81.5 118.52 # SOURCE3 1 angle_coeff @angle:pc-na-pc harmonic 103.1 120.78 # SOURCE3 27 1.6457 angle_coeff @angle:pc-na-s4 harmonic 78.7 121.51 # SOURCE3 3 2.7242 angle_coeff @angle:pc-na-s6 harmonic 80.3 121.55 # SOURCE3 3 2.7065 angle_coeff @angle:pc-na-s harmonic 79.4 121.47 # SOURCE3 3 1.0668 angle_coeff @angle:pc-na-sh harmonic 80.5 121.08 # SOURCE3 3 1.8942 angle_coeff @angle:pc-na-ss harmonic 80.2 121.20 # SOURCE3 3 1.9295 angle_coeff @angle:pd-na-pd harmonic 103.1 120.78 # SOURCE3 27 angle_coeff @angle:pd-na-s4 harmonic 78.7 121.51 # SOURCE3 3 angle_coeff @angle:pd-na-s6 harmonic 80.3 121.55 # SOURCE3 3 angle_coeff @angle:pd-na-s harmonic 79.4 121.47 # SOURCE3 3 angle_coeff @angle:pd-na-sh harmonic 80.5 121.08 # SOURCE3 3 angle_coeff @angle:pd-na-ss harmonic 80.2 121.20 # SOURCE3 3 angle_coeff @angle:py-na-py harmonic 129.6 78.25 # SOURCE3 1 angle_coeff @angle:s4-na-s4 harmonic 59.7 124.20 # SOURCE3 1 angle_coeff @angle:s4-na-s6 harmonic 63.8 112.86 # SOURCE3 1 angle_coeff @angle:s4-na-ss harmonic 63.9 111.92 # SOURCE3 1 angle_coeff @angle:s6-na-s6 harmonic 62.3 123.20 # SOURCE3 1 angle_coeff @angle:s6-na-ss harmonic 63.2 119.10 # SOURCE3 1 angle_coeff @angle:sh-na-sh harmonic 62.1 124.60 # SOURCE3 1 angle_coeff @angle:sh-na-ss harmonic 63.3 118.79 # SOURCE3 1 angle_coeff @angle:s-na-s harmonic 60.2 126.00 # SOURCE3 1 angle_coeff @angle:s-na-ss harmonic 64.3 112.49 # SOURCE3 1 angle_coeff @angle:ss-na-ss harmonic 64.7 113.24 # SOURCE3 2 6.6084 angle_coeff @angle:sy-na-sy harmonic 62.2 123.20 # SOURCE3 1 angle_coeff @angle:ca-nb-ca harmonic 70.4 117.22 # SOURCE3_SOURCE5 3343 1.0306 angle_coeff @angle:ca-nb-cp harmonic 70.1 118.05 # SOURCE4_SOURCE5 160 0.7542 angle_coeff @angle:ca-nb-cq harmonic 70.1 118.05 # SOURCE4_SOURCE5 102 0.7384 angle_coeff @angle:ca-nb-nb harmonic 87.2 120.05 # SOURCE3_SOURCE5 159 0.6095 angle_coeff @angle:cp-nb-nb harmonic 86.9 120.96 # SOURCE4_SOURCE5 32 0.5601 angle_coeff @angle:nb-nb-nb harmonic 109.0 121.04 # SOURCE3 1 angle_coeff @angle:br-n-br harmonic 67.2 116.20 # SOURCE3 1 angle_coeff @angle:br-n-c harmonic 62.7 121.25 # SOURCE3_SOURCE5 10 1.6266 angle_coeff @angle:br-n-ca harmonic 63.3 118.19 # SOURCE3 1 angle_coeff @angle:br-n-cc harmonic 63.5 118.19 # SOURCE3 1 angle_coeff @angle:br-n-cd harmonic 63.5 118.19 # SOURCE3 1 angle_coeff @angle:c1-n-c1 harmonic 75.7 102.69 # SOURCE3 1 angle_coeff @angle:c1-n-ca harmonic 68.1 118.88 # SOURCE3 1 angle_coeff @angle:c1-n-cc harmonic 69.0 118.88 # SOURCE3 1 angle_coeff @angle:c1-n-cd harmonic 69.0 118.88 # SOURCE3 1 angle_coeff @angle:c2-n-c2 harmonic 67.5 116.75 # SOURCE3 1 angle_coeff @angle:c2-n-c3 harmonic 65.0 120.10 # SOURCE4_SOURCE5 62 2.3796 angle_coeff @angle:c2-n-ca harmonic 67.2 116.54 # SOURCE3 1 angle_coeff @angle:c2-n-cc harmonic 68.0 116.54 # SOURCE3 1 angle_coeff @angle:c2-n-cd harmonic 68.0 116.54 # SOURCE3 1 angle_coeff @angle:c2-n-hn harmonic 48.0 117.90 # SOURCE4_SOURCE5 115 1.4688 angle_coeff @angle:c3-n-c3 harmonic 64.9 115.64 # SOURCE4_SOURCE5 1017 2.0256 angle_coeff @angle:c3-n-ca harmonic 64.8 119.83 # SOURCE4_SOURCE5 448 1.9961 angle_coeff @angle:c3-n-cc harmonic 65.2 120.85 # CORR_SOURCE5 523 1.4176 angle_coeff @angle:c3-n-cd harmonic 65.2 120.85 # CORR_SOURCE5 523 1.4176 angle_coeff @angle:c3-n-cy harmonic 66.1 113.44 # 5/2017 9 3.2919 angle_coeff @angle:c3-n-hn harmonic 46.1 117.68 # SOURCE3_SOURCE5 1934 1.5065 angle_coeff @angle:c3-n-n2 harmonic 81.8 121.71 # SOURCE4_SOURCE5 131 1.2251 angle_coeff @angle:c3-n-n harmonic 82.9 115.39 # SOURCE4_SOURCE5 28 1.0963 angle_coeff @angle:c3-n-nc harmonic 84.1 115.28 # CORR_SOURCE5 61 0.8561 angle_coeff @angle:c3-n-nd harmonic 84.1 115.28 # CORR_SOURCE5 61 0.8561 angle_coeff @angle:c3-n-oh harmonic 83.7 112.97 # SOURCE4_SOURCE5 82 0.8203 angle_coeff @angle:c3-n-os harmonic 83.8 112.54 # SOURCE4_SOURCE5 42 1.7642 angle_coeff @angle:c3-n-sy harmonic 62.3 120.88 # SOURCE4_SOURCE5 13 1.1569 angle_coeff @angle:ca-n-ca harmonic 66.7 117.37 # SOURCE4_SOURCE5 99 1.5139 angle_coeff @angle:ca-n-cc harmonic 68.4 114.01 # CORR_SOURCE5 53 1.0051 angle_coeff @angle:ca-n-cd harmonic 68.4 114.01 # CORR_SOURCE5 53 1.0051 angle_coeff @angle:ca-n-cl harmonic 71.2 117.72 # SOURCE3 1 angle_coeff @angle:ca-n-f harmonic 86.0 114.92 # SOURCE3 1 angle_coeff @angle:ca-n-hn harmonic 48.0 116.00 # SOURCE4_SOURCE5 1451 1.8612 angle_coeff @angle:ca-n-i harmonic 60.0 119.30 # SOURCE3 1 angle_coeff @angle:ca-n-n2 harmonic 83.4 122.02 # SOURCE4_SOURCE5 12 0.9977 angle_coeff @angle:ca-n-n4 harmonic 81.0 122.98 # SOURCE3 1 angle_coeff @angle:ca-n-n harmonic 83.3 118.55 # SOURCE4_SOURCE5 46 0.3283 angle_coeff @angle:ca-n-na harmonic 83.0 119.30 # SOURCE4_SOURCE5 47 0.3131 angle_coeff @angle:ca-n-nc harmonic 85.3 116.50 # CORR_SOURCE5 14 1.6910 angle_coeff @angle:ca-n-nd harmonic 85.3 116.50 # CORR_SOURCE5 14 1.6910 angle_coeff @angle:ca-n-nh harmonic 84.1 116.45 # SOURCE3 1 angle_coeff @angle:ca-n-p2 harmonic 83.2 112.32 # SOURCE3 1 angle_coeff @angle:ca-n-p3 harmonic 77.5 125.11 # SOURCE3 1 angle_coeff @angle:ca-n-s4 harmonic 62.2 118.40 # SOURCE3 1 angle_coeff @angle:ca-n-s6 harmonic 63.8 117.32 # SOURCE3 1 angle_coeff @angle:ca-n-ss harmonic 63.8 116.60 # SOURCE3 1 angle_coeff @angle:c-n-c1 harmonic 69.6 117.04 # SOURCE3 1 angle_coeff @angle:c-n-c2 harmonic 66.4 122.15 # SOURCE3 9 5.1016 angle_coeff @angle:c-n-c3 harmonic 65.3 120.69 # SOURCE3_SOURCE5 4556 2.1510 angle_coeff @angle:c3-nc-cd harmonic 69.9 109.51 # SOURCE3 9 5.4142 angle_coeff @angle:c-n-c harmonic 65.6 127.08 # SOURCE4_SOURCE5 1415 2.1363 angle_coeff @angle:c-n-ca harmonic 65.7 123.71 # SOURCE3 10 3.8159 angle_coeff @angle:ca-nc-ca harmonic 72.0 109.95 # SOURCE3 1 angle_coeff @angle:ca-nc-cd harmonic 74.6 104.88 # CORR_SOURCE5 766 1.8814 angle_coeff @angle:ca-nc-n harmonic 92.1 104.69 # CORR 2 angle_coeff @angle:ca-nc-na harmonic 93.1 102.76 # CORR_SOURCE5 25 0.7558 angle_coeff @angle:ca-nc-os harmonic 90.7 104.48 # CORR_SOURCE5 16 0.1832 angle_coeff @angle:ca-nc-ss harmonic 70.4 107.07 # SOURCE3_SOURCE5 17 0.3771 angle_coeff @angle:c-n-cc harmonic 66.6 123.27 # SOURCE3_SOURCE5 805 2.2636 angle_coeff @angle:c-nc-ca harmonic 67.8 120.66 # CORR 2 angle_coeff @angle:cc-n-cc harmonic 70.8 108.92 # SOURCE3 11 0.3167 angle_coeff @angle:cc-nc-cc harmonic 73.1 103.76 # CORR_SOURCE5 6 0.0439 angle_coeff @angle:cc-nc-cd harmonic 73.9 105.49 # CORR_SOURCE5 1810 1.9032 angle_coeff @angle:c-nc-cd harmonic 68.6 120.49 # CORR_SOURCE5 205 1.1318 angle_coeff @angle:cc-n-cl harmonic 71.6 117.72 # SOURCE3 1 angle_coeff @angle:cc-nc-na harmonic 92.4 102.97 # SOURCE3 1 angle_coeff @angle:cc-nc-nd harmonic 91.7 108.62 # SOURCE3_SOURCE5 82 1.5614 angle_coeff @angle:c-n-cd harmonic 66.6 123.27 # SOURCE3_SOURCE5 805 2.2636 angle_coeff @angle:cd-nc-cd harmonic 71.5 117.30 # CORR_SOURCE5 18 0.3907 angle_coeff @angle:cd-nc-n harmonic 88.1 117.19 # CORR 64 angle_coeff @angle:cd-nc-na harmonic 93.8 103.82 # SOURCE3_SOURCE5 919 1.7445 angle_coeff @angle:cd-nc-nc harmonic 91.7 107.82 # CORR_SOURCE5 457 1.5268 angle_coeff @angle:cd-nc-os harmonic 91.7 104.67 # CORR_SOURCE5 184 0.8204 angle_coeff @angle:cd-nc-ss harmonic 70.5 108.07 # CORR_SOURCE5 95 1.3804 angle_coeff @angle:c-n-ce harmonic 63.5 131.38 # SOURCE4_SOURCE5 371 1.5975 angle_coeff @angle:cc-n-f harmonic 87.0 114.92 # SOURCE3 1 angle_coeff @angle:cc-n-hn harmonic 48.3 119.26 # CORR_SOURCE5 459 1.7223 angle_coeff @angle:cc-n-i harmonic 60.0 119.30 # SOURCE3 1 angle_coeff @angle:c-n-cl harmonic 72.0 116.35 # SOURCE4 11 0.6829 angle_coeff @angle:cc-n-n2 harmonic 88.5 110.87 # SOURCE3 1 angle_coeff @angle:cc-n-n harmonic 83.2 121.37 # SOURCE3 1 angle_coeff @angle:cc-n-na harmonic 84.5 117.57 # SOURCE3 1 angle_coeff @angle:cc-n-nc harmonic 88.1 111.89 # CORR_SOURCE5 20 0.7095 angle_coeff @angle:cc-n-nh harmonic 84.7 117.52 # SOURCE3 1 angle_coeff @angle:cc-n-no harmonic 83.5 115.92 # SOURCE3 1 angle_coeff @angle:cc-n-o harmonic 88.2 120.54 # SOURCE3 1 angle_coeff @angle:cc-n-oh harmonic 83.9 119.30 # SOURCE3_SOURCE5 7 0.3237 angle_coeff @angle:cc-n-os harmonic 85.2 115.56 # SOURCE3 1 angle_coeff @angle:cc-n-p2 harmonic 83.6 112.32 # SOURCE3 1 angle_coeff @angle:cc-n-p3 harmonic 77.9 125.11 # SOURCE3 1 angle_coeff @angle:cc-n-p5 harmonic 81.1 121.00 # SOURCE3 1 angle_coeff @angle:cc-n-s4 harmonic 62.4 118.40 # SOURCE3 1 angle_coeff @angle:cc-n-s6 harmonic 64.2 117.32 # SOURCE3 1 angle_coeff @angle:cc-n-s harmonic 62.5 118.29 # SOURCE3 1 angle_coeff @angle:cc-n-sh harmonic 63.4 119.13 # SOURCE3 1 angle_coeff @angle:cc-n-ss harmonic 64.1 116.60 # SOURCE3 2 angle_coeff @angle:c-n-cx harmonic 65.6 122.15 # 5/2017 13 1.4081 angle_coeff @angle:c-n-cy harmonic 65.7 121.71 # 5/2017 100 0.9993 angle_coeff @angle:cd-n-cd harmonic 70.8 108.92 # SOURCE3 11 angle_coeff @angle:cd-n-cl harmonic 71.6 117.72 # SOURCE3 1 angle_coeff @angle:cd-n-f harmonic 87.0 114.92 # SOURCE3 1 angle_coeff @angle:cd-n-hn harmonic 48.3 119.26 # CORR_SOURCE5 459 1.7223 angle_coeff @angle:cd-n-i harmonic 60.0 119.30 # SOURCE3 1 angle_coeff @angle:cd-n-n2 harmonic 88.5 110.87 # SOURCE3 1 angle_coeff @angle:cd-n-n harmonic 83.2 121.37 # SOURCE3 1 angle_coeff @angle:cd-n-na harmonic 84.5 117.57 # SOURCE3 1 angle_coeff @angle:cd-n-nd harmonic 88.1 111.89 # CORR_SOURCE5 20 0.7095 angle_coeff @angle:cd-n-nh harmonic 84.7 117.52 # SOURCE3 1 angle_coeff @angle:cd-n-no harmonic 83.5 115.92 # SOURCE3 1 angle_coeff @angle:cd-n-o harmonic 88.2 120.54 # SOURCE3 1 angle_coeff @angle:cd-n-oh harmonic 83.9 119.30 # SOURCE3_SOURCE5 7 0.3237 angle_coeff @angle:cd-n-os harmonic 85.2 115.56 # SOURCE3 1 angle_coeff @angle:cd-n-p2 harmonic 83.6 112.32 # SOURCE3 1 angle_coeff @angle:cd-n-p3 harmonic 77.9 125.11 # SOURCE3 1 angle_coeff @angle:cd-n-p5 harmonic 81.1 121.00 # SOURCE3 1 angle_coeff @angle:cd-n-s4 harmonic 62.4 118.40 # SOURCE3 1 angle_coeff @angle:cd-n-s6 harmonic 64.2 117.32 # SOURCE3 1 angle_coeff @angle:cd-n-s harmonic 62.5 118.29 # SOURCE3 1 angle_coeff @angle:cd-n-sh harmonic 63.4 119.13 # SOURCE3 1 angle_coeff @angle:cd-n-ss harmonic 64.1 116.60 # SOURCE3 2 1.8318 angle_coeff @angle:ce-n-cy harmonic 66.7 111.71 # CORR_SOURCE5 226 2.0477 angle_coeff @angle:c-n-f harmonic 89.6 108.63 # SOURCE3 3 4.6785 angle_coeff @angle:cf-n-cy harmonic 66.7 111.71 # CORR_SOURCE5 226 2.0477 angle_coeff @angle:c-n-hn harmonic 48.7 117.55 # SOURCE3_SOURCE5 5866 1.6058 angle_coeff @angle:c-n-i harmonic 59.7 120.38 # SOURCE3 5 2.1600 angle_coeff @angle:cl-n-cl harmonic 82.0 111.69 # SOURCE3 1 angle_coeff @angle:c-n-n2 harmonic 85.2 119.91 # SOURCE3_SOURCE5 237 1.7782 angle_coeff @angle:c-n-n3 harmonic 83.7 120.10 # SOURCE3_SOURCE5 90 1.4705 angle_coeff @angle:c-n-n4 harmonic 85.7 112.32 # SOURCE3 5 1.2622 angle_coeff @angle:c-n-n harmonic 84.3 118.42 # SOURCE3 10 2.8922 angle_coeff @angle:c-n-na harmonic 86.8 111.50 # SOURCE3_SOURCE5 60 1.0005 angle_coeff @angle:na-nc-nd harmonic 116.8 106.24 # SOURCE3_SOURCE5 145 0.6824 angle_coeff @angle:c-n-nc harmonic 83.5 124.86 # CORR_SOURCE5 117 2.2930 angle_coeff @angle:nc-nc-nd harmonic 113.6 111.46 # CORR_SOURCE5 97 0.5962 angle_coeff @angle:c-n-nd harmonic 83.5 124.86 # CORR_SOURCE5 117 2.2930 angle_coeff @angle:nd-nc-os harmonic 114.1 107.22 # SOURCE3 3 0.4707 angle_coeff @angle:c-n-nh harmonic 84.3 118.71 # SOURCE4_SOURCE5 52 1.7764 angle_coeff @angle:c-n-no harmonic 82.8 118.16 # SOURCE3 4 5.4870 angle_coeff @angle:c-n-o harmonic 89.1 118.36 # SOURCE3_SOURCE5 14 3.9188 angle_coeff @angle:c-n-oh harmonic 85.3 115.51 # SOURCE3_SOURCE5 128 0.8808 angle_coeff @angle:c-n-os harmonic 86.1 113.14 # SOURCE3 7 3.0839 angle_coeff @angle:c-n-p2 harmonic 79.4 124.56 # SOURCE3 8 3.6907 angle_coeff @angle:c-n-p3 harmonic 78.7 122.54 # SOURCE3 9 4.4802 angle_coeff @angle:c-n-p4 harmonic 79.7 123.44 # SOURCE3 1 angle_coeff @angle:c-n-p5 harmonic 78.7 128.50 # SOURCE4 6 0.5353 angle_coeff @angle:c-n-pc harmonic 79.9 122.23 # SOURCE3 3 2.8787 angle_coeff @angle:c-n-pd harmonic 79.9 122.23 # SOURCE3 3 angle_coeff @angle:c-n-s4 harmonic 61.9 120.41 # SOURCE3 4 3.1760 angle_coeff @angle:c-n-s6 harmonic 62.2 124.76 # SOURCE4_SOURCE5 44 1.7490 angle_coeff @angle:c-n-s harmonic 60.4 126.55 # SOURCE3 3 4.3365 angle_coeff @angle:c-n-sh harmonic 63.3 119.54 # SOURCE3 4 1.7681 angle_coeff @angle:c-n-ss harmonic 62.8 121.71 # SOURCE3_SOURCE5 23 1.8428 angle_coeff @angle:c-n-sy harmonic 62.3 124.69 # SOURCE4_SOURCE5 124 1.1647 angle_coeff @angle:cx-n-hn harmonic 46.8 118.44 # 5/2017 7 0.9581 angle_coeff @angle:cx-n-os harmonic 81.9 120.30 # 5/2017 1 angle_coeff @angle:cy-n-hn harmonic 46.8 118.85 # 5/2017 72 1.0030 angle_coeff @angle:c3-nd-cc harmonic 69.9 109.51 # SOURCE3 9 angle_coeff @angle:ca-nd-ca harmonic 72.0 109.95 # SOURCE3 1 angle_coeff @angle:ca-nd-cc harmonic 74.6 104.88 # CORR_SOURCE5 766 1.8814 angle_coeff @angle:ca-nd-n harmonic 92.1 104.69 # CORR 2 angle_coeff @angle:ca-nd-na harmonic 93.1 102.76 # CORR_SOURCE5 25 0.7558 angle_coeff @angle:ca-nd-nc harmonic 92.5 108.34 # SOURCE4_SOURCE5 23 0.2293 angle_coeff @angle:ca-nd-os harmonic 90.7 104.48 # CORR_SOURCE5 16 0.1832 angle_coeff @angle:ca-nd-ss harmonic 70.4 107.07 # SOURCE3_SOURCE5 17 0.3771 angle_coeff @angle:c-nd-ca harmonic 67.8 120.66 # CORR 2 angle_coeff @angle:c-nd-cc harmonic 68.6 120.49 # CORR_SOURCE5 205 1.1318 angle_coeff @angle:cc-nd-cc harmonic 71.5 117.30 # CORR_SOURCE5 18 0.3907 angle_coeff @angle:cc-nd-cd harmonic 73.9 105.49 # CORR_SOURCE5 1810 1.9032 angle_coeff @angle:cc-nd-n harmonic 88.1 117.19 # CORR 64 angle_coeff @angle:cc-nd-na harmonic 93.8 103.82 # SOURCE3_SOURCE5 919 1.7445 angle_coeff @angle:cc-nd-nd harmonic 91.7 107.82 # CORR_SOURCE5 457 1.5268 angle_coeff @angle:cc-nd-os harmonic 91.7 104.67 # CORR_SOURCE5 184 0.8204 angle_coeff @angle:cc-nd-ss harmonic 70.5 108.07 # CORR_SOURCE5 95 1.3804 angle_coeff @angle:cd-nd-cd harmonic 73.1 103.76 # CORR_SOURCE5 6 0.0439 angle_coeff @angle:cd-nd-na harmonic 92.4 102.97 # SOURCE3 1 angle_coeff @angle:cd-nd-nc harmonic 91.7 108.62 # SOURCE3_SOURCE5 82 1.5614 angle_coeff @angle:na-nd-nc harmonic 116.9 106.24 # SOURCE3_SOURCE5 145 0.6824 angle_coeff @angle:nc-nd-nd harmonic 113.6 111.46 # CORR_SOURCE5 97 0.5962 angle_coeff @angle:nc-nd-os harmonic 114.1 107.22 # SOURCE3 3 angle_coeff @angle:c1-ne-ca harmonic 62.6 151.95 # CORR_SOURCE5 15 1.4352 angle_coeff @angle:c1-ne-cg harmonic 67.9 140.00 # SOURCE2 1 angle_coeff @angle:c2-ne-ca harmonic 68.5 120.83 # CORR_SOURCE5 103 1.9474 angle_coeff @angle:c2-ne-ce harmonic 70.3 116.01 # SOURCE3_SOURCE5 34 2.0813 angle_coeff @angle:c2-ne-cg harmonic 70.2 123.23 # SOURCE4_SOURCE5 39 1.0918 angle_coeff @angle:c2-ne-n2 harmonic 93.6 113.31 # SOURCE3 1 angle_coeff @angle:c2-ne-ne harmonic 89.0 110.86 # SOURCE3 7 4.5874 angle_coeff @angle:c2-ne-p2 harmonic 84.1 134.03 # SOURCE3 1 angle_coeff @angle:c2-ne-pe harmonic 82.5 120.52 # SOURCE3 8 8.1381 angle_coeff @angle:c2-ne-px harmonic 83.9 117.75 # SOURCE3 5 0.8581 angle_coeff @angle:c2-ne-py harmonic 88.2 117.04 # SOURCE3 3 1.4398 angle_coeff @angle:c2-ne-sx harmonic 62.7 111.98 # SOURCE3 3 0.4090 angle_coeff @angle:c2-ne-sy harmonic 65.6 120.60 # CORR_SOURCE5 19 1.1215 angle_coeff @angle:ca-ne-cf harmonic 68.1 121.71 # CORR_SOURCE5 29 1.8572 angle_coeff @angle:ca-ne-n2 harmonic 88.7 114.35 # CORR_SOURCE5 15 1.3133 angle_coeff @angle:ca-ne-nf harmonic 88.6 115.17 # CORR_SOURCE5 98 0.8636 angle_coeff @angle:ca-ne-o harmonic 89.2 115.69 # SOURCE3_SOURCE5 18 1.7090 angle_coeff @angle:ca-ne-p2 harmonic 87.2 118.09 # SOURCE3 1 angle_coeff @angle:ca-ne-s harmonic 68.1 120.11 # SOURCE3 1 angle_coeff @angle:c-ne-c2 harmonic 69.7 118.53 # CORR 6 angle_coeff @angle:ce-ne-n2 harmonic 90.5 111.19 # SOURCE3 1 angle_coeff @angle:ce-ne-o harmonic 91.2 112.16 # SOURCE3 1 angle_coeff @angle:ce-ne-p2 harmonic 87.9 117.02 # SOURCE3 1 angle_coeff @angle:ce-ne-s harmonic 69.4 116.28 # SOURCE3 1 angle_coeff @angle:cg-ne-n1 harmonic 90.2 120.20 # SOURCE2 1 angle_coeff @angle:cg-ne-n2 harmonic 92.3 113.39 # SOURCE3 1 angle_coeff @angle:cg-ne-o harmonic 93.0 114.70 # SOURCE2 1 angle_coeff @angle:cg-ne-p2 harmonic 88.4 119.57 # SOURCE3 1 angle_coeff @angle:cg-ne-s harmonic 70.2 117.70 # SOURCE3 1 angle_coeff @angle:c-ne-sy harmonic 65.6 116.43 # SOURCE4_SOURCE5 16 1.7300 angle_coeff @angle:n2-ne-n2 harmonic 121.5 107.22 # SOURCE3 1 angle_coeff @angle:n2-ne-ne harmonic 112.2 110.72 # SOURCE3 9 6.1488 angle_coeff @angle:n2-ne-o harmonic 119.6 114.10 # SOURCE3 1 angle_coeff @angle:n2-ne-p2 harmonic 116.9 109.66 # SOURCE3 1 angle_coeff @angle:n2-ne-pe harmonic 107.4 112.15 # SOURCE3 7 6.5273 angle_coeff @angle:n2-ne-px harmonic 106.1 115.97 # SOURCE3 3 1.9854 angle_coeff @angle:n2-ne-py harmonic 112.0 114.60 # SOURCE3 3 2.9261 angle_coeff @angle:n2-ne-s harmonic 89.7 115.90 # SOURCE3 1 angle_coeff @angle:n2-ne-sx harmonic 80.2 107.29 # SOURCE3 1 angle_coeff @angle:n2-ne-sy harmonic 85.7 111.21 # SOURCE3 1 angle_coeff @angle:ne-ne-o harmonic 113.5 110.45 # SOURCE3 10 1.8535 angle_coeff @angle:ne-ne-p2 harmonic 110.5 114.39 # SOURCE3 6 4.0528 angle_coeff @angle:ne-ne-s harmonic 86.4 115.95 # SOURCE3 6 3.4604 angle_coeff @angle:o-ne-o harmonic 116.7 124.09 # SOURCE3 2 8.7534 angle_coeff @angle:o-ne-pe harmonic 99.2 132.32 # SOURCE3 11 23.9559 angle_coeff @angle:o-ne-px harmonic 109.1 110.62 # SOURCE3 1 angle_coeff @angle:o-ne-py harmonic 114.7 110.79 # SOURCE3 4 1.6818 angle_coeff @angle:o-ne-s harmonic 89.9 117.19 # SOURCE3 2 0.0225 angle_coeff @angle:o-ne-sx harmonic 79.7 108.92 # SOURCE3 1 angle_coeff @angle:o-ne-sy harmonic 86.1 111.34 # SOURCE3 1 angle_coeff @angle:p2-ne-pe harmonic 110.5 116.81 # SOURCE3 1 angle_coeff @angle:p2-ne-px harmonic 105.8 128.35 # SOURCE3 1 angle_coeff @angle:p2-ne-py harmonic 111.5 123.47 # SOURCE3 1 angle_coeff @angle:p2-ne-sx harmonic 83.9 112.12 # SOURCE3 1 angle_coeff @angle:p2-ne-sy harmonic 87.7 115.73 # SOURCE3 1 angle_coeff @angle:pe-ne-s harmonic 87.0 115.73 # SOURCE3 1 angle_coeff @angle:px-ne-s harmonic 81.8 131.84 # SOURCE3 1 angle_coeff @angle:py-ne-s harmonic 90.3 116.18 # SOURCE3 4 3.7135 angle_coeff @angle:s-ne-s harmonic 70.5 120.87 # SOURCE3 1 angle_coeff @angle:s-ne-sx harmonic 65.4 112.96 # SOURCE3 1 angle_coeff @angle:s-ne-sy harmonic 67.7 119.63 # SOURCE3 1 angle_coeff @angle:c1-nf-ca harmonic 62.6 151.95 # CORR_SOURCE5 15 1.4352 angle_coeff @angle:c1-nf-ch harmonic 67.9 140.00 # SOURCE2 1 angle_coeff @angle:c2-nf-ca harmonic 68.5 120.83 # CORR_SOURCE5 103 1.9474 angle_coeff @angle:c2-nf-cf harmonic 70.3 116.01 # SOURCE3_SOURCE5 31 2.1630 angle_coeff @angle:c2-nf-n2 harmonic 93.6 113.31 # SOURCE3 1 angle_coeff @angle:c2-nf-nf harmonic 89.0 110.86 # SOURCE3 7 angle_coeff @angle:c2-nf-p2 harmonic 84.1 134.03 # SOURCE3 1 angle_coeff @angle:c2-nf-pf harmonic 82.5 120.52 # SOURCE3 8 angle_coeff @angle:c2-nf-px harmonic 83.9 117.75 # SOURCE3 5 angle_coeff @angle:c2-nf-py harmonic 88.2 117.04 # SOURCE3 3 angle_coeff @angle:c2-nf-sx harmonic 62.7 111.98 # SOURCE3 3 angle_coeff @angle:c2-nf-sy harmonic 65.6 120.60 # CORR_SOURCE5 19 1.1215 angle_coeff @angle:ca-nf-ce harmonic 68.1 121.71 # CORR_SOURCE5 29 1.8572 angle_coeff @angle:ca-nf-n2 harmonic 88.7 114.35 # CORR_SOURCE5 15 1.3133 angle_coeff @angle:ca-nf-ne harmonic 88.6 115.17 # CORR_SOURCE5 98 0.8636 angle_coeff @angle:ca-nf-o harmonic 89.2 115.69 # SOURCE3_SOURCE5 15 1.8257 angle_coeff @angle:ca-nf-p2 harmonic 87.2 118.09 # SOURCE3 1 angle_coeff @angle:ca-nf-s harmonic 68.1 120.11 # SOURCE3 1 angle_coeff @angle:c-nf-c2 harmonic 69.7 118.53 # CORR 6 angle_coeff @angle:cf-nf-n2 harmonic 90.5 111.19 # SOURCE3 1 angle_coeff @angle:cf-nf-o harmonic 91.2 112.16 # SOURCE3 1 angle_coeff @angle:cf-nf-p2 harmonic 87.9 117.02 # SOURCE3 1 angle_coeff @angle:cf-nf-s harmonic 69.4 116.28 # SOURCE3 1 angle_coeff @angle:ch-nf-n1 harmonic 90.2 120.20 # SOURCE2 1 angle_coeff @angle:ch-nf-n2 harmonic 92.3 113.39 # SOURCE3 1 angle_coeff @angle:ch-nf-o harmonic 93.0 114.70 # SOURCE2 1 angle_coeff @angle:ch-nf-p2 harmonic 88.4 119.57 # SOURCE3 1 angle_coeff @angle:ch-nf-s harmonic 70.2 117.70 # SOURCE3 1 angle_coeff @angle:f-n-f harmonic 116.1 102.98 # SOURCE3 1 angle_coeff @angle:n2-nf-n2 harmonic 121.5 107.22 # SOURCE3 1 angle_coeff @angle:n2-nf-nf harmonic 112.2 110.72 # SOURCE3 9 angle_coeff @angle:n2-nf-o harmonic 119.6 114.10 # SOURCE3 1 angle_coeff @angle:n2-nf-p2 harmonic 116.9 109.66 # SOURCE3 1 angle_coeff @angle:n2-nf-pf harmonic 107.4 112.15 # SOURCE3 7 angle_coeff @angle:n2-nf-px harmonic 106.1 115.97 # SOURCE3 3 angle_coeff @angle:n2-nf-py harmonic 112.0 114.60 # SOURCE3 3 angle_coeff @angle:n2-nf-s harmonic 89.7 115.90 # SOURCE3 1 angle_coeff @angle:n2-nf-sx harmonic 80.2 107.29 # SOURCE3 1 angle_coeff @angle:n2-nf-sy harmonic 85.7 111.21 # SOURCE3 1 angle_coeff @angle:nf-nf-o harmonic 113.5 110.45 # SOURCE3 10 angle_coeff @angle:nf-nf-p2 harmonic 110.5 114.39 # SOURCE3 6 angle_coeff @angle:nf-nf-s harmonic 86.4 115.95 # SOURCE3 6 angle_coeff @angle:o-nf-o harmonic 116.7 124.09 # SOURCE3 2 angle_coeff @angle:o-nf-pf harmonic 99.2 132.32 # SOURCE3 11 angle_coeff @angle:o-nf-px harmonic 109.1 110.62 # SOURCE3 1 angle_coeff @angle:o-nf-py harmonic 114.7 110.79 # SOURCE3 4 angle_coeff @angle:o-nf-s harmonic 89.9 117.19 # SOURCE3 2 angle_coeff @angle:o-nf-sx harmonic 79.7 108.92 # SOURCE3 1 angle_coeff @angle:o-nf-sy harmonic 86.1 111.34 # SOURCE3 1 angle_coeff @angle:p2-nf-pf harmonic 110.5 116.81 # SOURCE3 1 angle_coeff @angle:p2-nf-px harmonic 105.8 128.35 # SOURCE3 1 angle_coeff @angle:p2-nf-py harmonic 111.5 123.47 # SOURCE3 1 angle_coeff @angle:p2-nf-sx harmonic 83.9 112.12 # SOURCE3 1 angle_coeff @angle:p2-nf-sy harmonic 87.7 115.73 # SOURCE3 1 angle_coeff @angle:pf-nf-s harmonic 87.0 115.73 # SOURCE3 1 angle_coeff @angle:px-nf-s harmonic 81.8 131.84 # SOURCE3 1 angle_coeff @angle:py-nf-s harmonic 90.3 116.18 # SOURCE3 4 angle_coeff @angle:s-nf-s harmonic 70.5 120.87 # SOURCE3 1 angle_coeff @angle:s-nf-sx harmonic 65.4 112.96 # SOURCE3 1 angle_coeff @angle:s-nf-sy harmonic 67.7 119.63 # SOURCE3 1 angle_coeff @angle:br-nh-br harmonic 67.7 106.27 # SOURCE3 1 angle_coeff @angle:br-nh-ca harmonic 63.1 111.88 # SOURCE3 1 angle_coeff @angle:br-nh-hn harmonic 42.0 101.56 # SOURCE3 1 angle_coeff @angle:c1-nh-c1 harmonic 70.3 116.98 # SOURCE3 1 angle_coeff @angle:c1-nh-c2 harmonic 67.3 123.35 # SOURCE4_SOURCE5 17 1.3108 angle_coeff @angle:c1-nh-ca harmonic 67.6 122.36 # SOURCE3 3 1.2016 angle_coeff @angle:c1-nh-hn harmonic 49.9 117.40 # SOURCE4_SOURCE5 22 0.6517 angle_coeff @angle:c2-nh-c2 harmonic 65.8 124.73 # SOURCE4_SOURCE5 107 1.4158 angle_coeff @angle:c2-nh-c3 harmonic 64.2 123.71 # SOURCE3 8 3.5348 angle_coeff @angle:c2-nh-ca harmonic 65.1 127.56 # SOURCE4_SOURCE5 258 2.3985 angle_coeff @angle:c2-nh-cc harmonic 65.7 126.35 # CORR_SOURCE5 14 0.8394 angle_coeff @angle:c2-nh-cd harmonic 65.7 126.35 # CORR_SOURCE5 14 0.8394 angle_coeff @angle:c2-nh-cx harmonic 64.8 124.39 # 5/2017 3 1.3163 angle_coeff @angle:c2-nh-hn harmonic 49.0 115.09 # SOURCE4_SOURCE5 2743 1.5424 angle_coeff @angle:c2-nh-n2 harmonic 85.0 120.22 # SOURCE4_SOURCE5 101 1.0922 angle_coeff @angle:c2-nh-n3 harmonic 84.3 116.87 # SOURCE4_SOURCE5 35 1.4173 angle_coeff @angle:c2-nh-no harmonic 82.2 125.62 # SOURCE4_SOURCE5 19 0.8850 angle_coeff @angle:c2-nh-oh harmonic 86.0 112.18 # SOURCE4_SOURCE5 38 1.3409 angle_coeff @angle:c2-nh-os harmonic 85.7 112.95 # SOURCE4_SOURCE5 14 0.4455 angle_coeff @angle:c2-nh-sy harmonic 63.2 121.13 # SOURCE4_SOURCE5 20 0.5133 angle_coeff @angle:c3-nh-c3 harmonic 65.1 114.51 # SOURCE4_SOURCE5 1386 2.1206 angle_coeff @angle:c3-nh-ca harmonic 65.2 119.98 # SOURCE3_SOURCE5 1640 2.1716 angle_coeff @angle:c3-nh-cc harmonic 65.6 119.72 # CORR_SOURCE5 638 2.4802 angle_coeff @angle:c3-nh-cd harmonic 65.6 119.72 # CORR_SOURCE5 638 2.4802 angle_coeff @angle:c3-nh-cf harmonic 65.1 120.12 # SOURCE4_SOURCE5 52 2.0459 angle_coeff @angle:c3-nh-cz harmonic 64.7 125.46 # SOURCE4_SOURCE5 25 0.5651 angle_coeff @angle:c3-nh-hn harmonic 46.4 115.99 # SOURCE3_SOURCE5 1206 1.7716 angle_coeff @angle:c3-nh-n2 harmonic 85.3 112.35 # SOURCE3 9 4.0058 angle_coeff @angle:c3-nh-n harmonic 84.4 111.27 # SOURCE4_SOURCE5 20 2.2657 angle_coeff @angle:c3-nh-na harmonic 84.0 112.39 # SOURCE4_SOURCE5 18 1.3421 angle_coeff @angle:c3-nh-p2 harmonic 80.3 123.35 # SOURCE3 1 angle_coeff @angle:c3-nh-sy harmonic 63.5 116.32 # SOURCE4_SOURCE5 31 1.3018 angle_coeff @angle:ca-nh-ca harmonic 65.2 127.46 # SOURCE3 2 0.0002 angle_coeff @angle:ca-nh-cc harmonic 64.9 129.80 # CORR_SOURCE5 49 1.2126 angle_coeff @angle:ca-nh-cd harmonic 64.9 129.80 # CORR_SOURCE5 49 1.2126 angle_coeff @angle:ca-nh-cl harmonic 71.4 113.15 # SOURCE3 1 angle_coeff @angle:ca-nh-cx harmonic 64.9 124.23 # 5/2017 10 0.2451 angle_coeff @angle:ca-nh-f harmonic 89.4 106.09 # SOURCE3 3 1.0660 angle_coeff @angle:ca-nh-hn harmonic 48.8 116.07 # SOURCE4_SOURCE5 5026 1.3182 angle_coeff @angle:ca-nh-i harmonic 58.9 117.83 # SOURCE3 1 angle_coeff @angle:ca-nh-n1 harmonic 86.5 117.13 # HF/6-31G* 1 angle_coeff @angle:ca-nh-n2 harmonic 84.7 121.13 # SOURCE4_SOURCE5 61 1.2262 angle_coeff @angle:ca-nh-n3 harmonic 84.0 117.83 # SOURCE3_SOURCE5 31 1.9504 angle_coeff @angle:ca-nh-n4 harmonic 85.7 108.94 # SOURCE3 5 0.6562 angle_coeff @angle:ca-nh-n harmonic 85.1 116.03 # SOURCE4_SOURCE5 31 1.0216 angle_coeff @angle:ca-nh-na harmonic 85.1 115.96 # SOURCE3_SOURCE5 14 0.6985 angle_coeff @angle:ca-nh-nh harmonic 85.5 114.84 # SOURCE3_SOURCE5 14 1.2270 angle_coeff @angle:ca-nh-no harmonic 86.3 113.92 # SOURCE3 4 2.9561 angle_coeff @angle:ca-nh-o harmonic 87.0 121.92 # SOURCE3 2 3.9630 angle_coeff @angle:ca-nh-oh harmonic 85.8 112.97 # SOURCE3_SOURCE5 7 0.3980 angle_coeff @angle:ca-nh-os harmonic 86.2 111.85 # SOURCE3_SOURCE5 8 0.6032 angle_coeff @angle:ca-nh-p2 harmonic 81.0 125.27 # SOURCE3 8 5.1798 angle_coeff @angle:ca-nh-p3 harmonic 79.1 125.70 # SOURCE3 3 5.7796 angle_coeff @angle:ca-nh-p4 harmonic 80.5 124.01 # SOURCE3 3 2.5810 angle_coeff @angle:ca-nh-p5 harmonic 80.4 128.17 # SOURCE3_SOURCE5 9 0.9847 angle_coeff @angle:ca-nh-s4 harmonic 63.7 115.62 # SOURCE3 3 0.3434 angle_coeff @angle:ca-nh-s6 harmonic 63.2 122.85 # SOURCE4_SOURCE5 92 2.1278 angle_coeff @angle:ca-nh-s harmonic 60.9 122.54 # SOURCE3 3 2.7001 angle_coeff @angle:ca-nh-sh harmonic 63.3 121.41 # SOURCE3 1 angle_coeff @angle:ca-nh-ss harmonic 63.2 121.50 # SOURCE3 3 2.6255 angle_coeff @angle:ca-nh-sy harmonic 62.2 125.23 # SOURCE4_SOURCE5 116 1.6241 angle_coeff @angle:cc-nh-cx harmonic 64.3 127.53 # 5/2017 2 0.0096 angle_coeff @angle:cc-nh-hn harmonic 49.3 115.63 # SOURCE3_SOURCE5 1084 1.8598 angle_coeff @angle:cc-nh-n2 harmonic 85.5 120.09 # SOURCE4_SOURCE5 21 1.0306 angle_coeff @angle:cc-nh-sy harmonic 63.0 122.52 # SOURCE4_SOURCE5 60 1.2839 angle_coeff @angle:cd-nh-cx harmonic 64.7 123.70 # CORR_SOURCE5 82 1.6057 angle_coeff @angle:cd-nh-hn harmonic 49.3 115.63 # SOURCE3_SOURCE5 1084 1.8598 angle_coeff @angle:ce-nh-hn harmonic 48.7 115.68 # CORR_SOURCE5 360 1.2286 angle_coeff @angle:ce-nh-o harmonic 84.2 129.43 # CORR 2 angle_coeff @angle:ce-nh-sy harmonic 65.3 113.39 # SOURCE4_SOURCE5 15 1.0862 angle_coeff @angle:cf-nh-hn harmonic 48.7 115.68 # CORR_SOURCE5 360 1.2286 angle_coeff @angle:cf-nh-o harmonic 84.2 129.43 # CORR 2 angle_coeff @angle:cl-nh-cl harmonic 81.7 106.60 # SOURCE3 1 angle_coeff @angle:cl-nh-hn harmonic 48.7 104.14 # SOURCE3 1 angle_coeff @angle:cx-nh-cx harmonic 89.0 62.01 # SOURCE4_SOURCE5 98 0.5911 angle_coeff @angle:cx-nh-hn harmonic 46.7 118.88 # 5/2017 15 0.2217 angle_coeff @angle:cz-nh-hn harmonic 49.2 121.15 # SOURCE4_SOURCE5 116 0.7805 angle_coeff @angle:f-nh-f harmonic 114.4 101.70 # SOURCE3 1 angle_coeff @angle:f-nh-hn harmonic 64.7 101.23 # SOURCE3 1 angle_coeff @angle:hn-nh-hn harmonic 39.5 115.12 # SOURCE4_SOURCE5 3024 2.1393 angle_coeff @angle:hn-nh-i harmonic 37.9 107.57 # SOURCE3 1 angle_coeff @angle:hn-nh-n1 harmonic 64.4 110.57 # HF/6-31G* 1 angle_coeff @angle:hn-nh-n2 harmonic 61.9 118.14 # SOURCE4_SOURCE5 220 2.1956 angle_coeff @angle:hn-nh-n3 harmonic 60.5 113.97 # SOURCE3_SOURCE5 53 1.8422 angle_coeff @angle:hn-nh-n4 harmonic 61.2 104.40 # SOURCE3 3 0.5056 angle_coeff @angle:hn-nh-n harmonic 62.7 108.17 # SOURCE4_SOURCE5 39 1.1076 angle_coeff @angle:hn-nh-na harmonic 62.7 108.24 # SOURCE3_SOURCE5 48 1.3913 angle_coeff @angle:hn-nh-nh harmonic 61.9 110.86 # SOURCE4_SOURCE5 20 1.2814 angle_coeff @angle:hn-nh-no harmonic 62.8 109.94 # SOURCE4_SOURCE5 17 0.1843 angle_coeff @angle:hn-nh-o harmonic 65.9 116.45 # SOURCE3 2 0.6063 angle_coeff @angle:hn-nh-oh harmonic 62.6 106.49 # SOURCE4_SOURCE5 45 1.2492 angle_coeff @angle:hn-nh-os harmonic 62.7 106.07 # SOURCE3_SOURCE5 11 1.1257 angle_coeff @angle:hn-nh-p2 harmonic 55.5 118.18 # SOURCE3 21 3.6927 angle_coeff @angle:hn-nh-p3 harmonic 54.2 116.19 # SOURCE3 3 3.0539 angle_coeff @angle:hn-nh-p4 harmonic 55.9 112.60 # SOURCE3 3 0.8237 angle_coeff @angle:hn-nh-p5 harmonic 56.5 115.09 # SOURCE3_SOURCE5 12 1.4234 angle_coeff @angle:hn-nh-s4 harmonic 43.3 107.48 # SOURCE3 3 1.3960 angle_coeff @angle:hn-nh-s harmonic 41.1 114.37 # SOURCE3 1 angle_coeff @angle:hn-nh-s6 harmonic 44.3 109.92 # SOURCE4_SOURCE5 70 0.7219 angle_coeff @angle:hn-nh-sh harmonic 43.5 112.25 # SOURCE3 1 angle_coeff @angle:hn-nh-ss harmonic 43.2 114.10 # SOURCE3_SOURCE5 9 0.8638 angle_coeff @angle:hn-nh-sy harmonic 43.6 110.91 # SOURCE4_SOURCE5 174 1.2855 angle_coeff @angle:i-nh-i harmonic 65.2 115.82 # SOURCE3 1 angle_coeff @angle:n1-nh-n1 harmonic 115.5 106.71 # HF/6-31G* 1 angle_coeff @angle:n2-nh-n2 harmonic 109.1 117.50 # SOURCE3 2 1.1907 angle_coeff @angle:n2-nh-n3 harmonic 105.8 119.06 # SOURCE3_SOURCE5 5 1.1057 angle_coeff @angle:n2-nh-o harmonic 108.7 126.06 # SOURCE3 1 angle_coeff @angle:n3-nh-n3 harmonic 107.3 110.98 # SOURCE3 1 angle_coeff @angle:n4-nh-n4 harmonic 104.8 108.36 # SOURCE3 1 angle_coeff @angle:na-nh-na harmonic 107.9 112.01 # SOURCE3 1 angle_coeff @angle:hn-n-hn harmonic 39.0 117.95 # SOURCE3_SOURCE5 619 1.1004 angle_coeff @angle:nh-nh-nh harmonic 107.7 112.23 # SOURCE3 1 angle_coeff @angle:hn-n-i harmonic 37.5 117.24 # SOURCE3 2 0.4435 angle_coeff @angle:hn-n-n2 harmonic 61.3 119.08 # SOURCE3_SOURCE5 133 1.1985 angle_coeff @angle:hn-n-n3 harmonic 60.1 117.24 # SOURCE4_SOURCE5 85 1.3614 angle_coeff @angle:hn-n-n4 harmonic 60.2 112.68 # SOURCE3 3 1.9746 angle_coeff @angle:hn-n-n harmonic 61.1 113.20 # SOURCE3_SOURCE5 44 1.5099 angle_coeff @angle:hn-n-na harmonic 60.7 114.35 # SOURCE3_SOURCE5 14 1.6595 angle_coeff @angle:hn-n-nc harmonic 62.3 115.42 # SOURCE4_SOURCE5 34 0.6814 angle_coeff @angle:hn-n-nh harmonic 61.2 113.21 # SOURCE4_SOURCE5 34 1.4195 angle_coeff @angle:hn-n-no harmonic 60.0 110.11 # SOURCE3 1 angle_coeff @angle:hn-n-o harmonic 66.7 116.32 # SOURCE3 2 0.0175 angle_coeff @angle:n-nh-o harmonic 111.0 115.63 # SOURCE3 1 angle_coeff @angle:hn-n-oh harmonic 61.7 110.74 # SOURCE4_SOURCE5 106 1.1526 angle_coeff @angle:no-nh-no harmonic 110.7 108.55 # SOURCE3 1 angle_coeff @angle:hn-n-os harmonic 61.8 110.01 # SOURCE4_SOURCE5 28 0.8603 angle_coeff @angle:hn-n-p2 harmonic 53.6 118.05 # SOURCE3 7 3.0564 angle_coeff @angle:hn-n-p3 harmonic 52.0 119.63 # SOURCE3 2 angle_coeff @angle:hn-n-p4 harmonic 54.1 115.71 # SOURCE3 1 angle_coeff @angle:hn-n-p5 harmonic 55.2 113.61 # SOURCE4_SOURCE5 12 0.8598 angle_coeff @angle:hn-n-s4 harmonic 41.9 112.46 # SOURCE3 1 angle_coeff @angle:hn-n-s harmonic 41.4 114.92 # SOURCE3 2 0.0260 angle_coeff @angle:hn-n-s6 harmonic 43.2 112.56 # SOURCE4_SOURCE5 18 0.6934 angle_coeff @angle:hn-n-sh harmonic 42.5 114.91 # SOURCE3 1 angle_coeff @angle:hn-n-ss harmonic 42.4 115.60 # SOURCE3 3 0.6414 angle_coeff @angle:hn-n-sy harmonic 43.3 112.33 # SOURCE4_SOURCE5 87 0.6324 angle_coeff @angle:oh-nh-oh harmonic 109.6 106.27 # SOURCE3 1 angle_coeff @angle:o-nh-o harmonic 111.9 128.06 # SOURCE3 1 angle_coeff @angle:os-nh-os harmonic 110.1 105.27 # SOURCE3 1 angle_coeff @angle:p2-nh-p2 harmonic 103.6 127.33 # SOURCE3 2 2.7857 angle_coeff @angle:p3-nh-p3 harmonic 101.5 125.08 # SOURCE3 1 angle_coeff @angle:p5-nh-p5 harmonic 110.6 112.76 # SOURCE3 1 angle_coeff @angle:s4-nh-s4 harmonic 64.3 112.39 # SOURCE3 1 angle_coeff @angle:s6-nh-s6 harmonic 64.0 120.27 # SOURCE3 1 angle_coeff @angle:sh-nh-sh harmonic 64.0 119.00 # SOURCE3 1 angle_coeff @angle:s-nh-s harmonic 61.3 118.73 # SOURCE3 1 angle_coeff @angle:ss-nh-ss harmonic 63.9 119.25 # SOURCE3 1 angle_coeff @angle:i-n-i harmonic 66.1 118.20 # SOURCE3 1 angle_coeff @angle:n2-n-n2 harmonic 108.7 116.89 # SOURCE3 1 angle_coeff @angle:n3-n-n3 harmonic 104.9 117.94 # SOURCE3 1 angle_coeff @angle:n4-n-n4 harmonic 105.2 112.69 # SOURCE3 1 angle_coeff @angle:na-n-na harmonic 104.9 117.38 # SOURCE3 1 angle_coeff @angle:nc-n-nc harmonic 109.0 116.41 # CORR 2 angle_coeff @angle:nc-n-p2 harmonic 102.8 117.21 # CORR 2 angle_coeff @angle:nc-n-pc harmonic 102.5 117.21 # CORR 2 angle_coeff @angle:nd-n-nd harmonic 109.0 116.41 # CORR 2 angle_coeff @angle:nd-n-p2 harmonic 102.8 117.21 # CORR 2 angle_coeff @angle:nd-n-pd harmonic 102.5 117.21 # CORR 2 angle_coeff @angle:nh-n-nh harmonic 106.3 115.18 # SOURCE3 1 angle_coeff @angle:n-n-n harmonic 106.4 114.62 # SOURCE3 1 angle_coeff @angle:no-n-no harmonic 105.4 108.66 # SOURCE3 1 angle_coeff @angle:br-no-o harmonic 72.5 113.19 # SOURCE3 2 angle_coeff @angle:c1-no-o harmonic 89.1 116.63 # SOURCE3 6 angle_coeff @angle:c2-no-o harmonic 86.9 117.67 # SOURCE3_SOURCE5 49 0.7530 angle_coeff @angle:c3-no-o harmonic 83.5 116.93 # SOURCE3_SOURCE5 182 0.7108 angle_coeff @angle:ca-no-o harmonic 85.9 117.76 # SOURCE3_SOURCE5 886 0.2929 angle_coeff @angle:cc-no-o harmonic 87.7 117.49 # SOURCE4_SOURCE5 624 0.5662 angle_coeff @angle:cl-no-o harmonic 86.5 115.08 # SOURCE3 2 angle_coeff @angle:c-no-o harmonic 83.8 115.26 # SOURCE3 1 angle_coeff @angle:hn-no-o harmonic 67.4 115.49 # SOURCE3 2 angle_coeff @angle:oh-n-oh harmonic 109.8 107.26 # SOURCE3 1 angle_coeff @angle:i-no-o harmonic 70.4 116.31 # SOURCE3 2 angle_coeff @angle:n1-no-o harmonic 112.6 115.00 # HF/6-31G* 1 angle_coeff @angle:n2-no-o harmonic 110.0 116.52 # SOURCE2_SOURCE5 17 2.4833 angle_coeff @angle:n3-no-o harmonic 111.9 116.77 # SOURCE3_SOURCE5 35 0.4158 angle_coeff @angle:n4-no-o harmonic 111.2 109.00 # SOURCE3 2 angle_coeff @angle:na-no-o harmonic 110.5 115.57 # SOURCE3_SOURCE5 29 0.5293 angle_coeff @angle:nh-no-o harmonic 112.8 116.08 # SOURCE3_SOURCE5 32 0.8573 angle_coeff @angle:n-no-o harmonic 109.3 115.59 # SOURCE3_SOURCE5 14 0.7108 angle_coeff @angle:no-no-o harmonic 91.6 112.38 # SOURCE3 4 angle_coeff @angle:o-n-o harmonic 113.5 128.61 # SOURCE3 3 1.0626 angle_coeff @angle:o-no-o harmonic 116.6 125.08 # SOURCE4_SOURCE5 1464 0.8585 angle_coeff @angle:o-no-oh harmonic 112.4 114.70 # SOURCE3 2 angle_coeff @angle:o-no-os harmonic 111.6 114.76 # SOURCE3_SOURCE5 147 2.2227 angle_coeff @angle:o-no-p2 harmonic 104.0 117.38 # SOURCE3 20 0.8083 angle_coeff @angle:o-no-p3 harmonic 98.5 116.78 # SOURCE3 6 0.4929 angle_coeff @angle:o-no-p4 harmonic 97.2 116.64 # SOURCE3 6 0.0089 angle_coeff @angle:o-no-p5 harmonic 99.1 116.69 # SOURCE3 8 0.4507 angle_coeff @angle:o-no-s4 harmonic 71.5 114.49 # SOURCE3 6 0.5674 angle_coeff @angle:o-no-s6 harmonic 72.3 114.39 # SOURCE3 6 0.8311 angle_coeff @angle:o-no-s harmonic 80.0 119.81 # SOURCE3 4 0.0042 angle_coeff @angle:o-no-sh harmonic 78.6 116.10 # SOURCE3 2 angle_coeff @angle:o-no-ss harmonic 77.8 115.58 # SOURCE3 6 0.5860 angle_coeff @angle:os-n-os harmonic 110.0 106.53 # SOURCE3 1 angle_coeff @angle:p2-n-p2 harmonic 103.6 119.62 # SOURCE3 1 angle_coeff @angle:p3-n-p3 harmonic 106.4 108.73 # SOURCE3 3 0.2591 angle_coeff @angle:p4-n-p4 harmonic 108.7 108.55 # SOURCE3 1 angle_coeff @angle:p5-n-p5 harmonic 114.3 99.99 # SOURCE3 1 angle_coeff @angle:pc-n-pc harmonic 103.2 119.62 # SOURCE3 1 angle_coeff @angle:pd-n-pd harmonic 103.2 119.62 # SOURCE3 1 angle_coeff @angle:s4-n-s4 harmonic 63.2 113.75 # SOURCE3 1 angle_coeff @angle:s6-n-s6 harmonic 63.4 119.68 # SOURCE3 1 angle_coeff @angle:sh-n-sh harmonic 63.2 119.03 # SOURCE3 1 angle_coeff @angle:s-n-s harmonic 60.1 126.00 # SOURCE3 1 angle_coeff @angle:ss-n-ss harmonic 63.5 118.49 # SOURCE3 1 angle_coeff @angle:br-oh-ho harmonic 43.2 101.60 # SOURCE3 1 angle_coeff @angle:c1-oh-ho harmonic 52.0 108.76 # SOURCE3 1 angle_coeff @angle:c2-oh-ho harmonic 51.8 107.63 # SOURCE3_SOURCE5 86 1.5038 angle_coeff @angle:c3-oh-ho harmonic 49.0 107.26 # SOURCE3_SOURCE5 7781 0.7665 angle_coeff @angle:ca-oh-ho harmonic 50.7 108.58 # SOURCE3_SOURCE5 3580 0.7052 angle_coeff @angle:cc-oh-ho harmonic 51.6 107.12 # CORR_SOURCE5 226 1.6427 angle_coeff @angle:cd-oh-ho harmonic 51.6 107.12 # CORR_SOURCE5 226 1.6427 angle_coeff @angle:ce-oh-ho harmonic 51.6 106.83 # CORR_SOURCE5 48 1.2629 angle_coeff @angle:cf-oh-ho harmonic 51.6 106.83 # CORR_SOURCE5 48 1.2629 angle_coeff @angle:c-oh-ho harmonic 51.6 106.55 # SOURCE3_SOURCE5 2765 1.0627 angle_coeff @angle:cl-oh-ho harmonic 50.6 102.40 # SOURCE2 1 angle_coeff @angle:cx-oh-ho harmonic 50.0 106.76 # 5/2017 3 0.8687 angle_coeff @angle:cy-oh-ho harmonic 49.3 107.80 # 5/2017 16 0.6264 angle_coeff @angle:f-oh-ho harmonic 64.7 96.80 # SOURCE2 1 angle_coeff @angle:ho-oh-ho harmonic 42.2 106.49 # SOURCE2_SOURCE5 23 1.3050 angle_coeff @angle:ho-oh-i harmonic 38.0 107.98 # SOURCE3 2 angle_coeff @angle:ho-oh-n1 harmonic 66.5 107.81 # HF/6-31G* 1 angle_coeff @angle:ho-oh-n2 harmonic 64.0 103.09 # SOURCE3_SOURCE5 185 1.2900 angle_coeff @angle:ho-oh-n3 harmonic 63.2 102.26 # SOURCE3_SOURCE5 28 0.5790 angle_coeff @angle:ho-oh-n4 harmonic 62.5 106.63 # SOURCE3 3 0.2770 angle_coeff @angle:ho-oh-n harmonic 63.9 101.29 # SOURCE3_SOURCE5 114 1.0315 angle_coeff @angle:ho-oh-na harmonic 63.5 104.37 # SOURCE3_SOURCE5 16 0.9188 angle_coeff @angle:ho-oh-nh harmonic 63.0 102.77 # SOURCE4_SOURCE5 57 0.7554 angle_coeff @angle:ho-oh-no harmonic 63.6 102.17 # SOURCE3 1 angle_coeff @angle:ho-oh-o harmonic 59.4 100.87 # SOURCE3 1 angle_coeff @angle:ho-oh-oh harmonic 62.1 98.72 # SOURCE3 2 angle_coeff @angle:ho-oh-os harmonic 62.3 99.68 # SOURCE4_SOURCE5 45 0.3142 angle_coeff @angle:ho-oh-p2 harmonic 58.6 109.45 # SOURCE3 8 3.3491 angle_coeff @angle:ho-oh-p3 harmonic 56.4 110.64 # SOURCE3 3 0.5191 angle_coeff @angle:ho-oh-p4 harmonic 57.9 110.19 # SOURCE3 4 0.2372 angle_coeff @angle:ho-oh-p5 harmonic 59.0 110.08 # SOURCE3_SOURCE5 1074 1.1258 angle_coeff @angle:ho-oh-py harmonic 58.8 110.49 # SOURCE3_SOURCE5 115 1.4927 angle_coeff @angle:ho-oh-s4 harmonic 44.2 106.85 # SOURCE4_SOURCE5 28 0.5669 angle_coeff @angle:ho-oh-s harmonic 42.2 100.15 # SOURCE3 2 angle_coeff @angle:ho-oh-s6 harmonic 46.0 107.26 # SOURCE3_SOURCE5 180 0.7965 angle_coeff @angle:ho-oh-sh harmonic 44.4 106.24 # SOURCE3 2 0.0661 angle_coeff @angle:ho-oh-ss harmonic 44.4 107.11 # SOURCE3_SOURCE5 12 1.0472 angle_coeff @angle:ho-oh-sy harmonic 45.7 106.42 # SOURCE4_SOURCE5 121 0.3216 angle_coeff @angle:br-os-br harmonic 67.4 110.63 # SOURCE3 1 angle_coeff @angle:c1-os-c1 harmonic 71.2 115.02 # SOURCE3 1 angle_coeff @angle:c1-os-c3 harmonic 68.5 113.39 # SOURCE3 1 angle_coeff @angle:c2-os-c2 harmonic 69.6 113.14 # SOURCE3 6 2.1932 angle_coeff @angle:c2-os-c3 harmonic 67.0 115.59 # SOURCE3_SOURCE5 149 2.3501 angle_coeff @angle:c2-os-ca harmonic 67.8 118.20 # SOURCE3_SOURCE5 13 0.6779 angle_coeff @angle:c2-os-n2 harmonic 84.0 118.13 # SOURCE3 1 angle_coeff @angle:c2-os-na harmonic 88.1 103.85 # SOURCE3 4 0.6297 angle_coeff @angle:c2-os-os harmonic 87.8 102.77 # SOURCE3 1 angle_coeff @angle:c2-os-p5 harmonic 82.3 126.37 # SOURCE4 7 1.7939 angle_coeff @angle:c2-os-ss harmonic 66.6 108.13 # SOURCE3 1 angle_coeff @angle:c3-os-c3 harmonic 66.3 112.48 # SOURCE4_SOURCE5 4012 1.7399 angle_coeff @angle:c3-os-ca harmonic 66.1 117.96 # SOURCE4_SOURCE5 7354 1.4497 angle_coeff @angle:c3-os-cc harmonic 66.4 117.37 # CORR_SOURCE5 411 1.1548 angle_coeff @angle:c3-os-cd harmonic 66.4 117.37 # CORR_SOURCE5 411 1.1548 angle_coeff @angle:c3-os-ce harmonic 66.6 116.09 # CORR_SOURCE5 59 1.9942 angle_coeff @angle:c3-os-cf harmonic 66.6 116.09 # CORR_SOURCE5 59 1.9942 angle_coeff @angle:c3-os-cl harmonic 71.8 110.50 # SOURCE2 1 angle_coeff @angle:c3-os-cy harmonic 67.1 110.36 # 5/2017 14 0.9990 angle_coeff @angle:c3-os-i harmonic 59.7 113.70 # SOURCE3 1 angle_coeff @angle:c3-os-n1 harmonic 86.0 113.50 # HF/6-31G* 1 angle_coeff @angle:c3-os-n2 harmonic 85.1 109.23 # SOURCE3_SOURCE5 93 0.8090 angle_coeff @angle:c3-os-n3 harmonic 83.7 109.83 # SOURCE4_SOURCE5 46 1.7350 angle_coeff @angle:c3-os-n4 harmonic 84.1 110.50 # SOURCE3 3 0.5426 angle_coeff @angle:c3-os-n harmonic 84.7 109.68 # SOURCE4_SOURCE5 42 0.9897 angle_coeff @angle:c3-os-na harmonic 83.2 110.98 # SOURCE3_SOURCE5 17 1.2781 angle_coeff @angle:c3-os-nc harmonic 83.8 112.73 # SOURCE3 2 1.0358 angle_coeff @angle:c3-os-nd harmonic 83.8 112.73 # SOURCE3 2 angle_coeff @angle:c3-os-nh harmonic 84.5 109.79 # SOURCE4_SOURCE5 22 0.2157 angle_coeff @angle:c3-os-no harmonic 82.8 113.89 # SOURCE4_SOURCE5 112 0.3140 angle_coeff @angle:c3-os-o harmonic 84.5 103.00 # SOURCE3 1 angle_coeff @angle:c3-os-oh harmonic 84.0 108.11 # SOURCE4_SOURCE5 34 0.5701 angle_coeff @angle:c3-os-os harmonic 84.0 107.37 # SOURCE3_SOURCE5 55 0.9835 angle_coeff @angle:c3-os-p2 harmonic 86.1 115.47 # SOURCE3 8 2.6374 angle_coeff @angle:c3-os-p3 harmonic 81.9 117.51 # SOURCE3_SOURCE5 11 0.9552 angle_coeff @angle:c3-os-p4 harmonic 83.3 117.48 # SOURCE3 4 0.3850 angle_coeff @angle:c3-os-p5 harmonic 83.3 119.54 # SOURCE3_SOURCE5 665 1.1338 angle_coeff @angle:c3-os-py harmonic 83.1 119.57 # SOURCE3_SOURCE5 59 1.1952 angle_coeff @angle:c3-os-s4 harmonic 64.6 113.21 # SOURCE3_SOURCE5 18 1.1865 angle_coeff @angle:c3-os-s6 harmonic 65.7 115.87 # SOURCE4_SOURCE5 144 1.2750 angle_coeff @angle:c3-os-s harmonic 62.7 109.55 # SOURCE3 1 angle_coeff @angle:c3-os-sh harmonic 65.3 112.82 # SOURCE3 1 angle_coeff @angle:c3-os-ss harmonic 64.0 114.01 # SOURCE3_SOURCE5 8 0.2853 angle_coeff @angle:ca-os-ca harmonic 67.1 119.89 # SOURCE4_SOURCE5 312 1.5712 angle_coeff @angle:ca-os-cc harmonic 69.3 113.08 # CORR_SOURCE5 343 1.5098 angle_coeff @angle:ca-os-cd harmonic 69.3 113.08 # CORR_SOURCE5 343 1.5098 angle_coeff @angle:ca-os-n3 harmonic 84.6 112.19 # SOURCE3 1 angle_coeff @angle:ca-os-na harmonic 86.0 108.24 # SOURCE3 1 angle_coeff @angle:ca-os-nc harmonic 87.0 109.32 # SOURCE3_SOURCE5 7 0.0434 angle_coeff @angle:ca-os-nd harmonic 87.0 109.32 # SOURCE3_SOURCE5 7 0.0434 angle_coeff @angle:ca-os-p5 harmonic 83.2 123.18 # SOURCE4_SOURCE5 136 1.2191 angle_coeff @angle:ca-os-s6 harmonic 66.2 117.18 # SOURCE4_SOURCE5 46 1.0420 angle_coeff @angle:c-os-c2 harmonic 68.1 118.22 # SOURCE4_SOURCE5 22 0.6933 angle_coeff @angle:c-os-c3 harmonic 66.9 115.98 # SOURCE3_SOURCE5 2731 1.0103 angle_coeff @angle:c-os-c harmonic 67.5 120.64 # SOURCE4 7 1.5114 angle_coeff @angle:c-os-ca harmonic 67.0 121.15 # SOURCE4_SOURCE5 731 1.7389 angle_coeff @angle:c-os-cc harmonic 67.7 119.62 # SOURCE3 5 6.0675 angle_coeff @angle:cc-os-cc harmonic 71.5 106.72 # CORR_SOURCE5 406 0.7345 angle_coeff @angle:cc-os-cd harmonic 67.8 118.68 # SOURCE4_SOURCE5 49 2.2289 angle_coeff @angle:c-os-cd harmonic 67.7 119.62 # SOURCE3 5 6.0675 angle_coeff @angle:cc-os-na harmonic 84.9 111.66 # SOURCE3 28 4.1343 angle_coeff @angle:cc-os-nc harmonic 87.6 108.37 # SOURCE3_SOURCE5 148 0.8594 angle_coeff @angle:cc-os-os harmonic 85.4 108.47 # SOURCE3 2 angle_coeff @angle:cc-os-ss harmonic 63.3 119.59 # SOURCE3 1 angle_coeff @angle:c-os-cy harmonic 68.2 112.64 # 5/2017 3 1.5599 angle_coeff @angle:cd-os-cd harmonic 71.5 106.72 # CORR_SOURCE5 406 0.7345 angle_coeff @angle:cd-os-na harmonic 84.9 111.66 # SOURCE3 28 4.1343 angle_coeff @angle:cd-os-nd harmonic 87.6 108.37 # SOURCE3_SOURCE5 148 0.8594 angle_coeff @angle:cd-os-os harmonic 85.4 108.47 # SOURCE3 2 angle_coeff @angle:cd-os-ss harmonic 63.3 119.59 # SOURCE3 1 angle_coeff @angle:cl-os-cl harmonic 80.6 110.76 # SOURCE3 2 angle_coeff @angle:c-os-n2 harmonic 86.2 112.12 # SOURCE4_SOURCE5 16 0.1285 angle_coeff @angle:c-os-n harmonic 85.9 112.24 # SOURCE4_SOURCE5 17 0.6206 angle_coeff @angle:c-os-oh harmonic 85.0 110.50 # SOURCE3 1 angle_coeff @angle:c-os-os harmonic 84.8 110.20 # SOURCE4_SOURCE5 22 1.3187 angle_coeff @angle:c-os-p5 harmonic 83.7 122.13 # SOURCE4_SOURCE5 11 0.5685 angle_coeff @angle:c-os-sy harmonic 65.2 113.49 # SOURCE3 1 angle_coeff @angle:cx-os-cx harmonic 89.1 61.78 # SOURCE4_SOURCE5 379 0.2104 angle_coeff @angle:cx-os-n harmonic 114.4 59.99 # SOURCE3 1 angle_coeff @angle:cx-os-os harmonic 84.7 107.41 # 5/2017 2 0.8185 angle_coeff @angle:cy-os-cy harmonic 73.0 91.86 # SOURCE2_SOURCE5 16 1.0042 angle_coeff @angle:f-os-f harmonic 112.3 103.30 # SOURCE2 1 angle_coeff @angle:f-os-os harmonic 105.9 109.50 # SOURCE2 1 angle_coeff @angle:i-os-i harmonic 65.0 115.67 # SOURCE3 1 angle_coeff @angle:n1-os-n1 harmonic 111.0 117.79 # HF/6-31G* 1 angle_coeff @angle:n2-os-n2 harmonic 109.0 106.83 # SOURCE3 1 angle_coeff @angle:n2-os-s6 harmonic 84.5 111.30 # SOURCE4_SOURCE5 14 0.5651 angle_coeff @angle:n3-os-n3 harmonic 107.0 104.88 # SOURCE3 1 angle_coeff @angle:n4-os-n4 harmonic 103.7 114.68 # SOURCE3 1 angle_coeff @angle:na-os-na harmonic 104.4 109.59 # SOURCE3 1 angle_coeff @angle:na-os-ss harmonic 83.6 104.34 # SOURCE3 1 angle_coeff @angle:nc-os-nc harmonic 106.1 112.75 # SOURCE2_SOURCE5 12 0.7540 angle_coeff @angle:nc-os-ss harmonic 81.7 110.97 # SOURCE3 1 angle_coeff @angle:nd-os-nd harmonic 106.1 112.75 # SOURCE2_SOURCE5 12 0.7540 angle_coeff @angle:nd-os-ss harmonic 81.7 110.97 # SOURCE3 1 angle_coeff @angle:nh-os-nh harmonic 107.2 108.29 # SOURCE3 1 angle_coeff @angle:n-os-n harmonic 107.6 108.31 # SOURCE3 1 angle_coeff @angle:no-os-no harmonic 105.0 111.86 # SOURCE3 1 angle_coeff @angle:n-os-s6 harmonic 83.5 113.63 # SOURCE4_SOURCE5 13 0.1799 angle_coeff @angle:o-os-o harmonic 98.0 114.68 # SOURCE3 1 angle_coeff @angle:p2-os-p2 harmonic 112.4 120.02 # SOURCE3 1 angle_coeff @angle:p2-os-p5 harmonic 117.0 107.86 # SOURCE3 1 angle_coeff @angle:p3-os-p3 harmonic 105.1 121.22 # SOURCE3 1 angle_coeff @angle:p3-os-py harmonic 114.5 105.58 # SOURCE3 1 angle_coeff @angle:p5-os-p5 harmonic 106.8 126.25 # SOURCE3 1 angle_coeff @angle:s4-os-s4 harmonic 65.8 111.63 # SOURCE3 1 angle_coeff @angle:s6-os-s6 harmonic 66.4 119.07 # SOURCE3 2 0.4318 angle_coeff @angle:sh-os-sh harmonic 64.5 118.95 # SOURCE3 1 angle_coeff @angle:s-os-s harmonic 60.1 118.08 # SOURCE3 1 angle_coeff @angle:ss-os-ss harmonic 64.2 115.64 # SOURCE3 1 angle_coeff @angle:br-p2-br harmonic 50.4 108.60 # SOURCE3 1 angle_coeff @angle:br-p2-c2 harmonic 49.3 102.32 # SOURCE3 2 0.0146 angle_coeff @angle:br-p2-n2 harmonic 61.8 103.33 # SOURCE3 1 angle_coeff @angle:br-p2-o harmonic 59.9 110.87 # SOURCE3 1 angle_coeff @angle:br-p2-p2 harmonic 63.6 115.46 # SOURCE3 4 7.8622 angle_coeff @angle:br-p2-s harmonic 50.7 110.52 # SOURCE3 1 angle_coeff @angle:c1-p2-c1 harmonic 49.5 99.04 # SOURCE3 1 angle_coeff @angle:c1-p2-c2 harmonic 50.3 101.29 # SOURCE3 1 angle_coeff @angle:c1-p2-n2 harmonic 63.9 101.79 # SOURCE3 1 angle_coeff @angle:c1-p2-o harmonic 63.4 107.62 # SOURCE3 1 angle_coeff @angle:c1-p2-p2 harmonic 68.2 99.54 # SOURCE3 1 angle_coeff @angle:c1-p2-s harmonic 51.7 105.90 # SOURCE3 1 angle_coeff @angle:c2-p2-c2 harmonic 51.1 104.50 # SOURCE3 1 angle_coeff @angle:c2-p2-c3 harmonic 48.8 101.90 # SOURCE3 4 0.1132 angle_coeff @angle:c2-p2-ca harmonic 49.0 101.95 # SOURCE3 1 angle_coeff @angle:c2-p2-cl harmonic 54.3 102.72 # SOURCE3 2 angle_coeff @angle:c2-p2-f harmonic 67.8 103.47 # SOURCE3 2 0.0136 angle_coeff @angle:c2-p2-hp harmonic 37.3 97.19 # SOURCE3 3 0.0216 angle_coeff @angle:c2-p2-i harmonic 44.0 101.94 # SOURCE3 2 0.0368 angle_coeff @angle:c2-p2-n2 harmonic 66.7 99.88 # SOURCE3 1 angle_coeff @angle:c2-p2-n3 harmonic 64.9 101.80 # SOURCE3 1 angle_coeff @angle:c2-p2-n4 harmonic 60.3 98.26 # SOURCE3 6 0.1522 angle_coeff @angle:c2-p2-n harmonic 63.2 103.28 # SOURCE3 4 3.3113 angle_coeff @angle:c2-p2-na harmonic 62.6 103.99 # SOURCE3 8 1.6834 angle_coeff @angle:c2-p2-nh harmonic 63.6 105.17 # SOURCE3 8 0.8263 angle_coeff @angle:c2-p2-no harmonic 64.7 97.97 # SOURCE3 3 0.4175 angle_coeff @angle:c2-p2-o harmonic 63.8 115.16 # SOURCE3 1 angle_coeff @angle:c2-p2-oh harmonic 65.3 102.89 # SOURCE3 3 0.8191 angle_coeff @angle:c2-p2-os harmonic 66.6 102.12 # SOURCE3 4 0.8783 angle_coeff @angle:c2-p2-p2 harmonic 70.1 99.56 # SOURCE3 1 angle_coeff @angle:c2-p2-p3 harmonic 61.6 99.27 # SOURCE3 4 1.1590 angle_coeff @angle:c2-p2-p4 harmonic 61.7 96.94 # SOURCE3 1 angle_coeff @angle:c2-p2-p5 harmonic 61.5 97.61 # SOURCE3 1 angle_coeff @angle:c2-p2-s4 harmonic 48.3 95.15 # SOURCE3 1 angle_coeff @angle:c2-p2-s6 harmonic 48.4 95.51 # SOURCE3 1 angle_coeff @angle:c2-p2-s harmonic 53.3 105.53 # SOURCE3 1 angle_coeff @angle:c2-p2-sh harmonic 50.7 101.49 # SOURCE3 3 0.0057 angle_coeff @angle:c2-p2-ss harmonic 50.7 101.81 # SOURCE3 4 0.5883 angle_coeff @angle:c3-p2-c3 harmonic 47.2 99.30 # SOURCE3 1 angle_coeff @angle:c3-p2-n2 harmonic 62.2 100.82 # SOURCE3 1 angle_coeff @angle:c3-p2-o harmonic 61.6 106.72 # SOURCE3 1 angle_coeff @angle:c3-p2-os harmonic 62.5 101.34 # SOURCE3 1 angle_coeff @angle:c3-p2-p2 harmonic 66.3 100.48 # SOURCE3 1 angle_coeff @angle:c3-p2-s harmonic 50.5 105.68 # SOURCE3 1 angle_coeff @angle:ca-p2-ca harmonic 47.5 99.70 # SOURCE3 1 angle_coeff @angle:ca-p2-n2 harmonic 62.6 100.82 # SOURCE3 1 angle_coeff @angle:ca-p2-n harmonic 64.3 89.97 # SOURCE3 1 angle_coeff @angle:ca-p2-na harmonic 64.4 89.21 # SOURCE3 1 angle_coeff @angle:ca-p2-o harmonic 61.9 106.88 # SOURCE3 1 angle_coeff @angle:ca-p2-s harmonic 50.2 107.93 # SOURCE3 1 angle_coeff @angle:c-p2-c2 harmonic 49.1 97.30 # SOURCE3 1 angle_coeff @angle:c-p2-c harmonic 48.4 90.10 # SOURCE3 1 angle_coeff @angle:ce-p2-o harmonic 62.4 107.44 # SOURCE3 1 angle_coeff @angle:ce-p2-s harmonic 51.2 105.54 # SOURCE3 1 angle_coeff @angle:cf-p2-o harmonic 62.4 107.44 # SOURCE3 1 angle_coeff @angle:cf-p2-s harmonic 51.2 105.54 # SOURCE3 1 angle_coeff @angle:cl-p2-cl harmonic 58.9 108.70 # SOURCE3 1 angle_coeff @angle:cl-p2-n2 harmonic 68.4 103.38 # SOURCE3 1 angle_coeff @angle:cl-p2-o harmonic 66.7 110.57 # SOURCE3 1 angle_coeff @angle:cl-p2-p2 harmonic 73.8 103.11 # SOURCE3 1 angle_coeff @angle:cl-p2-s harmonic 55.8 110.11 # SOURCE3 1 angle_coeff @angle:f-p2-f harmonic 88.5 107.10 # SOURCE3 1 angle_coeff @angle:f-p2-n2 harmonic 86.7 103.57 # SOURCE3 1 angle_coeff @angle:f-p2-o harmonic 86.7 110.61 # SOURCE3 1 angle_coeff @angle:f-p2-p2 harmonic 90.0 103.48 # SOURCE3 1 angle_coeff @angle:f-p2-s harmonic 66.9 114.71 # SOURCE3 2 5.2794 angle_coeff @angle:hp-p2-hp harmonic 27.6 98.76 # SOURCE3 1 angle_coeff @angle:hp-p2-n1 harmonic 47.0 95.18 # SOURCE3 2 1.5708 angle_coeff @angle:hp-p2-n2 harmonic 48.5 95.54 # SOURCE3 19 4.7352 angle_coeff @angle:hp-p2-ne harmonic 48.3 100.10 # SOURCE3 14 6.1290 angle_coeff @angle:hp-p2-nf harmonic 48.3 100.10 # SOURCE3 14 angle_coeff @angle:hp-p2-o harmonic 48.1 105.58 # SOURCE3 1 angle_coeff @angle:hp-p2-p2 harmonic 47.8 101.88 # SOURCE3 27 12.9535 angle_coeff @angle:hp-p2-p4 harmonic 41.0 94.51 # SOURCE3 1 angle_coeff @angle:hp-p2-p5 harmonic 42.2 89.07 # SOURCE3 1 angle_coeff @angle:hp-p2-pe harmonic 47.0 97.25 # SOURCE3 16 8.8916 angle_coeff @angle:hp-p2-pf harmonic 47.0 97.25 # SOURCE3 16 angle_coeff @angle:hp-p2-s4 harmonic 32.5 89.99 # SOURCE3 1 angle_coeff @angle:hp-p2-s harmonic 37.4 102.52 # SOURCE3 1 angle_coeff @angle:hp-p2-s6 harmonic 33.0 88.13 # SOURCE3 1 angle_coeff @angle:i-p2-i harmonic 47.8 104.16 # SOURCE3 1 angle_coeff @angle:i-p2-n2 harmonic 55.0 101.77 # SOURCE3 1 angle_coeff @angle:i-p2-o harmonic 52.7 109.51 # SOURCE3 1 angle_coeff @angle:i-p2-p2 harmonic 60.9 102.63 # SOURCE3 1 angle_coeff @angle:i-p2-s harmonic 45.7 110.60 # SOURCE3 1 angle_coeff @angle:n1-p2-n1 harmonic 87.8 86.22 # HF/6-31G* 1 angle_coeff @angle:n2-p2-n2 harmonic 86.1 98.00 # SOURCE3 1 angle_coeff @angle:n2-p2-n3 harmonic 83.3 100.42 # SOURCE3 1 angle_coeff @angle:n2-p2-n4 harmonic 78.4 93.42 # SOURCE3 1 angle_coeff @angle:n2-p2-na harmonic 80.5 102.03 # SOURCE3 1 angle_coeff @angle:n2-p2-nh harmonic 82.5 101.87 # SOURCE3 2 0.8491 angle_coeff @angle:n2-p2-no harmonic 82.4 98.12 # SOURCE3 1 angle_coeff @angle:n2-p2-o harmonic 81.7 115.34 # SOURCE3 1 angle_coeff @angle:n2-p2-oh harmonic 80.7 109.72 # SOURCE3 1 angle_coeff @angle:n2-p2-os harmonic 85.1 102.29 # SOURCE3 1 angle_coeff @angle:n2-p2-p3 harmonic 77.5 99.51 # SOURCE3 1 angle_coeff @angle:n2-p2-p4 harmonic 75.8 101.73 # SOURCE3 1 angle_coeff @angle:n2-p2-p5 harmonic 79.0 93.68 # SOURCE3 1 angle_coeff @angle:n2-p2-s4 harmonic 60.0 97.83 # SOURCE3 1 angle_coeff @angle:n2-p2-s6 harmonic 60.1 98.14 # SOURCE3 1 angle_coeff @angle:n2-p2-s harmonic 65.5 112.94 # SOURCE3 1 angle_coeff @angle:n2-p2-sh harmonic 64.4 100.82 # SOURCE3 1 angle_coeff @angle:n2-p2-ss harmonic 64.2 101.76 # SOURCE3 1 angle_coeff @angle:n3-p2-n3 harmonic 79.4 106.30 # SOURCE3 1 angle_coeff @angle:n3-p2-o harmonic 82.9 106.83 # SOURCE3 1 angle_coeff @angle:n3-p2-p2 harmonic 87.3 100.58 # SOURCE3 1 angle_coeff @angle:n3-p2-s harmonic 66.6 105.75 # SOURCE3 1 angle_coeff @angle:n4-p2-n4 harmonic 74.8 88.80 # SOURCE3 1 angle_coeff @angle:n4-p2-o harmonic 76.3 101.36 # SOURCE3 1 angle_coeff @angle:n4-p2-p2 harmonic 82.5 96.53 # SOURCE3 1 angle_coeff @angle:n4-p2-s harmonic 61.8 104.98 # SOURCE3 1 angle_coeff @angle:na-p2-na harmonic 75.9 106.10 # SOURCE3 1 angle_coeff @angle:na-p2-o harmonic 80.1 107.46 # SOURCE3 1 angle_coeff @angle:na-p2-s harmonic 64.5 108.15 # SOURCE3 1 angle_coeff @angle:ne-p2-o harmonic 85.8 107.71 # SOURCE3 1 angle_coeff @angle:ne-p2-s harmonic 68.4 105.50 # SOURCE3 1 angle_coeff @angle:nf-p2-o harmonic 85.8 107.71 # SOURCE3 1 angle_coeff @angle:nf-p2-s harmonic 68.4 105.50 # SOURCE3 1 angle_coeff @angle:nh-p2-nh harmonic 79.9 104.00 # SOURCE3 1 angle_coeff @angle:nh-p2-o harmonic 82.1 108.11 # SOURCE3 2 0.6773 angle_coeff @angle:nh-p2-p2 harmonic 84.1 107.73 # SOURCE3 3 3.1678 angle_coeff @angle:nh-p2-s harmonic 65.3 109.62 # SOURCE3 2 1.7725 angle_coeff @angle:n-p2-n2 harmonic 82.2 98.85 # SOURCE3 1 angle_coeff @angle:n-p2-o harmonic 81.6 105.08 # SOURCE3 1 angle_coeff @angle:no-p2-no harmonic 79.4 98.20 # SOURCE3 1 angle_coeff @angle:no-p2-o harmonic 81.5 104.87 # SOURCE3 1 angle_coeff @angle:no-p2-p2 harmonic 82.5 108.57 # SOURCE3 3 8.2121 angle_coeff @angle:no-p2-s harmonic 64.4 109.06 # SOURCE3 2 5.4074 angle_coeff @angle:n-p2-p2 harmonic 85.2 102.12 # SOURCE3 1 angle_coeff @angle:n-p2-s harmonic 63.6 112.34 # SOURCE3 1 angle_coeff @angle:oh-p2-oh harmonic 83.9 100.10 # SOURCE3 1 angle_coeff @angle:oh-p2-p2 harmonic 85.1 107.82 # SOURCE3 2 2.6708 angle_coeff @angle:oh-p2-s harmonic 66.0 109.75 # SOURCE3 1 angle_coeff @angle:o-p2-o harmonic 82.8 119.96 # SOURCE3 1 angle_coeff @angle:o-p2-oh harmonic 82.7 110.46 # SOURCE3 1 angle_coeff @angle:o-p2-os harmonic 85.1 108.81 # SOURCE3 1 angle_coeff @angle:o-p2-p2 harmonic 84.9 114.23 # SOURCE3 1 angle_coeff @angle:o-p2-p3 harmonic 75.4 106.69 # SOURCE3 1 angle_coeff @angle:o-p2-p4 harmonic 75.3 104.37 # SOURCE3 1 angle_coeff @angle:o-p2-p5 harmonic 75.2 104.49 # SOURCE3 1 angle_coeff @angle:o-p2-pe harmonic 72.7 145.96 # SOURCE3 1 angle_coeff @angle:o-p2-pf harmonic 72.7 145.96 # SOURCE3 1 angle_coeff @angle:o-p2-s4 harmonic 57.8 106.59 # SOURCE3 1 angle_coeff @angle:o-p2-s6 harmonic 58.5 105.04 # SOURCE3 1 angle_coeff @angle:o-p2-s harmonic 65.6 117.42 # SOURCE3 1 angle_coeff @angle:o-p2-sh harmonic 62.6 109.60 # SOURCE3 1 angle_coeff @angle:os-p2-os harmonic 87.7 98.30 # SOURCE3 1 angle_coeff @angle:os-p2-p2 harmonic 88.9 101.46 # SOURCE3 1 angle_coeff @angle:o-p2-ss harmonic 62.7 109.60 # SOURCE3 1 angle_coeff @angle:os-p2-s harmonic 67.3 108.47 # SOURCE3 3 1.7065 angle_coeff @angle:p2-p2-n2 harmonic 90.1 97.40 # SOURCE3 1 angle_coeff @angle:p2-p2-p3 harmonic 83.1 101.73 # SOURCE3 1 angle_coeff @angle:p2-p2-p4 harmonic 82.2 101.98 # SOURCE3 1 angle_coeff @angle:p2-p2-p5 harmonic 83.3 99.33 # SOURCE3 1 angle_coeff @angle:p2-p2-s4 harmonic 65.9 95.73 # SOURCE3 1 angle_coeff @angle:p2-p2-s6 harmonic 66.0 95.95 # SOURCE3 1 angle_coeff @angle:p2-p2-s harmonic 69.7 111.28 # SOURCE3 1 angle_coeff @angle:p2-p2-sh harmonic 64.9 113.94 # SOURCE3 3 8.5009 angle_coeff @angle:p3-p2-p3 harmonic 77.6 101.00 # SOURCE3 1 angle_coeff @angle:p3-p2-s harmonic 61.5 113.28 # SOURCE3 2 6.7035 angle_coeff @angle:p4-p2-s harmonic 63.6 103.89 # SOURCE3 1 angle_coeff @angle:p5-p2-p5 harmonic 81.5 89.40 # SOURCE3 1 angle_coeff @angle:p5-p2-s harmonic 64.4 101.21 # SOURCE3 1 angle_coeff @angle:pe-p2-s harmonic 69.6 106.35 # SOURCE3 1 angle_coeff @angle:pf-p2-s harmonic 69.6 106.35 # SOURCE3 1 angle_coeff @angle:s4-p2-s4 harmonic 50.4 85.30 # SOURCE3 1 angle_coeff @angle:s6-p2-s6 harmonic 47.2 98.20 # SOURCE3 1 angle_coeff @angle:sh-p2-sh harmonic 52.1 98.50 # SOURCE3 1 angle_coeff @angle:s-p2-s harmonic 55.7 106.60 # SOURCE3 1 angle_coeff @angle:s-p2-s4 harmonic 49.1 105.29 # SOURCE3 1 angle_coeff @angle:s-p2-s6 harmonic 48.8 106.93 # SOURCE3 1 angle_coeff @angle:s-p2-sh harmonic 51.5 110.73 # SOURCE3 2 0.0232 angle_coeff @angle:s-p2-ss harmonic 50.8 114.14 # SOURCE3 4 5.9223 angle_coeff @angle:ss-p2-ss harmonic 52.4 97.90 # SOURCE3 1 angle_coeff @angle:br-p3-br harmonic 51.1 103.54 # SOURCE3 1 angle_coeff @angle:br-p3-hp harmonic 33.0 96.36 # SOURCE3 4 0.6701 angle_coeff @angle:c1-p3-c1 harmonic 48.6 100.50 # SOURCE3 1 angle_coeff @angle:c1-p3-f harmonic 66.3 96.90 # SOURCE2 1 angle_coeff @angle:c1-p3-hp harmonic 34.8 97.67 # SOURCE3 2 angle_coeff @angle:c2-p3-c2 harmonic 47.1 101.77 # SOURCE3 3 angle_coeff @angle:c2-p3-hp harmonic 34.1 97.85 # SOURCE3 4 angle_coeff @angle:c3-p3-c3 harmonic 47.1 99.35 # SOURCE3_SOURCE5 108 0.9814 angle_coeff @angle:c3-p3-ca harmonic 46.9 101.94 # SOURCE3 2 angle_coeff @angle:c3-p3-cl harmonic 54.3 99.89 # SOURCE3 1 angle_coeff @angle:c3-p3-f harmonic 64.4 97.80 # SOURCE2 1 angle_coeff @angle:c3-p3-hp harmonic 33.8 97.48 # SOURCE3_SOURCE5 20 0.3444 angle_coeff @angle:c3-p3-n2 harmonic 61.3 96.55 # SOURCE3 2 angle_coeff @angle:c3-p3-n3 harmonic 60.3 101.41 # SOURCE3_SOURCE5 22 1.5604 angle_coeff @angle:c3-p3-n4 harmonic 59.4 96.94 # SOURCE3 6 0.4815 angle_coeff @angle:c3-p3-n harmonic 59.6 101.77 # SOURCE3 12 2.4449 angle_coeff @angle:c3-p3-na harmonic 60.2 100.17 # SOURCE3 4 0.0554 angle_coeff @angle:c3-p3-nh harmonic 59.4 104.50 # SOURCE3 2 angle_coeff @angle:c3-p3-no harmonic 59.9 96.98 # SOURCE3 2 angle_coeff @angle:c3-p3-o harmonic 60.0 111.67 # SOURCE3 28 5.3387 angle_coeff @angle:c3-p3-oh harmonic 62.0 98.21 # SOURCE3 2 angle_coeff @angle:c3-p3-os harmonic 61.7 99.53 # SOURCE3 3 1.7678 angle_coeff @angle:c3-p3-p3 harmonic 58.6 99.88 # SOURCE3_SOURCE5 26 1.6230 angle_coeff @angle:c3-p3-p5 harmonic 58.3 100.90 # SOURCE3 10 2.7070 angle_coeff @angle:c3-p3-s4 harmonic 47.8 98.88 # SOURCE3 8 6.2235 angle_coeff @angle:c3-p3-s6 harmonic 47.4 101.18 # SOURCE3 12 6.4536 angle_coeff @angle:c3-p3-sh harmonic 47.1 98.71 # SOURCE3 2 angle_coeff @angle:c3-p3-ss harmonic 47.1 99.37 # SOURCE3 2 angle_coeff @angle:ca-p3-ca harmonic 47.8 99.86 # SOURCE3 1 angle_coeff @angle:ca-p3-hp harmonic 34.3 97.50 # SOURCE3 2 angle_coeff @angle:c-p3-c3 harmonic 47.3 97.06 # SOURCE3 3 1.1490 angle_coeff @angle:c-p3-c harmonic 46.1 100.90 # SOURCE3 1 angle_coeff @angle:c-p3-hp harmonic 33.6 96.55 # SOURCE3 6 0.5223 angle_coeff @angle:cl-p3-cl harmonic 62.4 102.82 # SOURCE3 1 angle_coeff @angle:cl-p3-f harmonic 72.8 99.20 # SOURCE2 1 angle_coeff @angle:cl-p3-hp harmonic 38.3 96.30 # SOURCE3 3 0.6203 angle_coeff @angle:c-p3-os harmonic 67.6 81.32 # SOURCE3 1 angle_coeff @angle:cx-p3-hp harmonic 34.0 95.20 # SOURCE2 1 angle_coeff @angle:f-p3-f harmonic 90.4 97.40 # SOURCE2 8 1.6636 angle_coeff @angle:f-p3-hp harmonic 48.7 96.41 # SOURCE3 2 angle_coeff @angle:f-p3-n3 harmonic 83.3 100.60 # SOURCE2 1 angle_coeff @angle:f-p3-os harmonic 85.5 99.23 # SOURCE2_SOURCE5 5 0.5316 angle_coeff @angle:f-p3-p3 harmonic 77.7 97.20 # SOURCE2 1 angle_coeff @angle:hp-p3-hp harmonic 26.6 95.22 # SOURCE3_SOURCE5 51 2.1059 angle_coeff @angle:hp-p3-i harmonic 29.8 96.19 # SOURCE3 4 0.6454 angle_coeff @angle:hp-p3-n1 harmonic 47.2 92.98 # HF/6-31G* 1 angle_coeff @angle:hp-p3-n2 harmonic 43.9 98.28 # SOURCE3 10 1.8860 angle_coeff @angle:hp-p3-n3 harmonic 45.5 94.46 # SOURCE3 2 angle_coeff @angle:hp-p3-n4 harmonic 42.8 93.21 # SOURCE3 2 angle_coeff @angle:hp-p3-n harmonic 44.5 95.15 # SOURCE3 2 angle_coeff @angle:hp-p3-na harmonic 44.2 97.27 # SOURCE3 12 0.9318 angle_coeff @angle:hp-p3-nh harmonic 45.6 94.10 # SOURCE3 2 angle_coeff @angle:hp-p3-no harmonic 43.6 93.06 # SOURCE3 2 angle_coeff @angle:hp-p3-o harmonic 48.1 101.02 # SOURCE3 2 angle_coeff @angle:hp-p3-oh harmonic 46.2 95.95 # SOURCE3 2 angle_coeff @angle:hp-p3-os harmonic 45.9 97.35 # SOURCE3 6 2.8326 angle_coeff @angle:hp-p3-p2 harmonic 40.6 99.11 # SOURCE3 16 4.3022 angle_coeff @angle:hp-p3-p3 harmonic 40.2 95.52 # SOURCE3 4 0.0844 angle_coeff @angle:hp-p3-p4 harmonic 40.0 95.95 # SOURCE3 6 0.0489 angle_coeff @angle:hp-p3-p5 harmonic 40.2 95.54 # SOURCE3 2 angle_coeff @angle:hp-p3-s4 harmonic 33.2 95.49 # SOURCE3 2 angle_coeff @angle:hp-p3-s6 harmonic 33.8 92.95 # SOURCE3 2 angle_coeff @angle:hp-p3-sh harmonic 32.7 94.21 # SOURCE3 2 angle_coeff @angle:hp-p3-ss harmonic 32.8 94.61 # SOURCE3 2 angle_coeff @angle:i-p3-i harmonic 49.0 105.25 # SOURCE3 1 angle_coeff @angle:n1-p3-n1 harmonic 86.7 90.44 # HF/6-31G* 1 angle_coeff @angle:n2-p3-n2 harmonic 76.2 103.46 # SOURCE3 1 angle_coeff @angle:n3-p3-n3 harmonic 74.1 113.80 # SOURCE3 1 angle_coeff @angle:n3-p3-o harmonic 80.8 107.10 # SOURCE3 4 angle_coeff @angle:n3-p3-oh harmonic 80.9 98.36 # SOURCE3 1 angle_coeff @angle:n4-p3-n4 harmonic 72.6 100.53 # SOURCE3 1 angle_coeff @angle:na-p3-na harmonic 75.3 106.22 # SOURCE3 1 angle_coeff @angle:nh-p3-nh harmonic 75.7 109.11 # SOURCE3 1 angle_coeff @angle:n-p3-n harmonic 75.6 104.58 # SOURCE3 1 angle_coeff @angle:n-p3-o harmonic 80.3 104.99 # SOURCE3 4 angle_coeff @angle:no-p3-no harmonic 74.8 98.33 # SOURCE3 1 angle_coeff @angle:oh-p3-oh harmonic 79.8 104.48 # SOURCE3 1 angle_coeff @angle:o-p3-o harmonic 81.7 122.18 # SOURCE3 2 7.8556 angle_coeff @angle:o-p3-p3 harmonic 70.1 116.74 # SOURCE3 14 0.7525 angle_coeff @angle:o-p3-p5 harmonic 73.1 107.62 # SOURCE3 4 angle_coeff @angle:o-p3-s4 harmonic 59.3 110.70 # SOURCE3 4 0.7259 angle_coeff @angle:o-p3-s6 harmonic 60.6 106.66 # SOURCE3 6 3.4017 angle_coeff @angle:os-p3-os harmonic 81.8 99.76 # SOURCE3_SOURCE5 8 1.2613 angle_coeff @angle:p2-p3-p2 harmonic 76.7 103.58 # SOURCE3 1 angle_coeff @angle:p3-p3-p3 harmonic 73.9 105.31 # SOURCE3 4 3.5864 angle_coeff @angle:p4-p3-p4 harmonic 76.1 99.09 # SOURCE3 1 angle_coeff @angle:p5-p3-p5 harmonic 76.2 99.10 # SOURCE3 1 angle_coeff @angle:s4-p3-s4 harmonic 49.3 98.26 # SOURCE3 1 angle_coeff @angle:s6-p3-s6 harmonic 49.6 97.78 # SOURCE3 1 angle_coeff @angle:sh-p3-sh harmonic 46.1 107.58 # SOURCE3 1 angle_coeff @angle:s-p3-s harmonic 43.0 131.32 # SOURCE3 1 angle_coeff @angle:ss-p3-ss harmonic 46.0 109.24 # SOURCE3 1 angle_coeff @angle:br-p4-br harmonic 50.9 110.41 # SOURCE3 1 angle_coeff @angle:br-p4-o harmonic 57.5 124.80 # SOURCE3 1 angle_coeff @angle:c2-p4-c2 harmonic 46.9 104.21 # SOURCE3 1 angle_coeff @angle:c2-p4-hp harmonic 34.2 99.50 # SOURCE3 2 angle_coeff @angle:c2-p4-o harmonic 60.5 113.59 # SOURCE3 1 angle_coeff @angle:c3-p4-c3 harmonic 46.8 102.55 # SOURCE3 4 0.0192 angle_coeff @angle:c3-p4-n2 harmonic 60.2 103.17 # SOURCE3 1 angle_coeff @angle:c3-p4-n3 harmonic 60.9 102.37 # SOURCE3 1 angle_coeff @angle:c3-p4-n4 harmonic 57.9 99.57 # SOURCE3 1 angle_coeff @angle:c3-p4-n harmonic 60.1 103.26 # SOURCE3 1 angle_coeff @angle:c3-p4-na harmonic 58.4 117.67 # SOURCE3 5 19.0404 angle_coeff @angle:c3-p4-nh harmonic 60.6 102.79 # SOURCE3 1 angle_coeff @angle:c3-p4-no harmonic 59.0 99.80 # SOURCE3 3 0.2151 angle_coeff @angle:c3-p4-o harmonic 59.6 115.67 # SOURCE3_SOURCE5 41 1.9882 angle_coeff @angle:c3-p4-oh harmonic 62.8 98.56 # SOURCE3 2 0.4558 angle_coeff @angle:c3-p4-os harmonic 63.1 98.01 # SOURCE3 2 0.0931 angle_coeff @angle:c3-p4-p2 harmonic 56.8 109.27 # SOURCE3 1 angle_coeff @angle:c3-p4-p3 harmonic 57.7 103.53 # SOURCE3 1 angle_coeff @angle:c3-p4-p4 harmonic 61.5 102.12 # SOURCE3 1 angle_coeff @angle:c3-p4-p5 harmonic 57.1 104.15 # SOURCE3 1 angle_coeff @angle:c3-p4-sh harmonic 47.2 100.17 # SOURCE3 2 0.0815 angle_coeff @angle:c3-p4-ss harmonic 47.1 101.19 # SOURCE3 1 angle_coeff @angle:ca-p4-ca harmonic 46.5 107.77 # SOURCE3 1 angle_coeff @angle:ca-p4-o harmonic 61.4 111.64 # SOURCE3 1 angle_coeff @angle:cl-p4-cl harmonic 62.2 103.51 # SOURCE3 1 angle_coeff @angle:cl-p4-o harmonic 66.8 116.53 # SOURCE3 2 angle_coeff @angle:hp-p4-hp harmonic 27.3 99.21 # SOURCE3 4 6.4572 angle_coeff @angle:hp-p4-n1 harmonic 45.7 99.91 # HF/6-31G* 1 angle_coeff @angle:hp-p4-o harmonic 47.2 109.35 # SOURCE3 6 10.8284 angle_coeff @angle:hp-p4-p3 harmonic 39.3 98.96 # SOURCE3 4 angle_coeff @angle:hp-p4-s harmonic 30.0 110.24 # SOURCE3 4 4.1081 angle_coeff @angle:i-p4-i harmonic 51.6 113.22 # SOURCE3 2 6.7916 angle_coeff @angle:i-p4-o harmonic 59.6 110.22 # SOURCE3 4 9.7726 angle_coeff @angle:n1-p4-n1 harmonic 81.2 100.61 # HF/6-31G* 1 angle_coeff @angle:n1-p4-o harmonic 79.8 114.59 # HF/6-31G* 1 angle_coeff @angle:n2-p4-n2 harmonic 78.4 102.54 # SOURCE3 1 angle_coeff @angle:n2-p4-o harmonic 76.6 120.28 # SOURCE3 1 angle_coeff @angle:n3-p4-o harmonic 79.7 113.27 # SOURCE3 1 angle_coeff @angle:n4-p4-o harmonic 74.2 107.61 # SOURCE3 1 angle_coeff @angle:na-p4-o harmonic 84.7 110.60 # SOURCE3 5 1.3133 angle_coeff @angle:nh-p4-nh harmonic 82.1 95.30 # SOURCE3 1 angle_coeff @angle:nh-p4-o harmonic 78.6 115.86 # SOURCE3 3 3.2712 angle_coeff @angle:n-p4-o harmonic 77.0 117.99 # SOURCE3 1 angle_coeff @angle:no-p4-o harmonic 74.0 114.69 # SOURCE3 3 0.1070 angle_coeff @angle:oh-p4-oh harmonic 85.2 95.71 # SOURCE3 1 angle_coeff @angle:o-p4-o harmonic 84.0 117.22 # SOURCE3 6 2.7792 angle_coeff @angle:o-p4-oh harmonic 80.0 117.39 # SOURCE3 4 1.0083 angle_coeff @angle:o-p4-os harmonic 80.4 116.67 # SOURCE3 4 0.6923 angle_coeff @angle:o-p4-p2 harmonic 69.9 121.35 # SOURCE3 1 angle_coeff @angle:o-p4-p3 harmonic 70.9 114.00 # SOURCE3 3 0.6663 angle_coeff @angle:o-p4-p4 harmonic 75.9 116.43 # SOURCE3 1 angle_coeff @angle:o-p4-p5 harmonic 71.6 109.76 # SOURCE3 1 angle_coeff @angle:o-p4-s4 harmonic 54.9 112.19 # SOURCE3 1 angle_coeff @angle:o-p4-s6 harmonic 54.0 113.89 # SOURCE3 1 angle_coeff @angle:o-p4-s harmonic 57.3 112.78 # SOURCE3 2 angle_coeff @angle:o-p4-sh harmonic 56.7 118.09 # SOURCE3 1 angle_coeff @angle:os-p4-os harmonic 83.5 100.34 # SOURCE3 1 angle_coeff @angle:o-p4-ss harmonic 57.5 116.14 # SOURCE3 4 1.0636 angle_coeff @angle:p2-p4-p2 harmonic 73.2 110.71 # SOURCE3 1 angle_coeff @angle:p3-p4-p3 harmonic 70.7 114.98 # SOURCE3 1 angle_coeff @angle:p4-p4-p4 harmonic 79.7 107.38 # SOURCE3 1 angle_coeff @angle:p5-p4-p5 harmonic 72.3 107.78 # SOURCE3 1 angle_coeff @angle:s4-p4-s4 harmonic 46.2 96.24 # SOURCE3 1 angle_coeff @angle:s6-p4-s6 harmonic 44.4 102.36 # SOURCE3 1 angle_coeff @angle:sh-p4-sh harmonic 48.5 98.81 # SOURCE3 1 angle_coeff @angle:s-p4-s harmonic 46.1 106.30 # SOURCE3 2 25.0119 angle_coeff @angle:ss-p4-ss harmonic 47.4 104.41 # SOURCE3 1 angle_coeff @angle:br-p5-br harmonic 52.0 103.38 # SOURCE3 1 angle_coeff @angle:br-p5-o harmonic 59.3 114.65 # SOURCE3 3 1.0910 angle_coeff @angle:br-p5-oh harmonic 62.2 102.92 # SOURCE3 4 0.5468 angle_coeff @angle:c1-p5-c1 harmonic 49.1 102.89 # SOURCE3 1 angle_coeff @angle:c1-p5-o harmonic 61.8 115.77 # SOURCE3 2 angle_coeff @angle:c1-p5-oh harmonic 63.8 102.79 # SOURCE3 2 angle_coeff @angle:c2-p5-c2 harmonic 45.4 106.56 # SOURCE3 1 angle_coeff @angle:c2-p5-o harmonic 60.8 109.52 # SOURCE4_SOURCE5 15 2.0293 angle_coeff @angle:c2-p5-oh harmonic 61.7 101.69 # SOURCE3 1 angle_coeff @angle:c2-p5-os harmonic 63.1 97.12 # SOURCE3_SOURCE5 6 0.9178 angle_coeff @angle:c3-p5-c3 harmonic 46.1 106.00 # SOURCE3_SOURCE5 107 1.6965 angle_coeff @angle:c3-p5-hp harmonic 33.1 103.26 # SOURCE4_SOURCE5 20 1.3795 angle_coeff @angle:c3-p5-n3 harmonic 60.6 104.40 # SOURCE3_SOURCE5 10 1.8148 angle_coeff @angle:c3-p5-o harmonic 60.5 112.50 # SOURCE3 23 4.4203 angle_coeff @angle:c3-p5-oh harmonic 61.9 102.69 # SOURCE3_SOURCE5 389 1.5370 angle_coeff @angle:c3-p5-os harmonic 62.5 100.77 # SOURCE4 51 2.0928 angle_coeff @angle:c3-p5-p4 harmonic 56.5 106.27 # SOURCE3 1 angle_coeff @angle:c3-p5-s harmonic 46.7 114.40 # SOURCE3_SOURCE5 36 1.0844 angle_coeff @angle:c3-p5-ss harmonic 45.9 105.94 # SOURCE3_SOURCE5 24 1.6358 angle_coeff @angle:ca-p5-ca harmonic 46.8 107.90 # SOURCE3_SOURCE5 5 0.5519 angle_coeff @angle:ca-p5-o harmonic 61.3 113.98 # SOURCE3 1 angle_coeff @angle:ca-p5-oh harmonic 63.2 101.77 # SOURCE3 1 angle_coeff @angle:ca-p5-os harmonic 62.6 103.75 # SOURCE3 1 angle_coeff @angle:c-p5-c harmonic 45.4 104.16 # SOURCE3 1 angle_coeff @angle:cl-p5-cl harmonic 62.2 103.70 # SOURCE2 1 angle_coeff @angle:cl-p5-o harmonic 68.0 112.65 # SOURCE3_SOURCE5 7 1.0635 angle_coeff @angle:cl-p5-oh harmonic 70.3 102.44 # SOURCE3 2 angle_coeff @angle:c-p5-o harmonic 61.0 107.10 # SOURCE4_SOURCE5 37 0.4646 angle_coeff @angle:c-p5-oh harmonic 61.1 102.12 # SOURCE3 1 angle_coeff @angle:f-p5-f harmonic 92.4 92.22 # SOURCE2_SOURCE5 19 1.3661 angle_coeff @angle:f-p5-o harmonic 85.1 112.07 # SOURCE4_SOURCE5 15 0.5195 angle_coeff @angle:f-p5-oh harmonic 85.8 101.98 # SOURCE3 2 angle_coeff @angle:f-p5-os harmonic 85.7 102.27 # SOURCE4_SOURCE5 16 1.0230 angle_coeff @angle:f-p5-s harmonic 61.6 117.40 # SOURCE2 1 angle_coeff @angle:hp-p5-hp harmonic 25.8 100.55 # SOURCE3_SOURCE5 11 0.5508 angle_coeff @angle:hp-p5-n1 harmonic 46.9 101.32 # HF/6-31G* 1 angle_coeff @angle:hp-p5-o harmonic 45.4 115.08 # SOURCE3_SOURCE5 27 1.7749 angle_coeff @angle:hp-p5-oh harmonic 46.0 101.57 # SOURCE3_SOURCE5 16 1.3736 angle_coeff @angle:hp-p5-s harmonic 31.9 119.20 # SOURCE2 1 angle_coeff @angle:i-p5-i harmonic 48.0 107.17 # SOURCE3 1 angle_coeff @angle:i-p5-o harmonic 52.1 115.93 # SOURCE3 3 0.0415 angle_coeff @angle:i-p5-oh harmonic 56.0 102.26 # SOURCE3 4 1.9577 angle_coeff @angle:n1-p5-n1 harmonic 86.4 101.55 # HF/6-31G* 1 angle_coeff @angle:n1-p5-o harmonic 83.8 113.78 # HF/6-31G* 1 angle_coeff @angle:n2-p5-n2 harmonic 83.0 106.34 # SOURCE3 1 angle_coeff @angle:n2-p5-o harmonic 83.0 113.53 # SOURCE3 1 angle_coeff @angle:n2-p5-oh harmonic 84.1 102.40 # SOURCE3 1 angle_coeff @angle:n3-p5-n3 harmonic 80.6 103.37 # SOURCE4 47 2.1009 angle_coeff @angle:n3-p5-nh harmonic 80.4 103.84 # SOURCE4_SOURCE5 11 1.8670 angle_coeff @angle:n3-p5-o harmonic 80.4 114.64 # SOURCE4 76 2.2728 angle_coeff @angle:n3-p5-oh harmonic 81.2 104.99 # SOURCE3_SOURCE5 18 0.6974 angle_coeff @angle:n3-p5-os harmonic 82.3 102.23 # SOURCE4_SOURCE5 90 2.1717 angle_coeff @angle:n3-p5-s harmonic 60.1 116.56 # SOURCE4_SOURCE5 28 0.9342 angle_coeff @angle:n4-p5-n4 harmonic 73.9 102.20 # SOURCE3 1 angle_coeff @angle:n4-p5-o harmonic 77.1 109.78 # SOURCE3 5 2.7519 angle_coeff @angle:n4-p5-oh harmonic 79.4 98.48 # SOURCE3 6 0.4104 angle_coeff @angle:n4-p5-os harmonic 81.0 94.55 # SOURCE3 2 angle_coeff @angle:na-p5-na harmonic 76.5 108.57 # SOURCE3 1 angle_coeff @angle:na-p5-o harmonic 79.4 113.43 # SOURCE3 11 0.8968 angle_coeff @angle:na-p5-oh harmonic 81.2 102.07 # SOURCE3 16 1.4144 angle_coeff @angle:na-p5-os harmonic 80.8 103.06 # SOURCE3 4 0.7463 angle_coeff @angle:nh-p5-nh harmonic 82.1 99.51 # SOURCE3 1 angle_coeff @angle:nh-p5-o harmonic 80.3 114.86 # SOURCE3_SOURCE5 11 1.6006 angle_coeff @angle:nh-p5-oh harmonic 82.0 102.91 # SOURCE3_SOURCE5 6 0.9034 angle_coeff @angle:nh-p5-os harmonic 81.1 105.20 # SOURCE3_SOURCE5 6 2.0688 angle_coeff @angle:n-p5-n3 harmonic 79.1 104.31 # SOURCE4_SOURCE5 28 1.2397 angle_coeff @angle:n-p5-n harmonic 78.5 103.09 # SOURCE3 1 angle_coeff @angle:n-p5-o harmonic 79.8 112.18 # SOURCE4_SOURCE5 14 1.5068 angle_coeff @angle:n-p5-oh harmonic 81.0 102.44 # SOURCE3 4 0.0999 angle_coeff @angle:no-p5-no harmonic 76.3 95.68 # SOURCE3 1 angle_coeff @angle:no-p5-o harmonic 75.9 112.75 # SOURCE3 4 3.3684 angle_coeff @angle:no-p5-oh harmonic 78.2 101.35 # SOURCE3 2 angle_coeff @angle:no-p5-os harmonic 78.0 101.70 # SOURCE3 4 0.0565 angle_coeff @angle:n-p5-os harmonic 81.8 100.48 # SOURCE3 2 angle_coeff @angle:oh-p5-oh harmonic 83.6 102.69 # SOURCE3_SOURCE5 359 1.1644 angle_coeff @angle:oh-p5-os harmonic 83.9 101.94 # SOURCE3_SOURCE5 591 1.1251 angle_coeff @angle:oh-p5-p2 harmonic 75.1 103.53 # SOURCE3 1 angle_coeff @angle:oh-p5-p3 harmonic 74.0 103.83 # SOURCE3 13 0.4303 angle_coeff @angle:oh-p5-p4 harmonic 74.0 101.79 # SOURCE3 1 angle_coeff @angle:oh-p5-p5 harmonic 80.1 100.45 # SOURCE3 1 angle_coeff @angle:oh-p5-s4 harmonic 61.9 103.24 # SOURCE3 1 angle_coeff @angle:oh-p5-s6 harmonic 62.4 101.48 # SOURCE3 1 angle_coeff @angle:oh-p5-s harmonic 62.1 111.30 # SOURCE3_SOURCE5 8 1.1112 angle_coeff @angle:oh-p5-sh harmonic 61.4 101.41 # SOURCE3 2 angle_coeff @angle:oh-p5-ss harmonic 59.8 104.09 # SOURCE3_SOURCE5 23 1.4682 angle_coeff @angle:o-p5-o harmonic 85.5 115.80 # SOURCE3 17 5.7902 angle_coeff @angle:o-p5-oh harmonic 81.9 115.21 # SOURCE4_SOURCE5 1716 1.3221 angle_coeff @angle:o-p5-os harmonic 81.8 115.46 # SOURCE3_SOURCE5 843 2.3835 angle_coeff @angle:o-p5-p2 harmonic 71.9 114.60 # SOURCE3 1 angle_coeff @angle:o-p5-p3 harmonic 70.6 115.48 # SOURCE3 9 2.1084 angle_coeff @angle:o-p5-p4 harmonic 70.1 114.66 # SOURCE3 1 angle_coeff @angle:o-p5-p5 harmonic 76.4 113.44 # SOURCE3 1 angle_coeff @angle:o-p5-s4 harmonic 60.7 110.23 # SOURCE3 1 angle_coeff @angle:o-p5-s6 harmonic 60.3 111.75 # SOURCE3 1 angle_coeff @angle:o-p5-s harmonic 61.7 116.94 # SOURCE3 3 2.9506 angle_coeff @angle:o-p5-sh harmonic 58.5 114.56 # SOURCE3 3 1.7645 angle_coeff @angle:os-p5-os harmonic 83.9 101.84 # SOURCE4_SOURCE5 608 1.9896 angle_coeff @angle:os-p5-p3 harmonic 74.1 103.67 # SOURCE3 2 angle_coeff @angle:os-p5-p5 harmonic 78.5 104.48 # SOURCE3 1 angle_coeff @angle:os-p5-s4 harmonic 62.1 102.52 # SOURCE3 1 angle_coeff @angle:os-p5-s6 harmonic 62.3 101.89 # SOURCE3 1 angle_coeff @angle:o-p5-ss harmonic 57.6 114.34 # SOURCE3_SOURCE5 37 1.7416 angle_coeff @angle:os-p5-s harmonic 60.5 117.13 # SOURCE4_SOURCE5 200 0.8203 angle_coeff @angle:os-p5-sh harmonic 61.3 102.05 # SOURCE3_SOURCE5 7 0.5915 angle_coeff @angle:os-p5-ss harmonic 60.3 102.48 # SOURCE4_SOURCE5 70 1.4633 angle_coeff @angle:p2-p5-p2 harmonic 74.4 107.14 # SOURCE3 1 angle_coeff @angle:p3-p5-p3 harmonic 74.0 105.23 # SOURCE3 3 5.1024 angle_coeff @angle:p4-p5-p4 harmonic 74.5 101.62 # SOURCE3 1 angle_coeff @angle:p5-p5-p5 harmonic 77.0 112.72 # SOURCE3 1 angle_coeff @angle:s6-p5-s6 harmonic 48.7 105.18 # SOURCE3 1 angle_coeff @angle:sh-p5-sh harmonic 47.9 104.56 # SOURCE3 1 angle_coeff @angle:sh-p5-ss harmonic 46.9 107.13 # SOURCE3 1 angle_coeff @angle:s-p5-s harmonic 49.3 114.13 # SOURCE3 1 angle_coeff @angle:ss-p5-ss harmonic 46.0 109.61 # SOURCE3 1 angle_coeff @angle:cd-pc-n harmonic 66.0 90.80 # SOURCE3 3 2.3423 angle_coeff @angle:cd-pc-na harmonic 66.4 90.18 # SOURCE3 81 2.7619 angle_coeff @angle:cc-pd-n harmonic 66.0 90.80 # SOURCE3 3 angle_coeff @angle:cc-pd-na harmonic 66.4 90.18 # SOURCE3 81 angle_coeff @angle:c2-pe-ca harmonic 49.1 101.44 # SOURCE3 3 0.7177 angle_coeff @angle:c2-pe-ce harmonic 48.9 103.01 # SOURCE3 4 1.4470 angle_coeff @angle:c2-pe-cg harmonic 51.6 104.03 # SOURCE3 3 3.8740 angle_coeff @angle:c2-pe-n2 harmonic 69.4 94.14 # SOURCE3 1 angle_coeff @angle:c2-pe-ne harmonic 64.7 98.70 # SOURCE3 12 5.3383 angle_coeff @angle:c2-pe-o harmonic 63.1 115.16 # SOURCE3 2 0.0149 angle_coeff @angle:c2-pe-p2 harmonic 65.2 107.82 # SOURCE3 1 angle_coeff @angle:c2-pe-pe harmonic 61.7 102.99 # SOURCE3 9 8.2860 angle_coeff @angle:c2-pe-px harmonic 65.4 97.37 # SOURCE3 4 0.6655 angle_coeff @angle:c2-pe-py harmonic 65.2 96.71 # SOURCE3 4 1.2755 angle_coeff @angle:c2-pe-s harmonic 51.9 111.16 # SOURCE3 2 angle_coeff @angle:c2-pe-sx harmonic 48.6 95.11 # SOURCE3 4 0.2676 angle_coeff @angle:c2-pe-sy harmonic 47.7 95.56 # SOURCE3 2 0.0462 angle_coeff @angle:ca-pe-n2 harmonic 63.3 102.03 # SOURCE3 1 angle_coeff @angle:ca-pe-o harmonic 62.0 106.88 # SOURCE3 2 0.0018 angle_coeff @angle:ca-pe-p2 harmonic 65.2 100.79 # SOURCE3 1 angle_coeff @angle:ca-pe-pf harmonic 62.0 99.70 # SOURCE3 2 angle_coeff @angle:ca-pe-s harmonic 50.6 107.93 # SOURCE3 1 angle_coeff @angle:c-pe-c2 harmonic 48.8 97.30 # SOURCE3 3 0.0335 angle_coeff @angle:ce-pe-n2 harmonic 64.0 100.55 # SOURCE3 1 angle_coeff @angle:ce-pe-o harmonic 62.1 107.44 # SOURCE3 1 angle_coeff @angle:ce-pe-p2 harmonic 65.8 99.56 # SOURCE3 1 angle_coeff @angle:ce-pe-s harmonic 51.3 105.54 # SOURCE3 1 angle_coeff @angle:cg-pe-n2 harmonic 68.4 101.79 # SOURCE3 1 angle_coeff @angle:cg-pe-o harmonic 66.9 107.62 # SOURCE3 1 angle_coeff @angle:cg-pe-p2 harmonic 67.2 104.68 # SOURCE3 2 5.1435 angle_coeff @angle:cg-pe-s harmonic 53.4 108.60 # SOURCE3 4 2.6981 angle_coeff @angle:n2-pe-n2 harmonic 85.4 108.14 # SOURCE3 1 angle_coeff @angle:n2-pe-ne harmonic 81.0 106.80 # SOURCE3 6 4.5981 angle_coeff @angle:n2-pe-o harmonic 83.2 115.39 # SOURCE3 1 angle_coeff @angle:n2-pe-p2 harmonic 82.7 111.60 # SOURCE3 1 angle_coeff @angle:n2-pe-pe harmonic 76.2 109.40 # SOURCE3 1 angle_coeff @angle:n2-pe-px harmonic 78.7 110.30 # SOURCE3 3 6.0548 angle_coeff @angle:n2-pe-py harmonic 84.7 93.68 # SOURCE3 1 angle_coeff @angle:n2-pe-s harmonic 66.2 114.84 # SOURCE3 3 3.6512 angle_coeff @angle:n2-pe-sx harmonic 60.8 97.83 # SOURCE3 1 angle_coeff @angle:n2-pe-sy harmonic 59.6 98.14 # SOURCE3 1 angle_coeff @angle:ne-pe-o harmonic 80.0 110.24 # SOURCE3 3 3.8478 angle_coeff @angle:ne-pe-p2 harmonic 82.5 104.48 # SOURCE3 2 7.1207 angle_coeff @angle:ne-pe-s harmonic 65.1 109.19 # SOURCE3 5 3.6708 angle_coeff @angle:o-pe-o harmonic 82.1 119.96 # SOURCE3 1 angle_coeff @angle:o-pe-p2 harmonic 82.0 114.23 # SOURCE3 1 angle_coeff @angle:o-pe-pe harmonic 66.1 145.96 # SOURCE3 1 angle_coeff @angle:o-pe-px harmonic 81.0 104.37 # SOURCE3 1 angle_coeff @angle:o-pe-py harmonic 80.3 104.49 # SOURCE3 1 angle_coeff @angle:o-pe-s harmonic 65.8 117.42 # SOURCE3 2 0.0426 angle_coeff @angle:o-pe-sx harmonic 58.3 106.59 # SOURCE3 1 angle_coeff @angle:o-pe-sy harmonic 57.6 105.04 # SOURCE3 1 angle_coeff @angle:p2-pe-pe harmonic 85.0 98.24 # SOURCE3 1 angle_coeff @angle:p2-pe-px harmonic 83.1 108.28 # SOURCE3 2 6.2959 angle_coeff @angle:p2-pe-py harmonic 81.7 110.87 # SOURCE3 3 8.1645 angle_coeff @angle:p2-pe-s harmonic 68.3 111.28 # SOURCE3 1 angle_coeff @angle:p2-pe-sx harmonic 65.5 95.73 # SOURCE3 1 angle_coeff @angle:p2-pe-sy harmonic 64.5 95.95 # SOURCE3 1 angle_coeff @angle:pe-pe-s harmonic 64.5 107.91 # SOURCE3 2 1.5577 angle_coeff @angle:px-pe-s harmonic 66.5 107.62 # SOURCE3 2 3.7266 angle_coeff @angle:py-pe-s harmonic 65.7 108.73 # SOURCE3 3 5.3201 angle_coeff @angle:s-pe-s harmonic 43.4 178.44 # SOURCE3 1 angle_coeff @angle:s-pe-sx harmonic 48.8 108.32 # SOURCE3 2 3.0318 angle_coeff @angle:s-pe-sy harmonic 48.4 106.93 # SOURCE3 1 angle_coeff @angle:c2-pf-ca harmonic 49.1 101.44 # SOURCE3 3 angle_coeff @angle:c2-pf-cf harmonic 48.9 103.01 # SOURCE3 4 angle_coeff @angle:c2-pf-ch harmonic 51.6 104.03 # SOURCE3 3 angle_coeff @angle:c2-pf-n2 harmonic 69.4 94.14 # SOURCE3 1 angle_coeff @angle:c2-pf-nf harmonic 64.7 98.70 # SOURCE3 12 angle_coeff @angle:c2-pf-o harmonic 63.1 115.16 # SOURCE3 2 angle_coeff @angle:c2-pf-p2 harmonic 65.2 107.82 # SOURCE3 1 angle_coeff @angle:c2-pf-pf harmonic 61.7 102.99 # SOURCE3 9 angle_coeff @angle:c2-pf-px harmonic 65.4 97.37 # SOURCE3 4 angle_coeff @angle:c2-pf-py harmonic 65.2 96.71 # SOURCE3 4 angle_coeff @angle:c2-pf-s harmonic 51.9 111.16 # SOURCE3 2 angle_coeff @angle:c2-pf-sx harmonic 48.6 95.11 # SOURCE3 4 angle_coeff @angle:c2-pf-sy harmonic 47.7 95.56 # SOURCE3 2 angle_coeff @angle:ca-pf-n2 harmonic 63.3 102.03 # SOURCE3 1 angle_coeff @angle:ca-pf-o harmonic 62.0 106.88 # SOURCE3 2 angle_coeff @angle:ca-pf-p2 harmonic 65.2 100.79 # SOURCE3 1 angle_coeff @angle:ca-pf-pe harmonic 62.0 99.70 # SOURCE3 2 angle_coeff @angle:ca-pf-s harmonic 50.6 107.93 # SOURCE3 1 angle_coeff @angle:c-pf-c2 harmonic 48.8 97.30 # SOURCE3 3 angle_coeff @angle:cf-pf-n2 harmonic 64.0 100.55 # SOURCE3 1 angle_coeff @angle:cf-pf-o harmonic 62.1 107.44 # SOURCE3 1 angle_coeff @angle:cf-pf-p2 harmonic 65.8 99.56 # SOURCE3 1 angle_coeff @angle:cf-pf-s harmonic 51.3 105.54 # SOURCE3 1 angle_coeff @angle:ch-pf-n2 harmonic 68.4 101.79 # SOURCE3 1 angle_coeff @angle:ch-pf-o harmonic 66.9 107.62 # SOURCE3 1 angle_coeff @angle:ch-pf-p2 harmonic 67.2 104.68 # SOURCE3 2 angle_coeff @angle:ch-pf-s harmonic 53.4 108.60 # SOURCE3 4 angle_coeff @angle:n2-pf-n2 harmonic 85.4 108.14 # SOURCE3 1 angle_coeff @angle:n2-pf-nf harmonic 81.0 106.80 # SOURCE3 6 angle_coeff @angle:n2-pf-o harmonic 83.2 115.39 # SOURCE3 1 angle_coeff @angle:n2-pf-p2 harmonic 82.7 111.60 # SOURCE3 1 angle_coeff @angle:n2-pf-pf harmonic 76.2 109.40 # SOURCE3 1 angle_coeff @angle:n2-pf-px harmonic 78.7 110.30 # SOURCE3 3 angle_coeff @angle:n2-pf-py harmonic 84.7 93.68 # SOURCE3 1 angle_coeff @angle:n2-pf-s harmonic 66.2 114.84 # SOURCE3 3 angle_coeff @angle:n2-pf-sx harmonic 60.8 97.83 # SOURCE3 1 angle_coeff @angle:n2-pf-sy harmonic 59.6 98.14 # SOURCE3 1 angle_coeff @angle:nf-pf-o harmonic 80.0 110.24 # SOURCE3 3 angle_coeff @angle:nf-pf-p2 harmonic 82.5 104.48 # SOURCE3 2 angle_coeff @angle:nf-pf-s harmonic 65.1 109.19 # SOURCE3 5 angle_coeff @angle:o-pf-o harmonic 82.1 119.96 # SOURCE3 1 angle_coeff @angle:o-pf-p2 harmonic 82.0 114.23 # SOURCE3 1 angle_coeff @angle:o-pf-pf harmonic 66.1 145.96 # SOURCE3 1 angle_coeff @angle:o-pf-px harmonic 81.0 104.37 # SOURCE3 1 angle_coeff @angle:o-pf-py harmonic 80.3 104.49 # SOURCE3 1 angle_coeff @angle:o-pf-s harmonic 65.8 117.42 # SOURCE3 2 angle_coeff @angle:o-pf-sx harmonic 58.3 106.59 # SOURCE3 1 angle_coeff @angle:o-pf-sy harmonic 57.6 105.04 # SOURCE3 1 angle_coeff @angle:p2-pf-pf harmonic 85.0 98.24 # SOURCE3 1 angle_coeff @angle:p2-pf-px harmonic 83.1 108.28 # SOURCE3 2 angle_coeff @angle:p2-pf-py harmonic 81.7 110.87 # SOURCE3 3 angle_coeff @angle:p2-pf-s harmonic 68.3 111.28 # SOURCE3 1 angle_coeff @angle:p2-pf-sx harmonic 65.5 95.73 # SOURCE3 1 angle_coeff @angle:p2-pf-sy harmonic 64.5 95.95 # SOURCE3 1 angle_coeff @angle:pf-pf-s harmonic 64.5 107.91 # SOURCE3 2 angle_coeff @angle:px-pf-s harmonic 66.5 107.62 # SOURCE3 2 angle_coeff @angle:py-pf-s harmonic 65.7 108.73 # SOURCE3 3 angle_coeff @angle:s-pf-s harmonic 43.4 178.44 # SOURCE3 1 angle_coeff @angle:s-pf-sx harmonic 48.8 108.32 # SOURCE3 2 angle_coeff @angle:s-pf-sy harmonic 48.4 106.93 # SOURCE3 1 angle_coeff @angle:c3-px-ca harmonic 46.6 104.79 # SOURCE3 1 angle_coeff @angle:c3-px-ce harmonic 46.7 104.86 # SOURCE3 4 0.6354 angle_coeff @angle:c3-px-cf harmonic 46.7 104.86 # SOURCE3 4 angle_coeff @angle:c3-px-ne harmonic 61.0 102.46 # SOURCE3 7 1.8685 angle_coeff @angle:c3-px-nf harmonic 61.0 102.46 # SOURCE3 7 angle_coeff @angle:c3-px-o harmonic 60.3 113.79 # SOURCE3_SOURCE5 33 4.2352 angle_coeff @angle:c3-px-pe harmonic 61.1 105.73 # SOURCE3 10 4.4059 angle_coeff @angle:c3-px-pf harmonic 61.1 105.73 # SOURCE3 10 angle_coeff @angle:c3-px-py harmonic 58.2 103.11 # SOURCE3 3 0.8680 angle_coeff @angle:c3-px-sx harmonic 45.5 99.55 # SOURCE3 1 angle_coeff @angle:c3-px-sy harmonic 44.5 103.41 # SOURCE3 1 angle_coeff @angle:ca-px-ca harmonic 46.8 104.15 # SOURCE3 2 3.6168 angle_coeff @angle:ca-px-o harmonic 62.1 107.50 # SOURCE3 5 5.7355 angle_coeff @angle:c-px-c3 harmonic 46.3 101.72 # SOURCE3 1 angle_coeff @angle:ce-px-ce harmonic 46.9 104.21 # SOURCE3 1 angle_coeff @angle:ce-px-o harmonic 60.5 113.79 # SOURCE3 6 0.3877 angle_coeff @angle:cf-px-cf harmonic 46.9 104.21 # SOURCE3 1 angle_coeff @angle:cf-px-o harmonic 60.5 113.79 # SOURCE3 6 angle_coeff @angle:c-px-o harmonic 58.3 114.47 # SOURCE3 1 angle_coeff @angle:ne-px-ne harmonic 79.1 103.22 # SOURCE3 2 0.6807 angle_coeff @angle:ne-px-o harmonic 79.3 114.13 # SOURCE3 11 8.9737 angle_coeff @angle:nf-px-nf harmonic 79.1 103.22 # SOURCE3 2 angle_coeff @angle:nf-px-o harmonic 79.3 114.13 # SOURCE3 11 angle_coeff @angle:o-px-pe harmonic 76.8 116.50 # SOURCE3 12 8.2925 angle_coeff @angle:o-px-pf harmonic 76.8 116.50 # SOURCE3 12 angle_coeff @angle:o-px-py harmonic 71.4 114.20 # SOURCE3 5 1.7165 angle_coeff @angle:o-px-sx harmonic 54.9 112.81 # SOURCE3 3 0.8799 angle_coeff @angle:o-px-sy harmonic 54.6 113.54 # SOURCE3 3 0.5010 angle_coeff @angle:pe-px-pe harmonic 79.6 110.71 # SOURCE3 1 angle_coeff @angle:pf-px-pf harmonic 79.6 110.71 # SOURCE3 1 angle_coeff @angle:py-px-py harmonic 73.5 107.78 # SOURCE3 1 angle_coeff @angle:sx-px-sx harmonic 46.4 96.24 # SOURCE3 1 angle_coeff @angle:sy-px-sy harmonic 44.8 102.36 # SOURCE3 1 angle_coeff @angle:c3-py-n4 harmonic 57.3 103.83 # SOURCE3 4 angle_coeff @angle:c3-py-na harmonic 59.3 106.89 # SOURCE3 2 angle_coeff @angle:c3-py-o harmonic 59.4 116.68 # SOURCE3_SOURCE5 22 1.9051 angle_coeff @angle:c3-py-oh harmonic 62.6 100.16 # SOURCE3 2 angle_coeff @angle:c3-py-os harmonic 61.0 105.39 # SOURCE3 1 angle_coeff @angle:c3-py-px harmonic 57.2 106.27 # SOURCE3 2 angle_coeff @angle:c3-py-py harmonic 56.5 109.83 # SOURCE3_SOURCE5 16 1.4525 angle_coeff @angle:c3-py-sx harmonic 43.7 106.36 # SOURCE3 4 angle_coeff @angle:ca-py-ca harmonic 46.3 107.55 # SOURCE3 1 angle_coeff @angle:ca-py-o harmonic 60.6 114.33 # SOURCE3_SOURCE5 20 1.3895 angle_coeff @angle:ca-py-oh harmonic 62.3 102.87 # SOURCE4_SOURCE5 16 1.4519 angle_coeff @angle:ca-py-os harmonic 62.8 101.36 # SOURCE3_SOURCE5 12 1.6676 angle_coeff @angle:c-py-c3 harmonic 44.8 110.36 # SOURCE3 1 angle_coeff @angle:c-py-c harmonic 45.8 104.20 # SOURCE3 1 angle_coeff @angle:ce-py-ce harmonic 46.8 106.54 # SOURCE3 1 angle_coeff @angle:ce-py-o harmonic 61.0 114.04 # SOURCE3_SOURCE5 17 2.0725 angle_coeff @angle:ce-py-oh harmonic 62.0 104.77 # SOURCE3 6 2.1852 angle_coeff @angle:ce-py-os harmonic 61.9 104.88 # SOURCE3_SOURCE5 7 1.2571 angle_coeff @angle:cf-py-cf harmonic 46.8 106.54 # SOURCE3 1 angle_coeff @angle:cf-py-o harmonic 61.0 114.04 # SOURCE3_SOURCE5 12 1.5779 angle_coeff @angle:cf-py-oh harmonic 62.0 104.77 # SOURCE3 6 angle_coeff @angle:cf-py-os harmonic 61.9 104.88 # SOURCE3_SOURCE5 7 1.2571 angle_coeff @angle:c-py-o harmonic 59.5 114.00 # SOURCE3_SOURCE5 17 1.4765 angle_coeff @angle:c-py-oh harmonic 61.1 103.22 # SOURCE3_SOURCE5 16 1.4543 angle_coeff @angle:c-py-os harmonic 62.0 100.01 # SOURCE3_SOURCE5 14 3.2269 angle_coeff @angle:n3-py-ne harmonic 79.4 108.76 # SOURCE4_SOURCE5 30 1.0660 angle_coeff @angle:n4-py-o harmonic 72.9 115.58 # SOURCE3 4 angle_coeff @angle:n4-py-py harmonic 98.9 55.10 # SOURCE3 4 angle_coeff @angle:na-py-o harmonic 76.5 122.40 # SOURCE3 2 angle_coeff @angle:na-py-py harmonic 105.8 50.88 # SOURCE3 2 angle_coeff @angle:ne-py-ne harmonic 78.4 118.19 # SOURCE3_SOURCE5 35 1.2083 angle_coeff @angle:ne-py-o harmonic 82.9 113.21 # SOURCE3 15 3.8894 angle_coeff @angle:ne-py-oh harmonic 83.0 104.70 # SOURCE3 26 2.7513 angle_coeff @angle:ne-py-os harmonic 81.6 108.29 # SOURCE3_SOURCE5 23 1.6881 angle_coeff @angle:nf-py-nf harmonic 78.4 118.19 # SOURCE3_SOURCE5 35 1.2083 angle_coeff @angle:nf-py-o harmonic 82.9 113.21 # SOURCE3 15 angle_coeff @angle:nf-py-oh harmonic 83.0 104.70 # SOURCE3 26 angle_coeff @angle:nf-py-os harmonic 81.6 108.29 # SOURCE3_SOURCE5 23 1.6881 angle_coeff @angle:oh-py-oh harmonic 83.9 101.68 # SOURCE3_SOURCE5 49 1.9218 angle_coeff @angle:oh-py-pe harmonic 79.3 104.84 # SOURCE3 22 2.0337 angle_coeff @angle:oh-py-pf harmonic 79.3 104.84 # SOURCE3 22 angle_coeff @angle:oh-py-px harmonic 74.2 104.30 # SOURCE3 8 1.2772 angle_coeff @angle:oh-py-py harmonic 76.0 100.45 # SOURCE3 6 angle_coeff @angle:oh-py-sx harmonic 57.4 100.94 # SOURCE3 4 angle_coeff @angle:oh-py-sy harmonic 59.1 101.47 # SOURCE3 6 0.2490 angle_coeff @angle:o-py-oh harmonic 81.6 115.83 # SOURCE3_SOURCE5 105 1.8918 angle_coeff @angle:o-py-os harmonic 81.5 115.99 # SOURCE3_SOURCE5 47 1.2146 angle_coeff @angle:o-py-pe harmonic 76.9 114.56 # SOURCE3 12 3.6114 angle_coeff @angle:o-py-pf harmonic 76.9 114.56 # SOURCE3 12 angle_coeff @angle:o-py-px harmonic 72.3 111.37 # SOURCE3 5 0.3803 angle_coeff @angle:o-py-py harmonic 69.9 120.43 # SOURCE3 16 6.0629 angle_coeff @angle:os-py-os harmonic 83.8 101.82 # SOURCE3_SOURCE5 27 1.5502 angle_coeff @angle:os-py-py harmonic 74.5 104.59 # SOURCE3_SOURCE5 5 0.4023 angle_coeff @angle:os-py-sx harmonic 56.6 103.86 # SOURCE3 2 angle_coeff @angle:os-py-sy harmonic 58.9 102.12 # SOURCE3 2 angle_coeff @angle:o-py-sx harmonic 53.2 118.56 # SOURCE3 7 6.2976 angle_coeff @angle:o-py-sy harmonic 56.7 111.71 # SOURCE3 5 1.1937 angle_coeff @angle:pe-py-pe harmonic 80.1 107.14 # SOURCE3 1 angle_coeff @angle:pf-py-pf harmonic 80.1 107.14 # SOURCE3 1 angle_coeff @angle:py-py-py harmonic 72.4 112.70 # SOURCE3 1 angle_coeff @angle:py-py-sx harmonic 75.0 61.54 # SOURCE3 4 angle_coeff @angle:sy-py-sy harmonic 45.6 105.17 # SOURCE3 1 angle_coeff @angle:c1-s2-o harmonic 94.3 117.25 # SOURCE3 1 angle_coeff @angle:c2-s2-n2 harmonic 98.1 110.84 # SOURCE3 1 angle_coeff @angle:c2-s2-o harmonic 94.9 114.70 # SOURCE2 1 angle_coeff @angle:cl-s2-n1 harmonic 93.0 117.70 # SOURCE2 1 angle_coeff @angle:f-s2-n1 harmonic 122.9 116.90 # SOURCE2 1 angle_coeff @angle:n1-s2-o harmonic 128.0 108.46 # HF/6-31G* 1 angle_coeff @angle:n2-s2-o harmonic 117.9 121.20 # SOURCE2 2 0.8000 angle_coeff @angle:o-s2-o harmonic 118.4 116.17 # SOURCE3 1 angle_coeff @angle:o-s2-s harmonic 91.4 118.30 # SOURCE2 1 angle_coeff @angle:s-s2-s harmonic 74.8 115.04 # SOURCE3 1 angle_coeff @angle:br-s4-br harmonic 74.7 98.02 # SOURCE3 1 angle_coeff @angle:br-s4-c3 harmonic 72.4 92.98 # SOURCE3 1 angle_coeff @angle:br-s4-o harmonic 84.0 112.07 # SOURCE3 1 angle_coeff @angle:c1-s4-c1 harmonic 77.1 93.55 # SOURCE3 1 angle_coeff @angle:c1-s4-o harmonic 94.4 110.36 # SOURCE3 2 angle_coeff @angle:c2-s4-c2 harmonic 73.1 102.29 # SOURCE3 1 angle_coeff @angle:c2-s4-c3 harmonic 74.4 94.95 # SOURCE3 1 angle_coeff @angle:c2-s4-o harmonic 95.3 107.09 # SOURCE3 1 angle_coeff @angle:c3-s4-c3 harmonic 72.5 96.12 # SOURCE3_SOURCE5 72 1.2506 angle_coeff @angle:c3-s4-ca harmonic 73.8 95.00 # SOURCE3 1 angle_coeff @angle:c3-s4-f harmonic 100.0 91.70 # SOURCE3 1 angle_coeff @angle:c3-s4-hs harmonic 53.2 90.60 # SOURCE3 1 angle_coeff @angle:c3-s4-i harmonic 64.2 90.53 # SOURCE3 1 angle_coeff @angle:c3-s4-n2 harmonic 98.7 90.59 # SOURCE3 1 angle_coeff @angle:c3-s4-n3 harmonic 92.8 95.77 # SOURCE3_SOURCE5 10 1.8721 angle_coeff @angle:c3-s4-n harmonic 92.4 96.07 # SOURCE3 4 1.0354 angle_coeff @angle:c3-s4-n4 harmonic 88.9 92.47 # SOURCE3 1 angle_coeff @angle:c3-s4-na harmonic 93.2 93.07 # SOURCE3 10 1.8813 angle_coeff @angle:c3-s4-nh harmonic 92.3 97.08 # SOURCE3 1 angle_coeff @angle:c3-s4-no harmonic 89.7 89.53 # SOURCE3 1 angle_coeff @angle:c3-s4-o harmonic 92.9 106.71 # SOURCE3_SOURCE5 233 1.1391 angle_coeff @angle:c3-s4-oh harmonic 97.0 90.28 # SOURCE4_SOURCE5 21 0.2709 angle_coeff @angle:c3-s4-os harmonic 97.2 90.06 # SOURCE3 4 0.4484 angle_coeff @angle:c3-s4-p2 harmonic 91.0 94.37 # SOURCE3 1 angle_coeff @angle:c3-s4-p3 harmonic 93.0 96.54 # SOURCE3 4 1.3634 angle_coeff @angle:c3-s4-p4 harmonic 87.8 97.40 # SOURCE3 1 angle_coeff @angle:c3-s4-p5 harmonic 93.2 99.18 # SOURCE3 1 angle_coeff @angle:c3-s4-s4 harmonic 75.5 89.50 # SOURCE3 1 angle_coeff @angle:c3-s4-s harmonic 71.9 98.72 # SOURCE3 2 0.0185 angle_coeff @angle:c3-s4-s6 harmonic 72.3 97.48 # SOURCE3 1 angle_coeff @angle:c3-s4-sh harmonic 71.3 94.66 # SOURCE3 1 angle_coeff @angle:c3-s4-ss harmonic 71.1 95.31 # SOURCE3 3 1.4101 angle_coeff @angle:ca-s4-ca harmonic 74.6 95.21 # SOURCE3 1 angle_coeff @angle:ca-s4-o harmonic 94.5 106.63 # SOURCE3 1 angle_coeff @angle:c-s4-c3 harmonic 72.1 95.07 # SOURCE3 1 angle_coeff @angle:c-s4-c harmonic 74.7 86.83 # SOURCE3 1 angle_coeff @angle:cl-s4-cl harmonic 92.6 97.68 # SOURCE3 1 angle_coeff @angle:cl-s4-o harmonic 100.5 108.34 # SOURCE3 2 angle_coeff @angle:c-s4-o harmonic 91.6 106.17 # SOURCE3 1 angle_coeff @angle:cx-s4-cx harmonic 102.3 48.80 # SOURCE2 1 angle_coeff @angle:cx-s4-o harmonic 90.2 108.52 # 5/2017 2 1.8844 angle_coeff @angle:f-s4-f harmonic 137.1 92.71 # SOURCE2 3 0.1490 angle_coeff @angle:f-s4-o harmonic 129.3 106.81 # SOURCE2 2 0.0100 angle_coeff @angle:f-s4-s harmonic 90.8 107.50 # SOURCE2 1 angle_coeff @angle:hs-s4-hs harmonic 42.7 87.00 # SOURCE3 2 0.0202 angle_coeff @angle:hs-s4-n1 harmonic 72.3 90.51 # HF/6-31G* 1 angle_coeff @angle:hs-s4-o harmonic 69.7 110.27 # SOURCE3 5 0.1908 angle_coeff @angle:i-s4-i harmonic 68.0 97.29 # SOURCE3 1 angle_coeff @angle:i-s4-o harmonic 69.9 113.91 # SOURCE3 1 angle_coeff @angle:n1-s4-n1 harmonic 127.6 94.02 # HF/6-31G* 1 angle_coeff @angle:n1-s4-o harmonic 122.8 110.09 # HF/6-31G* 1 angle_coeff @angle:n2-s4-n2 harmonic 133.5 90.17 # SOURCE3 1 angle_coeff @angle:n2-s4-o harmonic 126.1 107.57 # SOURCE3 1 angle_coeff @angle:n3-s4-n3 harmonic 121.8 91.19 # SOURCE3 1 angle_coeff @angle:n3-s4-o harmonic 117.8 110.43 # SOURCE3_SOURCE5 13 1.9165 angle_coeff @angle:n4-s4-n4 harmonic 106.4 94.61 # SOURCE3 1 angle_coeff @angle:n4-s4-o harmonic 110.6 104.91 # SOURCE3 3 0.4370 angle_coeff @angle:na-s4-na harmonic 112.1 103.10 # SOURCE3 1 angle_coeff @angle:na-s4-o harmonic 116.4 109.75 # SOURCE3 10 2.6919 angle_coeff @angle:nh-s4-nh harmonic 121.5 92.24 # SOURCE3 1 angle_coeff @angle:nh-s4-o harmonic 119.7 107.54 # SOURCE3 3 0.0401 angle_coeff @angle:n-s4-n harmonic 120.8 91.30 # SOURCE3 1 angle_coeff @angle:n-s4-o harmonic 118.8 107.44 # SOURCE3_SOURCE5 9 1.2433 angle_coeff @angle:no-s4-no harmonic 112.0 83.40 # SOURCE3 1 angle_coeff @angle:no-s4-o harmonic 110.2 103.58 # SOURCE3 3 1.5109 angle_coeff @angle:oh-s4-oh harmonic 120.2 100.34 # SOURCE3 1 angle_coeff @angle:o-s4-o harmonic 127.0 114.11 # SOURCE3_SOURCE5 14 2.6371 angle_coeff @angle:o-s4-oh harmonic 120.7 110.10 # SOURCE4_SOURCE5 30 0.8834 angle_coeff @angle:o-s4-os harmonic 121.9 108.22 # SOURCE3_SOURCE5 19 1.5128 angle_coeff @angle:o-s4-p2 harmonic 110.6 106.77 # SOURCE3 1 angle_coeff @angle:o-s4-p3 harmonic 115.8 106.51 # SOURCE3 8 4.0943 angle_coeff @angle:o-s4-p4 harmonic 109.5 103.36 # SOURCE3 1 angle_coeff @angle:o-s4-p5 harmonic 123.8 96.95 # SOURCE3 1 angle_coeff @angle:o-s4-s4 harmonic 91.3 104.55 # SOURCE3 1 angle_coeff @angle:o-s4-s harmonic 88.3 112.22 # SOURCE3 4 2.8682 angle_coeff @angle:o-s4-s6 harmonic 92.1 102.84 # SOURCE3 1 angle_coeff @angle:o-s4-sh harmonic 86.7 107.51 # SOURCE3 3 0.7511 angle_coeff @angle:os-s4-os harmonic 124.4 94.07 # SOURCE3_SOURCE5 7 2.3843 angle_coeff @angle:o-s4-ss harmonic 86.0 109.49 # SOURCE3 5 1.8509 angle_coeff @angle:p2-s4-p2 harmonic 118.9 92.62 # SOURCE3 1 angle_coeff @angle:p3-s4-p3 harmonic 122.7 95.71 # SOURCE3 2 1.2239 angle_coeff @angle:p5-s4-p5 harmonic 126.8 93.86 # SOURCE3 1 angle_coeff @angle:s4-s4-s4 harmonic 77.0 90.17 # SOURCE3 1 angle_coeff @angle:s4-s4-s6 harmonic 77.0 90.17 # SOURCE3 1 angle_coeff @angle:s6-s4-s6 harmonic 75.6 93.52 # SOURCE3 1 angle_coeff @angle:sh-s4-sh harmonic 69.2 102.76 # SOURCE3 1 angle_coeff @angle:sh-s4-ss harmonic 69.3 102.64 # SOURCE3 1 angle_coeff @angle:s-s4-s harmonic 70.5 108.08 # SOURCE3 1 angle_coeff @angle:ss-s4-ss harmonic 71.9 95.47 # SOURCE3 1 angle_coeff @angle:br-s6-br harmonic 77.6 101.57 # SOURCE3 1 angle_coeff @angle:br-s6-c3 harmonic 73.5 98.99 # SOURCE3 1 angle_coeff @angle:br-s6-f harmonic 94.6 100.60 # SOURCE2 1 angle_coeff @angle:br-s6-o harmonic 90.7 107.58 # SOURCE3 6 0.3000 angle_coeff @angle:c1-s6-c1 harmonic 75.6 99.99 # SOURCE3 1 angle_coeff @angle:c1-s6-o harmonic 97.4 107.98 # SOURCE3_SOURCE5 7 0.4450 angle_coeff @angle:c2-s6-c2 harmonic 73.0 102.75 # SOURCE3 1 angle_coeff @angle:c2-s6-c3 harmonic 71.5 104.05 # SOURCE3 1 angle_coeff @angle:c2-s6-o harmonic 96.5 106.58 # SOURCE3 1 angle_coeff @angle:c3-s6-c3 harmonic 70.7 103.83 # SOURCE3_SOURCE5 74 2.0698 angle_coeff @angle:c3-s6-ca harmonic 71.7 103.17 # SOURCE3 1 angle_coeff @angle:c3-s6-cy harmonic 73.1 94.76 # 5/2017 11 0.5208 angle_coeff @angle:c3-s6-f harmonic 98.1 95.90 # SOURCE3_SOURCE5 9 2.4171 angle_coeff @angle:c3-s6-hs harmonic 51.1 100.62 # SOURCE3 1 angle_coeff @angle:c3-s6-i harmonic 61.8 97.74 # SOURCE3 1 angle_coeff @angle:c3-s6-n2 harmonic 90.4 112.48 # SOURCE4_SOURCE5 27 1.7086 angle_coeff @angle:c3-s6-n3 harmonic 92.5 101.97 # SOURCE4_SOURCE5 162 1.1030 angle_coeff @angle:c3-s6-n harmonic 90.8 103.44 # SOURCE3_SOURCE5 15 0.8616 angle_coeff @angle:c3-s6-n4 harmonic 87.7 99.40 # SOURCE3 3 0.4695 angle_coeff @angle:c3-s6-na harmonic 91.0 102.81 # SOURCE3 10 3.1256 angle_coeff @angle:c3-s6-nh harmonic 90.9 104.32 # SOURCE4_SOURCE5 92 1.5234 angle_coeff @angle:c3-s6-no harmonic 86.0 99.57 # SOURCE3 1 angle_coeff @angle:c3-s6-o harmonic 93.7 108.61 # SOURCE3_SOURCE5 1062 1.0758 angle_coeff @angle:c3-s6-oh harmonic 94.8 98.74 # SOURCE4_SOURCE5 121 0.7363 angle_coeff @angle:c3-s6-os harmonic 96.2 96.42 # SOURCE4_SOURCE5 70 0.5868 angle_coeff @angle:c3-s6-p2 harmonic 86.3 106.47 # SOURCE3 1 angle_coeff @angle:c3-s6-p3 harmonic 90.6 103.40 # SOURCE3 3 0.8516 angle_coeff @angle:c3-s6-p4 harmonic 84.6 104.12 # SOURCE3 1 angle_coeff @angle:c3-s6-p5 harmonic 91.6 103.46 # SOURCE3 1 angle_coeff @angle:c3-s6-s4 harmonic 72.4 98.10 # SOURCE3 1 angle_coeff @angle:c3-s6-s harmonic 71.1 104.50 # SOURCE3 1 angle_coeff @angle:c3-s6-s6 harmonic 71.0 101.95 # SOURCE3 1 angle_coeff @angle:c3-s6-sh harmonic 70.4 101.84 # SOURCE3 1 angle_coeff @angle:c3-s6-ss harmonic 70.0 102.47 # SOURCE3 3 1.7451 angle_coeff @angle:ca-s6-ca harmonic 72.6 103.08 # SOURCE3 1 angle_coeff @angle:ca-s6-o harmonic 97.4 104.09 # SOURCE4_SOURCE5 137 0.5743 angle_coeff @angle:c-s6-c3 harmonic 70.3 101.24 # SOURCE3 1 angle_coeff @angle:c-s6-c harmonic 69.7 99.82 # SOURCE3 1 angle_coeff @angle:cc-s6-o harmonic 95.6 103.76 # SOURCE4_SOURCE5 24 0.8201 angle_coeff @angle:cl-s6-cl harmonic 91.0 101.25 # SOURCE3 1 angle_coeff @angle:cl-s6-f harmonic 105.6 99.00 # SOURCE2 1 angle_coeff @angle:cl-s6-o harmonic 101.2 107.52 # SOURCE3_SOURCE5 6 0.2106 angle_coeff @angle:c-s6-o harmonic 91.5 107.97 # SOURCE3 1 angle_coeff @angle:c-s6-os harmonic 91.5 102.12 # SOURCE3 1 angle_coeff @angle:cx-s6-cx harmonic 101.7 54.70 # SOURCE2 1 angle_coeff @angle:cy-s6-o harmonic 91.1 110.64 # 5/2017 51 0.8806 angle_coeff @angle:f-s6-f harmonic 137.6 89.71 # SOURCE2_SOURCE5 22 1.8574 angle_coeff @angle:f-s6-o harmonic 130.2 106.54 # SOURCE3_SOURCE5 7 0.0793 angle_coeff @angle:hs-s6-hs harmonic 40.5 99.02 # SOURCE3 2 0.0595 angle_coeff @angle:hs-s6-n1 harmonic 77.2 97.27 # HF/6-31G* 1 angle_coeff @angle:hs-s6-o harmonic 72.3 107.68 # SOURCE3_SOURCE5 17 0.0882 angle_coeff @angle:i-s6-i harmonic 67.3 99.25 # SOURCE3 1 angle_coeff @angle:i-s6-o harmonic 70.9 108.82 # SOURCE3_SOURCE5 6 0.6545 angle_coeff @angle:n1-s6-n1 harmonic 147.5 95.52 # HF/6-31G* 1 angle_coeff @angle:n1-s6-o harmonic 137.2 107.52 # HF/6-31G* 1 angle_coeff @angle:n2-s6-n2 harmonic 132.3 98.61 # SOURCE3 1 angle_coeff @angle:n2-s6-o harmonic 124.1 119.10 # SOURCE3_SOURCE5 11 3.0533 angle_coeff @angle:n2-s6-oh harmonic 123.7 106.96 # SOURCE3 2 angle_coeff @angle:n2-s6-os harmonic 126.4 103.25 # SOURCE3 1 angle_coeff @angle:n3-s6-n3 harmonic 123.0 98.44 # SOURCE4_SOURCE5 16 0.3984 angle_coeff @angle:n3-s6-o harmonic 124.8 107.43 # SOURCE3_SOURCE5 319 1.1452 angle_coeff @angle:n3-s6-os harmonic 124.1 99.66 # SOURCE4_SOURCE5 27 0.8063 angle_coeff @angle:n4-s6-n4 harmonic 105.7 101.85 # SOURCE3 1 angle_coeff @angle:n4-s6-o harmonic 115.1 102.92 # SOURCE3 10 1.5434 angle_coeff @angle:na-s6-na harmonic 119.7 98.04 # SOURCE3 1 angle_coeff @angle:na-s6-o harmonic 123.2 105.82 # SOURCE3_SOURCE5 31 0.6987 angle_coeff @angle:nh-s6-nh harmonic 123.7 94.56 # SOURCE3 1 angle_coeff @angle:nh-s6-o harmonic 123.7 107.21 # SOURCE3_SOURCE5 106 1.3795 angle_coeff @angle:n-s6-n harmonic 116.4 104.16 # SOURCE3 1 angle_coeff @angle:n-s6-o harmonic 122.7 107.02 # SOURCE3_SOURCE5 63 1.7044 angle_coeff @angle:no-s6-no harmonic 107.9 91.63 # SOURCE3 1 angle_coeff @angle:no-s6-o harmonic 109.6 107.43 # SOURCE3 6 1.5494 angle_coeff @angle:n-s6-os harmonic 122.5 99.23 # SOURCE4_SOURCE5 10 0.9794 angle_coeff @angle:oh-s6-oh harmonic 124.7 100.34 # SOURCE3 6 0.0076 angle_coeff @angle:oh-s6-os harmonic 127.4 96.81 # SOURCE4_SOURCE5 74 0.8201 angle_coeff @angle:oh-s6-p2 harmonic 108.7 109.67 # SOURCE3 2 angle_coeff @angle:o-s6-o harmonic 128.2 120.05 # SOURCE4_SOURCE5 971 1.8153 angle_coeff @angle:o-s6-oh harmonic 126.3 108.05 # SOURCE3_SOURCE5 306 0.8954 angle_coeff @angle:o-s6-os harmonic 126.6 108.56 # SOURCE3_SOURCE5 346 1.4469 angle_coeff @angle:o-s6-p2 harmonic 111.3 106.61 # SOURCE3 1 angle_coeff @angle:o-s6-p3 harmonic 116.3 107.07 # SOURCE3 22 1.0550 angle_coeff @angle:o-s6-p4 harmonic 107.4 105.67 # SOURCE3 1 angle_coeff @angle:o-s6-p5 harmonic 118.5 106.64 # SOURCE3 1 angle_coeff @angle:o-s6-s4 harmonic 90.2 107.85 # SOURCE3 1 angle_coeff @angle:o-s6-s harmonic 90.9 110.29 # SOURCE3 6 2.2405 angle_coeff @angle:o-s6-s6 harmonic 91.0 106.07 # SOURCE3 1 angle_coeff @angle:o-s6-sh harmonic 89.5 106.81 # SOURCE3 6 0.6292 angle_coeff @angle:os-s6-os harmonic 126.6 98.70 # SOURCE3 1 angle_coeff @angle:o-s6-ss harmonic 88.8 107.43 # SOURCE3 10 1.1423 angle_coeff @angle:p3-s6-p3 harmonic 114.9 110.17 # SOURCE3 4 5.3678 angle_coeff @angle:p5-s6-p5 harmonic 120.2 104.49 # SOURCE3 1 angle_coeff @angle:s4-s6-s4 harmonic 72.4 101.99 # SOURCE3 1 angle_coeff @angle:s4-s6-s6 harmonic 77.0 90.17 # SOURCE3 1 angle_coeff @angle:s6-s6-s6 harmonic 72.0 103.29 # SOURCE3 1 angle_coeff @angle:sh-s6-sh harmonic 70.0 106.43 # SOURCE3 1 angle_coeff @angle:sh-s6-ss harmonic 71.1 102.64 # SOURCE3 1 angle_coeff @angle:s-s6-s harmonic 71.4 109.34 # SOURCE3 1 angle_coeff @angle:ss-s6-ss harmonic 71.2 101.82 # SOURCE3 1 angle_coeff @angle:br-sh-hs harmonic 49.8 95.64 # SOURCE3 1 angle_coeff @angle:c1-sh-hs harmonic 55.6 95.99 # calculated_based_on_C#C-SH 0 angle_coeff @angle:c2-sh-hs harmonic 52.8 96.79 # SOURCE4_SOURCE5 12 0.5703 angle_coeff @angle:c3-sh-hs harmonic 51.4 96.40 # SOURCE3_SOURCE5 191 0.6428 angle_coeff @angle:ca-sh-hs harmonic 53.2 95.50 # SOURCE4_SOURCE5 44 0.8350 angle_coeff @angle:cc-sh-hs harmonic 53.6 95.01 # SOURCE4_SOURCE5 23 1.3099 angle_coeff @angle:c-sh-hs harmonic 53.0 94.47 # SOURCE3_SOURCE5 41 0.9733 angle_coeff @angle:f-sh-hs harmonic 71.4 96.50 # SOURCE3 1 angle_coeff @angle:hs-sh-hs harmonic 42.2 93.00 # SOURCE3_SOURCE5 3 0.4777 angle_coeff @angle:hs-sh-i harmonic 44.1 96.44 # SOURCE3 1 angle_coeff @angle:hs-sh-n1 harmonic 72.8 93.51 # HF/6-31G* 1 angle_coeff @angle:hs-sh-n2 harmonic 67.8 95.82 # SOURCE3 5 3.1495 angle_coeff @angle:hs-sh-n harmonic 68.2 95.59 # SOURCE3 4 3.9065 angle_coeff @angle:hs-sh-n3 harmonic 67.7 95.98 # SOURCE3 3 1.1735 angle_coeff @angle:hs-sh-n4 harmonic 66.5 93.13 # SOURCE3 3 0.1675 angle_coeff @angle:hs-sh-na harmonic 67.8 97.38 # SOURCE3 9 1.0223 angle_coeff @angle:hs-sh-nh harmonic 66.9 101.11 # SOURCE3 1 angle_coeff @angle:hs-sh-no harmonic 66.8 92.93 # SOURCE3 1 angle_coeff @angle:hs-sh-o harmonic 67.5 109.23 # SOURCE3 2 0.0068 angle_coeff @angle:hs-sh-oh harmonic 68.3 98.64 # SOURCE3 2 0.0605 angle_coeff @angle:hs-sh-os harmonic 69.1 98.15 # SOURCE3 3 0.1661 angle_coeff @angle:hs-sh-p2 harmonic 66.1 99.12 # SOURCE3 10 5.4110 angle_coeff @angle:hs-sh-p3 harmonic 62.1 95.81 # SOURCE3 3 0.4396 angle_coeff @angle:hs-sh-p4 harmonic 63.2 94.22 # SOURCE3 4 0.7605 angle_coeff @angle:hs-sh-p5 harmonic 64.1 94.52 # SOURCE3 3 0.5589 angle_coeff @angle:hs-sh-s harmonic 47.2 102.87 # SOURCE3 2 angle_coeff @angle:hs-sh-s4 harmonic 48.5 92.16 # SOURCE3 3 1.6519 angle_coeff @angle:hs-sh-s6 harmonic 49.5 93.83 # SOURCE3 3 1.2561 angle_coeff @angle:hs-sh-sh harmonic 49.4 99.07 # SOURCE3 2 angle_coeff @angle:hs-sh-ss harmonic 49.1 99.17 # SOURCE3 3 0.2457 angle_coeff @angle:br-ss-br harmonic 77.5 102.92 # SOURCE3 1 angle_coeff @angle:br-ss-c3 harmonic 73.4 99.03 # SOURCE3 1 angle_coeff @angle:c1-ss-c1 harmonic 77.7 98.30 # SOURCE2 1 angle_coeff @angle:c1-ss-c3 harmonic 72.8 101.86 # SOURCE2_SOURCE5 24 1.0923 angle_coeff @angle:c2-ss-c2 harmonic 75.2 99.56 # SOURCE3 1 angle_coeff @angle:c2-ss-c3 harmonic 72.6 100.37 # SOURCE4 100 2.3280 angle_coeff @angle:c2-ss-cy harmonic 76.7 89.25 # 5/2017 24 0.5146 angle_coeff @angle:c2-ss-n2 harmonic 92.9 106.76 # SOURCE3 1 angle_coeff @angle:c2-ss-na harmonic 93.8 100.51 # SOURCE3 6 6.9702 angle_coeff @angle:c2-ss-os harmonic 100.0 89.76 # SOURCE3 1 angle_coeff @angle:c2-ss-ss harmonic 75.7 92.26 # SOURCE3 1 angle_coeff @angle:c3-ss-c3 harmonic 71.1 99.24 # SOURCE3_SOURCE5 443 1.3973 angle_coeff @angle:c3-ss-ca harmonic 71.1 102.10 # SOURCE4_SOURCE5 393 1.3148 angle_coeff @angle:c3-ss-cc harmonic 72.1 100.64 # CORR_SOURCE5 118 1.6668 angle_coeff @angle:c3-ss-cd harmonic 72.1 100.64 # CORR_SOURCE5 118 1.6668 angle_coeff @angle:c3-ss-cl harmonic 80.0 99.40 # SOURCE2 1 angle_coeff @angle:c3-ss-cy harmonic 72.7 94.24 # 5/2017 88 0.5356 angle_coeff @angle:c3-ss-f harmonic 95.8 97.49 # SOURCE3 1 angle_coeff @angle:c3-ss-i harmonic 68.0 100.00 # SOURCE3 1 angle_coeff @angle:c3-ss-n1 harmonic 94.4 98.44 # HF/6-31G* 1 angle_coeff @angle:c3-ss-n2 harmonic 94.6 96.08 # SOURCE3_SOURCE5 11 1.2317 angle_coeff @angle:c3-ss-n3 harmonic 91.9 98.83 # SOURCE3 3 0.2909 angle_coeff @angle:c3-ss-n harmonic 91.1 100.30 # SOURCE3 4 0.6579 angle_coeff @angle:c3-ss-n4 harmonic 90.3 97.79 # SOURCE3 3 0.2002 angle_coeff @angle:c3-ss-na harmonic 92.7 96.59 # SOURCE3_SOURCE5 21 1.0132 angle_coeff @angle:c3-ss-nh harmonic 91.3 100.63 # SOURCE3 1 angle_coeff @angle:c3-ss-no harmonic 89.5 98.62 # SOURCE3 1 angle_coeff @angle:c3-ss-o harmonic 92.4 106.99 # SOURCE3_SOURCE5 11 1.0097 angle_coeff @angle:c3-ss-oh harmonic 92.9 98.28 # SOURCE3 2 1.4326 angle_coeff @angle:c3-ss-os harmonic 92.6 98.21 # SOURCE3 4 1.7097 angle_coeff @angle:c3-ss-p2 harmonic 95.5 98.41 # SOURCE3 8 0.9454 angle_coeff @angle:c3-ss-p3 harmonic 90.9 98.70 # SOURCE3 3 0.0356 angle_coeff @angle:c3-ss-p4 harmonic 91.6 98.16 # SOURCE3 4 0.1361 angle_coeff @angle:c3-ss-p5 harmonic 90.4 100.06 # SOURCE4_SOURCE5 62 1.0141 angle_coeff @angle:c3-ss-s4 harmonic 70.6 96.37 # SOURCE3 3 0.0202 angle_coeff @angle:c3-ss-s harmonic 70.4 101.90 # SOURCE3 1 angle_coeff @angle:c3-ss-s6 harmonic 71.6 96.76 # SOURCE3 3 1.5680 angle_coeff @angle:c3-ss-sh harmonic 70.9 101.93 # SOURCE3 1 angle_coeff @angle:c3-ss-ss harmonic 70.3 103.39 # SOURCE4_SOURCE5 237 1.0715 angle_coeff @angle:ca-ss-ca harmonic 73.5 98.83 # SOURCE4_SOURCE5 225 1.3938 angle_coeff @angle:ca-ss-cc harmonic 77.8 89.47 # CORR_SOURCE5 200 1.1779 angle_coeff @angle:ca-ss-cd harmonic 77.8 89.47 # CORR_SOURCE5 200 1.1779 angle_coeff @angle:ca-ss-cl harmonic 80.2 101.05 # SOURCE3 1 angle_coeff @angle:ca-ss-n harmonic 97.4 90.99 # SOURCE3_SOURCE5 5 0.5202 angle_coeff @angle:ca-ss-na harmonic 93.1 99.32 # SOURCE3 1 angle_coeff @angle:ca-ss-nc harmonic 97.9 94.76 # SOURCE3 1 angle_coeff @angle:ca-ss-nd harmonic 97.9 94.76 # SOURCE3 1 angle_coeff @angle:ca-ss-ss harmonic 70.4 105.13 # SOURCE4_SOURCE5 69 1.0007 angle_coeff @angle:c-ss-c2 harmonic 76.5 92.43 # SOURCE3 1 angle_coeff @angle:c-ss-c3 harmonic 71.8 99.16 # SOURCE3_SOURCE5 108 1.2072 angle_coeff @angle:c-ss-c harmonic 71.8 101.40 # SOURCE3 1 angle_coeff @angle:c-ss-cc harmonic 75.1 94.89 # SOURCE4_SOURCE5 32 1.7205 angle_coeff @angle:cc-ss-cc harmonic 78.0 90.24 # SOURCE3_SOURCE5 652 1.5043 angle_coeff @angle:cc-ss-cd harmonic 77.8 90.76 # SOURCE4_SOURCE5 157 1.7485 angle_coeff @angle:cc-ss-n harmonic 96.8 93.58 # SOURCE3_SOURCE5 6 2.0175 angle_coeff @angle:cc-ss-na harmonic 93.8 99.33 # SOURCE3 18 angle_coeff @angle:cc-ss-nc harmonic 99.5 93.22 # CORR_SOURCE5 25 1.5563 angle_coeff @angle:cc-ss-os harmonic 94.7 98.81 # SOURCE3 2 2.1583 angle_coeff @angle:cc-ss-ss harmonic 74.9 93.80 # CORR_SOURCE5 31 0.9858 angle_coeff @angle:cd-ss-cd harmonic 78.0 90.24 # SOURCE3_SOURCE5 652 1.5043 angle_coeff @angle:cd-ss-n harmonic 96.8 93.58 # SOURCE3_SOURCE5 6 2.0175 angle_coeff @angle:cd-ss-na harmonic 93.8 99.33 # SOURCE3 18 2.5847 angle_coeff @angle:cd-ss-nd harmonic 99.5 93.22 # CORR_SOURCE5 25 1.5563 angle_coeff @angle:cd-ss-os harmonic 94.7 98.81 # SOURCE3 2 angle_coeff @angle:cd-ss-ss harmonic 74.9 93.80 # CORR_SOURCE5 31 0.9858 angle_coeff @angle:cl-ss-cl harmonic 90.1 103.37 # SOURCE3 1 angle_coeff @angle:cx-ss-cx harmonic 102.2 48.30 # SOURCE2 1 angle_coeff @angle:f-ss-f harmonic 129.7 98.30 # SOURCE2 1 angle_coeff @angle:f-ss-ss harmonic 90.1 108.30 # SOURCE2 1 angle_coeff @angle:i-ss-i harmonic 72.6 106.29 # SOURCE3 1 angle_coeff @angle:n1-ss-n1 harmonic 128.8 96.96 # HF/6-31G* 1 angle_coeff @angle:n2-ss-n2 harmonic 125.3 96.75 # SOURCE3 1 angle_coeff @angle:n3-ss-n3 harmonic 117.1 102.34 # SOURCE3 1 angle_coeff @angle:n4-ss-n4 harmonic 112.0 101.19 # SOURCE3 1 angle_coeff @angle:na-ss-na harmonic 116.2 102.81 # SOURCE3 1 angle_coeff @angle:nc-ss-nc harmonic 126.8 97.99 # CORR_SOURCE5 29 0.5000 angle_coeff @angle:nd-ss-nd harmonic 126.8 97.99 # CORR_SOURCE5 29 0.5000 angle_coeff @angle:nh-ss-nh harmonic 115.0 107.89 # SOURCE3 1 angle_coeff @angle:n-ss-n harmonic 116.5 103.10 # SOURCE3 1 angle_coeff @angle:no-ss-no harmonic 108.2 106.43 # SOURCE3 1 angle_coeff @angle:oh-ss-oh harmonic 118.4 104.25 # SOURCE3 1 angle_coeff @angle:o-ss-o harmonic 124.0 119.30 # SOURCE2 1 angle_coeff @angle:o-ss-p5 harmonic 114.3 106.41 # SOURCE3 1 angle_coeff @angle:o-ss-s6 harmonic 89.5 105.39 # SOURCE3 1 angle_coeff @angle:os-ss-os harmonic 118.0 102.99 # SOURCE3 1 angle_coeff @angle:o-ss-ss harmonic 88.2 112.70 # SOURCE2 1 angle_coeff @angle:p2-ss-p2 harmonic 127.8 99.52 # SOURCE3 1 angle_coeff @angle:p3-ss-p3 harmonic 117.2 101.67 # SOURCE3 1 angle_coeff @angle:p5-ss-p5 harmonic 126.6 87.37 # SOURCE3_SOURCE5 11 1.2491 angle_coeff @angle:s4-ss-s4 harmonic 71.7 96.08 # SOURCE3 1 angle_coeff @angle:s4-ss-s6 harmonic 70.6 101.26 # SOURCE3 1 angle_coeff @angle:s6-ss-s6 harmonic 71.2 101.81 # SOURCE3 1 angle_coeff @angle:sh-ss-sh harmonic 71.0 107.54 # SOURCE3 1 angle_coeff @angle:sh-ss-ss harmonic 71.2 106.53 # SOURCE3 1 angle_coeff @angle:s-ss-s harmonic 67.9 115.04 # SOURCE3 1 angle_coeff @angle:ss-ss-ss harmonic 70.7 107.93 # SOURCE4_SOURCE5 72 1.6368 angle_coeff @angle:c3-sx-ca harmonic 72.2 96.64 # SOURCE4_SOURCE5 41 0.4942 angle_coeff @angle:c3-sx-cc harmonic 73.1 95.18 # SOURCE4_SOURCE5 41 0.6549 angle_coeff @angle:c3-sx-ce harmonic 72.9 95.29 # SOURCE3_SOURCE5 10 0.5723 angle_coeff @angle:c3-sx-cf harmonic 72.9 95.29 # SOURCE3_SOURCE5 7 0.8172 angle_coeff @angle:c3-sx-ne harmonic 93.4 90.06 # SOURCE3 5 1.9627 angle_coeff @angle:c3-sx-nf harmonic 93.4 90.06 # SOURCE3 5 angle_coeff @angle:c3-sx-o harmonic 91.9 107.52 # SOURCE3_SOURCE5 84 0.7996 angle_coeff @angle:c3-sx-pe harmonic 91.5 94.32 # SOURCE3 7 0.5547 angle_coeff @angle:c3-sx-pf harmonic 91.5 94.32 # SOURCE3 7 angle_coeff @angle:c3-sx-px harmonic 88.3 96.46 # SOURCE3 3 1.3351 angle_coeff @angle:c3-sx-py harmonic 88.2 95.67 # SOURCE3 1 angle_coeff @angle:c3-sx-sx harmonic 67.2 91.47 # SOURCE3 4 1.9919 angle_coeff @angle:c3-sx-sy harmonic 68.9 95.47 # SOURCE3 3 2.8422 angle_coeff @angle:ca-sx-ca harmonic 72.9 95.75 # SOURCE3_SOURCE5 14 1.8607 angle_coeff @angle:ca-sx-o harmonic 92.7 107.15 # SOURCE4_SOURCE5 86 0.9103 angle_coeff @angle:c-sx-c3 harmonic 72.5 92.71 # SOURCE3 3 0.3095 angle_coeff @angle:c-sx-c harmonic 74.1 86.85 # SOURCE3 1 angle_coeff @angle:cc-sx-o harmonic 94.3 104.81 # SOURCE4_SOURCE5 45 1.5594 angle_coeff @angle:ce-sx-ce harmonic 73.5 94.96 # SOURCE3 1 angle_coeff @angle:ce-sx-o harmonic 92.5 108.23 # SOURCE3_SOURCE5 27 0.8358 angle_coeff @angle:cf-sx-cf harmonic 73.5 94.96 # SOURCE3 1 angle_coeff @angle:cf-sx-o harmonic 92.5 108.23 # SOURCE3_SOURCE5 22 0.9547 angle_coeff @angle:c-sx-o harmonic 90.9 106.17 # SOURCE3 5 0.9477 angle_coeff @angle:ne-sx-ne harmonic 107.6 106.45 # SOURCE3_SOURCE5 5 1.4815 angle_coeff @angle:ne-sx-o harmonic 114.1 109.81 # SOURCE3_SOURCE5 13 1.0385 angle_coeff @angle:nf-sx-nf harmonic 107.6 106.45 # SOURCE3_SOURCE5 5 1.4815 angle_coeff @angle:nf-sx-o harmonic 114.1 109.81 # SOURCE3_SOURCE5 6 0.5536 angle_coeff @angle:o-sx-pe harmonic 111.8 106.43 # SOURCE3 9 2.8345 angle_coeff @angle:o-sx-pf harmonic 111.8 106.43 # SOURCE3 9 angle_coeff @angle:o-sx-px harmonic 109.1 104.77 # SOURCE3 3 1.9810 angle_coeff @angle:o-sx-py harmonic 106.2 109.13 # SOURCE3 7 5.6840 angle_coeff @angle:o-sx-sx harmonic 79.8 104.65 # SOURCE3 6 3.0524 angle_coeff @angle:o-sx-sy harmonic 85.1 103.41 # SOURCE3 5 0.9618 angle_coeff @angle:pe-sx-pe harmonic 120.1 92.62 # SOURCE3 1 angle_coeff @angle:pf-sx-pf harmonic 120.1 92.62 # SOURCE3 1 angle_coeff @angle:py-sx-py harmonic 133.3 69.23 # SOURCE3 3 17.4143 angle_coeff @angle:sx-sx-sx harmonic 69.1 84.90 # SOURCE3 1 angle_coeff @angle:sy-sx-sy harmonic 69.8 93.52 # SOURCE3 1 angle_coeff @angle:c3-sy-ca harmonic 70.9 103.93 # SOURCE4_SOURCE5 136 0.4172 angle_coeff @angle:c3-sy-cc harmonic 71.8 101.95 # SOURCE4_SOURCE5 32 1.4362 angle_coeff @angle:c3-sy-ce harmonic 71.1 103.53 # SOURCE3_SOURCE5 11 1.3594 angle_coeff @angle:c3-sy-cf harmonic 71.1 103.53 # SOURCE3_SOURCE5 8 1.7429 angle_coeff @angle:c3-sy-ne harmonic 92.4 102.19 # SOURCE3_SOURCE5 11 3.1966 angle_coeff @angle:c3-sy-nf harmonic 92.4 102.19 # SOURCE3_SOURCE5 6 2.3703 angle_coeff @angle:c3-sy-o harmonic 93.8 107.85 # SOURCE3_SOURCE5 283 0.5690 angle_coeff @angle:c3-sy-pe harmonic 85.5 106.03 # SOURCE3 6 2.6117 angle_coeff @angle:c3-sy-pf harmonic 85.5 106.03 # SOURCE3 6 angle_coeff @angle:c3-sy-px harmonic 85.4 103.62 # SOURCE3 3 0.7078 angle_coeff @angle:c3-sy-py harmonic 87.5 103.39 # SOURCE3 3 0.4563 angle_coeff @angle:c3-sy-sx harmonic 66.1 104.64 # SOURCE3 3 4.6276 angle_coeff @angle:c3-sy-sy harmonic 67.5 100.78 # SOURCE3 4 1.1633 angle_coeff @angle:ca-sy-ca harmonic 71.1 104.44 # SOURCE4_SOURCE5 55 1.7845 angle_coeff @angle:ca-sy-cc harmonic 71.0 105.09 # SOURCE4_SOURCE5 10 0.3628 angle_coeff @angle:ca-sy-n3 harmonic 92.2 102.44 # SOURCE4_SOURCE5 407 1.1038 angle_coeff @angle:ca-sy-n harmonic 90.5 105.37 # SOURCE4_SOURCE5 122 1.2203 angle_coeff @angle:ca-sy-ne harmonic 92.5 103.01 # SOURCE4_SOURCE5 36 2.1672 angle_coeff @angle:ca-sy-nh harmonic 90.5 105.50 # SOURCE4_SOURCE5 205 1.5936 angle_coeff @angle:ca-sy-o harmonic 94.3 108.35 # SOURCE3_SOURCE5 1362 0.6985 angle_coeff @angle:ca-sy-oh harmonic 93.8 101.30 # SOURCE4_SOURCE5 94 0.8210 angle_coeff @angle:ca-sy-os harmonic 96.8 92.98 # SOURCE3 1 angle_coeff @angle:c-sy-c3 harmonic 70.4 101.25 # SOURCE3 3 1.1850 angle_coeff @angle:c-sy-c harmonic 69.9 99.81 # SOURCE3 1 angle_coeff @angle:cc-sy-n3 harmonic 92.4 102.53 # CORR_SOURCE5 35 0.5689 angle_coeff @angle:cc-sy-o harmonic 94.8 107.89 # CORR_SOURCE5 130 0.8911 angle_coeff @angle:cd-sy-n3 harmonic 92.4 102.53 # CORR_SOURCE5 35 0.5689 angle_coeff @angle:cd-sy-nh harmonic 94.5 97.20 # SOURCE4_SOURCE5 12 0.2429 angle_coeff @angle:cd-sy-o harmonic 94.8 107.89 # CORR_SOURCE5 130 0.8911 angle_coeff @angle:ce-sy-ce harmonic 71.8 102.78 # SOURCE3 1 angle_coeff @angle:ce-sy-o harmonic 94.4 108.38 # SOURCE3_SOURCE5 66 0.9753 angle_coeff @angle:cf-sy-cf harmonic 71.8 102.78 # SOURCE3 1 angle_coeff @angle:cf-sy-o harmonic 94.4 108.38 # SOURCE3_SOURCE5 56 1.0516 angle_coeff @angle:c-sy-o harmonic 91.7 107.48 # SOURCE3_SOURCE5 16 0.7996 angle_coeff @angle:n2-sy-o harmonic 121.9 123.53 # SOURCE4 6 1.2388 angle_coeff @angle:n3-sy-ne harmonic 120.0 101.93 # SOURCE4_SOURCE5 15 1.4395 angle_coeff @angle:n3-sy-o harmonic 123.4 107.13 # SOURCE4_SOURCE5 863 1.1609 angle_coeff @angle:na-sy-na harmonic 119.4 98.04 # SOURCE3 1 angle_coeff @angle:nc-sy-nc harmonic 132.6 98.04 # SOURCE3 2 angle_coeff @angle:nd-sy-nd harmonic 132.6 98.04 # SOURCE3 2 angle_coeff @angle:ne-sy-ne harmonic 122.9 98.62 # SOURCE3 1 angle_coeff @angle:ne-sy-o harmonic 123.2 109.65 # SOURCE3_SOURCE5 101 1.9902 angle_coeff @angle:nf-sy-nf harmonic 122.9 98.62 # SOURCE3 1 angle_coeff @angle:nf-sy-o harmonic 123.2 109.65 # SOURCE3_SOURCE5 87 1.9451 angle_coeff @angle:nh-sy-o harmonic 123.1 106.23 # SOURCE4_SOURCE5 319 1.7353 angle_coeff @angle:n-sy-o harmonic 122.2 107.54 # SOURCE4_SOURCE5 155 1.8699 angle_coeff @angle:o-sy-o harmonic 126.4 121.41 # SOURCE3_SOURCE5 734 0.8526 angle_coeff @angle:o-sy-oh harmonic 126.0 106.68 # SOURCE3_SOURCE5 166 0.5588 angle_coeff @angle:o-sy-os harmonic 123.1 107.52 # SOURCE4_SOURCE5 38 1.6656 angle_coeff @angle:o-sy-pe harmonic 109.5 106.90 # SOURCE3 12 1.4524 angle_coeff @angle:o-sy-pf harmonic 109.5 106.90 # SOURCE3 12 angle_coeff @angle:o-sy-px harmonic 108.1 106.17 # SOURCE3 6 0.7059 angle_coeff @angle:o-sy-py harmonic 111.2 106.67 # SOURCE3 10 0.6478 angle_coeff @angle:o-sy-sx harmonic 84.0 106.33 # SOURCE3 10 2.0456 angle_coeff @angle:o-sy-sy harmonic 84.2 106.19 # SOURCE3 12 0.1754 angle_coeff @angle:py-sy-py harmonic 112.3 104.49 # SOURCE3 1 angle_coeff @angle:sx-sy-sx harmonic 66.8 101.99 # SOURCE3 1 angle_coeff @angle:sy-sy-sy harmonic 66.5 103.29 # SOURCE3 1 angle_coeff @angle:c2-c1-cf harmonic 60.0 179.05 # SOURCE4_SOURCE5 9 0.3913 angle_coeff @angle:c3-c1-ch harmonic 57.7 178.43 # SOURCE4_SOURCE5 95 0.5682 angle_coeff @angle:nf-c1-s harmonic 73.6 175.82 # SOURCE4_SOURCE5 15 0.2067 angle_coeff @angle:br-c2-cf harmonic 64.3 121.53 # SOURCE4_SOURCE5 11 0.7009 angle_coeff @angle:cd-c2-h4 harmonic 49.8 119.85 # SOURCE4_SOURCE5 16 0.8001 angle_coeff @angle:cd-c2-nh harmonic 86.6 123.12 # SOURCE4_SOURCE5 17 1.2171 angle_coeff @angle:cd-c2-o harmonic 91.4 123.59 # SOURCE4_SOURCE5 6 0.0560 angle_coeff @angle:cf-c2-cl harmonic 72.1 123.47 # SOURCE4_SOURCE5 30 1.0225 angle_coeff @angle:cf-c2-h4 harmonic 49.7 122.31 # SOURCE4_SOURCE5 145 1.6214 angle_coeff @angle:cf-c2-na harmonic 86.1 124.17 # SOURCE4_SOURCE5 6 1.9423 angle_coeff @angle:cf-c2-nh harmonic 87.8 120.71 # SOURCE4_SOURCE5 150 2.3947 angle_coeff @angle:cf-c2-no harmonic 86.1 119.65 # SOURCE4_SOURCE5 5 0.9817 angle_coeff @angle:cf-c2-o harmonic 92.0 123.37 # SOURCE4_SOURCE5 9 1.0481 angle_coeff @angle:cf-c2-oh harmonic 88.6 123.13 # SOURCE4_SOURCE5 62 1.7479 angle_coeff @angle:cf-c2-os harmonic 88.0 122.80 # SOURCE4_SOURCE5 98 2.2743 angle_coeff @angle:h4-c2-nf harmonic 64.9 119.51 # SOURCE4_SOURCE5 42 1.6302 angle_coeff @angle:h5-c2-nf harmonic 64.7 119.85 # SOURCE4_SOURCE5 27 1.3790 angle_coeff @angle:nf-c2-os harmonic 114.2 118.76 # SOURCE4 5 angle_coeff @angle:nf-c2-ss harmonic 82.2 120.51 # SOURCE4_SOURCE5 23 2.4188 angle_coeff @angle:n-c2-nf harmonic 109.3 125.34 # SOURCE4_SOURCE5 15 1.5591 angle_coeff @angle:ca-c3-cf harmonic 65.6 112.21 # SOURCE4_SOURCE5 93 1.2595 angle_coeff @angle:cd-c3-cx harmonic 65.7 112.40 # 5/2017 1 angle_coeff @angle:c-c3-cf harmonic 65.5 111.89 # SOURCE4_SOURCE5 59 1.5769 angle_coeff @angle:cd-c3-hx harmonic 47.6 111.01 # SOURCE4_SOURCE5 10 0.7123 angle_coeff @angle:cd-c3-n2 harmonic 84.6 110.31 # SOURCE4_SOURCE5 21 0.5628 angle_coeff @angle:cd-c3-n4 harmonic 81.5 115.58 # SOURCE4_SOURCE5 6 1.1723 angle_coeff @angle:cd-c3-na harmonic 83.6 113.15 # SOURCE4_SOURCE5 10 0.6466 angle_coeff @angle:cd-c3-p5 harmonic 79.5 116.23 # SOURCE4_SOURCE5 6 0.7766 angle_coeff @angle:cf-c3-cf harmonic 65.8 111.47 # SOURCE4_SOURCE5 35 0.5985 angle_coeff @angle:cf-c3-n harmonic 84.3 110.22 # SOURCE4_SOURCE5 10 1.0919 angle_coeff @angle:cf-c3-oh harmonic 85.0 111.19 # SOURCE4_SOURCE5 57 1.5702 angle_coeff @angle:cf-c3-os harmonic 85.4 109.50 # SOURCE4_SOURCE5 55 1.8883 angle_coeff @angle:cf-c3-ss harmonic 63.3 110.72 # SOURCE4_SOURCE5 12 1.7025 angle_coeff @angle:cd-ca-cq harmonic 66.0 124.30 # SOURCE4_SOURCE5 10 0.6423 angle_coeff @angle:cf-ca-na harmonic 84.1 119.92 # SOURCE4_SOURCE5 29 0.5242 angle_coeff @angle:ch-ca-cq harmonic 67.3 121.53 # SOURCE4_SOURCE5 12 0.1831 angle_coeff @angle:cl-ca-cq harmonic 71.7 120.39 # SOURCE4_SOURCE5 34 0.5366 angle_coeff @angle:cq-ca-f harmonic 88.8 119.42 # SOURCE4_SOURCE5 30 0.2799 angle_coeff @angle:cq-ca-h4 harmonic 48.4 120.09 # SOURCE4_SOURCE5 35 0.4098 angle_coeff @angle:cq-ca-na harmonic 90.7 108.79 # SOURCE4_SOURCE5 349 0.5003 angle_coeff @angle:cq-ca-nb harmonic 86.4 123.58 # SOURCE4_SOURCE5 79 0.8527 angle_coeff @angle:cq-ca-nh harmonic 85.7 121.56 # SOURCE4_SOURCE5 19 0.6123 angle_coeff @angle:cq-ca-oh harmonic 86.6 120.85 # SOURCE4_SOURCE5 29 1.4592 angle_coeff @angle:cq-ca-ss harmonic 66.0 111.17 # SOURCE4_SOURCE5 16 2.4162 angle_coeff @angle:ca-c-nf harmonic 85.3 114.71 # SOURCE4_SOURCE5 9 0.7464 angle_coeff @angle:br-cd-c harmonic 65.2 116.28 # SOURCE4_SOURCE5 24 1.3164 angle_coeff @angle:br-cd-cd harmonic 63.4 124.05 # SOURCE4_SOURCE5 23 1.9356 angle_coeff @angle:br-cd-cc harmonic 63.7 124.23 # SOURCE4_SOURCE5 84 2.2845 angle_coeff @angle:br-cd-na harmonic 80.6 121.58 # SOURCE4_SOURCE5 13 0.9881 angle_coeff @angle:ca-cd-cf harmonic 64.3 127.01 # SOURCE4_SOURCE5 27 1.6430 angle_coeff @angle:ca-cd-nh harmonic 84.3 122.13 # SOURCE4_SOURCE5 11 2.0536 angle_coeff @angle:cd-c-cf harmonic 66.4 115.57 # SOURCE4_SOURCE5 8 1.2130 angle_coeff @angle:cd-cd-f harmonic 88.4 119.19 # SOURCE4_SOURCE5 19 1.0481 angle_coeff @angle:c-cd-ch harmonic 67.0 117.88 # SOURCE4_SOURCE5 19 0.6396 angle_coeff @angle:cd-cd-sy harmonic 61.1 128.25 # SOURCE4_SOURCE5 12 0.8482 angle_coeff @angle:cc-cd-f harmonic 89.6 121.19 # SOURCE4_SOURCE5 54 0.6386 angle_coeff @angle:cc-cd-no harmonic 82.9 128.69 # SOURCE4_SOURCE5 197 1.4212 angle_coeff @angle:c-cd-f harmonic 87.8 116.98 # SOURCE4_SOURCE5 33 0.4384 angle_coeff @angle:ch-cd-na harmonic 84.9 122.61 # SOURCE4_SOURCE5 7 1.0826 angle_coeff @angle:ch-cd-ss harmonic 63.8 120.73 # SOURCE4_SOURCE5 15 0.9326 angle_coeff @angle:cd-c-h4 harmonic 47.6 114.83 # SOURCE4_SOURCE5 20 0.4400 angle_coeff @angle:cl-cd-na harmonic 90.5 121.12 # SOURCE4_SOURCE5 25 0.9015 angle_coeff @angle:cl-cd-ss harmonic 71.9 119.85 # SOURCE4_SOURCE5 16 0.8775 angle_coeff @angle:c-cd-nf harmonic 84.5 119.88 # SOURCE4 6 angle_coeff @angle:cd-c-s harmonic 64.0 126.28 # SOURCE4_SOURCE5 57 2.2083 angle_coeff @angle:cd-c-ss harmonic 64.4 112.40 # SOURCE4_SOURCE5 32 1.0830 angle_coeff @angle:cx-cd-nc harmonic 85.6 119.81 # 5/2017 2 angle_coeff @angle:cx-cd-os harmonic 85.4 118.07 # SOURCE4_SOURCE5 13 0.0898 angle_coeff @angle:cc-c-cx harmonic 65.4 117.59 # 5/2017 1 angle_coeff @angle:cc-c-nc harmonic 86.5 113.75 # SOURCE4_SOURCE5 14 0.0860 angle_coeff @angle:cf-c-cx harmonic 65.0 117.91 # 5/2017 13 0.7631 angle_coeff @angle:cf-c-h4 harmonic 47.2 114.89 # SOURCE4_SOURCE5 94 0.4993 angle_coeff @angle:cf-c-ss harmonic 64.8 110.49 # SOURCE4_SOURCE5 8 0.5728 angle_coeff @angle:na-cd-no harmonic 105.3 124.59 # SOURCE4_SOURCE5 114 0.8160 angle_coeff @angle:na-cd-oh harmonic 111.7 117.48 # SOURCE4_SOURCE5 23 1.0304 angle_coeff @angle:na-cd-sx harmonic 79.7 117.02 # SOURCE4_SOURCE5 19 0.3766 angle_coeff @angle:na-cd-sy harmonic 79.5 120.46 # SOURCE4_SOURCE5 8 1.7069 angle_coeff @angle:nd-cd-no harmonic 106.9 121.73 # SOURCE4_SOURCE5 10 0.8384 angle_coeff @angle:nc-cd-nc harmonic 110.8 128.07 # SOURCE4_SOURCE5 10 0.4198 angle_coeff @angle:nc-cd-nf harmonic 107.8 129.01 # SOURCE4_SOURCE5 13 1.6879 angle_coeff @angle:nc-cd-no harmonic 108.2 122.75 # SOURCE4_SOURCE5 64 0.2909 angle_coeff @angle:nc-cd-sh harmonic 79.2 124.97 # SOURCE4_SOURCE5 13 0.8081 angle_coeff @angle:nc-cd-sx harmonic 76.8 127.74 # SOURCE4_SOURCE5 19 0.3234 angle_coeff @angle:nc-cd-sy harmonic 79.3 123.03 # SOURCE4_SOURCE5 20 1.2273 angle_coeff @angle:nf-cd-ss harmonic 81.7 117.03 # SOURCE4_SOURCE5 10 0.2421 angle_coeff @angle:n-cd-n2 harmonic 112.9 119.42 # SOURCE4_SOURCE5 13 0.1189 angle_coeff @angle:no-cd-os harmonic 109.1 117.55 # SOURCE4_SOURCE5 82 0.2764 angle_coeff @angle:no-cd-ss harmonic 79.7 121.06 # SOURCE4_SOURCE5 23 0.2526 angle_coeff @angle:ca-cc-cf harmonic 66.7 124.90 # SOURCE4_SOURCE5 32 1.6591 angle_coeff @angle:ca-cc-na harmonic 83.6 123.45 # SOURCE4 39 angle_coeff @angle:cd-cc-cg harmonic 67.1 125.79 # SOURCE4_SOURCE5 54 1.7418 angle_coeff @angle:cd-cc-cy harmonic 66.4 121.68 # 5/2017 4 2.0175 angle_coeff @angle:cd-cc-nd harmonic 88.1 123.82 # SOURCE4_SOURCE5 14 0.3678 angle_coeff @angle:cc-cc-cy harmonic 64.6 124.39 # 5/2017 2 0.0292 angle_coeff @angle:cf-cc-nc harmonic 86.6 123.98 # SOURCE4_SOURCE5 5 2.4219 angle_coeff @angle:c-cc-h4 harmonic 47.1 118.19 # SOURCE4_SOURCE5 8 0.2226 angle_coeff @angle:na-cc-nh harmonic 110.8 117.28 # SOURCE4_SOURCE5 54 1.7570 angle_coeff @angle:na-cc-ss harmonic 83.7 111.46 # SOURCE4 20 angle_coeff @angle:nc-cc-nc harmonic 107.6 125.70 # SOURCE4_SOURCE5 18 0.6787 angle_coeff @angle:oh-cc-os harmonic 115.4 111.61 # SOURCE4_SOURCE5 6 1.1909 angle_coeff @angle:c2-cf-cl harmonic 72.1 119.76 # SOURCE4_SOURCE5 38 1.3369 angle_coeff @angle:c2-cf-h4 harmonic 49.2 124.55 # SOURCE4_SOURCE5 32 1.8945 angle_coeff @angle:c2-cf-n1 harmonic 91.3 118.23 # SOURCE4_SOURCE5 11 1.2780 angle_coeff @angle:c2-cf-na harmonic 87.2 119.19 # SOURCE4_SOURCE5 5 0.8452 angle_coeff @angle:c2-cf-oh harmonic 88.0 123.70 # SOURCE4_SOURCE5 17 1.7138 angle_coeff @angle:c3-cf-ch harmonic 66.0 117.22 # SOURCE4_SOURCE5 26 1.7890 angle_coeff @angle:c3-cf-ne harmonic 84.4 120.68 # SOURCE4_SOURCE5 7 2.0560 angle_coeff @angle:c3-cf-nh harmonic 82.7 119.56 # SOURCE4_SOURCE5 5 1.0524 angle_coeff @angle:ca-cf-cf harmonic 65.7 119.54 # SOURCE4_SOURCE5 18 1.9239 angle_coeff @angle:ca-cf-cl harmonic 72.2 114.59 # SOURCE4_SOURCE5 8 0.9719 angle_coeff @angle:ca-cf-h4 harmonic 47.0 116.99 # SOURCE4_SOURCE5 181 1.0407 angle_coeff @angle:ca-cf-nh harmonic 85.5 115.58 # SOURCE4_SOURCE5 147 1.1060 angle_coeff @angle:ca-cf-os harmonic 85.8 115.91 # SOURCE4_SOURCE5 17 1.5899 angle_coeff @angle:ca-cf-ss harmonic 63.4 117.52 # SOURCE4_SOURCE5 9 1.2901 angle_coeff @angle:c-cf-ca harmonic 65.5 118.28 # SOURCE4_SOURCE5 17 1.7879 angle_coeff @angle:cd-cf-cc harmonic 65.3 130.61 # SOURCE4_SOURCE5 19 0.8270 angle_coeff @angle:c-cf-cf harmonic 65.2 120.98 # SOURCE4_SOURCE5 37 2.3876 angle_coeff @angle:c-cf-ch harmonic 66.5 118.42 # SOURCE4_SOURCE5 34 1.0602 angle_coeff @angle:cd-cf-h4 harmonic 47.9 115.68 # SOURCE4_SOURCE5 48 0.8279 angle_coeff @angle:c-cf-cl harmonic 71.8 115.47 # SOURCE4_SOURCE5 19 1.2383 angle_coeff @angle:cd-cf-nh harmonic 85.3 118.05 # SOURCE4_SOURCE5 13 1.6005 angle_coeff @angle:c-cf-cy harmonic 74.7 88.44 # SOURCE4_SOURCE5 34 1.2419 angle_coeff @angle:cf-cf-cl harmonic 71.6 117.22 # SOURCE4_SOURCE5 23 1.1321 angle_coeff @angle:cf-cf-oh harmonic 86.7 116.85 # SOURCE4_SOURCE5 19 1.5331 angle_coeff @angle:ce-cf-cy harmonic 62.2 137.58 # SOURCE4_SOURCE5 18 1.4229 angle_coeff @angle:ce-cf-h4 harmonic 49.3 122.95 # SOURCE4_SOURCE5 18 1.1766 angle_coeff @angle:ce-cf-n1 harmonic 90.5 119.94 # SOURCE4_SOURCE5 7 1.8420 angle_coeff @angle:ce-cf-nh harmonic 87.3 121.38 # SOURCE4_SOURCE5 27 1.6583 angle_coeff @angle:ch-cf-n2 harmonic 87.9 121.14 # SOURCE4_SOURCE5 8 0.9418 angle_coeff @angle:c-cf-oh harmonic 86.2 115.76 # SOURCE4_SOURCE5 15 2.2145 angle_coeff @angle:c-cf-os harmonic 86.1 114.67 # SOURCE4_SOURCE5 26 2.3740 angle_coeff @angle:h4-cf-n1 harmonic 64.9 116.64 # SOURCE4_SOURCE5 12 0.5604 angle_coeff @angle:h4-cf-nf harmonic 62.2 115.65 # SOURCE4_SOURCE5 12 1.7190 angle_coeff @angle:n2-cf-os harmonic 114.2 117.95 # SOURCE4_SOURCE5 13 0.4519 angle_coeff @angle:n2-cf-ss harmonic 81.5 117.23 # SOURCE4 6 angle_coeff @angle:nf-cf-nh harmonic 111.3 113.64 # SOURCE4_SOURCE5 29 1.5167 angle_coeff @angle:ne-cf-nh harmonic 112.3 119.27 # SOURCE4_SOURCE5 17 1.8891 angle_coeff @angle:ca-ce-cd harmonic 64.6 130.88 # SOURCE4_SOURCE5 29 1.2258 angle_coeff @angle:c-ce-cc harmonic 66.1 117.82 # SOURCE4_SOURCE5 19 0.9022 angle_coeff @angle:c-ce-n2 harmonic 88.2 114.41 # SOURCE4_SOURCE5 8 1.4615 angle_coeff @angle:h4-ce-nf harmonic 64.3 120.56 # SOURCE4_SOURCE5 33 0.8495 angle_coeff @angle:c1-ch-cd harmonic 58.9 178.61 # SOURCE4_SOURCE5 7 0.3553 angle_coeff @angle:ch-cg-cg harmonic 60.6 179.58 # SOURCE4_SOURCE5 48 0.3197 angle_coeff @angle:n-c-nf harmonic 113.6 110.26 # SOURCE4_SOURCE5 15 1.6743 angle_coeff @angle:ca-cq-na harmonic 86.5 119.50 # SOURCE4_SOURCE5 38 0.8587 angle_coeff @angle:nb-cq-nb harmonic 110.0 125.79 # SOURCE4_SOURCE5 6 0.6645 angle_coeff @angle:cd-cx-hc harmonic 47.5 114.33 # 5/2017 9 0.7607 angle_coeff @angle:cf-cy-h2 harmonic 45.9 117.40 # SOURCE4_SOURCE5 21 0.5798 angle_coeff @angle:cf-cy-n harmonic 94.2 87.94 # SOURCE4_SOURCE5 24 0.2234 angle_coeff @angle:cf-cy-ss harmonic 60.5 120.54 # SOURCE4_SOURCE5 21 2.1971 angle_coeff @angle:cd-n2-na harmonic 91.8 109.24 # SOURCE4_SOURCE5 14 1.5712 angle_coeff @angle:cd-n2-nh harmonic 88.7 118.47 # SOURCE4_SOURCE5 7 1.6660 angle_coeff @angle:c3-n4-cd harmonic 64.4 111.04 # SOURCE4_SOURCE5 11 1.9847 angle_coeff @angle:c3-na-cq harmonic 65.4 119.62 # SOURCE4_SOURCE5 10 0.5495 angle_coeff @angle:ca-na-cq harmonic 67.0 120.86 # SOURCE4_SOURCE5 38 1.4370 angle_coeff @angle:cd-na-cf harmonic 64.7 126.61 # SOURCE4_SOURCE5 8 0.5158 angle_coeff @angle:cq-nb-nb harmonic 86.9 120.96 # SOURCE4_SOURCE5 20 0.6372 angle_coeff @angle:c-n-cf harmonic 63.5 131.38 # SOURCE4_SOURCE5 225 1.7874 angle_coeff @angle:ca-nc-nd harmonic 92.5 108.34 # SOURCE4_SOURCE5 14 0.2755 angle_coeff @angle:c2-nf-ch harmonic 70.2 123.23 # SOURCE4_SOURCE5 27 1.1966 angle_coeff @angle:c-nf-sy harmonic 65.6 116.43 # SOURCE4_SOURCE5 10 2.0084 angle_coeff @angle:c3-nh-ce harmonic 65.1 120.12 # SOURCE4_SOURCE5 32 2.1639 angle_coeff @angle:cd-nh-n2 harmonic 85.5 120.09 # SOURCE4_SOURCE5 16 0.9182 angle_coeff @angle:cd-nh-sy harmonic 63.0 122.52 # SOURCE4_SOURCE5 37 1.3342 angle_coeff @angle:cf-nh-sy harmonic 65.3 113.39 # SOURCE4_SOURCE5 8 1.1060 angle_coeff @angle:hn-n-nd harmonic 62.3 115.42 # SOURCE4_SOURCE5 24 0.7584 angle_coeff @angle:cd-no-o harmonic 87.7 117.49 # SOURCE4_SOURCE5 426 0.5387 angle_coeff @angle:n3-py-nf harmonic 79.4 108.76 # SOURCE4_SOURCE5 18 1.1434 angle_coeff @angle:cd-s6-o harmonic 95.6 103.76 # SOURCE4_SOURCE5 15 0.9562 angle_coeff @angle:cd-sh-hs harmonic 53.6 95.01 # SOURCE4_SOURCE5 15 1.4000 angle_coeff @angle:c-ss-cd harmonic 75.1 94.89 # SOURCE4_SOURCE5 18 1.2231 angle_coeff @angle:c3-sx-cd harmonic 73.1 95.18 # SOURCE4_SOURCE5 24 0.6543 angle_coeff @angle:cd-sx-o harmonic 94.3 104.81 # SOURCE4_SOURCE5 28 1.4279 angle_coeff @angle:c3-sy-cd harmonic 71.8 101.95 # SOURCE4_SOURCE5 20 1.3784 angle_coeff @angle:ca-sy-cd harmonic 71.0 105.09 # SOURCE4_SOURCE5 5 0.3628 angle_coeff @angle:ca-sy-nf harmonic 92.5 103.01 # SOURCE4_SOURCE5 25 2.4137 angle_coeff @angle:cc-sy-nh harmonic 94.5 97.20 # SOURCE4_SOURCE5 6 0.2429 angle_coeff @angle:n3-sy-nf harmonic 120.0 101.93 # SOURCE4_SOURCE5 10 1.4898 angle_coeff @angle:cl-py-ne harmonic 67.2 109.16 # SOURCE5 79 0.9726 angle_coeff @angle:ce-ce-nh harmonic 85.8 116.41 # SOURCE5 70 1.9262 angle_coeff @angle:cp-ca-os harmonic 87.9 116.91 # SOURCE5 38 1.2997 angle_coeff @angle:ca-cc-ca harmonic 65.3 122.94 # SOURCE5 37 2.3284 angle_coeff @angle:h1-c3-i harmonic 39.3 103.88 # SOURCE5 43 0.8359 angle_coeff @angle:h4-c2-h4 harmonic 37.6 117.92 # SOURCE5 46 1.0787 angle_coeff @angle:c-ss-ss harmonic 72.8 97.68 # SOURCE5 29 1.7788 angle_coeff @angle:f-py-ne harmonic 83.7 108.60 # SOURCE5 47 0.7739 angle_coeff @angle:ca-nh-ce harmonic 65.0 127.74 # SOURCE5 32 0.9569 angle_coeff @angle:ce-cx-cx harmonic 64.2 118.62 # 5/2017 40 1.7472 angle_coeff @angle:py-ne-py harmonic 111.0 121.41 # SOURCE5 34 1.5196 angle_coeff @angle:c-cd-ss harmonic 63.0 121.97 # SOURCE5 29 2.1476 angle_coeff @angle:s-p5-ss harmonic 46.4 116.67 # SOURCE5 27 1.1060 angle_coeff @angle:cx-c3-nh harmonic 86.6 103.86 # 5/2017 29 2.2522 angle_coeff @angle:cc-cc-cl harmonic 72.0 119.99 # SOURCE5 43 1.9574 angle_coeff @angle:cd-na-cx harmonic 66.4 116.39 # 5/2017 14 0.5535 angle_coeff @angle:h1-cy-nh harmonic 61.8 110.00 # 5/2017 2 1.8569 angle_coeff @angle:h5-c-os harmonic 64.0 113.09 # SOURCE5 20 0.1826 angle_coeff @angle:c2-c3-n4 harmonic 81.9 113.64 # SOURCE5 18 2.3563 angle_coeff @angle:c2-cx-c3 harmonic 65.2 115.48 # 5/2017 22 1.1986 angle_coeff @angle:c3-c2-cx harmonic 64.8 117.87 # 5/2017 20 2.2886 angle_coeff @angle:br-cx-cx harmonic 62.7 119.04 # 5/2017 21 0.7114 angle_coeff @angle:cc-cf-ch harmonic 68.2 122.27 # SOURCE5 30 0.9028 angle_coeff @angle:c3-c3-sx harmonic 63.1 110.50 # SOURCE5 14 1.4461 angle_coeff @angle:ca-cy-hc harmonic 46.4 114.53 # 5/2017 17 1.6221 angle_coeff @angle:cx-c1-n1 harmonic 74.2 178.25 # 5/2017 17 0.8798 angle_coeff @angle:cl-py-cl harmonic 61.6 101.95 # SOURCE5 12 0.7596 angle_coeff @angle:c2-ce-cx harmonic 66.4 122.74 # 5/2017 23 1.5745 angle_coeff @angle:c3-c-cx harmonic 64.6 116.04 # 5/2017 14 1.1793 angle_coeff @angle:cf-cc-os harmonic 87.2 123.07 # SOURCE5 15 1.3662 angle_coeff @angle:cd-cd-cl harmonic 72.0 119.99 # SOURCE5 43 1.9574 angle_coeff @angle:c3-py-ca harmonic 46.1 107.27 # SOURCE5 20 1.8136 angle_coeff @angle:c3-c3-py harmonic 80.6 111.57 # SOURCE5 14 1.9142 angle_coeff @angle:c3-py-s harmonic 46.2 113.85 # SOURCE5 14 0.3847 angle_coeff @angle:ca-c-cx harmonic 64.9 117.66 # 5/2017 20 1.5268 angle_coeff @angle:ce-ce-os harmonic 86.8 115.19 # SOURCE5 15 2.1777 angle_coeff @angle:c3-n4-cx harmonic 62.6 117.29 # SOURCE5 15 0.3164 angle_coeff @angle:h4-ce-sy harmonic 42.6 115.00 # SOURCE5 20 1.1588 angle_coeff @angle:hx-cy-n4 harmonic 60.5 106.00 # 5/2017 2 0.1412 angle_coeff @angle:cy-no-o harmonic 84.2 116.83 # 5/2017 17 1.1181 angle_coeff @angle:cc-cd-cx harmonic 66.1 124.15 # 5/2017 10 1.8770 angle_coeff @angle:ca-nb-na harmonic 87.3 118.78 # SOURCE5 10 0.6408 angle_coeff @angle:cl-c3-cy harmonic 71.1 111.89 # 5/2017 12 0.7377 angle_coeff @angle:f-c2-h4 harmonic 66.2 112.05 # SOURCE5 13 0.7763 angle_coeff @angle:ca-py-s harmonic 46.0 116.31 # SOURCE5 11 1.2602 angle_coeff @angle:cl-c3-cx harmonic 71.6 110.76 # 5/2017 9 1.3315 angle_coeff @angle:ca-nh-cy harmonic 64.7 123.81 # 5/2017 2 2.0914 angle_coeff @angle:cy-cy-no harmonic 79.8 115.43 # 5/2017 15 1.0848 angle_coeff @angle:ce-n1-n1 harmonic 77.6 177.62 # SOURCE5 10 0.5740 angle_coeff @angle:cy-cy-hx harmonic 45.0 115.92 # 5/2017 9 1.5918 angle_coeff @angle:ce-n-hn harmonic 48.1 113.83 # SOURCE5 11 1.3642 angle_coeff @angle:c3-cx-cu harmonic 64.0 120.91 # 5/2017 11 0.4272 angle_coeff @angle:cf-cf-ne harmonic 86.6 120.79 # SOURCE5 9 1.8014 angle_coeff @angle:f-p5-na harmonic 88.7 89.26 # SOURCE5 12 1.2991 angle_coeff @angle:h4-ce-nh harmonic 62.3 115.58 # SOURCE5 10 0.8050 angle_coeff @angle:ne-c-s harmonic 82.1 124.23 # SOURCE5 9 1.7990 angle_coeff @angle:ca-os-py harmonic 83.0 123.31 # SOURCE5 12 0.8994 angle_coeff @angle:cf-ce-cl harmonic 71.4 121.94 # SOURCE5 20 1.2372 angle_coeff @angle:cy-cy-n4 harmonic 81.5 110.88 # 5/2017 4 0.7688 angle_coeff @angle:na-cc-sh harmonic 79.2 122.95 # SOURCE5 9 1.1542 angle_coeff @angle:nb-na-o harmonic 113.4 118.13 # SOURCE5 11 0.6838 angle_coeff @angle:c-cx-n3 harmonic 83.0 116.37 # 5/2017 2 0.1235 angle_coeff @angle:cd-cy-hc harmonic 48.3 107.20 # 5/2017 8 0.5300 angle_coeff @angle:f-c3-no harmonic 111.1 107.76 # SOURCE5 11 0.3179 angle_coeff @angle:ce-cd-na harmonic 86.0 124.93 # SOURCE5 9 0.9918 angle_coeff @angle:cq-cp-cq harmonic 69.7 108.02 # SOURCE5 24 0.5633 angle_coeff @angle:os-py-s harmonic 59.8 116.22 # SOURCE5 11 0.4580 angle_coeff @angle:c-c3-cy harmonic 65.4 110.88 # 5/2017 9 1.4172 angle_coeff @angle:cy-c2-ha harmonic 45.8 118.59 # 5/2017 5 1.8406 angle_coeff @angle:cp-cq-cp harmonic 69.7 108.02 # SOURCE5 24 0.5633 angle_coeff @angle:cx-cu-cx harmonic 90.2 63.19 # 5/2017 12 0.2140 angle_coeff @angle:cu-c2-ha harmonic 50.4 121.49 # 5/2017 12 0.1524 angle_coeff @angle:cd-ce-cg harmonic 68.2 122.27 # SOURCE5 30 0.9028 angle_coeff @angle:cf-ne-ne harmonic 87.9 113.17 # SOURCE5 15 1.6715 angle_coeff @angle:c3-c2-no harmonic 82.8 115.94 # SOURCE5 9 0.9963 angle_coeff @angle:f-cy-f harmonic 120.2 108.56 # 5/2017 9 1.2393 angle_coeff @angle:c2-cy-hc harmonic 46.9 112.80 # 5/2017 10 0.5936 angle_coeff @angle:c3-c2-cy harmonic 64.2 117.99 # 5/2017 10 1.8958 angle_coeff @angle:c-ce-h4 harmonic 46.7 118.08 # SOURCE5 8 2.4522 angle_coeff @angle:cf-cc-n harmonic 86.2 124.20 # SOURCE5 10 0.8706 angle_coeff @angle:cd-cc-i harmonic 60.1 124.28 # SOURCE5 14 1.7120 angle_coeff @angle:ce-cf-cl harmonic 71.4 121.94 # SOURCE5 20 1.2372 angle_coeff @angle:cl-c3-p5 harmonic 92.5 109.52 # SOURCE5 9 0.8307 angle_coeff @angle:c2-c3-no harmonic 83.7 107.19 # SOURCE5 9 0.5470 angle_coeff @angle:ce-nf-nf harmonic 87.9 113.17 # SOURCE5 15 1.6715 angle_coeff @angle:c1-c3-cx harmonic 66.5 112.35 # 5/2017 11 0.3186 angle_coeff @angle:ce-c3-h2 harmonic 46.9 112.27 # SOURCE5 9 0.2011 angle_coeff @angle:na-cd-na harmonic 115.9 106.60 # SOURCE5 10 1.3968 angle_coeff @angle:cx-cx-n4 harmonic 80.4 118.73 # 5/2017 2 0.1804 angle_coeff @angle:c1-cx-hc harmonic 48.4 114.86 # 5/2017 6 0.1269 angle_coeff @angle:cg-ca-nb harmonic 87.9 116.87 # SOURCE5 10 0.6088 angle_coeff @angle:ce-c2-f harmonic 90.0 122.62 # SOURCE5 11 1.4117 angle_coeff @angle:cp-ca-cq harmonic 71.0 111.52 # SOURCE5 8 0.0849 angle_coeff @angle:cl-py-nf harmonic 67.2 109.16 # SOURCE5 79 0.9726 angle_coeff @angle:ca-c3-cy harmonic 65.2 112.32 # 5/2017 7 0.8064 angle_coeff @angle:ch-cd-nd harmonic 85.0 123.03 # SOURCE5 7 0.2371 angle_coeff @angle:h1-cy-ss harmonic 41.6 111.82 # 5/2017 1 angle_coeff @angle:h5-cc-n2 harmonic 64.0 123.28 # SOURCE5 5 1.2554 angle_coeff @angle:cc-na-cy harmonic 64.0 126.88 # 5/2017 8 1.2393 angle_coeff @angle:c-c3-no harmonic 83.4 106.99 # SOURCE5 8 1.0618 angle_coeff @angle:c3-py-c3 harmonic 46.1 105.72 # SOURCE5 10 2.4094 angle_coeff @angle:hx-c3-n3 harmonic 60.7 111.73 # SOURCE5 10 0.1463 angle_coeff @angle:cf-cf-nh harmonic 85.8 116.41 # SOURCE5 70 1.9262 angle_coeff @angle:c3-n3-py harmonic 81.5 118.27 # SOURCE5 8 1.5513 angle_coeff @angle:h5-c2-os harmonic 64.7 110.95 # SOURCE5 9 1.4177 angle_coeff @angle:cc-c3-ce harmonic 66.3 110.89 # SOURCE5 7 2.0183 angle_coeff @angle:n4-c3-p5 harmonic 104.1 106.09 # SOURCE5 10 1.7975 angle_coeff @angle:ne-cd-ss harmonic 79.5 126.00 # SOURCE5 6 1.6775 angle_coeff @angle:na-cd-ne harmonic 111.3 122.47 # SOURCE5 7 2.4448 angle_coeff @angle:cl-c3-h3 harmonic 48.7 107.66 # SOURCE5 10 0.1942 angle_coeff @angle:h5-c-s harmonic 44.0 123.51 # SOURCE5 6 0.5125 angle_coeff @angle:cf-ce-ss harmonic 63.7 120.95 # SOURCE5 15 1.8784 angle_coeff @angle:c3-c2-f harmonic 87.7 113.28 # SOURCE5 8 1.0861 angle_coeff @angle:h4-c2-oh harmonic 64.5 114.61 # SOURCE5 8 1.2250 angle_coeff @angle:ne-ce-nf harmonic 108.3 127.96 # SOURCE5 10 1.2321 angle_coeff @angle:cc-n-cd harmonic 67.1 121.05 # SOURCE5 7 0.3580 angle_coeff @angle:f-py-f harmonic 90.4 97.51 # SOURCE5 5 0.2281 angle_coeff @angle:n-cc-os harmonic 110.4 119.02 # SOURCE5 8 1.4066 angle_coeff @angle:cq-cp-nb harmonic 85.9 120.01 # SOURCE5 14 1.1266 angle_coeff @angle:c-c-s harmonic 64.0 121.31 # SOURCE5 8 0.9033 angle_coeff @angle:cf-ce-os harmonic 88.4 120.23 # SOURCE5 8 2.3122 angle_coeff @angle:br-ce-c2 harmonic 64.2 120.52 # SOURCE5 8 0.4148 angle_coeff @angle:cp-nb-na harmonic 87.5 118.11 # SOURCE5 5 0.5760 angle_coeff @angle:n-s6-oh harmonic 123.3 97.30 # SOURCE5 8 0.9381 angle_coeff @angle:cd-c3-h2 harmonic 47.7 110.47 # SOURCE5 12 1.1111 angle_coeff @angle:nb-ca-sy harmonic 81.3 115.73 # SOURCE5 6 0.4033 angle_coeff @angle:na-sy-o harmonic 123.0 105.30 # SOURCE5 5 1.0811 angle_coeff @angle:hx-cx-hx harmonic 38.0 115.77 # 5/2017 9 0.0901 angle_coeff @angle:cd-cf-ne harmonic 86.1 122.39 # SOURCE5 7 1.4919 angle_coeff @angle:h5-c-oh harmonic 65.3 109.49 # SOURCE5 7 0.3600 angle_coeff @angle:cy-n-cy harmonic 71.4 94.55 # SOURCE5 5 0.6286 angle_coeff @angle:br-c3-no harmonic 81.1 106.96 # SOURCE5 6 2.2092 angle_coeff @angle:c2-ss-s4 harmonic 73.2 92.42 # SOURCE5 8 0.4009 angle_coeff @angle:c3-nh-o harmonic 85.5 117.53 # SOURCE5 7 1.0041 angle_coeff @angle:br-cc-ss harmonic 65.7 120.06 # SOURCE5 6 0.2609 angle_coeff @angle:c-ce-ss harmonic 64.5 113.23 # SOURCE5 6 1.9344 angle_coeff @angle:c3-n-n3 harmonic 82.1 117.56 # SOURCE5 6 2.4546 angle_coeff @angle:h5-ca-na harmonic 62.5 115.80 # SOURCE5 8 0.4738 angle_coeff @angle:n2-nh-oh harmonic 106.3 117.89 # SOURCE5 6 0.2008 angle_coeff @angle:c2-c3-p5 harmonic 80.8 112.22 # SOURCE5 6 0.6523 angle_coeff @angle:c3-cx-nh harmonic 86.2 106.88 # 5/2017 1 angle_coeff @angle:c2-cc-ss harmonic 62.7 127.48 # SOURCE5 6 0.3389 angle_coeff @angle:c-ca-na harmonic 84.3 117.81 # SOURCE5 7 2.2477 angle_coeff @angle:cl-c2-n2 harmonic 91.8 121.45 # SOURCE5 8 0.8251 angle_coeff @angle:n2-s4-ne harmonic 122.2 104.29 # SOURCE5 8 0.9503 angle_coeff @angle:nc-c-s harmonic 82.1 124.47 # SOURCE5 7 1.3793 angle_coeff @angle:o-sy-ss harmonic 85.1 107.59 # SOURCE5 7 2.0694 angle_coeff @angle:c2-ce-ss harmonic 63.0 123.86 # SOURCE5 5 1.0553 angle_coeff @angle:c3-cx-ca harmonic 64.5 117.01 # 5/2017 6 1.1320 angle_coeff @angle:cc-cc-nf harmonic 87.3 121.68 # SOURCE5 7 1.9093 angle_coeff @angle:ca-nd-cd harmonic 73.4 104.24 # SOURCE5 8 0.2625 angle_coeff @angle:cc-n2-oh harmonic 89.3 113.25 # SOURCE5 7 1.6484 angle_coeff @angle:ca-os-sy harmonic 63.8 118.01 # SOURCE5 8 2.0392 angle_coeff @angle:hx-c3-p5 harmonic 54.8 107.59 # SOURCE5 7 1.8329 angle_coeff @angle:ca-ce-n harmonic 83.3 118.99 # SOURCE5 8 0.3821 angle_coeff @angle:h4-ce-sx harmonic 41.7 115.27 # SOURCE5 5 0.1053 angle_coeff @angle:c3-ce-ne harmonic 83.8 116.23 # SOURCE5 5 1.2988 angle_coeff @angle:c1-n1-ce harmonic 61.7 176.87 # SOURCE5 7 0.6686 angle_coeff @angle:c3-n2-cd harmonic 67.9 117.01 # SOURCE5 6 1.8279 angle_coeff @angle:cc-c3-h2 harmonic 47.7 110.47 # SOURCE5 12 1.1111 angle_coeff @angle:ca-ce-cg harmonic 67.2 116.47 # SOURCE5 5 1.0847 angle_coeff @angle:c2-cc-na harmonic 86.7 123.27 # SOURCE5 6 1.9888 angle_coeff @angle:ca-c3-s4 harmonic 63.9 109.52 # SOURCE5 7 1.3239 angle_coeff @angle:n2-cf-nf harmonic 111.8 120.69 # SOURCE5 6 1.4522 angle_coeff @angle:ce-cf-ss harmonic 63.7 120.95 # SOURCE5 15 1.8784 angle_coeff @angle:c3-cx-ss harmonic 62.4 114.17 # 5/2017 4 0.0523 angle_coeff @angle:nh-ce-nh harmonic 108.6 119.71 # SOURCE5 6 0.4946 angle_coeff @angle:cd-c-ne harmonic 87.0 112.22 # SOURCE5 6 0.1806 angle_coeff @angle:na-c3-ss harmonic 82.9 103.15 # SOURCE5 8 0.3361 angle_coeff @angle:cf-cf-os harmonic 86.8 115.19 # SOURCE5 15 2.1777 angle_coeff @angle:cx-c3-h2 harmonic 46.4 114.01 # 5/2017 8 0.8649 angle_coeff @angle:cv-ss-cy harmonic 79.2 82.62 # SOURCE5 8 0.2654 angle_coeff @angle:ss-cy-ss harmonic 63.5 109.96 # 5/2017 1 angle_coeff @angle:ce-cx-os harmonic 82.8 117.21 # SOURCE5 6 1.3466 angle_coeff @angle:nb-ca-ne harmonic 109.0 121.41 # SOURCE5 6 1.6965 angle_coeff @angle:br-ca-nb harmonic 81.7 116.35 # SOURCE5 5 0.4508 angle_coeff @angle:c3-nh-os harmonic 84.4 110.37 # SOURCE5 6 2.4123 angle_coeff @angle:c2-nh-p5 harmonic 81.1 125.90 # SOURCE5 6 1.8594 angle_coeff @angle:br-ca-cp harmonic 63.6 121.39 # SOURCE5 7 0.3403 angle_coeff @angle:cc-ce-cc harmonic 67.2 116.17 # SOURCE5 6 0.4089 angle_coeff @angle:c3-nh-s6 harmonic 63.9 116.49 # SOURCE5 6 0.5375 angle_coeff @angle:cx-c3-na harmonic 82.4 114.78 # 5/2017 7 1.7481 angle_coeff @angle:ca-os-p3 harmonic 85.6 110.46 # SOURCE5 5 0.0025 angle_coeff @angle:ce-cf-sy harmonic 62.9 123.19 # SOURCE5 5 0.3760 angle_coeff @angle:ca-n2-n1 harmonic 92.5 118.48 # SOURCE5 5 0.1464 angle_coeff @angle:cd-cd-no harmonic 82.3 125.95 # SOURCE5 5 2.2787 angle_coeff @angle:na-n2-os harmonic 113.1 104.34 # SOURCE5 6 0.3185 angle_coeff @angle:ce-c3-f harmonic 88.3 110.31 # SOURCE5 6 0.9204 angle_coeff @angle:cx-cc-na harmonic 82.0 127.21 # 5/2017 7 2.0873 angle_coeff @angle:n-n2-na harmonic 113.9 106.04 # SOURCE5 6 0.3975 angle_coeff @angle:c3-cf-cc harmonic 67.1 117.43 # SOURCE5 5 2.0116 angle_coeff @angle:ca-na-cy harmonic 63.6 128.06 # 5/2017 7 0.2603 angle_coeff @angle:h1-c3-py harmonic 54.3 109.38 # SOURCE5 7 0.4767 angle_coeff @angle:cy-s6-cy harmonic 75.5 86.77 # 5/2017 5 1.5405 angle_coeff @angle:ce-ce-s4 harmonic 63.6 119.12 # SOURCE5 6 0.0093 angle_coeff @angle:c3-p3-cy harmonic 45.4 103.85 # 5/2017 6 0.6245 angle_coeff @angle:h2-cx-os harmonic 62.4 113.42 # 5/2017 2 0.0119 angle_coeff @angle:c-c-ce harmonic 64.6 115.44 # SOURCE5 5 1.0373 angle_coeff @angle:ce-cy-h1 harmonic 46.2 115.49 # 5/2017 5 0.2559 angle_coeff @angle:cx-c3-ss harmonic 64.8 105.42 # 5/2017 7 0.4078 angle_coeff @angle:cg-ce-ss harmonic 63.7 118.19 # SOURCE5 5 1.0760 angle_coeff @angle:br-cy-cy harmonic 61.8 119.27 # 5/2017 6 1.4624 angle_coeff @angle:c-cy-cl harmonic 71.0 112.18 # 5/2017 5 2.4165 angle_coeff @angle:c-cx-n harmonic 82.8 117.59 # 5/2017 1 angle_coeff @angle:br-c3-f harmonic 82.5 109.62 # SOURCE5 7 0.6251 angle_coeff @angle:c3-n4-cy harmonic 63.5 112.48 # 5/2017 4 0.1362 angle_coeff @angle:ce-cv-ss harmonic 62.4 132.71 # 5/2017 1 angle_coeff @angle:cc-cd-i harmonic 60.2 124.28 # SOURCE5 14 1.7120 angle_coeff @angle:c2-ss-ca harmonic 73.0 102.78 # SOURCE5 5 0.7426 angle_coeff @angle:c-cx-ce harmonic 64.8 116.84 # 5/2017 7 1.2393 angle_coeff @angle:cy-nh-cy harmonic 71.5 93.31 # SOURCE5 6 0.3047 angle_coeff @angle:cx-c-h4 harmonic 46.5 115.38 # 5/2017 7 0.1819 angle_coeff @angle:c-n4-c3 harmonic 64.0 108.76 # SOURCE5 7 1.5097 angle_coeff @angle:f-cy-py harmonic 99.6 113.19 # 5/2017 8 0.9744 angle_coeff @angle:n2-c3-ss harmonic 80.4 109.39 # SOURCE5 5 1.4343 angle_coeff @angle:c3-ss-cf harmonic 71.4 101.28 # SOURCE5 6 2.4411 angle_coeff @angle:ce-cy-hc harmonic 46.3 114.84 # 5/2017 5 0.4991 angle_coeff @angle:br-cc-nc harmonic 82.5 116.25 # SOURCE5 5 0.0824 angle_coeff @angle:h3-c3-n harmonic 61.3 109.88 # SOURCE5 6 0.7497 angle_coeff @angle:ca-ne-cd harmonic 67.6 123.67 # SOURCE5 5 2.0742 angle_coeff @angle:cx-n-cy harmonic 65.0 116.21 # SOURCE5 6 0.4758 angle_coeff @angle:cl-c3-s4 harmonic 71.5 111.99 # SOURCE5 6 1.5116 angle_coeff @angle:cp-cq-nb harmonic 85.9 120.01 # SOURCE5 14 1.1266 angle_coeff @angle:cc-cd-o harmonic 86.7 136.06 # SOURCE5 5 0.5251 angle_coeff @angle:hx-cy-hx harmonic 38.6 110.80 # 5/2017 5 0.4155 angle_coeff @angle:cc-na-sy harmonic 61.9 125.17 # SOURCE5 5 1.1548 angle_coeff @angle:h1-cy-na harmonic 62.9 106.38 # 5/2017 5 0.0918 angle_coeff @angle:h4-cf-sy harmonic 42.6 115.00 # SOURCE5 20 1.1588 angle_coeff @angle:c-p5-c3 harmonic 44.4 111.28 # SOURCE5 6 2.1227 angle_coeff @angle:ca-c-nc harmonic 84.5 117.03 # SOURCE5 5 0.2959 angle_coeff @angle:c3-os-sy harmonic 63.9 115.05 # SOURCE5 5 0.9975 angle_coeff @angle:cd-ne-sy harmonic 65.4 120.78 # SOURCE5 5 1.2762 angle_coeff @angle:cx-ca-nb harmonic 85.6 116.90 # 5/2017 5 0.8439 angle_coeff @angle:nc-ss-ss harmonic 93.8 97.44 # SOURCE5 6 0.0880 angle_coeff @angle:hp-p5-os harmonic 45.6 103.08 # SOURCE5 5 0.8064 angle_coeff @angle:ca-n-oh harmonic 84.3 115.62 # SOURCE5 5 1.0474 angle_coeff @angle:c3-s6-ne harmonic 91.3 108.19 # SOURCE5 5 0.2914 angle_coeff @angle:c1-cx-h1 harmonic 48.4 114.80 # 5/2017 5 0.4789 angle_coeff @angle:na-c3-oh harmonic 109.8 108.59 # SOURCE5 6 1.4542 angle_coeff @angle:n-nc-nd harmonic 109.8 119.88 # SOURCE5 5 0.1982 angle_coeff @angle:c3-na-nb harmonic 85.2 113.14 # SOURCE5 5 0.4557 angle_coeff @angle:ne-c-os harmonic 113.5 112.01 # SOURCE5 5 1.9012 angle_coeff @angle:br-ce-ce harmonic 65.0 115.22 # SOURCE5 6 0.2328 angle_coeff @angle:cc-c2-oh harmonic 91.1 115.18 # SOURCE5 6 0.1517 angle_coeff @angle:c1-cx-os harmonic 86.1 115.61 # 5/2017 1 angle_coeff @angle:nc-cc-os harmonic 109.6 121.72 # SOURCE5 5 2.3919 angle_coeff @angle:br-ce-cf harmonic 63.9 121.60 # SOURCE5 5 1.8246 angle_coeff @angle:cy-c3-f harmonic 87.2 111.48 # 5/2017 5 0.6981 angle_coeff @angle:h5-ce-ne harmonic 62.7 113.65 # SOURCE5 5 0.5892 angle_coeff @angle:n3-py-n3 harmonic 79.0 104.56 # SOURCE5 5 0.5659 angle_coeff @angle:br-cc-ca harmonic 62.5 126.64 # SOURCE5 5 0.3204 angle_coeff @angle:f-c3-na harmonic 113.0 110.41 # SOURCE5 5 0.7067 angle_coeff @angle:cc-c3-s4 harmonic 63.4 112.00 # SOURCE5 5 0.1216 angle_coeff @angle:ce-cf-sx harmonic 64.7 112.97 # SOURCE5 5 1.7021 angle_coeff @angle:cc-cc-i harmonic 59.7 125.79 # SOURCE5 5 1.4784 angle_coeff @angle:c-cg-ch harmonic 58.7 176.69 # SOURCE5 5 0.2913 angle_coeff @angle:ce-c3-hx harmonic 47.2 110.88 # SOURCE5 5 0.3335 angle_coeff @angle:cd-na-cy harmonic 64.1 126.49 # 5/2017 5 0.1565 angle_coeff @angle:br-c3-c2 harmonic 63.7 111.17 # SOURCE5 5 1.2445 angle_coeff @angle:ce-ce-cg harmonic 68.2 114.64 # SOURCE5 5 0.4759 angle_coeff @angle:cl-cd-nd harmonic 90.6 121.29 # SOURCE5 5 0.8123 angle_coeff @angle:n-ca-na harmonic 109.1 117.17 # SOURCE5 5 0.3934 angle_coeff @angle:cx-cd-nd harmonic 83.7 121.60 # 5/2017 5 0.1341 angle_coeff @angle:cl-p5-os harmonic 69.5 104.53 # SOURCE5 5 0.1303 angle_coeff @angle:cx-ss-cy harmonic 73.8 91.64 # 5/2017 5 0.0761 angle_coeff @angle:cc-cg-ch harmonic 59.3 177.06 # SOURCE5 5 0.7516 angle_coeff @angle:cc-sy-oh harmonic 92.8 104.12 # SOURCE5 5 0.3761 angle_coeff @angle:cq-ca-os harmonic 87.9 116.91 # SOURCE5 38 1.2997 angle_coeff @angle:ca-cd-ca harmonic 65.3 122.94 # SOURCE5 37 2.3284 angle_coeff @angle:f-py-nf harmonic 83.7 108.60 # SOURCE5 47 0.7739 angle_coeff @angle:ca-nh-cf harmonic 65.0 127.74 # SOURCE5 32 0.9569 angle_coeff @angle:cf-cx-cx harmonic 61.4 130.33 # 5/2017 1 angle_coeff @angle:py-nf-py harmonic 111.0 121.41 # SOURCE5 34 1.5196 angle_coeff @angle:c-cc-ss harmonic 63.0 121.97 # SOURCE5 29 2.1476 angle_coeff @angle:cc-na-cx harmonic 64.9 121.86 # 5/2017 1 angle_coeff @angle:c2-cf-cx harmonic 65.1 127.65 # 5/2017 2 2.2681 angle_coeff @angle:ce-cd-os harmonic 87.2 123.07 # SOURCE5 15 1.3662 angle_coeff @angle:cd-cc-cx harmonic 64.8 130.46 # 5/2017 3 2.8385 angle_coeff @angle:cf-n1-n1 harmonic 77.6 177.62 # SOURCE5 10 0.5740 angle_coeff @angle:cf-n-hn harmonic 48.1 113.83 # SOURCE5 11 1.3642 angle_coeff @angle:ce-ce-nf harmonic 86.6 120.79 # SOURCE5 9 1.8014 angle_coeff @angle:cf-no-o harmonic 86.0 118.22 # SOURCE5 11 0.7792 angle_coeff @angle:h4-cf-nh harmonic 62.3 115.58 # SOURCE5 10 0.8050 angle_coeff @angle:nf-c-s harmonic 82.1 124.23 # SOURCE5 9 1.7990 angle_coeff @angle:na-cd-sh harmonic 79.2 122.95 # SOURCE5 9 1.1542 angle_coeff @angle:cc-cy-hc harmonic 48.7 107.00 # 5/2017 4 0.5882 angle_coeff @angle:cf-cc-na harmonic 86.0 124.93 # SOURCE5 9 0.9918 angle_coeff @angle:c-cf-h4 harmonic 46.7 118.08 # SOURCE5 8 2.4522 angle_coeff @angle:ce-cd-n harmonic 86.2 124.20 # SOURCE5 10 0.8706 angle_coeff @angle:cf-c3-h2 harmonic 46.9 112.27 # SOURCE5 9 0.2011 angle_coeff @angle:na-cc-na harmonic 115.9 106.60 # SOURCE5 10 1.3968 angle_coeff @angle:ch-ca-nb harmonic 87.9 116.87 # SOURCE5 10 0.6088 angle_coeff @angle:cf-c2-f harmonic 90.0 122.62 # SOURCE5 11 1.4117 angle_coeff @angle:cg-cc-nc harmonic 85.0 123.03 # SOURCE5 7 0.2371 angle_coeff @angle:h5-cd-n2 harmonic 64.0 123.28 # SOURCE5 5 1.2554 angle_coeff @angle:cd-c3-cf harmonic 66.3 110.89 # SOURCE5 7 2.0183 angle_coeff @angle:nf-cc-ss harmonic 79.5 126.00 # SOURCE5 6 1.6775 angle_coeff @angle:na-cc-nf harmonic 111.3 122.47 # SOURCE5 7 2.4448 angle_coeff @angle:nf-cf-ne harmonic 108.3 127.96 # SOURCE5 10 1.2321 angle_coeff @angle:n-cd-os harmonic 110.4 119.02 # SOURCE5 8 1.4066 angle_coeff @angle:ce-cf-os harmonic 88.4 120.23 # SOURCE5 8 2.3122 angle_coeff @angle:br-cf-c2 harmonic 64.2 120.52 # SOURCE5 8 0.4148 angle_coeff @angle:cq-nb-na harmonic 87.5 118.11 # SOURCE5 5 0.5760 angle_coeff @angle:cc-ce-nf harmonic 86.1 122.39 # SOURCE5 7 1.4919 angle_coeff @angle:cf-s4-ss harmonic 74.5 88.65 # SOURCE5 8 0.4156 angle_coeff @angle:br-cd-ss harmonic 65.7 120.06 # SOURCE5 6 0.2609 angle_coeff @angle:c-cf-ss harmonic 64.5 113.23 # SOURCE5 6 1.9344 angle_coeff @angle:c2-cd-ss harmonic 62.7 127.48 # SOURCE5 6 0.3389 angle_coeff @angle:n2-s4-nf harmonic 122.2 104.29 # SOURCE5 8 0.9503 angle_coeff @angle:nd-c-s harmonic 82.1 124.47 # SOURCE5 7 1.3793 angle_coeff @angle:c2-cf-ss harmonic 63.0 123.86 # SOURCE5 5 1.0553 angle_coeff @angle:cd-cd-ne harmonic 87.3 121.68 # SOURCE5 7 1.9093 angle_coeff @angle:ca-nc-cc harmonic 73.4 104.24 # SOURCE5 8 0.2625 angle_coeff @angle:cd-n2-oh harmonic 89.3 113.25 # SOURCE5 7 1.6484 angle_coeff @angle:ca-cf-n harmonic 83.3 118.99 # SOURCE5 8 0.3821 angle_coeff @angle:h4-cf-sx harmonic 41.7 115.27 # SOURCE5 5 0.1053 angle_coeff @angle:c3-cf-nf harmonic 83.8 116.23 # SOURCE5 5 1.2988 angle_coeff @angle:c1-n1-cf harmonic 61.7 176.87 # SOURCE5 7 0.6686 angle_coeff @angle:c3-n2-cc harmonic 67.9 117.01 # SOURCE5 6 1.8279 angle_coeff @angle:ca-cf-ch harmonic 67.2 116.47 # SOURCE5 5 1.0847 angle_coeff @angle:c2-cd-na harmonic 86.7 123.27 # SOURCE5 6 1.9888 angle_coeff @angle:n2-ce-ne harmonic 111.8 120.69 # SOURCE5 6 1.4522 angle_coeff @angle:nh-cf-nh harmonic 108.6 119.71 # SOURCE5 6 0.4946 angle_coeff @angle:cc-c-nf harmonic 87.0 112.22 # SOURCE5 6 0.1806 angle_coeff @angle:cf-cx-os harmonic 82.8 117.21 # SOURCE5 6 1.3466 angle_coeff @angle:nb-ca-nf harmonic 109.0 121.41 # SOURCE5 6 1.6965 angle_coeff @angle:br-ca-cq harmonic 63.6 121.39 # SOURCE5 7 0.3403 angle_coeff @angle:cd-cf-cd harmonic 67.2 116.17 # SOURCE5 6 0.4089 angle_coeff @angle:cf-ce-sy harmonic 62.9 123.19 # SOURCE5 5 0.3760 angle_coeff @angle:cc-cc-no harmonic 82.3 125.95 # SOURCE5 5 2.2787 angle_coeff @angle:cf-c3-f harmonic 88.3 110.31 # SOURCE5 6 0.9204 angle_coeff @angle:cx-cd-na harmonic 81.8 127.21 # SOURCE5 7 2.0873 angle_coeff @angle:c3-ce-cd harmonic 67.1 117.43 # SOURCE5 5 2.0116 angle_coeff @angle:cf-cf-s4 harmonic 63.6 119.12 # SOURCE5 6 0.0093 angle_coeff @angle:c-c-cf harmonic 64.6 115.44 # SOURCE5 5 1.0373 angle_coeff @angle:cf-cy-h1 harmonic 46.2 115.49 # SOURCE5 5 0.2559 angle_coeff @angle:ch-cf-ss harmonic 63.7 118.19 # SOURCE5 5 1.0760 angle_coeff @angle:cf-cv-ss harmonic 61.9 130.09 # SOURCE5 7 2.1973 angle_coeff @angle:c-cx-cf harmonic 65.0 116.84 # SOURCE5 7 1.2393 angle_coeff @angle:c3-ss-ce harmonic 71.4 101.28 # SOURCE5 6 2.4411 angle_coeff @angle:cf-cy-hc harmonic 46.4 114.84 # SOURCE5 5 0.4991 angle_coeff @angle:br-cd-nd harmonic 82.5 116.25 # SOURCE5 5 0.0824 angle_coeff @angle:ca-nf-cc harmonic 67.6 123.67 # SOURCE5 5 2.0742 angle_coeff @angle:cd-cc-o harmonic 86.7 136.06 # SOURCE5 5 0.5251 angle_coeff @angle:cd-na-sy harmonic 61.9 125.17 # SOURCE5 5 1.1548 angle_coeff @angle:ca-c-nd harmonic 84.5 117.03 # SOURCE5 5 0.2959 angle_coeff @angle:cc-nf-sy harmonic 65.4 120.78 # SOURCE5 5 1.2762 angle_coeff @angle:nd-ss-ss harmonic 93.8 97.44 # SOURCE5 6 0.0880 angle_coeff @angle:c3-s6-nf harmonic 91.3 108.19 # SOURCE5 5 0.2914 angle_coeff @angle:n-nd-nc harmonic 109.8 119.88 # SOURCE5 5 0.1982 angle_coeff @angle:nf-c-os harmonic 113.5 112.01 # SOURCE5 5 1.9012 angle_coeff @angle:br-cf-cf harmonic 65.0 115.22 # SOURCE5 6 0.2328 angle_coeff @angle:cd-c2-oh harmonic 91.1 115.18 # SOURCE5 6 0.1517 angle_coeff @angle:nd-cd-os harmonic 109.6 121.72 # SOURCE5 5 2.3919 angle_coeff @angle:br-cf-ce harmonic 63.9 121.60 # SOURCE5 5 1.8246 angle_coeff @angle:h5-cf-nf harmonic 62.7 113.65 # SOURCE5 5 0.5892 angle_coeff @angle:br-cd-ca harmonic 62.5 126.64 # SOURCE5 5 0.3204 angle_coeff @angle:cd-c3-s4 harmonic 63.4 112.00 # SOURCE5 5 0.1216 angle_coeff @angle:cf-ce-sx harmonic 64.7 112.97 # SOURCE5 5 1.7021 angle_coeff @angle:cd-cd-i harmonic 59.8 125.79 # SOURCE5 5 1.4784 angle_coeff @angle:c-ch-cg harmonic 58.7 176.69 # SOURCE5 5 0.2913 angle_coeff @angle:cf-c3-hx harmonic 47.2 110.88 # SOURCE5 5 0.3335 angle_coeff @angle:cf-cf-ch harmonic 68.2 114.64 # SOURCE5 5 0.4759 angle_coeff @angle:cl-cc-nc harmonic 90.6 121.29 # SOURCE5 5 0.8123 angle_coeff @angle:cx-cc-nc harmonic 83.6 123.10 # 5/2017 4 0.0212 angle_coeff @angle:cd-ch-cg harmonic 59.3 177.06 # SOURCE5 5 0.7516 angle_coeff @angle:cd-sy-oh harmonic 92.8 104.12 # SOURCE5 5 0.3761 angle_coeff @angle:cx-cx-op harmonic 116.4 59.10 # 5/2017 788 0.5911 angle_coeff @angle:h1-cx-op harmonic 60.8 114.93 # 5/2017 521 0.5578 angle_coeff @angle:c3-cx-op harmonic 82.7 115.83 # 5/2017 437 1.2206 angle_coeff @angle:nj-c-o harmonic 108.3 133.06 # 5/2017 375 1.1853 angle_coeff @angle:c-nj-cy harmonic 73.1 94.02 # 5/2017 400 0.9271 angle_coeff @angle:h1-cx-np harmonic 59.2 116.75 # 5/2017 251 1.3313 angle_coeff @angle:cx-op-cx harmonic 89.1 61.76 # 5/2017 272 0.2227 angle_coeff @angle:cy-cy-nj harmonic 92.3 88.64 # 5/2017 298 0.3546 angle_coeff @angle:cy-c-nj harmonic 92.8 91.68 # 5/2017 255 0.2693 angle_coeff @angle:h1-cx-nm harmonic 59.8 116.40 # 5/2017 183 1.0171 angle_coeff @angle:h1-cy-nj harmonic 60.4 111.56 # 5/2017 189 0.5925 angle_coeff @angle:ce-nj-cy harmonic 66.5 111.65 # 5/2017 212 2.1008 angle_coeff @angle:c-nj-ce harmonic 62.9 131.56 # 5/2017 192 1.3241 angle_coeff @angle:c-ce-nj harmonic 83.3 118.53 # 5/2017 191 1.4551 angle_coeff @angle:cx-cx-np harmonic 114.7 59.60 # 5/2017 200 0.1764 angle_coeff @angle:c3-cy-nj harmonic 85.8 104.19 # 5/2017 184 0.6089 angle_coeff @angle:c2-ce-nj harmonic 90.5 110.33 # 5/2017 122 1.5095 angle_coeff @angle:h2-cy-nj harmonic 59.6 114.54 # 5/2017 125 0.6756 angle_coeff @angle:cx-cx-nm harmonic 115.7 59.12 # 5/2017 126 0.4262 angle_coeff @angle:nj-cy-ss harmonic 81.6 105.14 # 5/2017 96 0.4378 angle_coeff @angle:c-cx-op harmonic 83.6 114.98 # 5/2017 121 2.4675 angle_coeff @angle:cx-np-cx harmonic 89.0 60.75 # 5/2017 90 0.2619 angle_coeff @angle:cx-np-p5 harmonic 80.8 119.47 # 5/2017 102 1.2691 angle_coeff @angle:h1-c3-nj harmonic 62.0 108.52 # 5/2017 74 0.7997 angle_coeff @angle:h1-cy-nq harmonic 59.4 114.39 # 5/2017 47 0.4222 angle_coeff @angle:c-nj-c3 harmonic 63.3 127.60 # 5/2017 58 2.0671 angle_coeff @angle:c3-nj-cy harmonic 64.4 117.18 # 5/2017 64 1.3258 angle_coeff @angle:cx-nm-cx harmonic 89.0 62.00 # 5/2017 53 0.5675 angle_coeff @angle:c3-c3-nj harmonic 85.2 106.94 # 5/2017 62 0.9453 angle_coeff @angle:cf-ce-nj harmonic 91.2 108.32 # 5/2017 69 0.7305 angle_coeff @angle:c-c3-nj harmonic 84.4 110.19 # 5/2017 63 1.0059 angle_coeff @angle:cc-nm-cx harmonic 64.2 122.67 # 5/2017 54 1.1105 angle_coeff @angle:c3-np-cx harmonic 64.5 116.39 # 5/2017 56 0.8663 angle_coeff @angle:h1-c3-np harmonic 61.2 109.97 # 5/2017 36 1.5352 angle_coeff @angle:c3-cx-np harmonic 81.9 115.87 # 5/2017 44 2.6976 angle_coeff @angle:cy-cy-nq harmonic 92.0 88.75 # 5/2017 40 0.4361 angle_coeff @angle:ca-cy-cy harmonic 63.4 116.81 # 5/2017 39 5.3567 angle_coeff @angle:ce-c2-cx harmonic 66.9 122.46 # 5/2017 37 2.7509 angle_coeff @angle:np-p5-o harmonic 78.8 116.36 # 5/2017 35 0.7533 angle_coeff @angle:ca-nm-cx harmonic 64.6 123.62 # 5/2017 34 0.6428 angle_coeff @angle:cy-cy-oq harmonic 91.7 90.56 # 5/2017 31 0.6765 angle_coeff @angle:c2-cx-op harmonic 83.5 116.86 # 5/2017 32 0.8978 angle_coeff @angle:h1-c3-nq harmonic 61.9 108.57 # 5/2017 28 0.8533 angle_coeff @angle:h1-cy-oq harmonic 61.2 110.42 # 5/2017 23 0.6967 angle_coeff @angle:c3-cy-oq harmonic 83.0 112.52 # 5/2017 28 1.0753 angle_coeff @angle:c3-nq-cy harmonic 63.8 118.65 # 5/2017 24 0.7845 angle_coeff @angle:cx-cx-n harmonic 82.1 119.02 # 5/2017 29 1.3890 angle_coeff @angle:np-p5-np harmonic 79.9 101.22 # 5/2017 23 1.3244 angle_coeff @angle:cd-cc-nm harmonic 86.3 120.02 # 5/2017 27 3.1659 angle_coeff @angle:c-cc-nm harmonic 83.3 120.41 # 5/2017 22 3.3026 angle_coeff @angle:nj-s6-o harmonic 122.1 107.52 # 5/2017 23 1.5874 angle_coeff @angle:ce-cy-nj harmonic 94.0 87.89 # 5/2017 24 0.2234 angle_coeff @angle:ce-c-nj harmonic 96.3 90.02 # 5/2017 19 0.1956 angle_coeff @angle:h1-cy-nn harmonic 59.6 113.90 # 5/2017 24 0.5436 angle_coeff @angle:nb-ca-nm harmonic 112.3 116.81 # 5/2017 22 0.1535 angle_coeff @angle:cd-nm-cx harmonic 64.3 125.63 # 5/2017 26 2.3547 angle_coeff @angle:cy-nq-cy harmonic 72.2 90.89 # 5/2017 23 0.5650 angle_coeff @angle:cx-np-hn harmonic 47.5 109.82 # 5/2017 18 1.2179 angle_coeff @angle:c3-c3-np harmonic 83.6 110.44 # 5/2017 18 0.8305 angle_coeff @angle:cl-p5-nq harmonic 67.7 106.00 # 5/2017 20 15.5183 angle_coeff @angle:n3-p5-np harmonic 79.8 103.46 # 5/2017 14 1.1022 angle_coeff @angle:hx-c3-nk harmonic 60.5 107.16 # 5/2017 14 0.7090 angle_coeff @angle:c3-c3-nq harmonic 83.4 111.33 # 5/2017 13 1.0980 angle_coeff @angle:cy-nq-hn harmonic 46.0 115.35 # 5/2017 16 0.5918 angle_coeff @angle:o-c-oq harmonic 111.9 128.02 # 5/2017 15 0.2268 angle_coeff @angle:s-p5-sq harmonic 45.7 116.54 # 5/2017 16 1.0313 angle_coeff @angle:c3-nk-cx harmonic 62.7 117.29 # 5/2017 15 0.3164 angle_coeff @angle:hx-cx-nk harmonic 58.9 114.50 # 5/2017 17 0.1111 angle_coeff @angle:ca-ca-nn harmonic 86.4 121.30 # 5/2017 11 0.6025 angle_coeff @angle:ca-cx-op harmonic 82.7 118.22 # 5/2017 12 0.7181 angle_coeff @angle:cy-oq-cy harmonic 72.0 91.64 # 5/2017 14 0.9476 angle_coeff @angle:ne-py-np harmonic 79.3 108.52 # 5/2017 10 0.9768 angle_coeff @angle:cx-np-py harmonic 80.1 121.75 # 5/2017 10 1.0295 angle_coeff @angle:h1-cx-ni harmonic 58.8 116.04 # 5/2017 11 0.8697 angle_coeff @angle:h2-cy-sq harmonic 41.5 112.70 # 5/2017 16 0.2934 angle_coeff @angle:c-oq-cy harmonic 74.0 91.81 # 5/2017 13 0.1118 angle_coeff @angle:nj-cy-s6 harmonic 82.4 103.04 # 5/2017 12 0.8707 angle_coeff @angle:ce-c3-cx harmonic 67.0 107.13 # 5/2017 12 4.2613 angle_coeff @angle:cy-c-oq harmonic 92.0 94.76 # 5/2017 13 0.2487 angle_coeff @angle:ca-ca-nm harmonic 86.3 120.92 # 5/2017 8 1.4000 angle_coeff @angle:n-p5-np harmonic 78.2 104.63 # 5/2017 14 0.8228 angle_coeff @angle:cx-cx-ss harmonic 61.8 117.07 # 5/2017 9 0.9216 angle_coeff @angle:hx-cy-nl harmonic 58.5 112.25 # 5/2017 10 1.2745 angle_coeff @angle:c-ce-cx harmonic 65.3 116.79 # 5/2017 15 4.1498 angle_coeff @angle:ca-nn-cy harmonic 63.2 127.19 # 5/2017 12 1.0510 angle_coeff @angle:ce-cf-nj harmonic 91.2 108.88 # 5/2017 14 1.2299 angle_coeff @angle:cy-cy-nn harmonic 92.2 88.52 # 5/2017 9 0.2046 angle_coeff @angle:c-cf-nj harmonic 84.0 117.12 # 5/2017 11 0.9941 angle_coeff @angle:cf-nj-cy harmonic 67.0 110.67 # 5/2017 14 1.2434 angle_coeff @angle:c-nj-cf harmonic 63.4 130.17 # 5/2017 7 1.2980 angle_coeff @angle:np-p5-s harmonic 59.6 117.02 # 5/2017 13 0.6701 angle_coeff @angle:cy-nj-s6 harmonic 60.1 128.33 # 5/2017 13 3.9962 angle_coeff @angle:c-nj-s6 harmonic 61.5 126.24 # 5/2017 11 1.8391 angle_coeff @angle:cx-cx-nj harmonic 84.0 112.80 # 5/2017 14 3.3617 angle_coeff @angle:cc-cd-nm harmonic 86.4 123.63 # 5/2017 9 0.6628 angle_coeff @angle:c-cd-nm harmonic 86.4 115.12 # 5/2017 10 0.4572 angle_coeff @angle:c2-ce-cy harmonic 62.8 135.24 # 5/2017 12 3.3796 angle_coeff @angle:c3-cy-nq harmonic 81.6 114.92 # 5/2017 11 1.5228 angle_coeff @angle:nj-cy-os harmonic 110.5 106.30 # 5/2017 11 1.3753 angle_coeff @angle:ce-cy-cy harmonic 71.7 91.26 # 5/2017 9 7.6322 angle_coeff @angle:cy-cy-i harmonic 57.8 124.59 # 5/2017 9 0.2685 angle_coeff @angle:ce-ce-cx harmonic 67.2 112.11 # 5/2017 11 3.1246 angle_coeff @angle:c2-nm-cx harmonic 64.2 123.62 # 5/2017 6 1.7105 angle_coeff @angle:cl-p5-nn harmonic 68.5 106.11 # 5/2017 10 15.4157 angle_coeff @angle:c3-p5-sq harmonic 44.7 107.60 # 5/2017 8 0.0032 angle_coeff @angle:cy-n4-hn harmonic 46.4 108.23 # 5/2017 9 1.9124 angle_coeff @angle:c-cx-np harmonic 82.1 116.84 # 5/2017 8 1.3308 angle_coeff @angle:c-cx-c harmonic 64.3 119.01 # 5/2017 10 3.0316 angle_coeff @angle:c3-cy-cv harmonic 63.3 118.55 # 5/2017 6 3.1192 angle_coeff @angle:c-ce-cv harmonic 67.1 121.01 # 5/2017 6 2.5795 angle_coeff @angle:c3-cy-ce harmonic 63.3 119.10 # 5/2017 9 3.7569 angle_coeff @angle:nj-s6-oh harmonic 123.0 97.30 # 5/2017 8 0.9381 angle_coeff @angle:ce-c2-cy harmonic 66.8 120.23 # 5/2017 8 3.6606 angle_coeff @angle:c-ni-cx harmonic 65.7 112.89 # 5/2017 7 0.8204 angle_coeff @angle:cx-cx-ni harmonic 113.5 60.20 # 5/2017 8 0.4477 angle_coeff @angle:cx-cx-nk harmonic 113.1 60.33 # 5/2017 8 0.0491 angle_coeff @angle:cy-nj-cy harmonic 71.1 94.55 # 5/2017 5 0.6286 angle_coeff @angle:c-cy-n3 harmonic 80.1 119.34 # 5/2017 8 2.9850 angle_coeff @angle:h1-cy-sq harmonic 41.5 112.68 # 5/2017 2 1.2615 angle_coeff @angle:ca-ca-nj harmonic 85.9 120.06 # 5/2017 6 0.2939 angle_coeff @angle:cy-cy-nl harmonic 90.3 89.92 # 5/2017 7 0.3940 angle_coeff @angle:c3-cy-ca harmonic 64.8 113.57 # 5/2017 7 3.4595 angle_coeff @angle:sq-p5-sq harmonic 48.8 92.54 # 5/2017 8 0.2614 angle_coeff @angle:p5-sq-p5 harmonic 123.5 87.45 # 5/2017 8 0.2687 angle_coeff @angle:cy-cy-nh harmonic 81.3 116.16 # 5/2017 7 2.5407 angle_coeff @angle:cx-c3-f harmonic 88.3 109.76 # 5/2017 4 0.4674 angle_coeff @angle:ca-cx-ca harmonic 66.5 112.09 # 5/2017 6 3.7075 angle_coeff @angle:cy-nl-cy harmonic 68.5 95.59 # 5/2017 5 11.0123 angle_coeff @angle:cv-sq-cy harmonic 79.2 82.62 # 5/2017 8 0.2654 angle_coeff @angle:c3-cx-nm harmonic 81.9 116.90 # 5/2017 6 0.9555 angle_coeff @angle:cd-cd-cx harmonic 65.8 121.16 # 5/2017 6 4.7037 angle_coeff @angle:ce-cx-op harmonic 82.8 117.21 # 5/2017 6 1.3466 angle_coeff @angle:cx-cx-oh harmonic 83.5 117.53 # 5/2017 4 1.0877 angle_coeff @angle:cl-cy-sq harmonic 70.9 113.25 # 5/2017 4 0.0097 angle_coeff @angle:cl-cy-cl harmonic 82.1 108.77 # 5/2017 4 0.1710 angle_coeff @angle:nh-p5-np harmonic 79.8 103.23 # 5/2017 5 1.6959 angle_coeff @angle:h2-cy-h2 harmonic 38.2 112.44 # 5/2017 3 1.1599 angle_coeff @angle:c-nj-cx harmonic 62.7 130.44 # 5/2017 7 1.5990 angle_coeff @angle:f-cy-s4 harmonic 79.0 111.78 # 5/2017 4 0.6672 angle_coeff @angle:cy-nl-hn harmonic 44.5 116.49 # 5/2017 5 1.4191 angle_coeff @angle:cy-cv-cy harmonic 72.0 92.49 # 5/2017 3 0.5396 angle_coeff @angle:c3-nq-p5 harmonic 76.6 130.03 # 5/2017 4 2.7758 angle_coeff @angle:c2-cv-cy harmonic 63.2 133.90 # 5/2017 4 1.1682 angle_coeff @angle:cy-nn-cy harmonic 71.4 93.31 # 5/2017 6 0.3047 angle_coeff @angle:cu-c3-hc harmonic 48.4 109.32 # 5/2017 4 0.4822 angle_coeff @angle:o-p5-oq harmonic 80.7 111.64 # 5/2017 4 0.0067 angle_coeff @angle:f-cy-p3 harmonic 100.9 113.48 # 5/2017 4 2.6052 angle_coeff @angle:cx-nj-cy harmonic 64.7 116.21 # 5/2017 6 0.4758 angle_coeff @angle:c-cx-nj harmonic 81.2 120.99 # 5/2017 6 1.4325 angle_coeff @angle:br-cx-br harmonic 68.5 111.35 # 5/2017 4 0.3227 angle_coeff @angle:c2-c3-nj harmonic 88.1 102.04 # 5/2017 6 0.5829 angle_coeff @angle:cy-nj-hn harmonic 43.5 130.43 # 5/2017 4 0.5564 angle_coeff @angle:c-nj-hn harmonic 45.5 130.69 # 5/2017 4 0.3898 angle_coeff @angle:c3-cx-ce harmonic 64.2 117.74 # 5/2017 5 3.5091 angle_coeff @angle:c3-os-cx harmonic 66.2 114.88 # 5/2017 4 1.0718 angle_coeff @angle:c-os-cx harmonic 67.0 118.28 # 5/2017 6 1.6217 angle_coeff @angle:c-c-cx harmonic 65.3 111.89 # 5/2017 5 7.1774 angle_coeff @angle:cx-c2-n2 harmonic 85.6 121.33 # 5/2017 5 3.6391 angle_coeff @angle:ce-cx-h1 harmonic 46.7 115.28 # 5/2017 3 0.6480 angle_coeff @angle:c3-c3-nk harmonic 81.6 112.67 # 5/2017 4 0.2516 angle_coeff @angle:op-cx-os harmonic 107.9 116.08 # 5/2017 5 0.4632 angle_coeff @angle:c2-cy-oh harmonic 85.6 110.66 # 5/2017 4 0.5730 angle_coeff @angle:ce-cv-sq harmonic 62.0 129.66 # 5/2017 6 2.0748 angle_coeff @angle:cy-p3-cy harmonic 49.9 83.91 # 5/2017 2 angle_coeff @angle:p3-cy-p3 harmonic 109.6 94.01 # 5/2017 4 0.2418 angle_coeff @angle:cx-cx-i harmonic 58.3 123.50 # 5/2017 4 0.4266 angle_coeff @angle:ce-c2-nm harmonic 85.0 127.27 # 5/2017 4 0.2044 angle_coeff @angle:c3-c2-nm harmonic 82.7 119.45 # 5/2017 4 0.2888 angle_coeff @angle:c-cy-oq harmonic 92.8 88.79 # 5/2017 4 0.5710 angle_coeff @angle:cx-no-o harmonic 85.0 116.76 # 5/2017 3 0.1846 angle_coeff @angle:cx-cx-h2 harmonic 45.1 122.75 # 5/2017 4 0.8649 angle_coeff @angle:cy-s4-o harmonic 89.7 106.89 # 5/2017 3 0.4570 angle_coeff @angle:sq-cy-sq harmonic 68.4 94.68 # 5/2017 3 0.8226 angle_coeff @angle:cv-cx-cx harmonic 61.0 131.57 # 5/2017 4 0.1609 angle_coeff @angle:nj-p5-nj harmonic 74.1 109.62 # 5/2017 3 15.3647 angle_coeff @angle:cl-cx-op harmonic 89.7 115.62 # 5/2017 3 0.0331 angle_coeff @angle:h2-cy-na harmonic 62.8 106.55 # 5/2017 4 0.3463 angle_coeff @angle:na-cy-oq harmonic 107.1 112.79 # 5/2017 3 0.0982 angle_coeff @angle:h2-cy-oq harmonic 60.9 111.49 # 5/2017 4 0.3504 angle_coeff @angle:ce-cv-cy harmonic 63.1 132.80 # 5/2017 4 4.6817 angle_coeff @angle:c1-cy-cy harmonic 64.7 115.83 # 5/2017 4 1.9538 angle_coeff @angle:c-cy-nj harmonic 81.3 114.64 # 5/2017 3 0.5131 angle_coeff @angle:cu-c2-h4 harmonic 50.6 120.84 # 5/2017 3 0.5974 angle_coeff @angle:c-cy-nq harmonic 81.5 113.64 # 5/2017 5 0.6718 angle_coeff @angle:c3-cy-cl harmonic 69.9 116.52 # 5/2017 4 angle_coeff @angle:cc-c2-cx harmonic 67.7 118.69 # 5/2017 4 0.1767 angle_coeff @angle:c-cd-cx harmonic 65.0 120.91 # 5/2017 4 1.7956 angle_coeff @angle:c3-c-nj harmonic 82.9 117.49 # 5/2017 4 1.3145 angle_coeff @angle:cx-nk-cx harmonic 88.5 59.34 # 5/2017 4 0.0214 angle_coeff @angle:c-nj-ca harmonic 62.9 133.65 # 5/2017 3 0.9513 angle_coeff @angle:c3-nk-c3 harmonic 62.8 116.24 # 5/2017 3 0.6640 angle_coeff @angle:ni-c-o harmonic 110.1 124.76 # 5/2017 3 0.0955 angle_coeff @angle:c3-cx-n2 harmonic 82.1 116.51 # 5/2017 3 2.8045 angle_coeff @angle:cx-ni-cx harmonic 88.9 59.59 # 5/2017 4 0.6966 angle_coeff @angle:cx-c2-oh harmonic 85.4 118.33 # 5/2017 2 0.1221 angle_coeff @angle:c-cx-nm harmonic 82.6 116.38 # 5/2017 3 1.0348 angle_coeff @angle:cy-sq-cy harmonic 80.7 76.10 # 5/2017 2 0.0046 angle_coeff @angle:cx-c2-cx harmonic 66.3 114.57 # 5/2017 4 0.4023 angle_coeff @angle:c-cy-c harmonic 64.5 110.83 # 5/2017 2 3.0933 angle_coeff @angle:cy-cy-sq harmonic 68.9 91.32 # 5/2017 4 0.0870 angle_coeff @angle:hx-c3-nl harmonic 60.0 108.77 # 5/2017 2 0.1223 angle_coeff @angle:h2-cx-op harmonic 60.5 116.29 # 5/2017 3 0.4885 angle_coeff @angle:c1-cx-op harmonic 84.4 117.68 # 5/2017 4 0.2200 angle_coeff @angle:cg-c1-cx harmonic 58.4 178.74 # 5/2017 3 0.0281 angle_coeff @angle:cu-c2-na harmonic 85.6 127.64 # 5/2017 3 0.1334 angle_coeff @angle:cy-cy-n2 harmonic 81.2 117.74 # 5/2017 4 0.8366 angle_coeff @angle:ca-nj-cy harmonic 62.1 129.62 # 5/2017 3 2.4722 angle_coeff @angle:ca-cy-nj harmonic 81.6 116.76 # 5/2017 3 0.2183 angle_coeff @angle:ca-cy-h1 harmonic 47.4 109.93 # 5/2017 2 0.0136 angle_coeff @angle:np-py-np harmonic 78.7 104.50 # 5/2017 3 0.3387 angle_coeff @angle:c3-cy-p5 harmonic 77.7 115.52 # 5/2017 4 0.7727 angle_coeff @angle:h1-cy-n2 harmonic 61.4 114.25 # 5/2017 3 0.0152 angle_coeff @angle:sq-p5-ss harmonic 45.6 108.61 # 5/2017 2 angle_coeff @angle:c2-n2-cy harmonic 69.4 116.81 # 5/2017 3 0.1182 angle_coeff @angle:n3-cy-p3 harmonic 100.3 109.52 # 5/2017 4 3.8573 angle_coeff @angle:c3-cy-p3 harmonic 77.1 115.86 # 5/2017 4 0.4668 angle_coeff @angle:cx-c2-nh harmonic 83.5 120.58 # 5/2017 3 1.4728 angle_coeff @angle:op-op-p5 harmonic 140.1 60.28 # 5/2017 3 0.0474 angle_coeff @angle:f-cy-s6 harmonic 81.0 112.88 # 5/2017 4 0.4681 angle_coeff @angle:o-p5-op harmonic 78.8 124.06 # 5/2017 3 0.2749 angle_coeff @angle:c-c-nj harmonic 83.0 115.09 # 5/2017 2 angle_coeff @angle:no-cy-no harmonic 105.4 106.55 # 5/2017 3 0.0285 angle_coeff @angle:cv-cy-f harmonic 85.5 116.68 # 5/2017 2 1.1227 angle_coeff @angle:c-cx-c2 harmonic 65.0 117.67 # 5/2017 3 0.9514 angle_coeff @angle:c2-os-cy harmonic 68.9 110.05 # 5/2017 3 0.0809 angle_coeff @angle:h2-cx-sp harmonic 41.5 115.60 # 5/2017 4 angle_coeff @angle:ce-cx-ce harmonic 66.4 111.50 # 5/2017 2 angle_coeff @angle:ca-os-cy harmonic 66.1 118.86 # 5/2017 3 0.0683 angle_coeff @angle:h2-cy-s4 harmonic 39.8 113.54 # 5/2017 3 5.3672 angle_coeff @angle:ca-c-cy harmonic 66.9 106.90 # 5/2017 3 0.0144 angle_coeff @angle:n3-p5-sq harmonic 58.0 104.94 # 5/2017 4 angle_coeff @angle:n-c-nj harmonic 111.4 113.89 # 5/2017 3 0.2740 angle_coeff @angle:cf-c3-cx harmonic 66.6 108.48 # 5/2017 2 4.7226 angle_coeff @angle:cx-np-sy harmonic 63.2 115.47 # 5/2017 3 0.1653 angle_coeff @angle:c-nj-cl harmonic 68.8 125.57 # 5/2017 4 0.0280 angle_coeff @angle:c-nj-c harmonic 71.2 104.62 # 5/2017 3 19.7506 angle_coeff @angle:nj-c-nj harmonic 122.6 92.54 # 5/2017 3 4.5162 angle_coeff @angle:cx-cx-n2 harmonic 81.5 119.32 # 5/2017 2 0.3408 angle_coeff @angle:nq-p5-nq harmonic 88.0 80.37 # 5/2017 4 0.2774 angle_coeff @angle:p5-nq-p5 harmonic 113.4 99.63 # 5/2017 4 0.2774 angle_coeff @angle:ca-nn-p5 harmonic 80.2 129.96 # 5/2017 4 1.0405 angle_coeff @angle:c3-p5-nj harmonic 59.0 105.57 # 5/2017 2 6.1936 angle_coeff @angle:c3-nj-p5 harmonic 74.0 136.28 # 5/2017 2 0.2518 angle_coeff @angle:c-nj-p5 harmonic 90.1 93.58 # 5/2017 2 1.7014 angle_coeff @angle:n4-cy-p3 harmonic 97.2 114.86 # 5/2017 2 angle_coeff @angle:hx-cy-p3 harmonic 51.0 114.01 # 5/2017 4 0.2613 angle_coeff @angle:cf-cc-sq harmonic 61.4 130.11 # 5/2017 2 0.8984 angle_coeff @angle:ce-cy-cl harmonic 70.9 114.18 # 5/2017 3 3.2837 angle_coeff @angle:cl-np-cx harmonic 69.0 115.01 # 5/2017 2 0.2658 angle_coeff @angle:s6-cy-s6 harmonic 69.2 92.46 # 5/2017 4 0.0205 angle_coeff @angle:c1-c1-cx harmonic 58.5 179.60 # 5/2017 3 0.0811 angle_coeff @angle:c-cy-c2 harmonic 64.2 114.90 # 5/2017 2 2.7878 angle_coeff @angle:cv-cy-h1 harmonic 46.0 116.15 # 5/2017 3 0.4810 angle_coeff @angle:sq-cv-sq harmonic 69.7 100.69 # 5/2017 3 0.0408 angle_coeff @angle:br-cy-c harmonic 63.4 113.79 # 5/2017 3 1.7521 angle_coeff @angle:c3-nl-cy harmonic 62.9 114.43 # 5/2017 2 3.7174 angle_coeff @angle:cy-c1-n1 harmonic 73.4 178.19 # 5/2017 3 0.4447 angle_coeff @angle:c-cy-f harmonic 86.2 111.98 # 5/2017 2 2.6644 angle_coeff @angle:cx-s6-o harmonic 92.4 107.88 # 5/2017 2 0.4105 angle_coeff @angle:c2-cy-oq harmonic 84.4 110.47 # 5/2017 3 0.9895 angle_coeff @angle:np-p5-os harmonic 82.2 100.36 # 5/2017 2 2.0470 angle_coeff @angle:c3-c3-cu harmonic 65.6 112.97 # 5/2017 2 0.0195 angle_coeff @angle:c3-cu-cu harmonic 60.8 152.33 # 5/2017 3 0.0138 angle_coeff @angle:c3-cu-cx harmonic 59.6 143.11 # 5/2017 2 0.0114 angle_coeff @angle:cx-np-p3 harmonic 79.7 117.31 # 5/2017 3 0.2774 angle_coeff @angle:ca-p3-cy harmonic 45.2 106.43 # 5/2017 2 0.0001 angle_coeff @angle:cy-py-s harmonic 45.0 114.96 # 5/2017 4 angle_coeff @angle:ca-py-cy harmonic 44.4 109.38 # 5/2017 4 angle_coeff @angle:np-s6-o harmonic 118.9 106.89 # 5/2017 2 2.5256 angle_coeff @angle:cu-cx-f harmonic 85.0 123.08 # 5/2017 4 angle_coeff @angle:cy-cc-na harmonic 81.1 127.40 # 5/2017 2 0.0024 angle_coeff @angle:c-cy-n2 harmonic 82.6 114.44 # 5/2017 2 0.2400 angle_coeff @angle:nm-cx-os harmonic 106.5 117.51 # 5/2017 2 0.0344 angle_coeff @angle:cl-cx-nm harmonic 89.1 116.53 # 5/2017 2 0.1279 angle_coeff @angle:c3-n-cx harmonic 65.6 115.34 # 5/2017 2 0.4336 angle_coeff @angle:cx-cx-no harmonic 81.2 116.74 # 5/2017 1 angle_coeff @angle:cf-sx-cy harmonic 75.6 87.56 # 5/2017 2 0.0390 angle_coeff @angle:cy-sx-o harmonic 91.5 106.72 # 5/2017 2 0.3476 angle_coeff @angle:h2-cy-sx harmonic 42.6 105.10 # 5/2017 2 0.1610 angle_coeff @angle:nj-cy-sx harmonic 80.9 105.88 # 5/2017 2 0.0913 angle_coeff @angle:cy-cy-sx harmonic 59.1 123.17 # 5/2017 1 angle_coeff @angle:ce-cy-s6 harmonic 61.0 118.02 # 5/2017 2 0.0022 angle_coeff @angle:c-cx-ca harmonic 65.4 115.24 # 5/2017 1 angle_coeff @angle:np-sy-o harmonic 120.8 108.49 # 5/2017 1 angle_coeff @angle:cy-p5-n3 harmonic 57.6 111.83 # 5/2017 2 angle_coeff @angle:cf-c2-cx harmonic 65.1 129.35 # 5/2017 1 angle_coeff @angle:c-cx-cv harmonic 74.1 89.36 # 5/2017 2 0.1403 angle_coeff @angle:cx-cx-s4 harmonic 60.3 118.38 # 5/2017 1 angle_coeff @angle:ca-ss-cy harmonic 71.9 99.29 # 5/2017 1 angle_coeff @angle:cv-ce-cy harmonic 74.8 94.77 # 5/2017 1 angle_coeff @angle:c-cy-cv harmonic 63.8 115.56 # 5/2017 1 angle_coeff @angle:c3-c-cy harmonic 63.5 116.20 # 5/2017 2 0.0213 angle_coeff @angle:cl-cy-f harmonic 93.6 111.16 # 5/2017 2 angle_coeff @angle:c2-nh-cy harmonic 65.9 119.23 # 5/2017 1 angle_coeff @angle:c1-ce-cy harmonic 63.1 136.04 # 5/2017 2 0.0507 angle_coeff @angle:c2-cy-cl harmonic 73.0 107.79 # 5/2017 2 0.0195 angle_coeff @angle:c-cx-c1 harmonic 68.0 110.46 # 5/2017 2 0.0118 angle_coeff @angle:c-cy-n4 harmonic 83.6 105.79 # 5/2017 1 angle_coeff @angle:cx-n4-hn harmonic 46.1 111.43 # 5/2017 1 angle_coeff @angle:c3-ce-cv harmonic 65.1 125.26 # 5/2017 2 0.0413 angle_coeff @angle:cy-nj-os harmonic 79.3 125.33 # 5/2017 1 angle_coeff @angle:c-nj-os harmonic 81.4 125.79 # 5/2017 1 angle_coeff @angle:ce-ce-cy harmonic 73.8 92.04 # 5/2017 2 angle_coeff @angle:cx-p5-o harmonic 61.9 107.77 # 5/2017 2 1.0659 angle_coeff @angle:c3-cy-f harmonic 85.3 116.11 # 5/2017 2 angle_coeff @angle:cx-p5-oh harmonic 62.9 99.62 # 5/2017 2 0.1413 angle_coeff @angle:cx-cx-p5 harmonic 78.2 120.29 # 5/2017 1 angle_coeff @angle:c2-cy-c3 harmonic 66.3 108.95 # 5/2017 1 angle_coeff @angle:ce-cy-oq harmonic 85.4 107.57 # 5/2017 2 0.9131 angle_coeff @angle:c3-c2-cv harmonic 65.2 127.33 # 5/2017 2 0.0282 angle_coeff @angle:cv-c2-ha harmonic 51.1 117.19 # 5/2017 2 0.0186 angle_coeff @angle:c1-c2-cx harmonic 67.3 123.69 # 5/2017 2 0.0388 angle_coeff @angle:c1-cx-c3 harmonic 66.8 112.87 # 5/2017 2 angle_coeff @angle:cy-nh-hn harmonic 46.9 116.45 # 5/2017 1 angle_coeff @angle:cx-ce-n2 harmonic 83.0 126.72 # 5/2017 2 0.1048 angle_coeff @angle:cx-cx-s6 harmonic 61.1 118.42 # 5/2017 1 angle_coeff @angle:ce-n2-cx harmonic 71.4 107.29 # 5/2017 1 angle_coeff @angle:ce-c-cy harmonic 73.1 89.99 # 5/2017 2 0.0125 angle_coeff @angle:cl-c2-cx harmonic 72.9 114.93 # 5/2017 2 0.1831 angle_coeff @angle:c3-c3-cv harmonic 66.3 109.22 # 5/2017 1 angle_coeff @angle:cy-c3-nh harmonic 83.1 111.89 # 5/2017 2 0.0368 angle_coeff @angle:h1-cx-i harmonic 39.1 107.64 # 5/2017 1 angle_coeff @angle:cy-c3-no harmonic 80.3 114.72 # 5/2017 2 0.1964 angle_coeff @angle:c-cx-cl harmonic 71.5 113.26 # 5/2017 2 0.0899 angle_coeff @angle:br-c3-cy harmonic 63.9 109.90 # 5/2017 2 0.2523 angle_coeff @angle:c1-cx-np harmonic 83.8 116.64 # 5/2017 2 0.8442 angle_coeff @angle:cv-cv-nh harmonic 84.8 131.88 # 5/2017 2 3.8189 angle_coeff @angle:cy-cv-nh harmonic 78.4 134.23 # 5/2017 2 1.7020 angle_coeff @angle:ca-cx-n2 harmonic 82.2 118.59 # 5/2017 2 angle_coeff @angle:o-s6-sp harmonic 86.9 116.39 # 5/2017 2 angle_coeff @angle:o-s6-op harmonic 124.0 113.41 # 5/2017 2 angle_coeff @angle:c2-c3-nq harmonic 83.5 113.46 # 5/2017 1 angle_coeff @angle:n3-c3-np harmonic 109.5 106.35 # 5/2017 2 3.6335 angle_coeff @angle:h2-c3-np harmonic 61.6 108.74 # 5/2017 2 2.5491 angle_coeff @angle:cy-nq-nq harmonic 90.9 89.21 # 5/2017 2 0.1168 angle_coeff @angle:c3-s6-cx harmonic 70.0 103.52 # 5/2017 2 0.9319 angle_coeff @angle:c3-cx-s6 harmonic 62.8 111.43 # 5/2017 2 3.0093 angle_coeff @angle:ca-p3-cx harmonic 45.5 105.28 # 5/2017 2 0.0086 angle_coeff @angle:hc-cx-p3 harmonic 52.0 109.32 # 5/2017 2 0.0135 angle_coeff @angle:cx-cx-p3 harmonic 101.6 67.04 # 5/2017 1 angle_coeff @angle:c2-cx-p3 harmonic 77.5 115.96 # 5/2017 2 0.0286 angle_coeff @angle:c3-cx-n harmonic 81.8 118.56 # 5/2017 1 angle_coeff @angle:ce-nm-cx harmonic 64.5 122.65 # 5/2017 2 0.1606 angle_coeff @angle:ca-cx-n3 harmonic 83.5 115.37 # 5/2017 2 3.8559 angle_coeff @angle:ne-sy-np harmonic 118.2 102.64 # 5/2017 1 angle_coeff @angle:h1-cx-n2 harmonic 60.3 115.09 # 5/2017 2 1.3606 angle_coeff @angle:c3-s6-np harmonic 92.2 96.37 # 5/2017 1 angle_coeff @angle:nj-os-s6 harmonic 84.2 112.22 # 5/2017 2 1.9469 angle_coeff @angle:op-np-s6 harmonic 80.0 107.06 # 5/2017 2 1.4278 angle_coeff @angle:cx-np-s6 harmonic 63.4 109.23 # 5/2017 2 2.9273 angle_coeff @angle:cx-np-op harmonic 114.1 57.60 # 5/2017 1 angle_coeff @angle:cx-op-np harmonic 111.2 60.26 # 5/2017 2 0.1701 angle_coeff @angle:np-cx-op harmonic 144.0 62.25 # 5/2017 2 0.2842 angle_coeff @angle:ca-cx-np harmonic 84.1 111.74 # 5/2017 1 angle_coeff @angle:ne-cv-sq harmonic 78.2 130.58 # 5/2017 2 3.9481 angle_coeff @angle:cx-c2-n harmonic 88.7 105.90 # 5/2017 2 1.9664 angle_coeff @angle:n-c-ni harmonic 112.5 108.96 # 5/2017 2 1.0016 angle_coeff @angle:cy-s4-os harmonic 89.8 99.89 # 5/2017 2 angle_coeff @angle:cy-s4-cy harmonic 77.5 77.06 # 5/2017 2 6.0783 angle_coeff @angle:s4-cy-s6 harmonic 66.6 96.33 # 5/2017 2 angle_coeff @angle:cy-c3-cy harmonic 70.1 96.03 # 5/2017 2 angle_coeff @angle:op-p5-op harmonic 110.1 58.98 # 5/2017 2 0.5147 angle_coeff @angle:nh-p5-op harmonic 79.4 109.75 # 5/2017 1 angle_coeff @angle:hn-nl-hn harmonic 38.3 114.25 # 5/2017 2 0.1940 angle_coeff @angle:c-cy-nl harmonic 82.5 108.19 # 5/2017 2 3.6695 angle_coeff @angle:c-cy-hx harmonic 46.7 108.37 # 5/2017 1 angle_coeff @angle:cy-cc-nd harmonic 83.6 123.93 # 5/2017 2 0.0382 angle_coeff @angle:c1-cv-cy harmonic 63.5 134.78 # 5/2017 1 angle_coeff @angle:h2-cx-nm harmonic 58.9 120.16 # 5/2017 1 angle_coeff @angle:cl-cx-h2 harmonic 48.7 109.56 # 5/2017 2 0.9176 angle_coeff @angle:c3-cx-sp harmonic 61.7 117.95 # 5/2017 2 0.2577 angle_coeff @angle:h1-cx-sp harmonic 41.9 113.87 # 5/2017 1 angle_coeff @angle:cx-cx-sp harmonic 82.6 66.15 # 5/2017 1 angle_coeff @angle:cy-cy-sy harmonic 61.1 116.36 # 5/2017 2 0.7368 angle_coeff @angle:cy-sy-o harmonic 91.6 109.31 # 5/2017 2 0.3216 angle_coeff @angle:c3-s4-cy harmonic 72.9 90.94 # 5/2017 2 0.4605 angle_coeff @angle:nj-cy-s4 harmonic 77.9 109.36 # 5/2017 2 1.2804 angle_coeff @angle:c1-cx-n3 harmonic 84.5 116.77 # 5/2017 2 angle_coeff @angle:c3-s4-cx harmonic 71.6 95.81 # 5/2017 2 0.0898 angle_coeff @angle:c-cy-ca harmonic 65.5 109.95 # 5/2017 2 3.2201 angle_coeff @angle:ce-os-cx harmonic 70.2 106.77 # 5/2017 2 angle_coeff @angle:cx-c-s harmonic 63.5 126.27 # 5/2017 2 1.8035 angle_coeff @angle:cy-ca-nb harmonic 84.1 118.93 # 5/2017 1 angle_coeff @angle:cl-cx-n2 harmonic 89.2 116.42 # 5/2017 2 0.1700 angle_coeff @angle:c3-cx-cl harmonic 70.7 115.01 # 5/2017 2 0.9036 angle_coeff @angle:cl-cy-p3 harmonic 89.4 113.21 # 5/2017 2 0.6632 angle_coeff @angle:cl-cy-p5 harmonic 89.4 114.53 # 5/2017 2 3.2198 angle_coeff @angle:c1-cx-c1 harmonic 68.5 113.23 # 5/2017 1 angle_coeff @angle:nn-p5-nn harmonic 91.9 79.92 # 5/2017 2 angle_coeff @angle:p5-nn-p5 harmonic 117.9 100.08 # 5/2017 2 angle_coeff @angle:cp-ca-cx harmonic 69.6 108.27 # 5/2017 2 0.1673 angle_coeff @angle:ce-cv-cx harmonic 63.1 134.57 # 5/2017 2 1.2860 angle_coeff @angle:cc-sq-cc harmonic 81.7 80.38 # 5/2017 2 0.1168 angle_coeff @angle:sq-cc-sq harmonic 69.4 99.62 # 5/2017 2 0.1606 angle_coeff @angle:ca-cy-cl harmonic 72.1 110.44 # 5/2017 2 0.0111 angle_coeff @angle:c3-cy-nl harmonic 80.6 114.62 # 5/2017 2 0.5512 angle_coeff @angle:sq-cy-ss harmonic 62.6 113.15 # 5/2017 2 1.3344 angle_coeff @angle:cx-c3-py harmonic 83.6 104.34 # 5/2017 1 angle_coeff @angle:cy-s4-nq harmonic 101.5 76.85 # 5/2017 2 angle_coeff @angle:nq-s4-o harmonic 116.8 114.17 # 5/2017 2 angle_coeff @angle:c3-nq-s4 harmonic 61.0 124.45 # 5/2017 2 angle_coeff @angle:cy-nq-no harmonic 80.8 123.23 # 5/2017 1 angle_coeff @angle:nq-no-o harmonic 114.1 117.13 # 5/2017 2 0.0089 angle_coeff @angle:ce-cu-cx harmonic 92.8 65.87 # 5/2017 2 1.1024 angle_coeff @angle:cu-ce-cx harmonic 93.9 62.58 # 5/2017 2 0.8974 angle_coeff @angle:ca-ce-cu harmonic 60.3 155.34 # 5/2017 1 angle_coeff @angle:cv-cy-nj harmonic 94.3 87.16 # 5/2017 2 0.0068 angle_coeff @angle:ca-ce-cx harmonic 59.3 142.12 # 5/2017 2 0.8654 angle_coeff @angle:ce-cx-cu harmonic 98.7 51.55 # 5/2017 2 0.2050 angle_coeff @angle:cy-s6-nj harmonic 103.3 77.53 # 5/2017 2 0.0220 angle_coeff @angle:c3-cy-s6 harmonic 61.0 117.31 # 5/2017 2 1.6097 angle_coeff @angle:c2-cy-os harmonic 87.7 104.91 # 5/2017 2 0.0532 angle_coeff @angle:c3-cy-nn harmonic 80.9 117.09 # 5/2017 1 angle_coeff @angle:h1-cx-oh harmonic 63.3 111.16 # 5/2017 2 2.1291 angle_coeff @angle:cc-cx-op harmonic 84.0 116.69 # 5/2017 1 angle_coeff @angle:c-c3-np harmonic 83.7 111.18 # 5/2017 2 0.3155 angle_coeff @angle:cx-os-p5 harmonic 83.1 121.49 # 5/2017 1 angle_coeff @angle:oq-cy-oq harmonic 118.8 90.73 # 5/2017 2 0.2180 angle_coeff @angle:cy-cd-nd harmonic 83.8 118.88 # 5/2017 2 0.3763 angle_coeff @angle:cx-c-ne harmonic 85.6 112.89 # 5/2017 2 3.0729 angle_coeff @angle:oq-cy-os harmonic 109.8 108.91 # 5/2017 2 1.6832 angle_coeff @angle:ce-cx-cf harmonic 68.1 106.30 # 5/2017 2 0.2737 angle_coeff @angle:cf-cx-op harmonic 81.8 120.46 # 5/2017 2 0.3089 angle_coeff @angle:cf-cf-cx harmonic 69.5 105.06 # 5/2017 1 angle_coeff @angle:cv-cu-cx harmonic 61.6 149.42 # 5/2017 1 angle_coeff @angle:cx-sp-sp harmonic 95.8 54.12 # 5/2017 2 angle_coeff @angle:br-c2-cx harmonic 65.7 113.08 # 5/2017 2 0.6246 angle_coeff @angle:cy-cy-n1 harmonic 82.0 115.36 # 5/2017 1 angle_coeff @angle:c-cx-f harmonic 87.2 113.85 # 5/2017 2 0.1033 angle_coeff @angle:c-cx-cy harmonic 73.5 89.45 # 5/2017 2 3.2844 angle_coeff @angle:c3-cy-cx harmonic 64.9 112.55 # 5/2017 2 1.4880 angle_coeff @angle:c3-p5-np harmonic 60.2 104.48 # 5/2017 2 0.0144 angle_coeff @angle:cy-p5-s harmonic 45.6 116.63 # 5/2017 2 angle_coeff @angle:np-p3-ss harmonic 60.2 98.78 # 5/2017 2 3.2750 angle_coeff @angle:cy-cy-p5 harmonic 89.4 86.58 # 5/2017 2 angle_coeff @angle:cy-cv-n2 harmonic 80.6 132.92 # 5/2017 2 2.7922 angle_coeff @angle:c1-c3-cy harmonic 66.8 110.29 # 5/2017 1 angle_coeff @angle:oq-p5-oq harmonic 87.3 85.53 # 5/2017 2 angle_coeff @angle:p5-oq-p5 harmonic 117.7 94.45 # 5/2017 1 angle_coeff @angle:cx-cx-n1 harmonic 82.0 122.22 # 5/2017 2 2.3482 angle_coeff @angle:cd-cx-h1 harmonic 47.8 112.90 # 5/2017 2 0.0019 angle_coeff @angle:cd-cx-np harmonic 80.5 123.31 # 5/2017 2 angle_coeff @angle:c2-cx-cd harmonic 66.2 115.40 # 5/2017 2 0.2042 angle_coeff @angle:cx-op-op harmonic 110.3 56.13 # 5/2017 1 angle_coeff @angle:s4-cy-sq harmonic 68.1 92.38 # 5/2017 2 0.0006 angle_coeff @angle:c3-cy-s4 harmonic 64.3 100.56 # 5/2017 2 0.0091 angle_coeff @angle:c3-cy-h2 harmonic 45.2 118.37 # 5/2017 1 angle_coeff @angle:c3-cy-sq harmonic 64.2 106.21 # 5/2017 2 0.0145 angle_coeff @angle:cx-c2-os harmonic 85.7 116.34 # 5/2017 2 3.6043 angle_coeff @angle:cy-c3-s6 harmonic 65.3 106.22 # 5/2017 2 angle_coeff @angle:cy-py-cy harmonic 49.3 83.53 # 5/2017 2 angle_coeff @angle:py-cy-py harmonic 106.6 96.47 # 5/2017 2 angle_coeff @angle:cl-cy-cv harmonic 71.0 113.53 # 5/2017 2 0.7703 angle_coeff @angle:cl-c2-cv harmonic 72.6 122.17 # 5/2017 2 0.6394 angle_coeff @angle:cx-np-os harmonic 83.7 110.33 # 5/2017 2 1.1321 angle_coeff @angle:c-cy-oh harmonic 86.7 104.48 # 5/2017 1 angle_coeff @angle:c3-cy-oh harmonic 84.8 110.75 # 5/2017 2 1.5973 angle_coeff @angle:c3-nh-cy harmonic 64.1 119.55 # 5/2017 2 3.3739 angle_coeff @angle:c3-p5-op harmonic 60.3 107.93 # 5/2017 2 0.1775 angle_coeff @angle:ca-ce-cy harmonic 67.0 110.27 # 5/2017 2 19.5804 angle_coeff @angle:ca-cy-ce harmonic 69.3 100.40 # 5/2017 2 16.4058 angle_coeff @angle:cx-cu-f harmonic 78.9 146.47 # 5/2017 2 angle_coeff @angle:cu-cu-f harmonic 83.5 150.20 # 5/2017 2 angle_coeff @angle:c1-cy-hc harmonic 49.2 108.46 # 5/2017 1 angle_coeff @angle:n3-py-np harmonic 77.8 107.41 # 5/2017 1 angle_coeff @angle:cy-c3-n harmonic 88.5 98.88 # 5/2017 1 angle_coeff @angle:n2-ce-nm harmonic 109.9 124.51 # 5/2017 1 angle_coeff @angle:ce-ce-nm harmonic 84.6 119.01 # 5/2017 1 angle_coeff @angle:ca-ne-cv harmonic 68.1 124.70 # 5/2017 1 angle_coeff @angle:c2-cx-ni harmonic 85.5 107.88 # 5/2017 1 angle_coeff @angle:c-nj-nq harmonic 91.4 95.27 # 5/2017 1 angle_coeff @angle:ca-nj-nq harmonic 79.6 125.44 # 5/2017 1 angle_coeff @angle:cy-nq-nj harmonic 92.6 87.97 # 5/2017 1 angle_coeff @angle:hn-nq-nj harmonic 60.9 106.36 # 5/2017 1 angle_coeff @angle:c3-cy-no harmonic 80.1 116.41 # 5/2017 1 angle_coeff @angle:c-cy-sy harmonic 63.4 108.13 # 5/2017 1 angle_coeff @angle:ca-sy-cy harmonic 69.6 105.32 # 5/2017 1 angle_coeff @angle:h2-cx-np harmonic 59.3 116.40 # 5/2017 1 angle_coeff @angle:ca-cx-h2 harmonic 46.7 116.36 # 5/2017 1 angle_coeff @angle:c3-ss-cx harmonic 68.5 107.07 # 5/2017 1 angle_coeff @angle:cd-c3-cy harmonic 65.3 112.94 # 5/2017 1 angle_coeff @angle:c1-cx-ss harmonic 62.8 115.61 # 5/2017 1 angle_coeff @angle:c-cx-s4 harmonic 63.5 106.85 # 5/2017 1 angle_coeff @angle:cx-c3-s6 harmonic 66.0 104.37 # 5/2017 1 angle_coeff @angle:c2-c1-cv harmonic 60.2 179.30 # 5/2017 1 angle_coeff @angle:cx-c2-f harmonic 88.9 112.57 # 5/2017 1 angle_coeff @angle:ce-n2-nj harmonic 89.0 115.30 # 5/2017 1 angle_coeff @angle:cy-nj-n2 harmonic 77.2 133.72 # 5/2017 1 angle_coeff @angle:c-nj-n2 harmonic 80.6 129.93 # 5/2017 1 angle_coeff @angle:cx-sp-cx harmonic 103.6 47.47 # 5/2017 1 angle_coeff @angle:op-s6-sp harmonic 120.4 58.92 # 5/2017 1 angle_coeff @angle:op-sp-s6 harmonic 128.1 48.17 # 5/2017 1 angle_coeff @angle:s6-op-sp harmonic 78.4 72.91 # 5/2017 1 angle_coeff @angle:ce-cy-s4 harmonic 59.5 118.23 # 5/2017 1 angle_coeff @angle:cx-cy-nj harmonic 93.6 87.93 # 5/2017 1 angle_coeff @angle:cx-cy-h2 harmonic 44.4 123.72 # 5/2017 1 angle_coeff @angle:cx-cy-s6 harmonic 61.3 116.63 # 5/2017 1 angle_coeff @angle:cx-c-nj harmonic 95.5 90.16 # 5/2017 1 angle_coeff @angle:cd-c-cy harmonic 64.3 117.42 # 5/2017 1 angle_coeff @angle:c-nj-c1 harmonic 64.0 134.58 # 5/2017 1 angle_coeff @angle:c1-nj-cy harmonic 62.8 131.60 # 5/2017 1 angle_coeff @angle:cy-c3-i harmonic 59.7 115.35 # 5/2017 1 angle_coeff @angle:cg-c1-nj harmonic 76.4 179.85 # 5/2017 1 angle_coeff @angle:br-cy-c3 harmonic 63.0 115.71 # 5/2017 1 angle_coeff @angle:cx-c3-cy harmonic 69.8 97.58 # 5/2017 1 angle_coeff @angle:br-cy-cx harmonic 62.4 118.03 # 5/2017 1 angle_coeff @angle:c3-cx-cy harmonic 69.6 98.40 # 5/2017 1 angle_coeff @angle:cc-c3-cy harmonic 65.2 113.36 # 5/2017 1 angle_coeff @angle:c1-cy-oh harmonic 89.5 105.02 # 5/2017 1 angle_coeff @angle:c3-nh-cx harmonic 63.0 124.94 # 5/2017 1 angle_coeff @angle:cl-c-cx harmonic 71.3 112.60 # 5/2017 1 angle_coeff @angle:nj-c3-os harmonic 110.4 107.76 # 5/2017 1 angle_coeff @angle:cv-p3-n3 harmonic 59.7 106.66 # 5/2017 1 angle_coeff @angle:cy-p3-n3 harmonic 57.0 110.11 # 5/2017 1 angle_coeff @angle:cv-p3-cy harmonic 52.7 79.26 # 5/2017 1 angle_coeff @angle:cl-p5-cv harmonic 51.0 121.62 # 5/2017 1 angle_coeff @angle:cl-p5-cy harmonic 51.4 109.94 # 5/2017 1 angle_coeff @angle:cv-p5-n3 harmonic 60.1 117.63 # 5/2017 1 angle_coeff @angle:cv-p5-cy harmonic 52.3 86.14 # 5/2017 1 angle_coeff @angle:cl-cv-p3 harmonic 88.3 126.70 # 5/2017 1 angle_coeff @angle:cl-cv-p5 harmonic 90.7 129.39 # 5/2017 1 angle_coeff @angle:p3-cv-p5 harmonic 113.7 103.91 # 5/2017 1 angle_coeff @angle:p3-cy-p5 harmonic 112.1 90.63 # 5/2017 1 angle_coeff @angle:h1-cx-p5 harmonic 53.1 114.46 # 5/2017 1 angle_coeff @angle:op-cx-p5 harmonic 101.5 114.21 # 5/2017 1 angle_coeff @angle:ca-cy-oq harmonic 83.3 113.13 # 5/2017 1 angle_coeff @angle:c-cy-ce harmonic 64.4 113.62 # 5/2017 1 angle_coeff @angle:cf-ss-cx harmonic 71.7 100.73 # 5/2017 1 angle_coeff @angle:no-cx-op harmonic 104.5 115.78 # 5/2017 1 angle_coeff @angle:ce-cy-os harmonic 84.2 113.17 # 5/2017 1 angle_coeff @angle:h2-cx-no harmonic 59.8 110.83 # 5/2017 1 angle_coeff @angle:op-cx-s6 harmonic 79.8 111.21 # 5/2017 1 angle_coeff @angle:ce-cu-os harmonic 80.9 152.34 # 5/2017 1 angle_coeff @angle:cx-cu-os harmonic 79.0 140.68 # 5/2017 1 angle_coeff @angle:c3-os-cu harmonic 67.5 115.62 # 5/2017 1 angle_coeff @angle:cy-os-p5 harmonic 80.4 128.86 # 5/2017 1 angle_coeff @angle:sp-cx-sp harmonic 79.7 71.77 # 5/2017 1 angle_coeff @angle:ca-sy-np harmonic 91.9 101.17 # 5/2017 1 angle_coeff @angle:ni-c-ni harmonic 109.7 110.35 # 5/2017 1 angle_coeff @angle:c1-c3-nj harmonic 86.0 110.55 # 5/2017 1 angle_coeff @angle:cy-cy-s4 harmonic 58.0 122.92 # 5/2017 1 angle_coeff @angle:br-cy-br harmonic 67.9 111.77 # 5/2017 1 angle_coeff @angle:c1-cx-ce harmonic 64.4 123.15 # 5/2017 1 angle_coeff @angle:ce-cx-no harmonic 81.2 117.03 # 5/2017 1 angle_coeff @angle:c1-cx-cu harmonic 64.9 123.96 # 5/2017 1 angle_coeff @angle:cu-cx-no harmonic 82.0 117.44 # 5/2017 1 angle_coeff @angle:c1-cx-no harmonic 84.8 111.51 # 5/2017 1 angle_coeff @angle:cx-cu-ha harmonic 42.9 141.93 # 5/2017 1 angle_coeff @angle:ce-cu-ha harmonic 45.4 153.29 # 5/2017 1 angle_coeff @angle:c-oq-cv harmonic 74.9 90.77 # 5/2017 1 angle_coeff @angle:cx-c-oq harmonic 94.7 93.03 # 5/2017 1 angle_coeff @angle:cx-cv-oq harmonic 93.6 91.01 # 5/2017 1 angle_coeff @angle:cu-cv-oq harmonic 84.7 126.39 # 5/2017 1 angle_coeff @angle:cu-cv-cx harmonic 62.1 142.60 # 5/2017 1 angle_coeff @angle:cy-ce-n2 harmonic 81.5 129.87 # 5/2017 1 angle_coeff @angle:na-cc-nm harmonic 107.1 121.71 # 5/2017 1 angle_coeff @angle:nd-cc-nm harmonic 106.5 128.30 # 5/2017 1 angle_coeff @angle:cx-c-cy harmonic 72.3 90.96 # 5/2017 1 angle_coeff @angle:cx-cy-cx harmonic 64.3 115.08 # 5/2017 1 angle_coeff @angle:c3-ss-cv harmonic 72.5 101.05 # 5/2017 1 angle_coeff @angle:sq-cv-ss harmonic 62.5 127.72 # 5/2017 1 angle_coeff @angle:ce-cy-sq harmonic 70.8 87.80 # 5/2017 1 angle_coeff @angle:cy-p5-cy harmonic 51.5 80.34 # 5/2017 1 angle_coeff @angle:c3-cy-ss harmonic 63.4 108.69 # 5/2017 1 angle_coeff @angle:c-cx-no harmonic 83.2 111.53 # 5/2017 1 angle_coeff @angle:cy-c2-o harmonic 85.2 122.78 # 5/2017 1 angle_coeff @angle:ce-c-oq harmonic 95.6 92.92 # 5/2017 1 angle_coeff @angle:s4-cy-s4 harmonic 66.1 94.86 # 5/2017 1 angle_coeff @angle:s4-nq-s4 harmonic 65.8 109.31 # 5/2017 1 angle_coeff @angle:br-cy-oq harmonic 80.6 112.77 # 5/2017 1 angle_coeff @angle:br-c3-cx harmonic 63.8 110.58 # 5/2017 1 angle_coeff @angle:cl-cx-f harmonic 92.9 113.42 # 5/2017 1 angle_coeff @angle:cy-os-no harmonic 83.0 114.10 # 5/2017 1 angle_coeff @angle:nj-c-os harmonic 113.9 110.38 # 5/2017 1 angle_coeff @angle:f-cx-os harmonic 112.8 115.27 # 5/2017 1 angle_coeff @angle:c2-cy-nq harmonic 80.8 118.88 # 5/2017 1 angle_coeff @angle:cx-c3-p5 harmonic 80.4 112.94 # 5/2017 1 angle_coeff @angle:n3-cx-oh harmonic 110.1 111.48 # 5/2017 1 angle_coeff @angle:cx-c3-no harmonic 85.3 102.42 # 5/2017 1 angle_coeff @angle:c3-nl-c3 harmonic 64.8 108.92 # 5/2017 1 angle_coeff @angle:c3-cy-hx harmonic 46.5 111.70 # 5/2017 1 angle_coeff @angle:c3-c3-nl harmonic 81.1 113.93 # 5/2017 1 angle_coeff @angle:cl-c2-cy harmonic 69.9 123.60 # 5/2017 1 angle_coeff @angle:ca-cc-cy harmonic 62.9 128.96 # 5/2017 1 angle_coeff @angle:cf-ce-cx harmonic 69.4 111.99 # 5/2017 1 angle_coeff @angle:cc-n-cy harmonic 66.1 120.06 # 5/2017 1 angle_coeff @angle:ce-cx-n2 harmonic 126.8 49.50 # 5/2017 1 angle_coeff @angle:c-cx-n2 harmonic 82.8 116.10 # 5/2017 1 angle_coeff @angle:nb-ca-nn harmonic 111.5 119.11 # 5/2017 1 angle_coeff @angle:cy-n3-s6 harmonic 64.4 117.44 # 5/2017 1 angle_coeff @angle:br-cy-h1 harmonic 42.9 106.03 # 5/2017 1 angle_coeff @angle:c3-cx-oh harmonic 83.7 115.84 # 5/2017 1 angle_coeff @angle:c3-cx-cc harmonic 65.6 115.28 # 5/2017 1 angle_coeff @angle:ca-c3-np harmonic 84.1 110.86 # 5/2017 1 angle_coeff @angle:cy-c3-na harmonic 81.9 115.21 # 5/2017 1 angle_coeff @angle:np-c3-np harmonic 110.9 103.87 # 5/2017 1 angle_coeff @angle:cl-cv-cv harmonic 69.1 133.87 # 5/2017 1 angle_coeff @angle:cl-cv-cy harmonic 67.4 131.66 # 5/2017 1 angle_coeff @angle:cv-cv-os harmonic 85.3 130.42 # 5/2017 1 angle_coeff @angle:cy-cv-os harmonic 78.3 134.37 # 5/2017 1 angle_coeff @angle:c2-cy-cv harmonic 64.1 117.51 # 5/2017 1 angle_coeff @angle:cv-os-p5 harmonic 82.1 126.68 # 5/2017 1 angle_coeff @angle:c3-nq-nq harmonic 82.1 111.23 # 5/2017 1 angle_coeff @angle:c3-nh-cv harmonic 64.4 124.63 # 5/2017 1 angle_coeff @angle:hn-nq-nq harmonic 59.4 106.94 # 5/2017 1 angle_coeff @angle:cx-c2-ne harmonic 87.3 116.30 # 5/2017 1 angle_coeff @angle:cv-nh-hn harmonic 49.6 114.59 # 5/2017 1 angle_coeff @angle:cv-nh-n2 harmonic 86.6 117.39 # 5/2017 1 angle_coeff @angle:cc-os-cy harmonic 65.7 120.91 # 5/2017 1 angle_coeff @angle:cx-ce-n1 harmonic 84.1 122.09 # 5/2017 1 angle_coeff @angle:cv-nh-o harmonic 89.9 115.74 # 5/2017 1 angle_coeff @angle:cc-cx-h1 harmonic 47.3 116.98 # 5/2017 1 angle_coeff @angle:cc-cc-cx harmonic 66.9 118.16 # 5/2017 1 angle_coeff @angle:c2-cy-ce harmonic 64.4 116.90 # 5/2017 1 angle_coeff @angle:ce-cy-oh harmonic 84.2 113.87 # 5/2017 1 angle_coeff @angle:cx-p3-cx harmonic 67.4 45.87 # 5/2017 1 angle_coeff @angle:cc-ce-nj harmonic 85.3 115.31 # 5/2017 1 angle_coeff @angle:cy-ce-n1 harmonic 86.5 113.97 # 5/2017 1 angle_coeff @angle:ce-cy-n1 harmonic 85.8 108.60 # 5/2017 1 angle_coeff @angle:c1-n1-cy harmonic 57.7 179.35 # 5/2017 1 angle_coeff @angle:c-op-cx harmonic 95.6 57.80 # 5/2017 1 angle_coeff @angle:cx-c-op harmonic 109.0 72.05 # 5/2017 1 angle_coeff @angle:o-c-op harmonic 110.4 137.49 # 5/2017 1 angle_coeff @angle:c3-c-ni harmonic 83.4 114.01 # 5/2017 1 angle_coeff @angle:c-ne-cu harmonic 70.1 118.64 # 5/2017 1 angle_coeff @angle:cu-cx-op harmonic 125.9 51.95 # 5/2017 1 angle_coeff @angle:cx-cu-ne harmonic 75.8 158.18 # 5/2017 1 angle_coeff @angle:ne-cu-op harmonic 110.3 133.54 # 5/2017 1 angle_coeff @angle:cx-cu-op harmonic 113.8 68.28 # 5/2017 1 angle_coeff @angle:cy-c-s harmonic 63.1 124.50 # 5/2017 1 angle_coeff @angle:cu-op-cx harmonic 94.1 59.77 # 5/2017 1 angle_coeff @angle:cd-cx-op harmonic 84.0 115.97 # 5/2017 1 angle_coeff @angle:c-cx-cd harmonic 64.7 119.27 # 5/2017 1 angle_coeff @angle:c3-cv-cy harmonic 59.2 138.62 # 5/2017 1 angle_coeff @angle:c3-cv-ce harmonic 64.9 127.59 # 5/2017 1 angle_coeff @angle:os-cy-os harmonic 112.3 107.01 # 5/2017 1 angle_coeff @angle:c3-os-nj harmonic 84.8 110.39 # 5/2017 1 angle_coeff @angle:cy-c3-ss harmonic 62.0 114.66 # 5/2017 1 angle_coeff @angle:c-cx-oh harmonic 80.1 128.25 # 5/2017 1 angle_coeff @angle:ce-cx-oh harmonic 81.0 125.60 # 5/2017 1 angle_coeff @angle:ca-c3-nk harmonic 81.3 115.36 # 5/2017 1 angle_coeff @angle:cy-cx-op harmonic 82.3 116.61 # 5/2017 1 angle_coeff @angle:ch-c-cx harmonic 66.4 115.27 # 5/2017 1 angle_coeff @angle:cy-cx-h1 harmonic 46.1 114.75 # 5/2017 1 angle_coeff @angle:cx-cy-nq harmonic 81.4 115.83 # 5/2017 1 angle_coeff @angle:cx-cy-h1 harmonic 47.2 109.34 # 5/2017 1 angle_coeff @angle:np-p3-np harmonic 79.8 95.24 # 5/2017 1 angle_coeff @angle:h2-cy-nq harmonic 59.0 115.82 # 5/2017 1 angle_coeff @angle:nq-cy-os harmonic 106.0 115.12 # 5/2017 1 angle_coeff @angle:cv-n2-os harmonic 90.9 109.54 # 5/2017 1 angle_coeff @angle:c3-s6-nj harmonic 92.2 100.02 # 5/2017 1 angle_coeff @angle:cy-c2-nh harmonic 83.3 118.62 # 5/2017 1 angle_coeff @angle:cy-c2-n2 harmonic 83.4 124.85 # 5/2017 1 angle_coeff @angle:c2-cy-ca harmonic 64.5 116.61 # 5/2017 1 angle_coeff @angle:c-sq-cy harmonic 80.9 76.78 # 5/2017 1 angle_coeff @angle:cc-n-cx harmonic 65.9 120.69 # 5/2017 1 angle_coeff @angle:c3-nj-cx harmonic 61.0 132.94 # 5/2017 1 angle_coeff @angle:nj-c-oq harmonic 123.0 93.75 # 5/2017 1 angle_coeff @angle:nj-cx-op harmonic 102.1 125.92 # 5/2017 1 angle_coeff @angle:nj-cx-oq harmonic 120.6 90.20 # 5/2017 1 angle_coeff @angle:cx-cx-oq harmonic 79.9 125.67 # 5/2017 1 angle_coeff @angle:op-cx-oq harmonic 105.4 119.09 # 5/2017 1 angle_coeff @angle:c-oq-cx harmonic 76.4 87.79 # 5/2017 1 angle_coeff @angle:c3-os-np harmonic 84.6 107.95 # 5/2017 1 angle_coeff @angle:n-cx-op harmonic 108.1 113.29 # 5/2017 1 angle_coeff @angle:c2-cx-ce harmonic 68.5 105.95 # 5/2017 1 angle_coeff @angle:cu-c2-n harmonic 86.0 126.56 # 5/2017 1 angle_coeff @angle:c-cy-ss harmonic 60.6 118.39 # 5/2017 1 angle_coeff @angle:c1-n1-cx harmonic 59.2 177.15 # 5/2017 1 angle_coeff @angle:n1-cx-op harmonic 107.8 117.37 # 5/2017 1 angle_coeff @angle:ca-cy-nh harmonic 84.4 111.09 # 5/2017 1 angle_coeff @angle:cy-n3-sy harmonic 62.4 122.88 # 5/2017 1 angle_coeff @angle:op-cx-op harmonic 140.9 66.60 # 5/2017 1 angle_coeff @angle:ca-ce-cv harmonic 63.2 137.31 # 5/2017 1 angle_coeff @angle:c1-cx-ni harmonic 83.6 115.91 # 5/2017 1 angle_coeff @angle:c2-cy-c2 harmonic 65.3 114.06 # 5/2017 1 angle_coeff @angle:c1-c3-nq harmonic 85.3 112.05 # 5/2017 1 angle_coeff @angle:c1-c3-nk harmonic 85.0 108.99 # 5/2017 1 angle_coeff @angle:cy-c-ss harmonic 62.5 115.55 # 5/2017 1 angle_coeff @angle:nj-cy-sh harmonic 78.8 114.00 # 5/2017 1 angle_coeff @angle:h2-cy-sh harmonic 42.4 109.40 # 5/2017 1 angle_coeff @angle:cy-cy-sh harmonic 61.0 117.83 # 5/2017 1 angle_coeff @angle:cy-sh-hs harmonic 52.2 93.94 # 5/2017 1 angle_coeff @angle:c1-cy-cl harmonic 74.3 106.10 # 5/2017 1 angle_coeff @angle:c1-cy-cv harmonic 65.0 117.74 # 5/2017 1 angle_coeff @angle:n3-cx-p5 harmonic 100.7 115.88 # 5/2017 1 angle_coeff @angle:o-c-sq harmonic 75.1 132.86 # 5/2017 1 angle_coeff @angle:c-cx-cu harmonic 65.0 118.78 # 5/2017 1 angle_coeff @angle:ca-cx-f harmonic 88.1 111.96 # 5/2017 1 angle_coeff @angle:c2-cy-f harmonic 89.1 108.45 # 5/2017 1 angle_coeff @angle:cy-c2-f harmonic 86.1 117.19 # 5/2017 1 angle_coeff @angle:c2-cx-nm harmonic 83.8 114.54 # 5/2017 1 angle_coeff @angle:cy-c-sq harmonic 68.6 94.13 # 5/2017 1 angle_coeff @angle:c1-cy-oq harmonic 86.2 109.67 # 5/2017 1 angle_coeff @angle:c1-cy-c3 harmonic 66.9 110.22 # 5/2017 1 angle_coeff @angle:op-cx-s4 harmonic 78.5 111.64 # 5/2017 1 angle_coeff @angle:c3-cx-s4 harmonic 60.8 115.92 # 5/2017 1 angle_coeff @angle:ca-os-cx harmonic 70.1 106.92 # 5/2017 1 } # (end of angle_coeffs) write_once("Data Angles By Type") { @angle:hw-ow-hw @atom:hw @atom:ow @atom:hw @angle:hw-hw-ow @atom:hw @atom:hw @atom:ow @angle:br-c1-br @atom:br @atom:c1 @atom:br @angle:br-c1-c1 @atom:br @atom:c1 @atom:c1 @angle:c1-c1-c1 @atom:c1 @atom:c1 @atom:c1 @angle:c1-c1-c2 @atom:c1 @atom:c1 @atom:c2 @angle:c1-c1-c3 @atom:c1 @atom:c1 @atom:c3 @angle:c1-c1-ca @atom:c1 @atom:c1 @atom:ca @angle:c1-c1-cl @atom:c1 @atom:c1 @atom:cl @angle:c1-c1-f @atom:c1 @atom:c1 @atom:f @angle:c1-c1-ha @atom:c1 @atom:c1 @atom:ha @angle:c1-c1-hc @atom:c1 @atom:c1 @atom:hc @angle:c1-c1-i @atom:c1 @atom:c1 @atom:i @angle:c1-c1-n1 @atom:c1 @atom:c1 @atom:n1 @angle:c1-c1-n2 @atom:c1 @atom:c1 @atom:n2 @angle:c1-c1-n3 @atom:c1 @atom:c1 @atom:n3 @angle:c1-c1-n4 @atom:c1 @atom:c1 @atom:n4 @angle:c1-c1-n @atom:c1 @atom:c1 @atom:n @angle:c1-c1-na @atom:c1 @atom:c1 @atom:na @angle:c1-c1-nh @atom:c1 @atom:c1 @atom:nh @angle:c1-c1-no @atom:c1 @atom:c1 @atom:no @angle:c1-c1-o @atom:c1 @atom:c1 @atom:o @angle:c1-c1-oh @atom:c1 @atom:c1 @atom:oh @angle:c1-c1-os @atom:c1 @atom:c1 @atom:os @angle:c1-c1-p2 @atom:c1 @atom:c1 @atom:p2 @angle:c1-c1-p3 @atom:c1 @atom:c1 @atom:p3 @angle:c1-c1-p4 @atom:c1 @atom:c1 @atom:p4 @angle:c1-c1-p5 @atom:c1 @atom:c1 @atom:p5 @angle:c1-c1-s4 @atom:c1 @atom:c1 @atom:s4 @angle:c1-c1-s6 @atom:c1 @atom:c1 @atom:s6 @angle:c1-c1-s @atom:c1 @atom:c1 @atom:s @angle:c1-c1-sh @atom:c1 @atom:c1 @atom:sh @angle:c1-c1-ss @atom:c1 @atom:c1 @atom:ss @angle:c2-c1-c2 @atom:c2 @atom:c1 @atom:c2 @angle:c2-c1-ce @atom:c2 @atom:c1 @atom:ce @angle:c2-c1-n1 @atom:c2 @atom:c1 @atom:n1 @angle:c2-c1-o @atom:c2 @atom:c1 @atom:o @angle:c2-c1-s2 @atom:c2 @atom:c1 @atom:s2 @angle:c3-c1-c3 @atom:c3 @atom:c1 @atom:c3 @angle:c3-c1-cg @atom:c3 @atom:c1 @atom:cg @angle:c3-c1-n1 @atom:c3 @atom:c1 @atom:n1 @angle:ca-c1-ca @atom:ca @atom:c1 @atom:ca @angle:c-c1-c1 @atom:c @atom:c1 @atom:c1 @angle:cg-c1-ha @atom:cg @atom:c1 @atom:ha @angle:ch-c1-ha @atom:ch @atom:c1 @atom:ha @angle:cl-c1-cl @atom:cl @atom:c1 @atom:cl @angle:f-c1-f @atom:f @atom:c1 @atom:f @angle:i-c1-i @atom:i @atom:c1 @atom:i @angle:n1-c1-n1 @atom:n1 @atom:c1 @atom:n1 @angle:n1-c1-n3 @atom:n1 @atom:c1 @atom:n3 @angle:n1-c1-nh @atom:n1 @atom:c1 @atom:nh @angle:n1-c1-os @atom:n1 @atom:c1 @atom:os @angle:n1-c1-p3 @atom:n1 @atom:c1 @atom:p3 @angle:n1-c1-ss @atom:n1 @atom:c1 @atom:ss @angle:n2-c1-n2 @atom:n2 @atom:c1 @atom:n2 @angle:n2-c1-o @atom:n2 @atom:c1 @atom:o @angle:n2-c1-s @atom:n2 @atom:c1 @atom:s @angle:n3-c1-n3 @atom:n3 @atom:c1 @atom:n3 @angle:n4-c1-n4 @atom:n4 @atom:c1 @atom:n4 @angle:na-c1-na @atom:na @atom:c1 @atom:na @angle:ne-c1-o @atom:ne @atom:c1 @atom:o @angle:ne-c1-s @atom:ne @atom:c1 @atom:s @angle:nf-c1-o @atom:nf @atom:c1 @atom:o @angle:nh-c1-nh @atom:nh @atom:c1 @atom:nh @angle:n-c1-n @atom:n @atom:c1 @atom:n @angle:no-c1-no @atom:no @atom:c1 @atom:no @angle:oh-c1-oh @atom:oh @atom:c1 @atom:oh @angle:o-c1-o @atom:o @atom:c1 @atom:o @angle:os-c1-os @atom:os @atom:c1 @atom:os @angle:p2-c1-p2 @atom:p2 @atom:c1 @atom:p2 @angle:p3-c1-p3 @atom:p3 @atom:c1 @atom:p3 @angle:p4-c1-p4 @atom:p4 @atom:c1 @atom:p4 @angle:p5-c1-p5 @atom:p5 @atom:c1 @atom:p5 @angle:s2-c1-s2 @atom:s2 @atom:c1 @atom:s2 @angle:s4-c1-s4 @atom:s4 @atom:c1 @atom:s4 @angle:s6-c1-s6 @atom:s6 @atom:c1 @atom:s6 @angle:sh-c1-sh @atom:sh @atom:c1 @atom:sh @angle:s-c1-s @atom:s @atom:c1 @atom:s @angle:ss-c1-ss @atom:ss @atom:c1 @atom:ss @angle:br-c2-br @atom:br @atom:c2 @atom:br @angle:br-c2-c2 @atom:br @atom:c2 @atom:c2 @angle:br-c2-c3 @atom:br @atom:c2 @atom:c3 @angle:br-c2-ce @atom:br @atom:c2 @atom:ce @angle:br-c2-h4 @atom:br @atom:c2 @atom:h4 @angle:br-c2-ha @atom:br @atom:c2 @atom:ha @angle:c1-c2-c1 @atom:c1 @atom:c2 @atom:c1 @angle:c1-c2-c2 @atom:c1 @atom:c2 @atom:c2 @angle:c1-c2-c3 @atom:c1 @atom:c2 @atom:c3 @angle:c1-c2-f @atom:c1 @atom:c2 @atom:f @angle:c1-c2-ha @atom:c1 @atom:c2 @atom:ha @angle:c2-c2-c2 @atom:c2 @atom:c2 @atom:c2 @angle:c2-c2-c3 @atom:c2 @atom:c2 @atom:c3 @angle:c2-c2-ca @atom:c2 @atom:c2 @atom:ca @angle:c2-c2-cc @atom:c2 @atom:c2 @atom:cc @angle:c2-c2-cd @atom:c2 @atom:c2 @atom:cd @angle:c2-c2-cl @atom:c2 @atom:c2 @atom:cl @angle:c2-c2-cx @atom:c2 @atom:c2 @atom:cx @angle:c2-c2-cy @atom:c2 @atom:c2 @atom:cy @angle:c2-c2-f @atom:c2 @atom:c2 @atom:f @angle:c2-c2-h4 @atom:c2 @atom:c2 @atom:h4 @angle:c2-c2-ha @atom:c2 @atom:c2 @atom:ha @angle:c2-c2-hc @atom:c2 @atom:c2 @atom:hc @angle:c2-c2-hx 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@atom:cy @angle:ce-cx-n2 @atom:ce @atom:cx @atom:n2 @angle:c-cx-n2 @atom:c @atom:cx @atom:n2 @angle:nb-ca-nn @atom:nb @atom:ca @atom:nn @angle:cy-n3-s6 @atom:cy @atom:n3 @atom:s6 @angle:br-cy-h1 @atom:br @atom:cy @atom:h1 @angle:c3-cx-oh @atom:c3 @atom:cx @atom:oh @angle:c3-cx-cc @atom:c3 @atom:cx @atom:cc @angle:ca-c3-np @atom:ca @atom:c3 @atom:np @angle:cy-c3-na @atom:cy @atom:c3 @atom:na @angle:np-c3-np @atom:np @atom:c3 @atom:np @angle:cl-cv-cv @atom:cl @atom:cv @atom:cv @angle:cl-cv-cy @atom:cl @atom:cv @atom:cy @angle:cv-cv-os @atom:cv @atom:cv @atom:os @angle:cy-cv-os @atom:cy @atom:cv @atom:os @angle:c2-cy-cv @atom:c2 @atom:cy @atom:cv @angle:cv-os-p5 @atom:cv @atom:os @atom:p5 @angle:c3-nq-nq @atom:c3 @atom:nq @atom:nq @angle:c3-nh-cv @atom:c3 @atom:nh @atom:cv @angle:hn-nq-nq @atom:hn @atom:nq @atom:nq @angle:cx-c2-ne @atom:cx @atom:c2 @atom:ne @angle:cv-nh-hn @atom:cv @atom:nh @atom:hn @angle:cv-nh-n2 @atom:cv @atom:nh @atom:n2 @angle:cc-os-cy @atom:cc @atom:os @atom:cy @angle:cx-ce-n1 @atom:cx @atom:ce @atom:n1 @angle:cv-nh-o @atom:cv @atom:nh @atom:o @angle:cc-cx-h1 @atom:cc @atom:cx @atom:h1 @angle:cc-cc-cx @atom:cc @atom:cc @atom:cx @angle:c2-cy-ce @atom:c2 @atom:cy @atom:ce @angle:ce-cy-oh @atom:ce @atom:cy @atom:oh @angle:cx-p3-cx @atom:cx @atom:p3 @atom:cx @angle:cc-ce-nj @atom:cc @atom:ce @atom:nj @angle:cy-ce-n1 @atom:cy @atom:ce @atom:n1 @angle:ce-cy-n1 @atom:ce @atom:cy @atom:n1 @angle:c1-n1-cy @atom:c1 @atom:n1 @atom:cy @angle:c-op-cx @atom:c @atom:op @atom:cx @angle:cx-c-op @atom:cx @atom:c @atom:op @angle:o-c-op @atom:o @atom:c @atom:op @angle:c3-c-ni @atom:c3 @atom:c @atom:ni @angle:c-ne-cu @atom:c @atom:ne @atom:cu @angle:cu-cx-op @atom:cu @atom:cx @atom:op @angle:cx-cu-ne @atom:cx @atom:cu @atom:ne @angle:ne-cu-op @atom:ne @atom:cu @atom:op @angle:cx-cu-op @atom:cx @atom:cu @atom:op @angle:cy-c-s @atom:cy @atom:c @atom:s @angle:cu-op-cx @atom:cu @atom:op @atom:cx @angle:cd-cx-op @atom:cd @atom:cx @atom:op @angle:c-cx-cd @atom:c @atom:cx @atom:cd @angle:c3-cv-cy @atom:c3 @atom:cv @atom:cy @angle:c3-cv-ce @atom:c3 @atom:cv @atom:ce @angle:os-cy-os @atom:os @atom:cy @atom:os @angle:c3-os-nj @atom:c3 @atom:os @atom:nj @angle:cy-c3-ss @atom:cy @atom:c3 @atom:ss @angle:c-cx-oh @atom:c @atom:cx @atom:oh @angle:ce-cx-oh @atom:ce @atom:cx @atom:oh @angle:ca-c3-nk @atom:ca @atom:c3 @atom:nk @angle:cy-cx-op @atom:cy @atom:cx @atom:op @angle:ch-c-cx @atom:ch @atom:c @atom:cx @angle:cy-cx-h1 @atom:cy @atom:cx @atom:h1 @angle:cx-cy-nq @atom:cx @atom:cy @atom:nq @angle:cx-cy-h1 @atom:cx @atom:cy @atom:h1 @angle:np-p3-np @atom:np @atom:p3 @atom:np @angle:h2-cy-nq @atom:h2 @atom:cy @atom:nq @angle:nq-cy-os @atom:nq @atom:cy @atom:os @angle:cv-n2-os @atom:cv @atom:n2 @atom:os @angle:c3-s6-nj @atom:c3 @atom:s6 @atom:nj @angle:cy-c2-nh @atom:cy @atom:c2 @atom:nh @angle:cy-c2-n2 @atom:cy @atom:c2 @atom:n2 @angle:c2-cy-ca @atom:c2 @atom:cy @atom:ca @angle:c-sq-cy @atom:c @atom:sq @atom:cy @angle:cc-n-cx @atom:cc @atom:n @atom:cx @angle:c3-nj-cx @atom:c3 @atom:nj @atom:cx @angle:nj-c-oq @atom:nj @atom:c @atom:oq @angle:nj-cx-op @atom:nj @atom:cx @atom:op @angle:nj-cx-oq @atom:nj @atom:cx @atom:oq @angle:cx-cx-oq @atom:cx @atom:cx @atom:oq @angle:op-cx-oq @atom:op @atom:cx @atom:oq @angle:c-oq-cx @atom:c @atom:oq @atom:cx @angle:c3-os-np @atom:c3 @atom:os @atom:np @angle:n-cx-op @atom:n @atom:cx @atom:op @angle:c2-cx-ce @atom:c2 @atom:cx @atom:ce @angle:cu-c2-n @atom:cu @atom:c2 @atom:n @angle:c-cy-ss @atom:c @atom:cy @atom:ss @angle:c1-n1-cx @atom:c1 @atom:n1 @atom:cx @angle:n1-cx-op @atom:n1 @atom:cx @atom:op @angle:ca-cy-nh @atom:ca @atom:cy @atom:nh @angle:cy-n3-sy @atom:cy @atom:n3 @atom:sy @angle:op-cx-op @atom:op @atom:cx @atom:op @angle:ca-ce-cv @atom:ca @atom:ce @atom:cv @angle:c1-cx-ni @atom:c1 @atom:cx @atom:ni @angle:c2-cy-c2 @atom:c2 @atom:cy @atom:c2 @angle:c1-c3-nq @atom:c1 @atom:c3 @atom:nq @angle:c1-c3-nk @atom:c1 @atom:c3 @atom:nk @angle:cy-c-ss @atom:cy @atom:c @atom:ss @angle:nj-cy-sh @atom:nj @atom:cy @atom:sh @angle:h2-cy-sh @atom:h2 @atom:cy @atom:sh @angle:cy-cy-sh @atom:cy @atom:cy @atom:sh @angle:cy-sh-hs @atom:cy @atom:sh @atom:hs @angle:c1-cy-cl @atom:c1 @atom:cy @atom:cl @angle:c1-cy-cv @atom:c1 @atom:cy @atom:cv @angle:n3-cx-p5 @atom:n3 @atom:cx @atom:p5 @angle:o-c-sq @atom:o @atom:c @atom:sq @angle:c-cx-cu @atom:c @atom:cx @atom:cu @angle:ca-cx-f @atom:ca @atom:cx @atom:f @angle:c2-cy-f @atom:c2 @atom:cy @atom:f @angle:cy-c2-f @atom:cy @atom:c2 @atom:f @angle:c2-cx-nm @atom:c2 @atom:cx @atom:nm @angle:cy-c-sq @atom:cy @atom:c @atom:sq @angle:c1-cy-oq @atom:c1 @atom:cy @atom:oq @angle:c1-cy-c3 @atom:c1 @atom:cy @atom:c3 @angle:op-cx-s4 @atom:op @atom:cx @atom:s4 @angle:c3-cx-s4 @atom:c3 @atom:cx @atom:s4 @angle:ca-os-cx @atom:ca @atom:os @atom:cx } # (end of Angles By Type) write_once("In Settings") { dihedral_coeff @dihedral:X-c-c-X fourier 1 0.3 2 180.0 dihedral_coeff @dihedral:X-c-c1-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c-cg-X fourier 1 0.0 2 180.0 # same as X-c-c1-X dihedral_coeff @dihedral:X-c-ch-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c-c2-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-c-cu-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-c-cv-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-c-ce-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-c-cf-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-c-c3-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 dihedral_coeff @dihedral:X-c-cx-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 dihedral_coeff @dihedral:X-c-cy-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 dihedral_coeff @dihedral:X-c-ca-X fourier 1 1.0 2 180.0 # optimized by Junmei Wang, Jan-2013 dihedral_coeff @dihedral:X-c-cc-X fourier 1 2.875 2 180.0 # statistic value dihedral_coeff @dihedral:X-c-cd-X fourier 1 2.875 2 180.0 # statistic value dihedral_coeff @dihedral:X-c-n-X fourier 1 2.5 2 180.0 # AA,NMA (no c-n3, c-n4, c-nh) dihedral_coeff @dihedral:X-c-n2-X fourier 1 4.15 2 180.0 # double bond, same as X-c2-n2-X dihedral_coeff @dihedral:X-c-nc-X fourier 1 4.0 2 180.0 # same as X-C-NC-X dihedral_coeff @dihedral:X-c-nd-X fourier 1 4.0 2 180.0 # same as X-C-NC-X dihedral_coeff @dihedral:X-c-ne-X fourier 1 0.2 2 180.0 # single bond dihedral_coeff @dihedral:X-c-nf-X fourier 1 0.2 2 180.0 # single bond dihedral_coeff @dihedral:X-c-na-X fourier 2 1.45 2 180.0 0.35 4 180.0 dihedral_coeff @dihedral:X-c-no-X fourier 1 0.45 2 180.0 dihedral_coeff @dihedral:X-c-oh-X fourier 1 2.3 2 180.0 # Junmei et al, 1999 dihedral_coeff @dihedral:X-c-os-X fourier 1 2.7 2 180.0 # Junmei et al, 1999 dihedral_coeff @dihedral:X-c-p2-X fourier 1 6.65 2 180.0 # double bond, same as X-c2-p2-X dihedral_coeff @dihedral:X-c-pc-X fourier 1 2.0 2 180.0 # estimated dihedral_coeff @dihedral:X-c-pd-X fourier 1 2.0 2 180.0 # estimated dihedral_coeff @dihedral:X-c-pe-X fourier 1 0.0 2 180.0 # single bond dihedral_coeff @dihedral:X-c-pf-X fourier 1 0.0 2 180.0 # single bond dihedral_coeff @dihedral:X-c-p3-X fourier 1 1.55 2 180.0 dihedral_coeff @dihedral:X-c-p4-X fourier 1 1.35 2 180.0 dihedral_coeff @dihedral:X-c-px-X fourier 1 1.35 2 180.0 dihedral_coeff @dihedral:X-c-p5-X fourier 1 1.0 2 0.0 dihedral_coeff @dihedral:X-c-py-X fourier 1 1.0 2 0.0 dihedral_coeff @dihedral:X-c-sh-X fourier 1 2.25 2 180.0 dihedral_coeff @dihedral:X-c-ss-X fourier 1 3.1 2 180.0 dihedral_coeff @dihedral:X-c-s4-X fourier 1 0.2 2 180.0 dihedral_coeff @dihedral:X-c-sx-X fourier 1 0.2 2 180.0 dihedral_coeff @dihedral:X-c-s6-X fourier 1 0.5 2 0.0 dihedral_coeff @dihedral:X-c-sy-X fourier 1 0.5 2 0.0 dihedral_coeff @dihedral:X-c1-c1-X fourier 1 0.0 2 180.0 # for both triple and single bonds dihedral_coeff @dihedral:X-c1-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds dihedral_coeff @dihedral:X-c1-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds dihedral_coeff @dihedral:X-cg-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds dihedral_coeff @dihedral:X-ch-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds dihedral_coeff @dihedral:X-cg-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds dihedral_coeff @dihedral:X-c1-c2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-c3-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-ca-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-cc-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-cd-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-ce-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-cf-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-cu-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-cv-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-cx-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-cy-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-n-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-n2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-n3-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-n4-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-na-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-nb-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-nc-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-nd-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-ne-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-nf-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-nh-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-no-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-oh-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-os-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-p2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-pb-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-pc-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-pd-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-pe-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-pf-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-p3-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-p4-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-px-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-p5-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-py-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-s2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-sh-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-ss-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-s4-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-sx-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-s6-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c1-sy-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-c2-c2-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-c2-ce-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-c2-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-ce-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-ce-ce-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 dihedral_coeff @dihedral:X-cf-cf-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 dihedral_coeff @dihedral:X-cc-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 dihedral_coeff @dihedral:X-cc-cc-X fourier 1 4.0 2 180.0 # statistic value of parm94 dihedral_coeff @dihedral:X-cd-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 dihedral_coeff @dihedral:X-c2-c3-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c2-ca-X fourier 1 0.7 2 180.0 # optimized by Junmei Wang, March 2013 dihedral_coeff @dihedral:X-c2-n-X fourier 1 0.65 2 180.0 dihedral_coeff @dihedral:X-c2-n2-X fourier 1 4.15 2 180.0 # double bond, parm99 dihedral_coeff @dihedral:X-c2-ne-X fourier 1 4.15 2 180.0 # double bond, parm99 dihedral_coeff @dihedral:X-c2-nf-X fourier 1 4.15 2 180.0 # double bond, parm99 dihedral_coeff @dihedral:X-ce-ne-X fourier 1 0.8 2 180.0 # single bond dihedral_coeff @dihedral:X-cf-nf-X fourier 1 0.8 2 180.0 # single bond dihedral_coeff @dihedral:X-c2-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-c2-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-cc-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-cd-nc-X fourier 1 4.75 2 180.0 # statistiv value from parm94 dihedral_coeff @dihedral:X-cc-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-cd-nd-X fourier 1 4.75 2 180.0 # statistiv value from parm94 dihedral_coeff @dihedral:X-c2-n3-X fourier 1 0.3 2 180.0 # intrpol. dihedral_coeff @dihedral:X-c2-n4-X fourier 1 0.0 3 180.0 # intrpol. dihedral_coeff @dihedral:X-c2-na-X fourier 1 0.625 2 180.0 dihedral_coeff @dihedral:X-cc-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-cd-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-c2-nh-X fourier 1 0.675 2 180.0 dihedral_coeff @dihedral:X-c2-no-X fourier 1 0.75 2 180.0 dihedral_coeff @dihedral:X-c2-oh-X fourier 1 1.05 2 180.0 # parm99 dihedral_coeff @dihedral:X-c2-os-X fourier 1 1.05 2 180.0 # parm99 dihedral_coeff @dihedral:X-c2-p2-X fourier 1 6.65 2 180.0 # double bond dihedral_coeff @dihedral:X-c2-pe-X fourier 1 6.65 2 180.0 # double bond dihedral_coeff @dihedral:X-c2-pf-X fourier 1 6.65 2 180.0 # double bond dihedral_coeff @dihedral:X-ce-pf-X fourier 1 6.65 2 180.0 # double bond dihedral_coeff @dihedral:X-ce-pe-X fourier 1 0.95 2 180.0 # single bond dihedral_coeff @dihedral:X-cf-pf-X fourier 1 0.95 2 180.0 # single bond dihedral_coeff @dihedral:X-c2-pc-X fourier 1 4.75 2 180.0 # estimated dihedral_coeff @dihedral:X-c2-pd-X fourier 1 4.75 2 180.0 # estimated dihedral_coeff @dihedral:X-cc-pc-X fourier 1 4.75 2 180.0 # estimated dihedral_coeff @dihedral:X-cc-pd-X fourier 1 4.75 2 180.0 # estimated dihedral_coeff @dihedral:X-cd-pc-X fourier 1 4.75 2 180.0 # estimated dihedral_coeff @dihedral:X-cd-pd-X fourier 1 4.75 2 180.0 # estimated dihedral_coeff @dihedral:X-c2-p3-X fourier 1 0.45 2 180.0 dihedral_coeff @dihedral:X-c2-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! dihedral_coeff @dihedral:X-ce-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! dihedral_coeff @dihedral:X-cf-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! dihedral_coeff @dihedral:X-c2-px-X fourier 1 0.325 2 0.0 dihedral_coeff @dihedral:X-ce-px-X fourier 1 0.325 2 0.0 dihedral_coeff @dihedral:X-cf-px-X fourier 1 0.325 2 0.0 dihedral_coeff @dihedral:X-c2-p5-X fourier 1 6.6499999999999995 2 180.0 # c2=p5 double bond !!! dihedral_coeff @dihedral:X-ce-p5-X fourier 1 6.6499999999999995 2 180.0 # c2=p5 double bond !!! dihedral_coeff @dihedral:X-cf-p5-X fourier 1 6.6499999999999995 2 180.0 # c2=p5 double bond !!! dihedral_coeff @dihedral:X-c2-py-X fourier 1 1.4333333333333333 2 180.0 dihedral_coeff @dihedral:X-ce-py-X fourier 1 1.4333333333333333 2 180.0 dihedral_coeff @dihedral:X-cf-py-X fourier 1 1.4333333333333333 2 180.0 dihedral_coeff @dihedral:X-c2-sh-X fourier 1 0.5 2 180.0 dihedral_coeff @dihedral:X-c2-ss-X fourier 1 1.1 2 180.0 dihedral_coeff @dihedral:X-c2-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! dihedral_coeff @dihedral:X-ce-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! dihedral_coeff @dihedral:X-cf-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! dihedral_coeff @dihedral:X-c2-sx-X fourier 1 0.6 2 0.0 dihedral_coeff @dihedral:X-ce-sx-X fourier 1 0.6 2 0.0 dihedral_coeff @dihedral:X-cf-sx-X fourier 1 0.6 2 0.0 dihedral_coeff @dihedral:X-c2-s6-X fourier 1 6.6499999999999995 2 180.0 # c2=s6 double bond !!! dihedral_coeff @dihedral:X-ce-s6-X fourier 1 6.6499999999999995 2 180.0 # c2=s6 double bond !!! dihedral_coeff @dihedral:X-cf-s6-X fourier 1 6.6499999999999995 2 180.0 # c2=s6 double bond !!! dihedral_coeff @dihedral:X-c2-sy-X fourier 1 1.2666666666666666 2 180.0 dihedral_coeff @dihedral:X-ce-sy-X fourier 1 1.2666666666666666 2 180.0 dihedral_coeff @dihedral:X-cf-sy-X fourier 1 1.2666666666666666 2 180.0 dihedral_coeff @dihedral:X-c3-c3-X fourier 1 0.15555555555555556 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-cx-cx-X fourier 1 0.15555555555555556 3 0.0 # same as X-c3-c3-X dihedral_coeff @dihedral:X-cy-cy-X fourier 1 0.15555555555555556 3 0.0 # same as X-c3-c3-X dihedral_coeff @dihedral:X-c3-ca-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-n-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-cx-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X dihedral_coeff @dihedral:X-cy-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X dihedral_coeff @dihedral:X-c3-n2-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-ne-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-nf-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-n3-X fourier 1 0.3 3 0.0 # Junmei et al, 1999 dihedral_coeff @dihedral:X-c3-n4-X fourier 1 0.15555555555555556 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-na-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-nh-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-no-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-oh-X fourier 1 0.16666666666666666 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-os-X fourier 1 0.3833333333333333 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-p2-X fourier 1 0.26666666666666666 2 180.0 dihedral_coeff @dihedral:X-c3-pe-X fourier 1 0.26666666666666666 2 180.0 dihedral_coeff @dihedral:X-c3-pf-X fourier 1 0.26666666666666666 2 180.0 dihedral_coeff @dihedral:X-c3-p3-X fourier 1 0.13333333333333333 3 0.0 dihedral_coeff @dihedral:X-c3-p4-X fourier 1 0.13333333333333333 3 0.0 dihedral_coeff @dihedral:X-c3-px-X fourier 1 0.13333333333333333 3 0.0 dihedral_coeff @dihedral:X-c3-p5-X fourier 1 0.022222222222222223 3 0.0 dihedral_coeff @dihedral:X-c3-py-X fourier 1 0.022222222222222223 3 0.0 dihedral_coeff @dihedral:X-c3-sh-X fourier 1 0.25 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-ss-X fourier 1 0.3333333333333333 3 0.0 # JCC,7,(1986),230 dihedral_coeff @dihedral:X-c3-s4-X fourier 1 0.19999999999999998 3 0.0 dihedral_coeff @dihedral:X-c3-sx-X fourier 1 0.19999999999999998 3 0.0 dihedral_coeff @dihedral:X-c3-s6-X fourier 1 0.14444444444444446 3 0.0 dihedral_coeff @dihedral:X-c3-sy-X fourier 1 0.14444444444444446 3 0.0 dihedral_coeff @dihedral:X-c3-cc-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X dihedral_coeff @dihedral:X-c3-cd-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X dihedral_coeff @dihedral:X-ca-ca-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-ca-cp-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-ca-cq-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 dihedral_coeff @dihedral:X-cp-cp-X fourier 1 1.0 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-cq-cq-X fourier 1 1.0 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-ca-n-X fourier 1 0.45 2 180.0 dihedral_coeff @dihedral:X-ca-n2-X fourier 1 0.0 3 180.0 dihedral_coeff @dihedral:X-ca-ne-X fourier 1 0.0 3 180.0 dihedral_coeff @dihedral:X-ca-nf-X fourier 1 0.0 3 180.0 dihedral_coeff @dihedral:X-ca-n4-X fourier 1 1.75 2 0.0 dihedral_coeff @dihedral:X-ca-na-X fourier 1 0.3 2 180.0 dihedral_coeff @dihedral:X-ca-nb-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X dihedral_coeff @dihedral:X-ca-nc-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X dihedral_coeff @dihedral:X-ca-nd-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X dihedral_coeff @dihedral:X-ca-nh-X fourier 1 1.05 2 180.0 dihedral_coeff @dihedral:X-cc-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X dihedral_coeff @dihedral:X-cd-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X dihedral_coeff @dihedral:X-ca-no-X fourier 1 0.6 2 180.0 dihedral_coeff @dihedral:X-ca-oh-X fourier 1 0.9 2 180.0 # Junmei et al, 99 dihedral_coeff @dihedral:X-ca-os-X fourier 1 0.9 2 180.0 # same as X-ca-oh-X dihedral_coeff @dihedral:X-ca-p2-X fourier 1 0.6 2 180.0 dihedral_coeff @dihedral:X-ca-pe-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X dihedral_coeff @dihedral:X-ca-pf-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X dihedral_coeff @dihedral:X-ca-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol dihedral_coeff @dihedral:X-ca-pd-X fourier 1 4.8 2 180.0 # estimated, intrpol dihedral_coeff @dihedral:X-ca-p3-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-ca-p4-X fourier 1 0.525 2 180.0 dihedral_coeff @dihedral:X-ca-px-X fourier 1 0.525 2 180.0 # estimated, same as X-ca-p4-X dihedral_coeff @dihedral:X-ca-p5-X fourier 1 1.4666666666666668 2 180.0 dihedral_coeff @dihedral:X-ca-py-X fourier 1 1.4666666666666668 2 180.0 # estimated, same as X-ca-p5-X dihedral_coeff @dihedral:X-ca-sh-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-ca-ss-X fourier 1 0.4 2 180.0 dihedral_coeff @dihedral:X-ca-s4-X fourier 1 0.3 2 0.0 dihedral_coeff @dihedral:X-ca-sx-X fourier 1 0.3 2 0.0 # estimated, same as X-ca-s4-X dihedral_coeff @dihedral:X-ca-s6-X fourier 1 1.3 2 180.0 dihedral_coeff @dihedral:X-ca-sy-X fourier 1 1.3 2 180.0 # estimated, same as X-ca-s6-X dihedral_coeff @dihedral:X-n-cc-X fourier 1 1.65 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-n-cd-X fourier 1 1.65 2 180.0 # statistic value from parm94 dihedral_coeff @dihedral:X-n-n-X fourier 1 1.15 2 0.0 dihedral_coeff @dihedral:X-n-n2-X fourier 1 0.4 2 0.0 dihedral_coeff @dihedral:X-n-ne-X fourier 1 0.4 2 0.0 dihedral_coeff @dihedral:X-n-nf-X fourier 1 0.4 2 0.0 dihedral_coeff @dihedral:X-n-n3-X fourier 1 1.075 2 0.0 dihedral_coeff @dihedral:X-n-n4-X fourier 1 0.95 2 0.0 dihedral_coeff @dihedral:X-n-na-X fourier 1 0.7 2 0.0 dihedral_coeff @dihedral:X-n-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n-nh-X fourier 1 1.1 2 0.0 dihedral_coeff @dihedral:X-n-no-X fourier 1 1.375 2 180.0 dihedral_coeff @dihedral:X-n-oh-X fourier 1 1.5 2 0.0 dihedral_coeff @dihedral:X-n-os-X fourier 1 1.1 2 0.0 dihedral_coeff @dihedral:X-n-p2-X fourier 1 1.0 2 180.0 dihedral_coeff @dihedral:X-n-pe-X fourier 1 1.0 2 180.0 dihedral_coeff @dihedral:X-n-pf-X fourier 1 1.0 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n-pd-X fourier 1 4.8 2 180.0 dihedral_coeff @dihedral:X-n-p3-X fourier 1 2.25 2 0.0 dihedral_coeff @dihedral:X-n-p4-X fourier 1 0.325 2 0.0 dihedral_coeff @dihedral:X-n-px-X fourier 1 0.325 2 0.0 dihedral_coeff @dihedral:X-n-p5-X fourier 1 2.1999999999999997 2 180.0 dihedral_coeff @dihedral:X-n-py-X fourier 1 2.1999999999999997 2 180.0 dihedral_coeff @dihedral:X-n-sh-X fourier 1 1.1 2 0.0 dihedral_coeff @dihedral:X-n-ss-X fourier 1 1.5 2 0.0 dihedral_coeff @dihedral:X-n-s4-X fourier 1 1.5 3 0.0 dihedral_coeff @dihedral:X-n-sx-X fourier 1 1.5 3 0.0 dihedral_coeff @dihedral:X-n-s6-X fourier 1 1.0999999999999999 2 180.0 dihedral_coeff @dihedral:X-n-sy-X fourier 1 1.0999999999999999 2 180.0 dihedral_coeff @dihedral:X-n1-c2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-c3-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-ca-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-cc-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-cd-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-ce-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-cf-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-cu-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-cv-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-cx-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-cy-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-n-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-n1-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-n2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-n3-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-n4-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-na-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-nb-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-nc-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-nd-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-ne-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-nf-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-nh-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-no-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-oh-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-os-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-p2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-pb-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-pc-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-pd-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-pe-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-pf-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-p3-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-p4-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-px-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-p5-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-py-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-s2-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-sh-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-ss-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-s4-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-sx-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-s6-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n1-sy-X fourier 1 0.0 2 180.0 dihedral_coeff @dihedral:X-n2-n2-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond dihedral_coeff @dihedral:X-n2-ne-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond dihedral_coeff @dihedral:X-n2-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond dihedral_coeff @dihedral:X-ne-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond dihedral_coeff @dihedral:X-ne-ne-X fourier 1 1.2 2 180.0 # single bond, intrpol dihedral_coeff @dihedral:X-nf-nf-X fourier 1 1.2 2 180.0 # single bond, intrpol dihedral_coeff @dihedral:X-nc-nc-X fourier 1 4.0 2 180.0 # estimated, intrpol dihedral_coeff @dihedral:X-nd-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol dihedral_coeff @dihedral:X-nc-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol dihedral_coeff @dihedral:X-n2-nc-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X dihedral_coeff @dihedral:X-n2-nd-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X dihedral_coeff @dihedral:X-n2-n3-X fourier 1 6.1 2 180.0 dihedral_coeff @dihedral:X-ne-n3-X fourier 1 6.1 2 180.0 dihedral_coeff @dihedral:X-nf-n3-X fourier 1 6.1 2 180.0 dihedral_coeff @dihedral:X-n2-n4-X fourier 1 8.0 2 180.0 dihedral_coeff @dihedral:X-ne-n4-X fourier 1 8.0 2 180.0 dihedral_coeff @dihedral:X-nf-n4-X fourier 1 8.0 2 180.0 dihedral_coeff @dihedral:X-n2-na-X fourier 1 1.7 2 180.0 dihedral_coeff @dihedral:X-ne-na-X fourier 1 1.7 2 180.0 dihedral_coeff @dihedral:X-nf-na-X fourier 1 1.7 2 180.0 dihedral_coeff @dihedral:X-na-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-na-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n2-nh-X fourier 1 2.8 2 180.0 dihedral_coeff @dihedral:X-ne-nh-X fourier 1 2.8 2 180.0 dihedral_coeff @dihedral:X-nf-nh-X fourier 1 2.8 2 180.0 dihedral_coeff @dihedral:X-n2-no-X fourier 1 0.75 2 180.0 dihedral_coeff @dihedral:X-ne-no-X fourier 1 0.75 2 180.0 dihedral_coeff @dihedral:X-nf-no-X fourier 1 0.75 2 180.0 dihedral_coeff @dihedral:X-n2-oh-X fourier 1 3.2 2 180.0 dihedral_coeff @dihedral:X-ne-oh-X fourier 1 3.2 2 180.0 dihedral_coeff @dihedral:X-nf-oh-X fourier 1 3.2 2 180.0 dihedral_coeff @dihedral:X-n2-os-X fourier 1 3.0 2 180.0 dihedral_coeff @dihedral:X-ne-os-X fourier 1 3.0 2 180.0 dihedral_coeff @dihedral:X-nf-os-X fourier 1 3.0 2 180.0 dihedral_coeff @dihedral:X-nc-os-X fourier 1 4.8 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-nc-ss-X fourier 1 4.8 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n2-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n2-pe-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n2-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-ne-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n2-pc-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-n2-pd-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-nc-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-nd-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-nc-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-nd-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-nd-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-nc-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-ne-pe-X fourier 1 0.6 1 0.0 # single bond dihedral_coeff @dihedral:X-nf-pf-X fourier 1 0.6 1 0.0 # single bond dihedral_coeff @dihedral:X-n2-p3-X fourier 1 2.1 2 180.0 dihedral_coeff @dihedral:X-n2-p4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-ne-p4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-nf-p4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-n2-p5-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-ne-p5-X fourier 1 1.0 3 180.0 dihedral_coeff @dihedral:X-nf-p5-X fourier 1 1.0 3 180.0 dihedral_coeff @dihedral:X-ne-px-X fourier 1 1.0 3 180.0 dihedral_coeff @dihedral:X-nf-px-X fourier 1 1.0 3 180.0 dihedral_coeff @dihedral:X-n2-sh-X fourier 1 2.1 2 180.0 dihedral_coeff @dihedral:X-ne-sh-X fourier 1 2.1 2 180.0 dihedral_coeff @dihedral:X-nf-sh-X fourier 1 2.1 2 180.0 dihedral_coeff @dihedral:X-n2-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 dihedral_coeff @dihedral:X-ne-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 dihedral_coeff @dihedral:X-nf-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 dihedral_coeff @dihedral:X-n2-s4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-ne-sx-X fourier 1 1.5 3 180.0 dihedral_coeff @dihedral:X-nf-sx-X fourier 1 1.5 3 180.0 dihedral_coeff @dihedral:X-n2-s6-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-ne-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 dihedral_coeff @dihedral:X-nf-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 dihedral_coeff @dihedral:X-n3-n3-X fourier 1 2.25 2 0.0 dihedral_coeff @dihedral:X-n3-n4-X fourier 1 0.25 3 0.0 dihedral_coeff @dihedral:X-n3-na-X fourier 1 1.6 2 0.0 dihedral_coeff @dihedral:X-n3-nh-X fourier 1 1.9 2 0.0 dihedral_coeff @dihedral:X-n3-no-X fourier 1 4.0 2 180.0 dihedral_coeff @dihedral:X-n3-oh-X fourier 1 2.2 2 0.0 dihedral_coeff @dihedral:X-n3-os-X fourier 1 1.8 2 0.0 dihedral_coeff @dihedral:X-n3-p2-X fourier 1 3.2 2 180.0 dihedral_coeff @dihedral:X-n3-pe-X fourier 1 3.2 2 180.0 dihedral_coeff @dihedral:X-n3-pf-X fourier 1 3.2 2 180.0 dihedral_coeff @dihedral:X-n3-p3-X fourier 1 2.35 2 0.0 dihedral_coeff @dihedral:X-n3-p4-X fourier 1 2.1 2 180.0 dihedral_coeff @dihedral:X-n3-px-X fourier 1 2.1 2 180.0 dihedral_coeff @dihedral:X-n3-p5-X fourier 1 3.0 2 180.0 dihedral_coeff @dihedral:X-n3-py-X fourier 1 3.0 2 180.0 dihedral_coeff @dihedral:X-n3-sh-X fourier 1 3.1 2 0.0 dihedral_coeff @dihedral:X-n3-ss-X fourier 1 2.6 2 0.0 dihedral_coeff @dihedral:X-n3-s4-X fourier 1 3.75 2 0.0 dihedral_coeff @dihedral:X-n3-sx-X fourier 1 3.75 2 0.0 dihedral_coeff @dihedral:X-n3-s6-X fourier 1 3.1333333333333333 2 0.0 dihedral_coeff @dihedral:X-n3-sy-X fourier 1 3.1333333333333333 2 0.0 dihedral_coeff @dihedral:X-n4-n4-X fourier 1 0.18888888888888888 3 0.0 dihedral_coeff @dihedral:X-n4-na-X fourier 1 0.2333333333333333 3 0.0 dihedral_coeff @dihedral:X-n4-nh-X fourier 1 0.18333333333333335 3 0.0 dihedral_coeff @dihedral:X-n4-no-X fourier 1 0.08333333333333333 3 180.0 dihedral_coeff @dihedral:X-n4-oh-X fourier 1 0.3333333333333333 3 0.0 dihedral_coeff @dihedral:X-n4-os-X fourier 1 0.5666666666666667 3 0.0 dihedral_coeff @dihedral:X-n4-p2-X fourier 1 0.16666666666666666 3 180.0 dihedral_coeff @dihedral:X-n4-pe-X fourier 1 0.16666666666666666 3 180.0 dihedral_coeff @dihedral:X-n4-pf-X fourier 1 0.16666666666666666 3 180.0 dihedral_coeff @dihedral:X-n4-p3-X fourier 1 0.15 3 0.0 dihedral_coeff @dihedral:X-n4-p4-X fourier 1 0.05 3 0.0 dihedral_coeff @dihedral:X-n4-px-X fourier 1 0.05 3 0.0 dihedral_coeff @dihedral:X-n4-p5-X fourier 1 0.08888888888888889 3 0.0 dihedral_coeff @dihedral:X-n4-py-X fourier 1 0.08888888888888889 3 0.0 dihedral_coeff @dihedral:X-n4-sh-X fourier 1 0.6666666666666666 3 0.0 dihedral_coeff @dihedral:X-n4-ss-X fourier 1 0.3333333333333333 3 0.0 dihedral_coeff @dihedral:X-n4-s4-X fourier 1 0.2833333333333333 3 0.0 dihedral_coeff @dihedral:X-n4-sx-X fourier 1 0.2833333333333333 3 0.0 dihedral_coeff @dihedral:X-n4-s6-X fourier 1 0.13333333333333333 3 0.0 dihedral_coeff @dihedral:X-n4-sy-X fourier 1 0.13333333333333333 3 0.0 dihedral_coeff @dihedral:X-na-na-X fourier 1 0.9 2 0.0 dihedral_coeff @dihedral:X-na-nh-X fourier 1 1.2 2 0.0 dihedral_coeff @dihedral:X-na-no-X fourier 1 6.0 2 180.0 dihedral_coeff @dihedral:X-na-oh-X fourier 1 1.0 2 0.0 dihedral_coeff @dihedral:X-na-os-X fourier 1 0.65 2 0.0 dihedral_coeff @dihedral:X-na-p2-X fourier 1 1.0 2 180.0 dihedral_coeff @dihedral:X-na-pe-X fourier 1 1.0 2 180.0 dihedral_coeff @dihedral:X-na-pf-X fourier 1 1.0 2 180.0 dihedral_coeff @dihedral:X-na-p3-X fourier 1 1.45 2 0.0 dihedral_coeff @dihedral:X-na-p4-X fourier 1 1.1 3 0.0 dihedral_coeff @dihedral:X-na-px-X fourier 1 1.1 3 0.0 dihedral_coeff @dihedral:X-na-p5-X fourier 1 0.8333333333333334 2 180.0 dihedral_coeff @dihedral:X-na-py-X fourier 1 0.8333333333333334 2 180.0 dihedral_coeff @dihedral:X-na-sh-X fourier 1 1.8 2 0.0 dihedral_coeff @dihedral:X-na-ss-X fourier 1 7.8 2 0.0 dihedral_coeff @dihedral:X-na-s4-X fourier 1 1.05 2 0.0 dihedral_coeff @dihedral:X-na-sx-X fourier 1 1.05 2 0.0 dihedral_coeff @dihedral:X-na-s6-X fourier 1 3.6666666666666665 2 180.0 dihedral_coeff @dihedral:X-na-sy-X fourier 1 3.6666666666666665 2 180.0 dihedral_coeff @dihedral:X-nh-nh-X fourier 1 1.8 3 180.0 dihedral_coeff @dihedral:X-nh-no-X fourier 1 2.55 2 180.0 dihedral_coeff @dihedral:X-nh-oh-X fourier 1 1.5 2 0.0 dihedral_coeff @dihedral:X-nh-os-X fourier 1 1.5 1 0.0 dihedral_coeff @dihedral:X-nh-p2-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-nh-pe-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-nh-pf-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-nh-p3-X fourier 1 2.35 2 0.0 dihedral_coeff @dihedral:X-nh-p4-X fourier 1 1.175 3 0.0 dihedral_coeff @dihedral:X-nh-px-X fourier 1 1.175 3 0.0 dihedral_coeff @dihedral:X-nh-p5-X fourier 1 0.7999999999999999 2 0.0 dihedral_coeff @dihedral:X-nh-py-X fourier 1 0.7999999999999999 2 0.0 dihedral_coeff @dihedral:X-nh-sh-X fourier 1 1.6 2 0.0 dihedral_coeff @dihedral:X-nh-ss-X fourier 1 2.1 2 0.0 dihedral_coeff @dihedral:X-nh-s4-X fourier 2 0.75 2 0.0 0.1 3 180.0 dihedral_coeff @dihedral:X-nh-sx-X fourier 2 0.75 2 0.0 0.1 3 180.0 dihedral_coeff @dihedral:X-nh-s6-X fourier 1 0.09999999999999999 2 180.0 dihedral_coeff @dihedral:X-nh-sy-X fourier 1 0.09999999999999999 2 180.0 dihedral_coeff @dihedral:X-no-no-X fourier 2 0.4 4 180.0 1.8 2 180.0 dihedral_coeff @dihedral:X-no-oh-X fourier 1 3.9 2 180.0 dihedral_coeff @dihedral:X-no-os-X fourier 1 3.0 2 180.0 dihedral_coeff @dihedral:X-no-p2-X fourier 1 0.3 2 180.0 dihedral_coeff @dihedral:X-no-pe-X fourier 1 0.3 2 180.0 dihedral_coeff @dihedral:X-no-pf-X fourier 1 0.3 2 180.0 dihedral_coeff @dihedral:X-no-p3-X fourier 1 1.9 2 180.0 dihedral_coeff @dihedral:X-no-p4-X fourier 1 0.575 2 180.0 dihedral_coeff @dihedral:X-no-px-X fourier 1 0.575 2 180.0 dihedral_coeff @dihedral:X-no-p5-X fourier 2 2.4 2 0.0 0.39999999999999997 3 0.0 dihedral_coeff @dihedral:X-no-py-X fourier 2 2.4 2 0.0 0.39999999999999997 3 0.0 dihedral_coeff @dihedral:X-no-sh-X fourier 1 2.3 2 180.0 dihedral_coeff @dihedral:X-no-ss-X fourier 1 2.7 2 180.0 dihedral_coeff @dihedral:X-no-s4-X fourier 1 2.6 2 180.0 dihedral_coeff @dihedral:X-no-sx-X fourier 1 2.6 2 180.0 dihedral_coeff @dihedral:X-no-s6-X fourier 1 0.3333333333333333 2 0.0 dihedral_coeff @dihedral:X-no-sy-X fourier 1 0.3333333333333333 2 0.0 dihedral_coeff @dihedral:X-oh-oh-X fourier 1 1.6 2 0.0 dihedral_coeff @dihedral:X-oh-os-X fourier 1 1.6 2 0.0 dihedral_coeff @dihedral:X-oh-p2-X fourier 1 1.5 2 180.0 dihedral_coeff @dihedral:X-oh-pe-X fourier 1 1.5 2 180.0 dihedral_coeff @dihedral:X-oh-pf-X fourier 1 1.5 2 180.0 dihedral_coeff @dihedral:X-oh-p3-X fourier 1 0.4 3 180.0 dihedral_coeff @dihedral:X-oh-p4-X fourier 1 0.7 1 0.0 dihedral_coeff @dihedral:X-oh-px-X fourier 1 0.7 1 0.0 dihedral_coeff @dihedral:X-oh-p5-X fourier 1 0.5333333333333333 3 0.0 dihedral_coeff @dihedral:X-oh-py-X fourier 1 0.5333333333333333 3 0.0 dihedral_coeff @dihedral:X-oh-sh-X fourier 1 2.4 2 0.0 dihedral_coeff @dihedral:X-oh-ss-X fourier 1 2.4 2 0.0 dihedral_coeff @dihedral:X-oh-s4-X fourier 1 5.0 1 0.0 dihedral_coeff @dihedral:X-oh-sx-X fourier 1 5.0 1 0.0 dihedral_coeff @dihedral:X-oh-s6-X fourier 1 9.5 1 180.0 dihedral_coeff @dihedral:X-oh-sy-X fourier 1 9.5 1 180.0 dihedral_coeff @dihedral:X-os-os-X fourier 1 1.0 1 0.0 dihedral_coeff @dihedral:X-os-ss-X fourier 1 2.2 2 0.0 dihedral_coeff @dihedral:X-os-sh-X fourier 1 1.8 2 0.0 dihedral_coeff @dihedral:X-os-s4-X fourier 1 1.65 3 0.0 dihedral_coeff @dihedral:X-os-sx-X fourier 1 1.65 3 0.0 dihedral_coeff @dihedral:X-os-s6-X fourier 1 1.2 2 180.0 dihedral_coeff @dihedral:X-os-sy-X fourier 1 1.2 2 180.0 dihedral_coeff @dihedral:X-os-p2-X fourier 2 3.0 2 180.0 2.0 1 180.0 dihedral_coeff @dihedral:X-os-pe-X fourier 2 3.0 2 180.0 2.0 1 180.0 dihedral_coeff @dihedral:X-os-pf-X fourier 2 3.0 2 180.0 2.0 1 180.0 dihedral_coeff @dihedral:X-os-p3-X fourier 1 2.2 2 0.0 dihedral_coeff @dihedral:X-os-p4-X fourier 1 1.05 2 180.0 dihedral_coeff @dihedral:X-os-px-X fourier 1 1.05 2 180.0 dihedral_coeff @dihedral:X-os-p5-X fourier 1 0.7999999999999999 2 0.0 dihedral_coeff @dihedral:X-os-py-X fourier 1 0.7999999999999999 2 0.0 dihedral_coeff @dihedral:X-p2-p2-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-p2-pe-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-p2-pf-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-p2-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-p2-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-pe-pe-X fourier 1 1.2 2 180.0 # single bond dihedral_coeff @dihedral:X-pf-pf-X fourier 1 1.2 2 180.0 # single bond dihedral_coeff @dihedral:X-pc-pc-X fourier 1 7.2 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-pd-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-pc-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. dihedral_coeff @dihedral:X-p2-p3-X fourier 1 1.2 1 0.0 dihedral_coeff @dihedral:X-pe-p3-X fourier 1 1.2 1 0.0 dihedral_coeff @dihedral:X-pf-p3-X fourier 1 1.2 1 0.0 dihedral_coeff @dihedral:X-p2-p4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-pe-px-X fourier 1 2.45 2 0.0 dihedral_coeff @dihedral:X-pf-px-X fourier 1 2.45 2 0.0 dihedral_coeff @dihedral:X-p2-p5-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-pe-py-X fourier 1 1.9000000000000001 1 0.0 dihedral_coeff @dihedral:X-pf-py-X fourier 1 1.9000000000000001 1 0.0 dihedral_coeff @dihedral:X-p2-sh-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-pe-sh-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-pf-sh-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-p2-ss-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-pe-ss-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-pf-ss-X fourier 1 1.4 2 180.0 dihedral_coeff @dihedral:X-p2-s4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-pe-sx-X fourier 1 1.5 2 0.0 dihedral_coeff @dihedral:X-pf-sx-X fourier 1 1.5 2 0.0 dihedral_coeff @dihedral:X-p2-s6-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-pe-sy-X fourier 1 0.39999999999999997 3 180.0 dihedral_coeff @dihedral:X-pf-sy-X fourier 1 0.39999999999999997 3 180.0 dihedral_coeff @dihedral:X-p3-p3-X fourier 1 0.5 3 0.0 dihedral_coeff @dihedral:X-p3-p4-X fourier 1 0.9 1 0.0 dihedral_coeff @dihedral:X-p3-px-X fourier 1 0.9 1 0.0 dihedral_coeff @dihedral:X-p3-p5-X fourier 1 1.8333333333333333 2 180.0 dihedral_coeff @dihedral:X-p3-py-X fourier 1 1.8333333333333333 2 180.0 dihedral_coeff @dihedral:X-p3-sh-X fourier 1 4.6 2 0.0 dihedral_coeff @dihedral:X-p3-ss-X fourier 1 1.15 3 0.0 dihedral_coeff @dihedral:X-p3-s4-X fourier 1 3.85 2 0.0 dihedral_coeff @dihedral:X-p3-sx-X fourier 1 3.85 2 0.0 dihedral_coeff @dihedral:X-p3-s6-X fourier 1 0.26666666666666666 3 0.0 dihedral_coeff @dihedral:X-p3-sy-X fourier 1 0.26666666666666666 3 0.0 dihedral_coeff @dihedral:X-p4-p4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-px-px-X fourier 1 1.45 2 180.0 dihedral_coeff @dihedral:X-p4-p5-X fourier 1 6.6499999999999995 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-px-py-X fourier 1 0.31666666666666665 2 180.0 dihedral_coeff @dihedral:X-p4-s4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-px-sx-X fourier 1 0.85 1 0.0 dihedral_coeff @dihedral:X-p4-s6-X fourier 1 6.6499999999999995 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-px-sy-X fourier 1 0.11666666666666665 3 0.0 dihedral_coeff @dihedral:X-p4-sh-X fourier 1 0.25 1 180.0 dihedral_coeff @dihedral:X-px-sh-X fourier 1 0.25 1 180.0 dihedral_coeff @dihedral:X-p4-ss-X fourier 1 0.6 2 180.0 dihedral_coeff @dihedral:X-px-ss-X fourier 1 0.6 2 180.0 dihedral_coeff @dihedral:X-p5-p5-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-py-py-X fourier 1 0.6000000000000001 2 0.0 dihedral_coeff @dihedral:X-p5-sh-X fourier 1 0.3 3 0.0 dihedral_coeff @dihedral:X-py-sh-X fourier 1 0.3 3 0.0 dihedral_coeff @dihedral:X-p5-ss-X fourier 1 3.8000000000000003 2 180.0 dihedral_coeff @dihedral:X-py-ss-X fourier 1 3.8000000000000003 2 180.0 dihedral_coeff @dihedral:X-p5-s4-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-py-sx-X fourier 1 0.26666666666666666 3 0.0 dihedral_coeff @dihedral:X-p5-s6-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-py-sy-X fourier 1 0.2777777777777778 3 0.0 dihedral_coeff @dihedral:X-sh-sh-X fourier 1 5.6 3 0.0 dihedral_coeff @dihedral:X-sh-ss-X fourier 1 5.3 3 0.0 dihedral_coeff @dihedral:X-sh-s4-X fourier 1 0.7 3 0.0 dihedral_coeff @dihedral:X-sh-sx-X fourier 1 0.7 3 0.0 dihedral_coeff @dihedral:X-sh-s6-X fourier 1 4.666666666666667 2 180.0 dihedral_coeff @dihedral:X-sh-sy-X fourier 1 4.666666666666667 2 180.0 dihedral_coeff @dihedral:X-ss-ss-X fourier 1 0.0 3 0.0 dihedral_coeff @dihedral:X-ss-s4-X fourier 1 0.3 3 0.0 dihedral_coeff @dihedral:X-ss-sx-X fourier 1 0.3 3 0.0 dihedral_coeff @dihedral:X-ss-s6-X fourier 1 3.0666666666666664 2 180.0 dihedral_coeff @dihedral:X-ss-sy-X fourier 1 3.0666666666666664 2 180.0 dihedral_coeff @dihedral:X-s4-s4-X fourier 1 6.65 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-sx-sx-X fourier 1 0.625 3 0.0 dihedral_coeff @dihedral:X-s4-s6-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-sx-sy-X fourier 1 4.333333333333333 2 180.0 dihedral_coeff @dihedral:X-s6-s6-X fourier 1 6.666666666666667 2 180.0 # estimated !!! dihedral_coeff @dihedral:X-sy-sy-X fourier 1 0.15555555555555556 2 180.0 dihedral_coeff @dihedral:X-cf-pe-X fourier 1 6.65 2 180.0 # NEW dihedral_coeff @dihedral:X-nd-os-X fourier 1 4.8 2 180.0 # NEW dihedral_coeff @dihedral:X-nd-ss-X fourier 1 4.8 2 180.0 # NEW dihedral_coeff @dihedral:X-nf-pe-X fourier 1 5.4 2 180.0 # NEW dihedral_coeff @dihedral:c2-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 dihedral_coeff @dihedral:c2-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 dihedral_coeff @dihedral:ce-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 dihedral_coeff @dihedral:ce-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 dihedral_coeff @dihedral:cf-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 dihedral_coeff @dihedral:cf-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 dihedral_coeff @dihedral:hn-n-c-o fourier 2 2.5 2 180.0 2.0 1 0.0 # J.C.cistrans-NMA DE TorType=1 dihedral_coeff @dihedral:c3-n3-p5-o fourier 2 3.0 2 180.0 2.3 3 0.0 # TorType=1 dihedral_coeff @dihedral:oh-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0 # gg> ene.631g*/mp2 TorType=1 dihedral_coeff @dihedral:h1-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0 # Junmei et al, 1999 TorType=1 dihedral_coeff @dihedral:ho-oh-c-o fourier 2 2.3 2 180.0 1.9 1 0.0 # Junmei et al, 1999 TorType=1 dihedral_coeff @dihedral:c2-c2-c-o fourier 2 2.175 2 180.0 0.3 3 0.0 # Junmei et al, 1999 TorType=1 dihedral_coeff @dihedral:c3-c3-os-c fourier 2 0.383 3 0.0 0.8 1 180.0 # Junmei et al, 1999 TorType=1 dihedral_coeff @dihedral:c3-os-c3-na fourier 2 0.383 3 0.0 0.65 2 0.0 # Piotr et al. TorType=1 dihedral_coeff @dihedral:o-c-os-c3 fourier 2 2.7 2 180.0 1.4 1 180.0 # Junmei et al, 1999 TorType=1 dihedral_coeff @dihedral:os-c3-na-c2 fourier 2 0.0 2 0.0 2.5 1 0.0 # parm98, TC,PC,PAK TorType=1 dihedral_coeff @dihedral:h1-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 dihedral_coeff @dihedral:h1-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 dihedral_coeff @dihedral:h1-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0 # Junmei et al, 1999 TorType=1 dihedral_coeff @dihedral:h1-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 dihedral_coeff @dihedral:h1-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0 # Junmei et al, 1999 TorType=1 dihedral_coeff @dihedral:hc-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 dihedral_coeff @dihedral:c3-n4-c3-ca fourier 2 0.156 3 0.0 0.7 2 0.0 # Junmei, 2015 TorType=1 dihedral_coeff @dihedral:oh-c3-c3-n4 fourier 2 0.144 3 0.0 1.3 2 0.0 # Junmei, 2015 TorType=1 dihedral_coeff @dihedral:c3-c3-n4-c3 fourier 1 0.156 3 0.0 # Junmei, 2015 TorType=1 dihedral_coeff @dihedral:c3-c-os-p5 fourier 2 2.7 2 180.0 2.0 1 180.0 # Junmei, 2015 TorType=1 dihedral_coeff @dihedral:c-os-p5-o fourier 3 0.8 2 0.0 1.1 1 0.0 0.5 3 180.0 # Junmei, 2015 TorType=1 dihedral_coeff @dihedral:c3-c3-os-p5 fourier 2 0.383 3 0.0 3.95 1 180.0 # Junmei, 2015 TorType=1 dihedral_coeff @dihedral:c3-os-p5-o fourier 2 0.8 2 0.0 0.55 3 0.0 # Junmei, 2015 TorType=1 dihedral_coeff @dihedral:ca-ca-os-p5 fourier 1 1.75 2 180.0 # Junmei, 2015 TorType=1 dihedral_coeff @dihedral:ca-os-p5-o fourier 2 0.8 2 180.0 0.1 3 0.0 # Junmei, 2015 TorType=1 dihedral_coeff @dihedral:br-c3-c3-br fourier 2 0.5 3 0.0 1.82 1 0.0 # m9 GA AUE=0.9626 RMSE=1.1958 TorType=2 dihedral_coeff @dihedral:c-n-c2-c2 fourier 2 1.57 2 180.0 1.53 1 180.0 # c25 GA AUE=0.3367 RMSE=0.3900 TorType=2 dihedral_coeff @dihedral:c3-ss-c2-c2 fourier 2 1.28 2 180.0 1.2 3 180.0 # c39 GA AUE=0.3908 RMSE=0.4760 TorType=2 dihedral_coeff @dihedral:c3-c2-c2-c3 fourier 2 5.29 2 180.0 0.4 1 180.0 # c22 GA AUE=2.0091 RMSE=3.0745 TorType=2 dihedral_coeff @dihedral:c3-c3-c3-c3 fourier 3 0.13 3 0.0 0.29 2 180.0 0.11 1 0.0 # c42 GA AUE=0.2720 RMSE=0.3206 TorType=2 dihedral_coeff @dihedral:n-c-c3-c3 fourier 2 0.0 4 180.0 0.71 2 180.0 # p20 GA AUE=0.5445 RMSE=0.7015 TorType=2 dihedral_coeff @dihedral:c3-os-c3-c3 fourier 2 0.24 3 0.0 0.16 2 0.0 # p29 GA AUE=0.4256 RMSE=0.5201 TorType=2 dihedral_coeff @dihedral:ca-nh-n3-c3 fourier 1 1.12 2 0.0 # c115 SS AUE=2.2848 RMSE=2.9445 TorType=2 dihedral_coeff @dihedral:hs-sh-ss-c3 fourier 2 1.6 3 0.0 2.81 2 0.0 # c223 GA AUE=0.7163 RMSE=0.8348 TorType=2 dihedral_coeff @dihedral:ho-oh-nh-ca fourier 2 1.43 1 0.0 0.5 2 0.0 # c156 GA AUE=0.4441 RMSE=0.5406 TorType=2 dihedral_coeff @dihedral:cl-c3-c3-cl fourier 2 0.5 3 0.0 0.93 1 0.0 # m8 GA AUE=0.9322 RMSE=1.0556 TorType=2 dihedral_coeff @dihedral:c-n-c3-c3 fourier 3 0.1 4 180.0 0.17 3 0.0 1.02 1 180.0 # p19 GA AUE=0.2882 RMSE=0.4031 TorType=2 dihedral_coeff @dihedral:c2-p2-n-c fourier 2 1.48 2 180.0 2.15 1 180.0 # c88 GA AUE=0.5049 RMSE=0.6214 TorType=2 dihedral_coeff @dihedral:f-c3-c3-f fourier 2 1.0 3 0.0 0.64 1 180.0 # m7 GA AUE=1.3130 RMSE=1.6963 TorType=2 dihedral_coeff @dihedral:hc-c3-c2-c2 fourier 2 0.36 3 180.0 1.47 1 0.0 # c23 GA AUE=0.0738 RMSE=0.0893 TorType=2 dihedral_coeff @dihedral:hc-c3-c3-br fourier 2 0.21 3 0.0 0.08 1 0.0 # m5 GA AUE=0.2036 RMSE=0.2389 TorType=2 dihedral_coeff @dihedral:hc-c3-c3-c3 fourier 1 0.08 3 0.0 # m2 SS AUE=0.2468 RMSE=0.2989 TorType=2 dihedral_coeff @dihedral:hc-c3-c3-cl fourier 2 0.22 3 0.0 0.25 1 180.0 # m4 GA AUE=0.1732 RMSE=0.2055 TorType=2 dihedral_coeff @dihedral:hc-c3-c3-f fourier 2 0.22 3 0.0 1.97 1 180.0 # m3 GA AUE=0.0868 RMSE=0.1021 TorType=2 dihedral_coeff @dihedral:hc-c3-c3-hc fourier 1 0.12 3 0.0 # m1 SS AUE=0.2420 RMSE=0.2944 TorType=2 dihedral_coeff @dihedral:hc-c3-c3-oh fourier 2 0.18 3 0.0 0.51 1 0.0 # m11 GA AUE=0.1021 RMSE=0.1307 TorType=2 dihedral_coeff @dihedral:n-c-c3-n fourier 2 0.1 1 180.0 2.12 2 180.0 # p17 GA AUE=0.9129 RMSE=1.0401 TorType=2 dihedral_coeff @dihedral:oh-c3-c3-os fourier 3 1.01 3 0.0 0.0 2 0.0 0.02 1 180.0 # suger5ring,suger6ring GA AUE=0.6597 RMSE=0.8978 TorType=2 dihedral_coeff @dihedral:os-p5-os-c3 fourier 2 0.0 3 0.0 2.61 2 0.0 # c191 GA AUE=0.2324 RMSE=0.3542 TorType=2 dihedral_coeff @dihedral:c3-n-c-c3 fourier 2 0.26 2 180.0 0.5 1 0.0 # c5 GA AUE=0.9706 RMSE=1.2796 TorType=2 dihedral_coeff @dihedral:c3-os-c-c3 fourier 3 1.58 1 180.0 3.18 2 180.0 0.73 3 0.0 # c13 GA AUE=0.2469 RMSE=0.2990 TorType=2 dihedral_coeff @dihedral:hs-sh-c-c3 fourier 2 1.08 2 180.0 1.92 1 180.0 # c18 GA AUE=0.2126 RMSE=0.3029 TorType=2 dihedral_coeff @dihedral:os-c3-os-c3 fourier 3 0.0 3 180.0 1.24 2 0.0 0.97 1 180.0 # cococ,lactose2,t12 GA AUE=0.8913 RMSE=1.4261 TorType=2 dihedral_coeff @dihedral:c3-ss-ss-c3 fourier 2 3.15 2 0.0 0.89 3 0.0 # c226,p2 GA AUE=0.4785 RMSE=0.5249 dihedral_coeff @dihedral:o-c-c3-hc fourier 2 0.83 1 0.0 0.04 3 180.0 # CH3COO,CH3COOH GA AUE=0.0144 RMSE=0.0193 TorType=2 dihedral_coeff @dihedral:ho-oh-c3-c3 fourier 1 0.0 3 0.0 # m19 SS AUE=0.1539 RMSE=0.2110 TorType=2 dihedral_coeff @dihedral:oh-c3-c3-oh fourier 2 0.9 3 0.0 1.13 2 0.0 # p5,ch2oh2 GA AUE=0.9894 RMSE=1.1930 TorType=2 dihedral_coeff @dihedral:os-c3-c3-os fourier 3 0.0 3 0.0 0.0 2 180.0 0.17 1 180.0 # p28,suger5ring,suger6ring,coccoc GA AUE=1.1750 RMSE=1.6708 TorType=2 dihedral_coeff @dihedral:c1-c1-c3-c1 fourier 1 0.0 2 0.0 # t5 SS AUE=0.0048 RMSE=0.0058 TorType=3 dihedral_coeff @dihedral:c2-c2-c3-c2 fourier 1 0.112 2 0.0 # t4 SS AUE=0.5917 RMSE=0.7276 TorType=3 dihedral_coeff @dihedral:c2-ce-ca-ca fourier 1 0.505 2 180.0 # add6f SS AUE=0.2273 RMSE=0.3302 TorType=3 dihedral_coeff @dihedral:c2-ce-ce-c3 fourier 1 0.5 2 180.0 # set1_2 SS AUE=0.6541 RMSE=0.8643 TorType=3 dihedral_coeff @dihedral:c2-cf-cd-cc fourier 1 0.5 2 180.0 # add6d SS AUE=0.3708 RMSE=0.4956 TorType=3 dihedral_coeff @dihedral:c2-n2-c3-n2 fourier 2 1.57 2 180.0 2.73 1 180.0 # t14 GA AUE=1.3428 RMSE=1.6221 TorType=3 dihedral_coeff @dihedral:c2-n2-na-cd fourier 1 1.575 2 180.0 # c99 SS AUE=0.2455 RMSE=0.3271 TorType=3 dihedral_coeff @dihedral:c2-n2-n-c fourier 1 2.79 1 180.0 # c80 SS AUE=2.1704 RMSE=2.7351 TorType=3 dihedral_coeff @dihedral:c2-n2-nh-c2 fourier 1 1.2 2 0.0 # set3_6 SS AUE=1.7161 RMSE=2.4147 TorType=3 dihedral_coeff @dihedral:c2-ne-ca-ca fourier 1 0.495 3 0.0 # c63 SS AUE=1.1301 RMSE=1.4142 TorType=3 dihedral_coeff @dihedral:c2-ne-ce-c2 fourier 1 0.17 2 180.0 # c26 SS AUE=0.7462 RMSE=0.9083 TorType=3 dihedral_coeff @dihedral:c2-ne-ce-c3 fourier 1 0.82 2 0.0 # set1_6 SS AUE=0.2966 RMSE=0.4200 TorType=3 dihedral_coeff @dihedral:c2-nh-c2-c2 fourier 1 0.98 2 180.0 # set3_2 SS AUE=0.5762 RMSE=0.7682 TorType=3 dihedral_coeff @dihedral:c2-nh-c2-c3 fourier 1 3.14 2 180.0 # set3_26 SS AUE=0.5612 RMSE=0.7360 TorType=3 dihedral_coeff @dihedral:c2-nh-c3-h1 fourier 1 0.4 3 0.0 # set3_3 SS AUE=0.2455 RMSE=0.3092 TorType=3 dihedral_coeff @dihedral:c2-nh-ca-ca fourier 1 0.55 2 180.0 # set3_4 SS AUE=0.8992 RMSE=1.3720 TorType=3 dihedral_coeff @dihedral:c2-nh-nh-c2 fourier 1 2.93 3 0.0 # set3_24 SS AUE=2.3906 RMSE=3.0117 TorType=3 dihedral_coeff @dihedral:c2-p2-c3-p2 fourier 1 2.07 1 180.0 # t18 SS AUE=0.4761 RMSE=0.6635 TorType=3 dihedral_coeff @dihedral:c2-p2-n4-hn fourier 1 0.0 3 180.0 # c133 SS AUE=0.2623 RMSE=0.3265 TorType=3 dihedral_coeff @dihedral:c2-p2-na-cc fourier 1 1.83 2 180.0 # c146 SS AUE=0.3236 RMSE=0.3673 TorType=3 dihedral_coeff @dihedral:c2-p2-nh-c2 fourier 1 1.33 2 180.0 # set3_14 SS AUE=0.4660 RMSE=0.7730 TorType=3 dihedral_coeff @dihedral:c2-p2-nh-c3 fourier 1 2.4 2 180.0 # c119 SS AUE=1.0662 RMSE=1.4725 TorType=3 dihedral_coeff @dihedral:c2-p2-nh-ca fourier 1 1.88 1 180.0 # c158 SS AUE=1.5854 RMSE=1.8810 TorType=3 dihedral_coeff @dihedral:c2-pe-ca-ca fourier 1 1.065 2 180.0 # c71 SS AUE=0.2838 RMSE=0.3291 TorType=3 dihedral_coeff @dihedral:c2-pe-ce-c2 fourier 1 0.825 2 180.0 # c34 SS AUE=0.3082 RMSE=0.3467 TorType=3 dihedral_coeff @dihedral:c2-pe-ce-c3 fourier 1 3.64 1 180.0 # set1_14 SS AUE=0.2869 RMSE=0.3329 TorType=3 dihedral_coeff @dihedral:c2-pe-ne-c2 fourier 1 0.29 1 0.0 # c104 SS AUE=0.4118 RMSE=0.5379 TorType=3 dihedral_coeff @dihedral:c2-pe-pe-c2 fourier 1 0.68 2 180.0 # c196 SS AUE=0.2486 RMSE=0.3241 TorType=3 dihedral_coeff @dihedral:c3-c2-nh-ca fourier 2 1.16 2 180.0 1.88 1 0.0 # set1_10 GA AUE=0.3625 RMSE=0.5970 TorType=3 dihedral_coeff @dihedral:c3-c3-c3-hc fourier 1 0.08 3 0.0 # t2 SS AUE=0.2507 RMSE=0.3027 TorType=3 dihedral_coeff @dihedral:c3-c3-cc-ca fourier 1 0.082 3 0.0 # p3 SS AUE=0.4586 RMSE=0.5633 TorType=3 dihedral_coeff @dihedral:c3-c3-n-c fourier 3 0.65 4 180.0 0.03 3 180.0 2.26 1 0.0 # sialic2 GA AUE=1.1541 RMSE=1.2847 TorType=3 dihedral_coeff @dihedral:c3-c-c3-c3 fourier 1 0.332 2 180.0 # p10 SS AUE=0.3226 RMSE=0.4401 TorType=3 dihedral_coeff @dihedral:c3-c-ce-c3 fourier 1 4.11 2 0.0 # set3_25 SS AUE=0.6933 RMSE=1.1187 TorType=3 dihedral_coeff @dihedral:c3-ce-ce-c3 fourier 1 0.5 2 180.0 # set3_22 SS AUE=1.0809 RMSE=1.3455 TorType=3 dihedral_coeff @dihedral:c3-n2-c2-c3 fourier 1 10.37 2 180.0 # c7 SS AUE=1.1629 RMSE=1.3902 TorType=3 dihedral_coeff @dihedral:c3-n3-n3-c3 fourier 1 2.31 2 0.0 # c112 SS AUE=0.8815 RMSE=1.0390 TorType=3 dihedral_coeff @dihedral:c3-n3-nh-c2 fourier 1 1.355 2 0.0 # set3_7 SS AUE=1.4104 RMSE=1.6750 TorType=3 dihedral_coeff @dihedral:c3-n4-ca-ca fourier 1 1.495 2 0.0 # c65 SS AUE=0.2872 RMSE=0.3575 TorType=3 dihedral_coeff @dihedral:c3-n4-n4-c3 fourier 1 0.244 3 0.0 # c127 SS AUE=0.6207 RMSE=0.7993 TorType=3 dihedral_coeff @dihedral:c3-nh-c2-c2 fourier 2 0.95 2 180.0 1.12 3 180.0 # c27 GA AUE=0.7690 RMSE=1.0440 TorType=3 dihedral_coeff @dihedral:c3-nh-c2-c3 fourier 1 2.495 2 180.0 # set1_7 SS AUE=0.8853 RMSE=1.2321 TorType=3 dihedral_coeff @dihedral:c3-os-c2-c2 fourier 2 2.52 2 180.0 2.0 1 180.0 # c33 GA AUE=0.9155 RMSE=1.0796 TorType=3 dihedral_coeff @dihedral:c3-os-c2-c3 fourier 1 4.79 2 180.0 # set1_13 SS AUE=0.9973 RMSE=1.5097 TorType=3 dihedral_coeff @dihedral:c3-os-c3-h1 fourier 1 0.337 3 0.0 # c52 SS AUE=0.2706 RMSE=0.3300 TorType=3 dihedral_coeff @dihedral:c3-os-ca-ca fourier 1 1.61 2 180.0 # c70 SS AUE=0.3151 RMSE=0.3580 TorType=3 dihedral_coeff @dihedral:c3-os-n2-c2 fourier 2 2.2 2 180.0 0.9 3 180.0 # c103 SS AUE=1.2430 RMSE=1.4817 TorType=3 dihedral_coeff @dihedral:c3-os-n3-c3 fourier 1 0.84 2 0.0 # c118 SS AUE=0.7374 RMSE=0.9683 TorType=3 dihedral_coeff @dihedral:c3-os-n4-c3 fourier 1 0.62 3 180.0 # c132 SS AUE=0.8090 RMSE=0.9444 TorType=3 dihedral_coeff @dihedral:c3-os-na-cc fourier 1 0.19 2 0.0 # c145 SS AUE=0.2720 RMSE=0.3305 TorType=3 dihedral_coeff @dihedral:c3-os-n-c fourier 1 0.42 2 0.0 # c87 SS AUE=0.3019 RMSE=0.3567 TorType=3 dihedral_coeff @dihedral:c3-os-nh-c2 fourier 1 1.15 1 0.0 # set3_13 SS AUE=0.9655 RMSE=1.1845 TorType=3 dihedral_coeff @dihedral:c3-os-nh-ca fourier 1 0.5 1 0.0 # c157 SS AUE=0.8647 RMSE=1.0585 TorType=3 dihedral_coeff @dihedral:c3-os-no-o fourier 1 2.515 2 180.0 # c168 SS AUE=0.3706 RMSE=0.4248 TorType=3 dihedral_coeff @dihedral:c3-os-oh-ho fourier 1 1.01 2 0.0 # c178 SS AUE=0.2810 RMSE=0.3796 TorType=3 dihedral_coeff @dihedral:c3-os-os-c3 fourier 1 0.38 1 0.0 # c187 SS AUE=0.4838 RMSE=0.6593 TorType=3 dihedral_coeff @dihedral:c3-os-p2-c2 fourier 2 2.94 2 180.0 1.85 1 180.0 # c188 GA AUE=0.3661 RMSE=0.4565 TorType=3 dihedral_coeff @dihedral:c3-p3-c2-c2 fourier 1 0.297 2 0.0 # c35 SS AUE=1.0902 RMSE=1.4763 TorType=3 dihedral_coeff @dihedral:c3-p3-c2-c3 fourier 1 0.95 2 180.0 # set1_15 SS AUE=0.4182 RMSE=0.4905 TorType=3 dihedral_coeff @dihedral:c3-p3-ca-ca fourier 1 0.177 2 180.0 # c72 SS AUE=0.2797 RMSE=0.3319 TorType=3 dihedral_coeff @dihedral:c3-p3-n2-c2 fourier 1 5.0 2 180.0 # c105 SS AUE=0.8649 RMSE=1.0889 TorType=3 dihedral_coeff @dihedral:c3-p3-n3-c3 fourier 1 2.85 2 0.0 # c120 SS AUE=0.8776 RMSE=1.2067 TorType=3 dihedral_coeff @dihedral:c3-p3-n4-c3 fourier 1 0.067 3 0.0 # c134 SS AUE=0.1760 RMSE=0.2433 TorType=3 dihedral_coeff @dihedral:c3-p3-na-cc fourier 1 1.025 2 0.0 # c147 SS AUE=0.2741 RMSE=0.3331 TorType=3 dihedral_coeff @dihedral:c3-p3-n-c fourier 1 1.83 2 0.0 # c89 SS AUE=0.9690 RMSE=1.3708 TorType=3 dihedral_coeff @dihedral:c3-p3-nh-c2 fourier 1 1.85 2 0.0 # set3_15 SS AUE=0.8611 RMSE=0.9832 TorType=3 dihedral_coeff @dihedral:c3-p3-no-o fourier 1 1.4 2 180.0 # c170 SS AUE=0.5082 RMSE=0.5728 TorType=3 dihedral_coeff @dihedral:c3-p3-oh-ho fourier 1 0.24 3 180.0 # c180 SS AUE=0.9983 RMSE=1.2838 TorType=3 dihedral_coeff @dihedral:c3-p3-p2-c2 fourier 1 0.2 1 0.0 # c197 SS AUE=0.5014 RMSE=0.7016 TorType=3 dihedral_coeff @dihedral:c3-p3-p3-c3 fourier 1 0.375 3 0.0 # c204 SS AUE=0.8032 RMSE=0.9405 TorType=3 dihedral_coeff @dihedral:c3-p4-n3-c3 fourier 1 1.778 2 180.0 # c121 SS AUE=1.1246 RMSE=1.4091 TorType=3 dihedral_coeff @dihedral:c3-p4-n4-hn fourier 1 0.005 3 0.0 # c135 SS AUE=0.2627 RMSE=0.3254 TorType=3 dihedral_coeff @dihedral:c3-p4-na-cc fourier 2 1.0 3 0.0 0.64 2 180.0 # c148 GA AUE=0.9954 RMSE=1.1119 TorType=3 dihedral_coeff @dihedral:c3-p4-nh-c2 fourier 1 0.9 1 0.0 # set3_16 SS AUE=1.0315 RMSE=1.1976 TorType=3 dihedral_coeff @dihedral:c3-p4-nh-ca fourier 2 0.0 3 180.0 0.84 2 180.0 # c160 GA AUE=1.0676 RMSE=1.4622 TorType=3 dihedral_coeff @dihedral:c3-p4-os-c3 fourier 1 0.6 2 180.0 # c190 SS AUE=0.5663 RMSE=0.6640 TorType=3 dihedral_coeff @dihedral:c3-p4-p3-c3 fourier 1 1.4 1 0.0 # c205 SS AUE=0.7593 RMSE=0.9141 TorType=3 dihedral_coeff @dihedral:c3-px-ca-ca fourier 1 0.432 2 180.0 # c73 SS AUE=0.4755 RMSE=0.6108 TorType=3 dihedral_coeff @dihedral:c3-px-c-c3 fourier 2 0.0 2 0.0 0.58 1 180.0 # c16 GA AUE=1.0361 RMSE=1.3175 TorType=3 dihedral_coeff @dihedral:c3-px-ce-c2 fourier 1 1.13 2 0.0 # c36 SS AUE=1.2444 RMSE=1.6024 TorType=3 dihedral_coeff @dihedral:c3-px-ce-c3 fourier 1 0.81 2 180.0 # set1_16 SS AUE=0.9969 RMSE=1.2788 TorType=3 dihedral_coeff @dihedral:c3-px-ne-c2 fourier 2 0.61 3 0.0 1.44 1 0.0 # c106 GA AUE=1.6606 RMSE=2.1207 TorType=3 dihedral_coeff @dihedral:c3-px-pe-c2 fourier 1 1.565 2 0.0 # c198 SS AUE=1.0967 RMSE=1.2917 TorType=3 dihedral_coeff @dihedral:c3-s4-c3-h1 fourier 1 0.117 3 0.0 # c59 SS AUE=0.2210 RMSE=0.2792 TorType=3 dihedral_coeff @dihedral:c3-s4-n3-c3 fourier 1 3.1 2 0.0 # c125 SS AUE=1.3654 RMSE=1.8896 TorType=3 dihedral_coeff @dihedral:c3-s4-n4-c3 fourier 1 0.2 3 0.0 # c139 SS AUE=0.7713 RMSE=0.9400 TorType=3 dihedral_coeff @dihedral:c3-s4-na-cc fourier 1 0.55 2 0.0 # c152 SS AUE=0.5159 RMSE=0.7408 TorType=3 dihedral_coeff @dihedral:c3-s4-nh-c2 fourier 3 0.235 2 180.0 0.5 3 0.0 1.302 1 0.0 # set3_20 GA AUE=1.5742 RMSE=1.9736 TorType=3 dihedral_coeff @dihedral:c3-s4-no-o fourier 1 1.13 2 180.0 # c175 SS AUE=0.7753 RMSE=0.8760 TorType=3 dihedral_coeff @dihedral:c3-s4-oh-ho fourier 1 0.0 1 180.0 # c185 SS AUE=1.7272 RMSE=2.1061 TorType=3 dihedral_coeff @dihedral:c3-s4-os-c3 fourier 1 1.31 1 180.0 # c194 SS AUE=0.9618 RMSE=1.1506 TorType=3 dihedral_coeff @dihedral:c3-s4-p3-c3 fourier 1 2.22 2 0.0 # c209 SS AUE=1.9189 RMSE=2.5861 TorType=3 dihedral_coeff @dihedral:c3-s4-sh-hs fourier 2 0.0 3 0.0 0.56 2 180.0 # c224 GA AUE=1.1511 RMSE=1.3863 TorType=3 dihedral_coeff @dihedral:c3-s4-ss-c3 fourier 1 0.05 3 0.0 # c227 SS AUE=0.7707 RMSE=0.9378 TorType=3 dihedral_coeff @dihedral:c3-s6-c3-h1 fourier 1 0.089 3 0.0 # c60 SS AUE=0.0648 RMSE=0.0808 TorType=3 dihedral_coeff @dihedral:c3-s6-n3-c3 fourier 1 3.61 2 0.0 # c126 SS AUE=1.8933 RMSE=2.6424 TorType=3 dihedral_coeff @dihedral:c3-s6-n4-c3 fourier 1 1.47 1 0.0 # c140 SS AUE=0.2994 RMSE=0.3260 TorType=3 dihedral_coeff @dihedral:c3-s6-na-cc fourier 1 3.938 2 180.0 # c153 SS AUE=0.8118 RMSE=1.0393 TorType=3 dihedral_coeff @dihedral:c3-s6-n-c fourier 1 0.768 2 180.0 # c95 SS AUE=0.4645 RMSE=0.6488 TorType=3 dihedral_coeff @dihedral:c3-s6-nh-c2 fourier 1 0.667 2 0.0 # set3_21 SS AUE=1.6191 RMSE=2.2150 TorType=3 dihedral_coeff @dihedral:c3-s6-no-o fourier 1 0.348 2 0.0 # c176 SS AUE=0.2701 RMSE=0.3306 TorType=3 dihedral_coeff @dihedral:c3-s6-oh-ho fourier 1 11.69 1 180.0 # c186 SS AUE=0.6401 RMSE=0.8081 TorType=3 dihedral_coeff @dihedral:c3-s6-os-c3 fourier 1 0.533 2 180.0 # c195 SS AUE=0.9691 RMSE=1.1571 TorType=3 dihedral_coeff @dihedral:c3-s6-p3-c3 fourier 1 0.183 3 0.0 # c210 SS AUE=0.5556 RMSE=0.6476 TorType=3 dihedral_coeff @dihedral:c3-s6-sh-hs fourier 1 4.317 2 180.0 # c225 SS AUE=1.0170 RMSE=1.0970 TorType=3 dihedral_coeff @dihedral:c3-s6-ss-c3 fourier 1 2.4 2 180.0 # c228 SS AUE=0.8201 RMSE=1.0146 TorType=3 dihedral_coeff @dihedral:c3-ss-c2-c3 fourier 1 2.025 2 180.0 # set1_19 SS AUE=0.5269 RMSE=0.6098 TorType=3 dihedral_coeff @dihedral:c3-ss-c3-c3 fourier 1 0.167 3 0.0 # p9 SS AUE=0.4614 RMSE=0.5750 TorType=3 dihedral_coeff @dihedral:c3-ss-c3-h1 fourier 1 0.22 3 0.0 # c58 SS AUE=0.2551 RMSE=0.3303 TorType=3 dihedral_coeff @dihedral:c3-ss-ca-ca fourier 1 0.75 2 180.0 # c76 SS AUE=0.2509 RMSE=0.3297 TorType=3 dihedral_coeff @dihedral:c3-ss-n2-c2 fourier 2 1.35 2 180.0 1.38 1 180.0 # c109 GA AUE=0.6324 RMSE=0.7825 TorType=3 dihedral_coeff @dihedral:c3-ss-n3-c3 fourier 1 2.68 2 0.0 # c124 SS AUE=1.0072 RMSE=1.2488 TorType=3 dihedral_coeff @dihedral:c3-ss-n4-c3 fourier 1 0.39 3 0.0 # c138 SS AUE=0.3868 RMSE=0.4909 TorType=3 dihedral_coeff @dihedral:c3-ss-n-c fourier 1 0.5 2 0.0 # c93 SS AUE=0.5560 RMSE=0.7560 TorType=3 dihedral_coeff @dihedral:c3-ss-nh-c2 fourier 1 1.1 2 0.0 # set3_19 SS AUE=0.9372 RMSE=1.1240 TorType=3 dihedral_coeff @dihedral:c3-ss-no-o fourier 1 2.295 2 180.0 # c174 SS AUE=0.3406 RMSE=0.3839 TorType=3 dihedral_coeff @dihedral:c3-ss-oh-ho fourier 1 2.13 2 0.0 # c184 SS AUE=0.2806 RMSE=0.3277 TorType=3 dihedral_coeff @dihedral:c3-ss-os-c3 fourier 1 1.74 2 0.0 # c193 SS AUE=0.5504 RMSE=0.6616 TorType=3 dihedral_coeff @dihedral:c3-ss-p2-c2 fourier 1 2.97 2 180.0 # c201 SS AUE=0.8463 RMSE=1.2678 TorType=3 dihedral_coeff @dihedral:c3-ss-p3-c3 fourier 1 3.75 2 0.0 # c208 SS AUE=0.5096 RMSE=0.5972 TorType=3 dihedral_coeff @dihedral:c3-ss-p4-c3 fourier 1 0.57 2 180.0 # c214 SS AUE=0.7214 RMSE=0.9325 TorType=3 dihedral_coeff @dihedral:c3-sx-ca-ca fourier 1 0.64 2 0.0 # c77 SS AUE=0.6566 RMSE=0.8245 TorType=3 dihedral_coeff @dihedral:c3-sx-ce-c2 fourier 2 1.46 2 0.0 1.5 3 180.0 # c40 GA AUE=1.8189 RMSE=2.2140 TorType=3 dihedral_coeff @dihedral:c3-sx-ce-c3 fourier 3 1.5 3 0.0 4.16 2 0.0 3.1 1 180.0 # set1_20 GA AUE=2.1436 RMSE=3.2053 TorType=3 dihedral_coeff @dihedral:c3-sx-ne-c2 fourier 2 1.0 3 180.0 1.9 1 180.0 # c110 GA AUE=1.5150 RMSE=1.7663 TorType=3 dihedral_coeff @dihedral:c3-sx-pe-c2 fourier 1 4.19 2 0.0 # c202 SS AUE=2.6033 RMSE=3.2866 TorType=3 dihedral_coeff @dihedral:c3-sx-px-c3 fourier 1 2.67 1 0.0 # c215 SS AUE=0.8306 RMSE=1.0179 TorType=3 dihedral_coeff @dihedral:c3-sx-sx-c3 fourier 1 2.92 1 0.0 # c229 SS AUE=2.7179 RMSE=3.6787 TorType=3 dihedral_coeff @dihedral:c3-sx-sy-c3 fourier 1 4.94 2 180.0 # c230 SS AUE=1.7022 RMSE=1.9951 TorType=3 dihedral_coeff @dihedral:c3-sy-ca-ca fourier 1 1.22 2 180.0 # c78 SS AUE=0.2941 RMSE=0.3313 TorType=3 dihedral_coeff @dihedral:c3-sy-ce-c2 fourier 1 0.935 2 180.0 # c41 SS AUE=0.9708 RMSE=1.2822 TorType=3 dihedral_coeff @dihedral:c3-sy-ce-c3 fourier 3 0.64 3 0.0 0.333 2 180.0 1.04 1 180.0 # set1_21 GA AUE=0.6383 RMSE=0.7388 TorType=3 dihedral_coeff @dihedral:c3-sy-ne-c2 fourier 2 0.34 3 180.0 7.467 1 180.0 # c111 GA AUE=0.2248 RMSE=0.3231 TorType=3 dihedral_coeff @dihedral:c3-sy-pe-c2 fourier 1 0.237 3 180.0 # c203 SS AUE=0.3743 RMSE=0.4294 TorType=3 dihedral_coeff @dihedral:c3-sy-px-c3 fourier 1 0.062 3 0.0 # c216 SS AUE=0.6353 RMSE=0.7537 TorType=3 dihedral_coeff @dihedral:c3-sy-sy-c3 fourier 1 0.378 2 0.0 # c231 SS AUE=1.1799 RMSE=1.3634 TorType=3 dihedral_coeff @dihedral:ca-c3-c3-c fourier 1 0.1 3 0.0 # p22 SS AUE=0.8008 RMSE=1.0051 TorType=3 dihedral_coeff @dihedral:ca-c3-c3-n fourier 1 0.21 3 0.0 # p16 SS AUE=0.6330 RMSE=0.8053 TorType=3 dihedral_coeff @dihedral:ca-ca-c3-ca fourier 1 0.0 2 180.0 # t1 SS AUE=0.1988 RMSE=0.2606 TorType=3 dihedral_coeff @dihedral:ca-ca-ce-c2 fourier 1 0.618 2 180.0 # c24 SS AUE=0.2364 RMSE=0.3330 TorType=3 dihedral_coeff @dihedral:ca-ca-ce-c3 fourier 1 0.54 2 180.0 # set1_4 SS AUE=0.2602 RMSE=0.3333 TorType=3 dihedral_coeff @dihedral:ca-ca-os-c fourier 1 0.65 2 180.0 # t35b SS AUE=0.2491 RMSE=0.3333 TorType=3 dihedral_coeff @dihedral:ca-cf-ce-ca fourier 1 8.51 2 180.0 # add6b SS AUE=4.0000 RMSE=5.4296 TorType=3 dihedral_coeff @dihedral:ca-c-os-c3 fourier 1 2.685 2 180.0 # t36b SS AUE=1.2217 RMSE=1.4489 TorType=3 dihedral_coeff @dihedral:ca-cp-cp-ca fourier 1 0.795 2 180.0 # c61 SS AUE=0.2914 RMSE=0.3303 TorType=3 dihedral_coeff @dihedral:ca-nh-c2-c2 fourier 1 1.92 1 180.0 # c30 SS AUE=0.8599 RMSE=1.1406 TorType=3 dihedral_coeff @dihedral:ca-nh-n2-c2 fourier 3 1.37 3 180.0 2.0 2 0.0 0.0 1 180.0 # c100 GA AUE=2.0208 RMSE=2.4869 TorType=3 dihedral_coeff @dihedral:ca-nh-n4-c3 fourier 1 0.1 3 0.0 # c129 SS AUE=1.1901 RMSE=1.4071 TorType=3 dihedral_coeff @dihedral:ca-nh-na-cd fourier 1 0.7 2 0.0 # c142 SS AUE=0.5118 RMSE=0.8838 TorType=3 dihedral_coeff @dihedral:ca-nh-n-c fourier 1 0.605 2 0.0 # c84 SS AUE=1.2184 RMSE=1.3197 TorType=3 dihedral_coeff @dihedral:ca-nh-nh-c2 fourier 1 1.49 3 0.0 # set3_10 SS AUE=2.7548 RMSE=3.5233 TorType=3 dihedral_coeff @dihedral:ca-nh-nh-ca fourier 1 4.59 1 0.0 # c154 SS AUE=3.6427 RMSE=5.6136 TorType=3 dihedral_coeff @dihedral:ca-nh-no-o fourier 1 0.62 2 180.0 # c155 SS AUE=1.3263 RMSE=1.9039 TorType=3 dihedral_coeff @dihedral:ca-nh-p3-c3 fourier 2 1.94 2 180.0 0.54 3 0.0 # c159 GA AUE=0.8724 RMSE=1.1678 TorType=3 dihedral_coeff @dihedral:ca-nh-p5-os fourier 1 0.467 2 0.0 # c161 SS AUE=0.8323 RMSE=0.9798 TorType=3 dihedral_coeff @dihedral:ca-nh-s4-c3 fourier 2 1.245 2 0.0 0.225 3 0.0 # c164 GA AUE=1.5450 RMSE=1.8592 TorType=3 dihedral_coeff @dihedral:ca-nh-s6-c3 fourier 1 1.93 3 0.0 # c165 SS AUE=0.7711 RMSE=0.9257 TorType=3 dihedral_coeff @dihedral:ca-nh-ss-c3 fourier 2 1.29 2 180.0 1.19 1 180.0 # c163 GA AUE=0.9564 RMSE=1.5597 TorType=3 dihedral_coeff @dihedral:ca-nh-sy-ca fourier 2 0.1 2 180.0 0.99 3 0.0 # add6a SS AUE=0.6854 RMSE=0.9512 TorType=3 dihedral_coeff @dihedral:ca-os-c-o fourier 1 1.275 2 180.0 # t35a SS AUE=1.2481 RMSE=1.5211 TorType=3 dihedral_coeff @dihedral:c-c3-c3-n fourier 1 0.21 3 0.0 # p26 SS AUE=1.0437 RMSE=1.3000 TorType=3 dihedral_coeff @dihedral:c-c3-n-c fourier 2 0.39 2 180.0 0.64 1 0.0 # p18 GA AUE=0.4030 RMSE=0.5768 TorType=3 dihedral_coeff @dihedral:cc-na-c2-c2 fourier 1 0.728 2 180.0 # c29 SS AUE=0.2592 RMSE=0.3329 TorType=3 dihedral_coeff @dihedral:cc-na-c2-c3 fourier 1 1.125 2 180.0 # set1_9 SS AUE=0.3784 RMSE=0.4839 TorType=3 dihedral_coeff @dihedral:cc-na-ca-ca fourier 1 0.603 2 180.0 # c66 SS AUE=0.2705 RMSE=0.3328 TorType=3 dihedral_coeff @dihedral:cc-na-na-cd fourier 1 0.4 2 0.0 # c141 SS AUE=0.5320 RMSE=0.6402 TorType=3 dihedral_coeff @dihedral:cc-na-nh-c2 fourier 1 0.7 2 0.0 # set3_9 SS AUE=0.7727 RMSE=0.9375 TorType=3 dihedral_coeff @dihedral:cc-n-c-c3 fourier 1 0.5 2 180.0 # set2_9 SS AUE=0.2224 RMSE=0.3240 TorType=3 dihedral_coeff @dihedral:cd-cc-c3-c3 fourier 1 0.157 3 180.0 # p1 SS AUE=0.2727 RMSE=0.3320 TorType=3 dihedral_coeff @dihedral:cc-cd-c3-c3 fourier 1 0.157 3 180.0 # p1 SS AUE=0.2727 RMSE=0.3320 TorType=3 dihedral_coeff @dihedral:cd-na-c3-na fourier 1 0.023 2 0.0 # t16 SS AUE=0.2606 RMSE=0.3332 TorType=3 dihedral_coeff @dihedral:c-n-c2-c3 fourier 1 1.51 1 180.0 # set1_5 SS AUE=0.6699 RMSE=0.8754 TorType=3 dihedral_coeff @dihedral:c-n-c3-n fourier 1 2.08 2 0.0 # t17 SS AUE=0.8425 RMSE=1.0798 TorType=3 dihedral_coeff @dihedral:c-n-ca-ca fourier 1 0.95 2 180.0 # c62 SS AUE=0.8788 RMSE=0.9694 TorType=3 dihedral_coeff @dihedral:c-n-n-c fourier 2 3.0 2 180.0 2.49 1 0.0 # c79 GA AUE=1.1290 RMSE=1.3734 TorType=3 dihedral_coeff @dihedral:c-n-nh-c2 fourier 1 0.6 2 0.0 # set3_5 SS AUE=0.7968 RMSE=0.8909 TorType=3 dihedral_coeff @dihedral:c-os-c-c3 fourier 1 1.98 1 180.0 # set3_29 SS AUE=0.2568 RMSE=0.3303 TorType=3 dihedral_coeff @dihedral:cz-nh-c3-c3 fourier 1 0.248 2 180.0 # p11 SS AUE=0.2819 RMSE=0.3532 TorType=3 dihedral_coeff @dihedral:h1-c3-n2-c2 fourier 1 0.165 3 180.0 # c45 SS AUE=0.6984 RMSE=0.9045 TorType=3 dihedral_coeff @dihedral:h1-c3-n3-c3 fourier 1 0.225 3 0.0 # c46 SS AUE=0.2936 RMSE=0.3481 TorType=3 dihedral_coeff @dihedral:h1-c3-na-cc fourier 1 0.0 2 180.0 # c48 SS AUE=0.0685 RMSE=0.0813 TorType=3 dihedral_coeff @dihedral:h1-c3-n-c fourier 1 0.0 2 180.0 # c44 SS AUE=0.1670 RMSE=0.1874 TorType=3 dihedral_coeff @dihedral:h1-c3-nh-ca fourier 1 0.332 2 0.0 # c49 SS AUE=1.0901 RMSE=1.3252 TorType=3 dihedral_coeff @dihedral:h1-c3-no-o fourier 1 0.0 2 180.0 # c50 SS AUE=0.0210 RMSE=0.0225 TorType=3 dihedral_coeff @dihedral:h1-c3-os-p5 fourier 1 0.217 3 0.0 # c56 SS AUE=0.3987 RMSE=0.4985 TorType=3 dihedral_coeff @dihedral:hc-c3-c2-c3 fourier 1 0.31 2 0.0 # set1_3 SS AUE=0.6796 RMSE=0.8466 TorType=3 dihedral_coeff @dihedral:hc-c3-c3-i fourier 1 0.21 3 0.0 # m6 SS AUE=0.3234 RMSE=0.3857 TorType=3 dihedral_coeff @dihedral:hc-c3-c3-n3 fourier 1 0.1 3 0.0 # m12 SS AUE=0.1396 RMSE=0.1646 TorType=3 dihedral_coeff @dihedral:hc-c3-ca-ca fourier 1 0.0 2 180.0 # c43 SS AUE=0.0203 RMSE=0.0347 TorType=3 dihedral_coeff @dihedral:hc-c3-p2-c2 fourier 1 0.933 2 180.0 # c53 SS AUE=0.3657 RMSE=0.4529 TorType=3 dihedral_coeff @dihedral:hc-c3-p3-c3 fourier 1 0.145 3 0.0 # c54 SS AUE=0.2605 RMSE=0.3289 TorType=3 dihedral_coeff @dihedral:hc-c3-p4-c3 fourier 1 0.05 3 0.0 # c55 SS AUE=0.1589 RMSE=0.2005 TorType=3 dihedral_coeff @dihedral:hn-n3-c3-c3 fourier 1 0.217 3 0.0 # m20 SS AUE=0.7039 RMSE=0.8271 TorType=3 dihedral_coeff @dihedral:hn-n4-c2-c2 fourier 1 0.082 3 180.0 # c28 SS AUE=0.6341 RMSE=0.7948 TorType=3 dihedral_coeff @dihedral:hn-n4-c2-c3 fourier 1 0.087 3 0.0 # set1_8 SS AUE=0.2828 RMSE=0.3296 TorType=3 dihedral_coeff @dihedral:hn-n4-c3-hx fourier 1 0.109 3 0.0 # c47 SS AUE=0.2716 RMSE=0.3296 TorType=3 dihedral_coeff @dihedral:hn-n4-n2-c2 fourier 1 8.663 2 180.0 # c98 SS AUE=0.3876 RMSE=0.4783 TorType=3 dihedral_coeff @dihedral:hn-n4-n3-c3 fourier 1 0.188 3 0.0 # c113 SS AUE=0.3464 RMSE=0.4155 TorType=3 dihedral_coeff @dihedral:hn-n4-na-cd fourier 1 0.15 3 0.0 # c128 SS AUE=0.1276 RMSE=0.1509 TorType=3 dihedral_coeff @dihedral:hn-n4-n-c fourier 1 1.445 2 0.0 # c82 SS AUE=0.4066 RMSE=0.5885 TorType=3 dihedral_coeff @dihedral:hn-n4-nh-c2 fourier 1 0.213 3 0.0 # set3_8 SS AUE=0.2620 RMSE=0.3316 TorType=3 dihedral_coeff @dihedral:hn-nh-na-cd fourier 1 0.802 2 0.0 # c114 SS AUE=0.2869 RMSE=0.3676 TorType=3 dihedral_coeff @dihedral:ho-oh-c2-c2 fourier 1 1.12 2 180.0 # c32 SS AUE=0.2661 RMSE=0.3303 TorType=3 dihedral_coeff @dihedral:ho-oh-c2-c3 fourier 1 1.51 1 180.0 # set1_12 SS AUE=1.5331 RMSE=1.7625 TorType=3 dihedral_coeff @dihedral:ho-oh-c3-h1 fourier 1 0.113 3 0.0 # c51 SS AUE=0.2631 RMSE=0.3230 TorType=3 dihedral_coeff @dihedral:ho-oh-ca-ca fourier 1 0.835 2 180.0 # c69 SS AUE=0.2718 RMSE=0.3256 TorType=3 dihedral_coeff @dihedral:ho-oh-n2-c2 fourier 1 2.37 2 180.0 # c102 SS AUE=0.3163 RMSE=0.3944 TorType=3 dihedral_coeff @dihedral:ho-oh-n3-c3 fourier 1 1.23 2 0.0 # c117 SS AUE=0.7804 RMSE=0.9479 TorType=3 dihedral_coeff @dihedral:ho-oh-n4-c3 fourier 1 0.34 3 0.0 # c131 SS AUE=0.4375 RMSE=0.5350 TorType=3 dihedral_coeff @dihedral:ho-oh-na-cc fourier 1 0.44 2 0.0 # c144 SS AUE=0.2865 RMSE=0.3255 TorType=3 dihedral_coeff @dihedral:ho-oh-nh-c2 fourier 1 0.85 2 0.0 # set3_12 SS AUE=0.6311 RMSE=0.7217 TorType=3 dihedral_coeff @dihedral:ho-oh-no-o fourier 1 1.36 2 180.0 # c167 SS AUE=0.2872 RMSE=0.3226 TorType=3 dihedral_coeff @dihedral:ho-oh-oh-ho fourier 1 1.21 2 0.0 # c177 SS AUE=0.6716 RMSE=0.7402 TorType=3 dihedral_coeff @dihedral:ho-oh-p2-c2 fourier 1 1.41 2 180.0 # c179 SS AUE=0.6083 RMSE=0.8611 TorType=3 dihedral_coeff @dihedral:ho-oh-p4-c3 fourier 1 0.83 1 180.0 # c181 SS AUE=0.8966 RMSE=1.0772 TorType=3 dihedral_coeff @dihedral:ho-oh-p5-o fourier 1 0.367 3 0.0 # c182 SS AUE=0.8891 RMSE=1.0397 TorType=3 dihedral_coeff @dihedral:hs-sh-c2-c2 fourier 1 0.64 2 180.0 # c38 SS AUE=0.5356 RMSE=0.6146 TorType=3 dihedral_coeff @dihedral:hs-sh-c2-c3 fourier 1 1.46 1 180.0 # set1_18 SS AUE=1.6292 RMSE=1.8635 TorType=3 dihedral_coeff @dihedral:hs-sh-c3-h1 fourier 1 0.143 3 0.0 # c57 SS AUE=0.2676 RMSE=0.3251 TorType=3 dihedral_coeff @dihedral:hs-sh-ca-ca fourier 1 0.105 2 180.0 # c75 SS AUE=0.2588 RMSE=0.3299 TorType=3 dihedral_coeff @dihedral:hs-sh-n2-c2 fourier 1 1.91 2 180.0 # c108 SS AUE=0.5066 RMSE=0.9568 TorType=3 dihedral_coeff @dihedral:hs-sh-n3-c3 fourier 1 3.34 2 0.0 # c123 SS AUE=1.0521 RMSE=1.3809 TorType=3 dihedral_coeff @dihedral:hs-sh-n4-c3 fourier 1 0.5 3 0.0 # c137 SS AUE=1.0514 RMSE=1.3202 TorType=3 dihedral_coeff @dihedral:hs-sh-na-cc fourier 1 1.255 2 0.0 # c150 SS AUE=0.2920 RMSE=0.3622 TorType=3 dihedral_coeff @dihedral:hs-sh-nh-c2 fourier 1 0.795 2 0.0 # set3_18 SS AUE=1.0130 RMSE=1.2554 TorType=3 dihedral_coeff @dihedral:hs-sh-no-o fourier 1 1.3 2 180.0 # c173 SS AUE=0.2229 RMSE=0.2551 TorType=3 dihedral_coeff @dihedral:hs-sh-oh-ho fourier 1 2.01 2 0.0 # c183 SS AUE=0.2853 RMSE=0.3308 TorType=3 dihedral_coeff @dihedral:hs-sh-os-c3 fourier 1 1.85 2 0.0 # c192 SS AUE=0.4441 RMSE=0.5536 TorType=3 dihedral_coeff @dihedral:hs-sh-p2-c2 fourier 1 0.89 2 180.0 # c200 SS AUE=0.2562 RMSE=0.3521 TorType=3 dihedral_coeff @dihedral:hs-sh-p3-c3 fourier 1 3.6 2 0.0 # c207 SS AUE=0.5012 RMSE=0.6062 TorType=3 dihedral_coeff @dihedral:hs-sh-p4-c3 fourier 1 0.585 1 180.0 # c213 SS AUE=1.2130 RMSE=1.4705 TorType=3 dihedral_coeff @dihedral:hs-sh-p5-os fourier 2 2.89 2 0.0 1.29 1 0.0 # c218 GA AUE=0.8635 RMSE=1.2959 TorType=3 dihedral_coeff @dihedral:hs-sh-sh-hs fourier 1 2.64 2 0.0 # c222 SS AUE=0.2962 RMSE=0.3759 TorType=3 dihedral_coeff @dihedral:n2-c2-c3-c2 fourier 1 0.558 2 180.0 # t9 SS AUE=0.7685 RMSE=0.9760 TorType=3 dihedral_coeff @dihedral:n3-c3-c3-c3 fourier 1 0.21 3 0.0 # p8 SS AUE=0.4096 RMSE=0.5005 TorType=3 dihedral_coeff @dihedral:n3-c3-c3-ca fourier 1 0.1 3 0.0 # m16 SS AUE=0.8325 RMSE=1.0411 TorType=3 dihedral_coeff @dihedral:n3-c3-n3-hn fourier 1 1.75 2 0.0 # t13 SS AUE=0.6939 RMSE=0.8306 TorType=3 dihedral_coeff @dihedral:n4-c3-c3-c3 fourier 1 0.21 3 0.0 # p12 SS AUE=0.5399 RMSE=0.6216 TorType=3 dihedral_coeff @dihedral:n4-c3-n4-hn fourier 1 0.1 3 0.0 # t26 SS AUE=0.0245 RMSE=0.0373 TorType=3 dihedral_coeff @dihedral:n-c3-c3-c3 fourier 1 0.1 3 0.0 # p23 SS AUE=0.2641 RMSE=0.3317 TorType=3 dihedral_coeff @dihedral:nh-c3-c3-c3 fourier 1 0.21 3 0.0 # p13 SS AUE=0.8361 RMSE=0.9491 TorType=3 dihedral_coeff @dihedral:o-c-c3-c3 fourier 1 0.27 2 180.0 # p14 SS AUE=0.2361 RMSE=0.3321 TorType=3 dihedral_coeff @dihedral:oh-c3-c3-c3 fourier 1 0.21 3 0.0 # p7 SS AUE=0.6517 RMSE=0.7713 TorType=3 dihedral_coeff @dihedral:oh-c3-c3-c fourier 1 0.21 3 0.0 # p25 SS AUE=0.3653 RMSE=0.6406 TorType=3 dihedral_coeff @dihedral:oh-c3-c3-n fourier 1 0.101 3 0.0 # p24 SS AUE=0.9998 RMSE=1.2475 TorType=3 dihedral_coeff @dihedral:oh-c3-oh-ho fourier 1 1.57 2 0.0 # t11 SS AUE=0.6180 RMSE=0.8544 TorType=3 dihedral_coeff @dihedral:o-no-c2-c2 fourier 1 0.398 2 180.0 # c31 SS AUE=0.2143 RMSE=0.3292 TorType=3 dihedral_coeff @dihedral:o-no-c2-c3 fourier 1 0.66 2 180.0 # set1_11 SS AUE=0.2915 RMSE=0.3323 TorType=3 dihedral_coeff @dihedral:o-no-c3-no fourier 1 5.02 2 180.0 # t15 SS AUE=0.7609 RMSE=0.9238 TorType=3 dihedral_coeff @dihedral:o-no-ca-ca fourier 1 0.7 2 180.0 # c68 SS AUE=0.2638 RMSE=0.3293 TorType=3 dihedral_coeff @dihedral:o-no-cd-cc fourier 1 1.075 2 180.0 # add6e SS AUE=0.2138 RMSE=0.3290 TorType=3 dihedral_coeff @dihedral:o-no-n2-c2 fourier 1 1.03 2 180.0 # c101 SS AUE=0.3306 RMSE=0.4189 TorType=3 dihedral_coeff @dihedral:o-no-n3-c3 fourier 1 2.17 2 180.0 # c116 SS AUE=2.5004 RMSE=3.2115 TorType=3 dihedral_coeff @dihedral:o-no-n4-c3 fourier 1 1.25 2 180.0 # c130 SS AUE=0.1901 RMSE=0.4144 TorType=3 dihedral_coeff @dihedral:o-no-na-cc fourier 1 1.09 2 180.0 # c143 SS AUE=0.5033 RMSE=0.6912 TorType=3 dihedral_coeff @dihedral:o-no-nh-c2 fourier 1 0.0 2 180.0 # set3_11 SS AUE=2.0620 RMSE=2.8356 TorType=3 dihedral_coeff @dihedral:o-no-no-o fourier 2 0.15 4 180.0 1.45 2 180.0 # c166 GA AUE=0.3903 RMSE=0.4419 TorType=3 dihedral_coeff @dihedral:o-no-p2-c2 fourier 1 0.99 2 180.0 # c169 SS AUE=0.2765 RMSE=0.3321 TorType=3 dihedral_coeff @dihedral:o-no-p4-c3 fourier 1 0.502 2 180.0 # c171 SS AUE=0.3449 RMSE=0.3960 TorType=3 dihedral_coeff @dihedral:o-py-ne-c2 fourier 2 0.9 3 180.0 2.46 1 0.0 # c107 GA AUE=0.4990 RMSE=0.6000 TorType=3 dihedral_coeff @dihedral:o-s4-c3-s4 fourier 1 1.34 1 180.0 # t25 SS AUE=1.1411 RMSE=1.4982 TorType=3 dihedral_coeff @dihedral:o-s6-c3-s6 fourier 1 0.092 3 0.0 # t24 SS AUE=0.4257 RMSE=0.4949 TorType=3 dihedral_coeff @dihedral:os-c-c3-c fourier 2 2.0 2 180.0 1.85 1 180.0 # t42 GA AUE=0.4321 RMSE=0.5299 TorType=3 dihedral_coeff @dihedral:os-p3-os-c3 fourier 1 2.04 2 0.0 # c189 SS AUE=1.0926 RMSE=1.3514 TorType=3 dihedral_coeff @dihedral:os-p5-n3-c3 fourier 1 5.0 2 180.0 # c122 SS AUE=2.8241 RMSE=3.6042 TorType=3 dihedral_coeff @dihedral:os-p5-n4-c3 fourier 1 0.143 3 0.0 # c136 SS AUE=0.4630 RMSE=0.6433 TorType=3 dihedral_coeff @dihedral:os-p5-na-cc fourier 1 2.18 2 180.0 # c149 SS AUE=0.6556 RMSE=0.9113 TorType=3 dihedral_coeff @dihedral:os-p5-nh-c2 fourier 1 0.5 2 0.0 # set3_17 SS AUE=0.9578 RMSE=1.1771 TorType=3 dihedral_coeff @dihedral:os-p5-no-o fourier 2 2.733 2 0.0 0.317 3 0.0 # c172 GA AUE=0.6484 RMSE=0.8206 TorType=3 dihedral_coeff @dihedral:os-p5-p3-c3 fourier 1 2.005 2 180.0 # c206 SS AUE=1.1482 RMSE=1.4324 TorType=3 dihedral_coeff @dihedral:os-p5-ss-c3 fourier 1 4.467 2 180.0 # c219 SS AUE=0.9050 RMSE=1.1227 TorType=3 dihedral_coeff @dihedral:os-py-ca-ca fourier 1 1.8 2 180.0 # c74 SS AUE=0.8528 RMSE=1.0796 TorType=3 dihedral_coeff @dihedral:os-py-ce-c2 fourier 1 1.767 2 180.0 # c37 SS AUE=0.8275 RMSE=1.0644 TorType=3 dihedral_coeff @dihedral:os-py-ce-c3 fourier 1 4.2 2 180.0 # set1_17 SS AUE=0.9222 RMSE=1.1571 TorType=3 dihedral_coeff @dihedral:os-py-pe-c2 fourier 1 2.567 1 0.0 # c199 SS AUE=0.6931 RMSE=0.8807 TorType=3 dihedral_coeff @dihedral:os-py-py-c3 fourier 1 0.386 2 0.0 # c212 SS AUE=0.6618 RMSE=0.8385 TorType=3 dihedral_coeff @dihedral:os-py-py-os fourier 1 0.387 2 0.0 # c217 SS AUE=0.6636 RMSE=1.0913 TorType=3 dihedral_coeff @dihedral:os-py-sx-c3 fourier 1 0.348 3 0.0 # c220 SS AUE=0.6436 RMSE=0.8137 TorType=3 dihedral_coeff @dihedral:os-py-sy-c3 fourier 2 2.86 2 0.0 0.38 1 0.0 # c221 GA AUE=1.1694 RMSE=1.4143 TorType=3 dihedral_coeff @dihedral:p3-c3-p3-hp fourier 1 0.215 3 0.0 # t19 SS AUE=1.0811 RMSE=1.2418 TorType=3 dihedral_coeff @dihedral:s-c-c3-c fourier 1 0.332 2 180.0 # t10 SS AUE=0.9021 RMSE=1.2368 TorType=3 dihedral_coeff @dihedral:sh-c3-c3-n fourier 1 0.21 3 0.0 # p4 SS AUE=1.1296 RMSE=1.3941 TorType=3 dihedral_coeff @dihedral:sh-c3-sh-hs fourier 1 0.083 3 0.0 # t22 SS AUE=0.4554 RMSE=0.5406 TorType=3 dihedral_coeff @dihedral:ss-c3-ss-c3 fourier 1 0.497 3 0.0 # t23 SS AUE=0.5714 RMSE=0.8553 TorType=3 dihedral_coeff @dihedral:c3-c3-ca-ca fourier 1 0.245 2 180.0 # m15,m17 SS AUE=0.2499 RMSE=0.3414 TorType=3 dihedral_coeff @dihedral:c3-c3-c-o fourier 3 0.03 2 180.0 0.55 3 180.0 0.74 1 0.0 # sialic1,t37,t41 GA AUE=0.7374 RMSE=0.9897 TorType=3 dihedral_coeff @dihedral:c3-c3-os-c3 fourier 3 0.91 3 0.0 1.0 2 0.0 0.0 1 0.0 # lactose1,ccoc GA AUE=1.5236 RMSE=2.4206 TorType=3 dihedral_coeff @dihedral:ca-ca-c-o fourier 1 0.5225 2 180.0 # phcooh,t36a SS AUE=0.2702 RMSE=0.3317 TorType=3 dihedral_coeff @dihedral:o-c-c3-c fourier 2 1.36 1 0.0 0.18 3 180.0 # t6,t7,t8 GA AUE=0.3790 RMSE=0.4991 TorType=3 dihedral_coeff @dihedral:os-c3-c-o fourier 3 0.63 2 180.0 1.0 3 180.0 0.08 1 0.0 # iduronic2,t39,t40 GA AUE=1.0545 RMSE=1.4852 TorType=3 dihedral_coeff @dihedral:c2-ce-cs-c3 fourier 1 2.18 2 0.0 # set2_2 SS AUE=0.8412 RMSE=1.0280 TorType=3 dihedral_coeff @dihedral:c2-ce-c-c3 fourier 1 2.97 2 0.0 # c2 SS AUE=0.5377 RMSE=0.6518 TorType=3 dihedral_coeff @dihedral:c2-ce-ce-c2 fourier 1 0.5 2 180.0 # c232,t3 SS AUE=0.7154 RMSE=0.9564 TorType=3 dihedral_coeff @dihedral:c2-n-c-c3 fourier 1 0.77 1 180.0 # set3_1 SS AUE=1.1124 RMSE=1.4578 TorType=3 dihedral_coeff @dihedral:c2-n-cs-c3 fourier 1 2.833 2 180.0 # set3_27 SS AUE=0.3805 RMSE=0.4661 TorType=3 dihedral_coeff @dihedral:c2-ne-c-c3 fourier 1 2.08 1 180.0 # c6 SS AUE=0.4876 RMSE=0.8222 TorType=3 dihedral_coeff @dihedral:c2-ne-cs-c3 fourier 1 4.67 1 180.0 # set2_6 SS AUE=1.2531 RMSE=1.5945 TorType=3 dihedral_coeff @dihedral:c2-pe-c-c3 fourier 1 1.75 1 180.0 # c14 SS AUE=1.0447 RMSE=1.2490 TorType=3 dihedral_coeff @dihedral:c2-pe-cs-c3 fourier 1 2.96 1 180.0 # set2_14 SS AUE=0.8598 RMSE=1.0604 TorType=3 dihedral_coeff @dihedral:c3-cs-cs-c3 fourier 1 0.455 2 180.0 # set3_23 SS AUE=0.7278 RMSE=1.0389 TorType=3 dihedral_coeff @dihedral:c3-c-c-c3 fourier 1 0.512 2 180.0 # c1 SS AUE=0.2443 RMSE=0.3313 TorType=3 dihedral_coeff @dihedral:c3-c-cs-c3 fourier 1 0.8 2 180.0 # set2_1 SS AUE=1.0068 RMSE=1.3922 TorType=3 dihedral_coeff @dihedral:c3-c-n-ca fourier 2 0.75 2 180.0 0.5 3 0.0 # c10 GA AUE=1.0418 RMSE=1.1578 TorType=3 dihedral_coeff @dihedral:c3-cs-n-ca fourier 1 3.913 2 180.0 # set2_10 SS AUE=1.3234 RMSE=1.7703 TorType=3 dihedral_coeff @dihedral:c3-n7-c3-c3 fourier 2 0.02 3 180.0 0.05 2 0.0 # m13 GA AUE=0.3404 RMSE=0.4405 TorType=3 dihedral_coeff @dihedral:c3-n3-c3-c3 fourier 2 0.58 3 0.0 0.28 2 180.0 # m14 GA AUE=0.4298 RMSE=0.5205 TorType=3 dihedral_coeff @dihedral:c3-n-cs-c3 fourier 2 2.0 2 180.0 2.31 1 0.0 # set2_7 GA AUE=0.7571 RMSE=0.9582 TorType=3 dihedral_coeff @dihedral:c3-nu-ca-ca fourier 1 0.55 2 180.0 # c67 SS AUE=0.5825 RMSE=0.8345 TorType=3 dihedral_coeff @dihedral:c3-nh-ca-ca fourier 1 0.733 2 180.0 # c64 SS AUE=0.6264 RMSE=0.7797 TorType=3 dihedral_coeff @dihedral:c3-os-cs-c3 fourier 3 0.12 1 0.0 3.47 2 180.0 0.73 3 0.0 # set2_13 GA AUE=0.2180 RMSE=0.2948 TorType=3 dihedral_coeff @dihedral:c3-p3-c-c3 fourier 1 1.538 2 180.0 # c15 SS AUE=0.3737 RMSE=0.4391 TorType=3 dihedral_coeff @dihedral:c3-p3-cs-c3 fourier 1 2.05 2 180.0 # set2_15 SS AUE=0.4669 RMSE=0.6407 TorType=3 dihedral_coeff @dihedral:c3-ss-c-c3 fourier 1 2.1 2 180.0 # c19 SS AUE=0.9147 RMSE=1.1012 TorType=3 dihedral_coeff @dihedral:c3-ss-cs-c3 fourier 1 3.585 2 180.0 # set2_19 SS AUE=0.3546 RMSE=0.4561 TorType=3 dihedral_coeff @dihedral:c3-sx-c-c3 fourier 2 0.95 2 0.0 1.46 1 180.0 # c20 GA AUE=1.4077 RMSE=1.8160 TorType=3 dihedral_coeff @dihedral:c3-sx-cs-c3 fourier 2 0.0 2 180.0 0.82 1 180.0 # set2_20 GA AUE=1.3014 RMSE=1.5331 TorType=3 dihedral_coeff @dihedral:c3-sy-cs-c3 fourier 1 0.167 2 0.0 # set2_21 SS AUE=0.4320 RMSE=0.5527 TorType=3 dihedral_coeff @dihedral:c3-sy-c-c3 fourier 1 0.833 2 0.0 # c21 SS AUE=1.1437 RMSE=1.4496 TorType=3 dihedral_coeff @dihedral:ca-ca-c-c3 fourier 1 0.552 2 180.0 # c4 SS AUE=0.2254 RMSE=0.3313 TorType=3 dihedral_coeff @dihedral:ca-ca-cs-c3 fourier 1 0.63 2 180.0 # set2_4 SS AUE=0.2690 RMSE=0.3277 TorType=3 dihedral_coeff @dihedral:c-c3-c3-c3 fourier 1 0.1 3 0.0 # p15,p21 SS AUE=0.6594 RMSE=0.8092 TorType=3 dihedral_coeff @dihedral:c-n-cs-c3 fourier 1 0.57 2 0.0 # set2_5 SS AUE=1.0844 RMSE=1.5574 TorType=3 dihedral_coeff @dihedral:c-n-c-c3 fourier 2 0.0 2 180.0 1.72 1 180.0 # set3_28 GA AUE=1.6503 RMSE=2.2241 TorType=3 dihedral_coeff @dihedral:hc-c3-c-c3 fourier 1 0.0 2 0.0 # c3 SS AUE=0.0845 RMSE=0.1001 TorType=3 dihedral_coeff @dihedral:hc-c3-cs-c3 fourier 1 0.665 2 0.0 # set2_3 SS AUE=0.5619 RMSE=0.7242 TorType=3 dihedral_coeff @dihedral:hn-n4-c-c3 fourier 2 1.025 2 180.0 0.365 4 180.0 # c8 GA AUE=0.2852 RMSE=0.3192 TorType=3 dihedral_coeff @dihedral:hn-n4-cs-c3 fourier 2 0.95 2 180.0 0.745 4 0.0 # set2_8 GA AUE=0.7027 RMSE=0.8556 TorType=3 dihedral_coeff @dihedral:ho-oh-c-c3 fourier 1 1.78 2 180.0 # c12 SS AUE=0.3293 RMSE=0.3814 TorType=3 dihedral_coeff @dihedral:ho-oh-cs-c3 fourier 1 2.92 2 180.0 # set2_12 SS AUE=0.3286 RMSE=0.4081 TorType=3 dihedral_coeff @dihedral:hs-sh-cs-c3 fourier 2 2.69 2 180.0 1.39 1 180.0 # set2_18 GA AUE=0.2516 RMSE=0.2978 TorType=3 dihedral_coeff @dihedral:o-n-c-c3 fourier 1 0.37 2 180.0 # c11 SS AUE=0.3392 RMSE=0.4173 TorType=3 dihedral_coeff @dihedral:o-n-cs-c3 fourier 1 0.52 2 0.0 # set2_11 SS AUE=0.2859 RMSE=0.3263 TorType=3 dihedral_coeff @dihedral:o-p5-c3-p5 fourier 2 2.59 2 180.0 3.17 1 0.0 # t20 GA AUE=1.4330 RMSE=1.6847 TorType=3 dihedral_coeff @dihedral:os-py-c-c3 fourier 1 2.37 2 0.0 # c17 SS AUE=1.1966 RMSE=1.4736 TorType=3 dihedral_coeff @dihedral:os-py-cs-c3 fourier 1 0.5 2 0.0 # set2_17 SS AUE=0.8458 RMSE=1.0943 TorType=3 } # (end of dihedral_coeffs) write_once("Data Dihedrals By Type") { @dihedral:X-c-c-X @atom:* @atom:c @atom:c @atom:* @dihedral:X-c-c1-X @atom:* @atom:c @atom:c1 @atom:* @dihedral:X-c-cg-X @atom:* @atom:c @atom:cg @atom:* @dihedral:X-c-ch-X @atom:* @atom:c @atom:ch @atom:* @dihedral:X-c-c2-X @atom:* @atom:c @atom:c2 @atom:* @dihedral:X-c-cu-X @atom:* @atom:c @atom:cu @atom:* @dihedral:X-c-cv-X @atom:* @atom:c @atom:cv @atom:* @dihedral:X-c-ce-X @atom:* @atom:c @atom:ce @atom:* @dihedral:X-c-cf-X @atom:* @atom:c @atom:cf @atom:* @dihedral:X-c-c3-X @atom:* @atom:c @atom:c3 @atom:* @dihedral:X-c-cx-X @atom:* @atom:c @atom:cx @atom:* @dihedral:X-c-cy-X @atom:* @atom:c @atom:cy @atom:* @dihedral:X-c-ca-X @atom:* @atom:c @atom:ca @atom:* @dihedral:X-c-cc-X @atom:* @atom:c @atom:cc @atom:* @dihedral:X-c-cd-X @atom:* @atom:c @atom:cd @atom:* @dihedral:X-c-n-X @atom:* @atom:c @atom:n @atom:* @dihedral:X-c-n2-X @atom:* @atom:c @atom:n2 @atom:* @dihedral:X-c-nc-X @atom:* @atom:c @atom:nc @atom:* @dihedral:X-c-nd-X @atom:* @atom:c @atom:nd @atom:* @dihedral:X-c-ne-X @atom:* @atom:c @atom:ne @atom:* @dihedral:X-c-nf-X @atom:* @atom:c @atom:nf @atom:* @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:* @dihedral:X-c-no-X @atom:* @atom:c @atom:no @atom:* @dihedral:X-c-oh-X @atom:* @atom:c @atom:oh @atom:* @dihedral:X-c-os-X @atom:* @atom:c @atom:os @atom:* @dihedral:X-c-p2-X @atom:* @atom:c @atom:p2 @atom:* @dihedral:X-c-pc-X @atom:* @atom:c @atom:pc @atom:* @dihedral:X-c-pd-X @atom:* @atom:c @atom:pd 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@atom:ca @atom:nh @atom:sy @atom:ca @dihedral:ca-os-c-o @atom:ca @atom:os @atom:c @atom:o @dihedral:c-c3-c3-n @atom:c @atom:c3 @atom:c3 @atom:n @dihedral:c-c3-n-c @atom:c @atom:c3 @atom:n @atom:c @dihedral:cc-na-c2-c2 @atom:cc @atom:na @atom:c2 @atom:c2 @dihedral:cc-na-c2-c3 @atom:cc @atom:na @atom:c2 @atom:c3 @dihedral:cc-na-ca-ca @atom:cc @atom:na @atom:ca @atom:ca @dihedral:cc-na-na-cd @atom:cc @atom:na @atom:na @atom:cd @dihedral:cc-na-nh-c2 @atom:cc @atom:na @atom:nh @atom:c2 @dihedral:cc-n-c-c3 @atom:cc @atom:n @atom:c @atom:c3 @dihedral:cd-cc-c3-c3 @atom:cd @atom:cc @atom:c3 @atom:c3 @dihedral:cc-cd-c3-c3 @atom:cc @atom:cd @atom:c3 @atom:c3 @dihedral:cd-na-c3-na @atom:cd @atom:na @atom:c3 @atom:na @dihedral:c-n-c2-c3 @atom:c @atom:n @atom:c2 @atom:c3 @dihedral:c-n-c3-n @atom:c @atom:n @atom:c3 @atom:n @dihedral:c-n-ca-ca @atom:c @atom:n @atom:ca @atom:ca @dihedral:c-n-n-c @atom:c @atom:n @atom:n @atom:c @dihedral:c-n-nh-c2 @atom:c @atom:n @atom:nh @atom:c2 @dihedral:c-os-c-c3 @atom:c @atom:os @atom:c @atom:c3 @dihedral:cz-nh-c3-c3 @atom:cz @atom:nh @atom:c3 @atom:c3 @dihedral:h1-c3-n2-c2 @atom:h1 @atom:c3 @atom:n2 @atom:c2 @dihedral:h1-c3-n3-c3 @atom:h1 @atom:c3 @atom:n3 @atom:c3 @dihedral:h1-c3-na-cc @atom:h1 @atom:c3 @atom:na @atom:cc @dihedral:h1-c3-n-c @atom:h1 @atom:c3 @atom:n @atom:c @dihedral:h1-c3-nh-ca @atom:h1 @atom:c3 @atom:nh @atom:ca @dihedral:h1-c3-no-o @atom:h1 @atom:c3 @atom:no @atom:o @dihedral:h1-c3-os-p5 @atom:h1 @atom:c3 @atom:os @atom:p5 @dihedral:hc-c3-c2-c3 @atom:hc @atom:c3 @atom:c2 @atom:c3 @dihedral:hc-c3-c3-i @atom:hc @atom:c3 @atom:c3 @atom:i @dihedral:hc-c3-c3-n3 @atom:hc @atom:c3 @atom:c3 @atom:n3 @dihedral:hc-c3-ca-ca @atom:hc @atom:c3 @atom:ca @atom:ca @dihedral:hc-c3-p2-c2 @atom:hc @atom:c3 @atom:p2 @atom:c2 @dihedral:hc-c3-p3-c3 @atom:hc @atom:c3 @atom:p3 @atom:c3 @dihedral:hc-c3-p4-c3 @atom:hc @atom:c3 @atom:p4 @atom:c3 @dihedral:hn-n3-c3-c3 @atom:hn @atom:n3 @atom:c3 @atom:c3 @dihedral:hn-n4-c2-c2 @atom:hn @atom:n4 @atom:c2 @atom:c2 @dihedral:hn-n4-c2-c3 @atom:hn @atom:n4 @atom:c2 @atom:c3 @dihedral:hn-n4-c3-hx @atom:hn @atom:n4 @atom:c3 @atom:hx @dihedral:hn-n4-n2-c2 @atom:hn @atom:n4 @atom:n2 @atom:c2 @dihedral:hn-n4-n3-c3 @atom:hn @atom:n4 @atom:n3 @atom:c3 @dihedral:hn-n4-na-cd @atom:hn @atom:n4 @atom:na @atom:cd @dihedral:hn-n4-n-c @atom:hn @atom:n4 @atom:n @atom:c @dihedral:hn-n4-nh-c2 @atom:hn @atom:n4 @atom:nh @atom:c2 @dihedral:hn-nh-na-cd @atom:hn @atom:nh @atom:na @atom:cd @dihedral:ho-oh-c2-c2 @atom:ho @atom:oh @atom:c2 @atom:c2 @dihedral:ho-oh-c2-c3 @atom:ho @atom:oh @atom:c2 @atom:c3 @dihedral:ho-oh-c3-h1 @atom:ho @atom:oh @atom:c3 @atom:h1 @dihedral:ho-oh-ca-ca @atom:ho @atom:oh @atom:ca @atom:ca @dihedral:ho-oh-n2-c2 @atom:ho @atom:oh @atom:n2 @atom:c2 @dihedral:ho-oh-n3-c3 @atom:ho @atom:oh @atom:n3 @atom:c3 @dihedral:ho-oh-n4-c3 @atom:ho @atom:oh @atom:n4 @atom:c3 @dihedral:ho-oh-na-cc @atom:ho @atom:oh @atom:na @atom:cc @dihedral:ho-oh-nh-c2 @atom:ho @atom:oh @atom:nh @atom:c2 @dihedral:ho-oh-no-o @atom:ho @atom:oh @atom:no @atom:o @dihedral:ho-oh-oh-ho @atom:ho @atom:oh @atom:oh @atom:ho @dihedral:ho-oh-p2-c2 @atom:ho @atom:oh @atom:p2 @atom:c2 @dihedral:ho-oh-p4-c3 @atom:ho @atom:oh @atom:p4 @atom:c3 @dihedral:ho-oh-p5-o @atom:ho @atom:oh @atom:p5 @atom:o @dihedral:hs-sh-c2-c2 @atom:hs @atom:sh @atom:c2 @atom:c2 @dihedral:hs-sh-c2-c3 @atom:hs @atom:sh @atom:c2 @atom:c3 @dihedral:hs-sh-c3-h1 @atom:hs @atom:sh @atom:c3 @atom:h1 @dihedral:hs-sh-ca-ca @atom:hs @atom:sh @atom:ca @atom:ca @dihedral:hs-sh-n2-c2 @atom:hs @atom:sh @atom:n2 @atom:c2 @dihedral:hs-sh-n3-c3 @atom:hs @atom:sh @atom:n3 @atom:c3 @dihedral:hs-sh-n4-c3 @atom:hs @atom:sh @atom:n4 @atom:c3 @dihedral:hs-sh-na-cc @atom:hs @atom:sh @atom:na @atom:cc @dihedral:hs-sh-nh-c2 @atom:hs @atom:sh @atom:nh @atom:c2 @dihedral:hs-sh-no-o @atom:hs @atom:sh @atom:no @atom:o @dihedral:hs-sh-oh-ho @atom:hs @atom:sh @atom:oh @atom:ho @dihedral:hs-sh-os-c3 @atom:hs @atom:sh @atom:os @atom:c3 @dihedral:hs-sh-p2-c2 @atom:hs @atom:sh @atom:p2 @atom:c2 @dihedral:hs-sh-p3-c3 @atom:hs @atom:sh @atom:p3 @atom:c3 @dihedral:hs-sh-p4-c3 @atom:hs @atom:sh @atom:p4 @atom:c3 @dihedral:hs-sh-p5-os @atom:hs @atom:sh @atom:p5 @atom:os @dihedral:hs-sh-sh-hs @atom:hs @atom:sh @atom:sh @atom:hs @dihedral:n2-c2-c3-c2 @atom:n2 @atom:c2 @atom:c3 @atom:c2 @dihedral:n3-c3-c3-c3 @atom:n3 @atom:c3 @atom:c3 @atom:c3 @dihedral:n3-c3-c3-ca @atom:n3 @atom:c3 @atom:c3 @atom:ca @dihedral:n3-c3-n3-hn @atom:n3 @atom:c3 @atom:n3 @atom:hn @dihedral:n4-c3-c3-c3 @atom:n4 @atom:c3 @atom:c3 @atom:c3 @dihedral:n4-c3-n4-hn @atom:n4 @atom:c3 @atom:n4 @atom:hn @dihedral:n-c3-c3-c3 @atom:n @atom:c3 @atom:c3 @atom:c3 @dihedral:nh-c3-c3-c3 @atom:nh @atom:c3 @atom:c3 @atom:c3 @dihedral:o-c-c3-c3 @atom:o @atom:c @atom:c3 @atom:c3 @dihedral:oh-c3-c3-c3 @atom:oh @atom:c3 @atom:c3 @atom:c3 @dihedral:oh-c3-c3-c @atom:oh @atom:c3 @atom:c3 @atom:c @dihedral:oh-c3-c3-n @atom:oh @atom:c3 @atom:c3 @atom:n @dihedral:oh-c3-oh-ho @atom:oh @atom:c3 @atom:oh @atom:ho @dihedral:o-no-c2-c2 @atom:o @atom:no @atom:c2 @atom:c2 @dihedral:o-no-c2-c3 @atom:o @atom:no @atom:c2 @atom:c3 @dihedral:o-no-c3-no @atom:o @atom:no @atom:c3 @atom:no @dihedral:o-no-ca-ca @atom:o @atom:no @atom:ca @atom:ca @dihedral:o-no-cd-cc @atom:o @atom:no @atom:cd @atom:cc @dihedral:o-no-n2-c2 @atom:o @atom:no @atom:n2 @atom:c2 @dihedral:o-no-n3-c3 @atom:o @atom:no @atom:n3 @atom:c3 @dihedral:o-no-n4-c3 @atom:o @atom:no @atom:n4 @atom:c3 @dihedral:o-no-na-cc @atom:o @atom:no @atom:na @atom:cc @dihedral:o-no-nh-c2 @atom:o @atom:no @atom:nh @atom:c2 @dihedral:o-no-no-o @atom:o @atom:no @atom:no @atom:o @dihedral:o-no-p2-c2 @atom:o @atom:no @atom:p2 @atom:c2 @dihedral:o-no-p4-c3 @atom:o @atom:no @atom:p4 @atom:c3 @dihedral:o-py-ne-c2 @atom:o @atom:py @atom:ne @atom:c2 @dihedral:o-s4-c3-s4 @atom:o @atom:s4 @atom:c3 @atom:s4 @dihedral:o-s6-c3-s6 @atom:o @atom:s6 @atom:c3 @atom:s6 @dihedral:os-c-c3-c @atom:os @atom:c @atom:c3 @atom:c @dihedral:os-p3-os-c3 @atom:os @atom:p3 @atom:os @atom:c3 @dihedral:os-p5-n3-c3 @atom:os @atom:p5 @atom:n3 @atom:c3 @dihedral:os-p5-n4-c3 @atom:os @atom:p5 @atom:n4 @atom:c3 @dihedral:os-p5-na-cc @atom:os @atom:p5 @atom:na @atom:cc @dihedral:os-p5-nh-c2 @atom:os @atom:p5 @atom:nh @atom:c2 @dihedral:os-p5-no-o @atom:os @atom:p5 @atom:no @atom:o @dihedral:os-p5-p3-c3 @atom:os @atom:p5 @atom:p3 @atom:c3 @dihedral:os-p5-ss-c3 @atom:os @atom:p5 @atom:ss @atom:c3 @dihedral:os-py-ca-ca @atom:os @atom:py @atom:ca @atom:ca @dihedral:os-py-ce-c2 @atom:os @atom:py @atom:ce @atom:c2 @dihedral:os-py-ce-c3 @atom:os @atom:py @atom:ce @atom:c3 @dihedral:os-py-pe-c2 @atom:os @atom:py @atom:pe @atom:c2 @dihedral:os-py-py-c3 @atom:os @atom:py @atom:py @atom:c3 @dihedral:os-py-py-os @atom:os @atom:py @atom:py @atom:os @dihedral:os-py-sx-c3 @atom:os @atom:py @atom:sx @atom:c3 @dihedral:os-py-sy-c3 @atom:os @atom:py @atom:sy @atom:c3 @dihedral:p3-c3-p3-hp @atom:p3 @atom:c3 @atom:p3 @atom:hp @dihedral:s-c-c3-c @atom:s @atom:c @atom:c3 @atom:c @dihedral:sh-c3-c3-n @atom:sh @atom:c3 @atom:c3 @atom:n @dihedral:sh-c3-sh-hs @atom:sh @atom:c3 @atom:sh @atom:hs @dihedral:ss-c3-ss-c3 @atom:ss @atom:c3 @atom:ss @atom:c3 @dihedral:c3-c3-ca-ca @atom:c3 @atom:c3 @atom:ca @atom:ca @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 @dihedral:ca-ca-c-o @atom:ca @atom:ca @atom:c @atom:o @dihedral:o-c-c3-c @atom:o @atom:c @atom:c3 @atom:c @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o @dihedral:c2-ce-cs-c3 @atom:c2 @atom:ce @atom:cs @atom:c3 @dihedral:c2-ce-c-c3 @atom:c2 @atom:ce @atom:c @atom:c3 @dihedral:c2-ce-ce-c2 @atom:c2 @atom:ce @atom:ce @atom:c2 @dihedral:c2-n-c-c3 @atom:c2 @atom:n @atom:c @atom:c3 @dihedral:c2-n-cs-c3 @atom:c2 @atom:n @atom:cs @atom:c3 @dihedral:c2-ne-c-c3 @atom:c2 @atom:ne @atom:c @atom:c3 @dihedral:c2-ne-cs-c3 @atom:c2 @atom:ne @atom:cs @atom:c3 @dihedral:c2-pe-c-c3 @atom:c2 @atom:pe @atom:c @atom:c3 @dihedral:c2-pe-cs-c3 @atom:c2 @atom:pe @atom:cs @atom:c3 @dihedral:c3-cs-cs-c3 @atom:c3 @atom:cs @atom:cs @atom:c3 @dihedral:c3-c-c-c3 @atom:c3 @atom:c @atom:c @atom:c3 @dihedral:c3-c-cs-c3 @atom:c3 @atom:c @atom:cs @atom:c3 @dihedral:c3-c-n-ca @atom:c3 @atom:c @atom:n @atom:ca @dihedral:c3-cs-n-ca @atom:c3 @atom:cs @atom:n @atom:ca @dihedral:c3-n7-c3-c3 @atom:c3 @atom:n7 @atom:c3 @atom:c3 @dihedral:c3-n3-c3-c3 @atom:c3 @atom:n3 @atom:c3 @atom:c3 @dihedral:c3-n-cs-c3 @atom:c3 @atom:n @atom:cs @atom:c3 @dihedral:c3-nu-ca-ca @atom:c3 @atom:nu @atom:ca @atom:ca @dihedral:c3-nh-ca-ca @atom:c3 @atom:nh @atom:ca @atom:ca @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3 @dihedral:c3-p3-c-c3 @atom:c3 @atom:p3 @atom:c @atom:c3 @dihedral:c3-p3-cs-c3 @atom:c3 @atom:p3 @atom:cs @atom:c3 @dihedral:c3-ss-c-c3 @atom:c3 @atom:ss @atom:c @atom:c3 @dihedral:c3-ss-cs-c3 @atom:c3 @atom:ss @atom:cs @atom:c3 @dihedral:c3-sx-c-c3 @atom:c3 @atom:sx @atom:c @atom:c3 @dihedral:c3-sx-cs-c3 @atom:c3 @atom:sx @atom:cs @atom:c3 @dihedral:c3-sy-cs-c3 @atom:c3 @atom:sy @atom:cs @atom:c3 @dihedral:c3-sy-c-c3 @atom:c3 @atom:sy @atom:c @atom:c3 @dihedral:ca-ca-c-c3 @atom:ca @atom:ca @atom:c @atom:c3 @dihedral:ca-ca-cs-c3 @atom:ca @atom:ca @atom:cs @atom:c3 @dihedral:c-c3-c3-c3 @atom:c @atom:c3 @atom:c3 @atom:c3 @dihedral:c-n-cs-c3 @atom:c @atom:n @atom:cs @atom:c3 @dihedral:c-n-c-c3 @atom:c @atom:n @atom:c @atom:c3 @dihedral:hc-c3-c-c3 @atom:hc @atom:c3 @atom:c @atom:c3 @dihedral:hc-c3-cs-c3 @atom:hc @atom:c3 @atom:cs @atom:c3 @dihedral:hn-n4-c-c3 @atom:hn @atom:n4 @atom:c @atom:c3 @dihedral:hn-n4-cs-c3 @atom:hn @atom:n4 @atom:cs @atom:c3 @dihedral:ho-oh-c-c3 @atom:ho @atom:oh @atom:c @atom:c3 @dihedral:ho-oh-cs-c3 @atom:ho @atom:oh @atom:cs @atom:c3 @dihedral:hs-sh-cs-c3 @atom:hs @atom:sh @atom:cs @atom:c3 @dihedral:o-n-c-c3 @atom:o @atom:n @atom:c @atom:c3 @dihedral:o-n-cs-c3 @atom:o @atom:n @atom:cs @atom:c3 @dihedral:o-p5-c3-p5 @atom:o @atom:p5 @atom:c3 @atom:p5 @dihedral:os-py-c-c3 @atom:os @atom:py @atom:c @atom:c3 @dihedral:os-py-cs-c3 @atom:os @atom:py @atom:cs @atom:c3 } # (end of Dihedrals By Type) write_once("In Settings") { improper_coeff @improper:X-X-c-o cvff 10.5 -1 2 # JCC,7,(1986),230 improper_coeff @improper:X-o-c-o cvff 1.1 -1 2 # JCC,7,(1986),230 improper_coeff @improper:X-X-ca-ha cvff 1.1 -1 2 # bsd.on C6H6 nmodes improper_coeff @improper:X-X-n-hn cvff 1.1 -1 2 # JCC,7,(1986),230 improper_coeff @improper:X-X-n2-hn cvff 1.1 -1 2 # JCC,7,(1986),230 improper_coeff @improper:X-X-na-hn cvff 1.1 -1 2 # JCC,7,(1986),230 improper_coeff @improper:X-c3-n-c3 cvff 1.1 -1 2 # JCC,7,(1986),230 improper_coeff @improper:X-n2-ca-n2 cvff 10.5 -1 2 # JCC,7,(1986),230 improper_coeff @improper:c-c2-c2-c3 cvff 1.1 -1 2 # dac guess, 9/94 improper_coeff @improper:c-ca-ca-c3 cvff 1.1 -1 2 # dac guess, 9/94 improper_coeff @improper:c-c3-n-hn cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:c-c3-n-o cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:c2-c2-na-c3 cvff 1.1 -1 2 improper_coeff @improper:c2-c-c2-c3 cvff 1.1 -1 2 improper_coeff @improper:c2-c3-c2-hc cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:c2-c3-ca-hc cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:c2-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:c3-o-c-oh cvff 1.1 -1 2 improper_coeff @improper:c3-c2-c2-n2 cvff 1.1 -1 2 improper_coeff @improper:c3-c2-c2-na cvff 1.1 -1 2 improper_coeff @improper:c3-ca-ca-n2 cvff 1.1 -1 2 improper_coeff @improper:c3-ca-ca-na cvff 1.1 -1 2 improper_coeff @improper:ca-ca-ca-c2 cvff 1.1 -1 2 improper_coeff @improper:ca-ca-ca-c3 cvff 1.1 -1 2 improper_coeff @improper:ca-ca-ca-f cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:ca-ca-ca-cl cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:ca-ca-ca-br cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:ca-ca-ca-i cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:ca-ca-c-oh cvff 1.1 -1 2 # (not used in tyr!) improper_coeff @improper:ca-ca-na-c3 cvff 1.1 -1 2 improper_coeff @improper:ca-c-ca-c3 cvff 1.1 -1 2 improper_coeff @improper:ca-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:ca-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 improper_coeff @improper:hc-o-c-oh cvff 1.1 -1 2 # Junmei et al.1999 improper_coeff @improper:hc-o-c-os cvff 1.1 -1 2 improper_coeff @improper:n2-c2-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 improper_coeff @improper:n2-ca-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 improper_coeff @improper:na-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 } # (end of improper_coeffs) write_once("Data Impropers By Type (gaff_imp.py)") { @improper:X-X-c-o @atom:* @atom:* @atom:c @atom:o @improper:X-o-c-o @atom:* @atom:o @atom:c @atom:o @improper:X-X-ca-ha @atom:* @atom:* @atom:ca @atom:ha @improper:X-X-n-hn @atom:* @atom:* @atom:n @atom:hn @improper:X-X-n2-hn @atom:* @atom:* @atom:n2 @atom:hn @improper:X-X-na-hn @atom:* @atom:* @atom:na @atom:hn @improper:X-c3-n-c3 @atom:* @atom:c3 @atom:n @atom:c3 @improper:X-n2-ca-n2 @atom:* @atom:n2 @atom:ca @atom:n2 @improper:c-c2-c2-c3 @atom:c @atom:c2 @atom:c2 @atom:c3 @improper:c-ca-ca-c3 @atom:c @atom:ca @atom:ca @atom:c3 @improper:c-c3-n-hn @atom:c @atom:c3 @atom:n @atom:hn @improper:c-c3-n-o @atom:c @atom:c3 @atom:n @atom:o @improper:c2-c2-na-c3 @atom:c2 @atom:c2 @atom:na @atom:c3 @improper:c2-c-c2-c3 @atom:c2 @atom:c @atom:c2 @atom:c3 @improper:c2-c3-c2-hc @atom:c2 @atom:c3 @atom:c2 @atom:hc @improper:c2-c3-ca-hc @atom:c2 @atom:c3 @atom:ca @atom:hc @improper:c2-hc-c-o @atom:c2 @atom:hc @atom:c @atom:o @improper:c3-o-c-oh @atom:c3 @atom:o @atom:c @atom:oh @improper:c3-c2-c2-n2 @atom:c3 @atom:c2 @atom:c2 @atom:n2 @improper:c3-c2-c2-na @atom:c3 @atom:c2 @atom:c2 @atom:na @improper:c3-ca-ca-n2 @atom:c3 @atom:ca @atom:ca @atom:n2 @improper:c3-ca-ca-na @atom:c3 @atom:ca @atom:ca @atom:na @improper:ca-ca-ca-c2 @atom:ca @atom:ca @atom:ca @atom:c2 @improper:ca-ca-ca-c3 @atom:ca @atom:ca @atom:ca @atom:c3 @improper:ca-ca-ca-f @atom:ca @atom:ca @atom:ca @atom:f @improper:ca-ca-ca-cl @atom:ca @atom:ca @atom:ca @atom:cl @improper:ca-ca-ca-br @atom:ca @atom:ca @atom:ca @atom:br @improper:ca-ca-ca-i @atom:ca @atom:ca @atom:ca @atom:i @improper:ca-ca-c-oh @atom:ca @atom:ca @atom:c @atom:oh @improper:ca-ca-na-c3 @atom:ca @atom:ca @atom:na @atom:c3 @improper:ca-c-ca-c3 @atom:ca @atom:c @atom:ca @atom:c3 @improper:ca-hc-c-o @atom:ca @atom:hc @atom:c @atom:o @improper:ca-n2-ca-n2 @atom:ca @atom:n2 @atom:ca @atom:n2 @improper:hc-o-c-oh @atom:hc @atom:o @atom:c @atom:oh @improper:hc-o-c-os @atom:hc @atom:o @atom:c @atom:os @improper:n2-c2-ca-n2 @atom:n2 @atom:c2 @atom:ca @atom:n2 @improper:n2-ca-ca-n2 @atom:n2 @atom:ca @atom:ca @atom:n2 @improper:na-n2-ca-n2 @atom:na @atom:n2 @atom:ca @atom:n2 } # (end of Impropers By Type) write_once("In Init") { # Default styles and settings for AMBER based force-fields: units real atom_style full bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid fourier improper_style hybrid cvff pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 kspace_style pppm 0.0001 # NOTE: If you do not want to use long-range coulombic forces, # comment out the two lines above and uncomment this line: # pair_style hybrid lj/charmm/coul/charmm 9.0 10.0 pair_modify mix arithmetic special_bonds amber } } # GAFF2 moltemplate-2.22.4/moltemplate/force_fields/graphene.lt000066400000000000000000000053371505070741300232370ustar00rootroot00000000000000##################################################################### # NOTE: This is a hexagonal unit cell. The crystals you make from it # will be hexagonal. Some users prefer to work with rectangular crystals. # There is a rectangular version of the graphene unit cell containing 4 atoms # stored in a file named "graphene_rectangular.lt" located in this directory. ##################################################################### # The minimal unit cell for graphene is hexagonal and contains only 2 atoms: # (which I arbitrarily named "c1" and "c2") Graphene { # atomID molID atomType charge x y z write("Data Atoms") { $atom:c1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0000 $atom:c2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0000 } # Now define the "C" atom type write_once("Data Masses") { @atom:C 12.0 } write_once("In Settings") { # i j epsilon sigma pair_coeff @atom:C @atom:C lj/cut/coul/long 0.068443 3.407 # The Lennard-Jones parameters above were chosen to realistically model # the interaction between graphene and water # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, # Chem Phys Lett, 348:187 (2001) # NOTE: If you want to simulate movement of the carbon atoms, then you must # choose a more appropriate force field for the carbon atoms, such as # AIREBO or Tersoff. You can do this by editing the "pair_coeff" above. # (The paper by C.F. Cornwell, C.R. Welch, J. Chem. Phys. (2011), Vol 134, # demonstrates how to use the AIREBO potential in LAMMPS.) # Define a group consisting of only carbon atoms in graphene molecules group Cgraphene type @atom:C } write_once("In Init") { # -- Default styles (used in this file for graphene carbon) -- units real atom_style full #(full enables you to to add other molecules later) pair_style hybrid lj/cut/coul/long 10.0 } } # Graphene # This is a 2-dimensional hexagonal unit cell. The unit vectors are: # # (2.4595121467478, 0, 0) # (1.2297560733739, 2.13, 0) # # You can create a sheet of single-layer graphene this way: # # small_crystal = new Graphene [3].move(2.45951214, 0, 0) # [3].move(1.229756, 2.13, 0) # # For thicker sheets, follow the instructions in the "graphite.lt" file. # # Note: The length of each carbon-carbon bond is currently 1.42 Angstroms. # To increase it to 1.422 Angstroms, uncomment the following line: # # Graphene.scale(1.0014084507042254) # 1.0014084507042254 = 1.422 / 1.42 # # You will have to change the unit cell lattice vectors (see above) accordingly moltemplate-2.22.4/moltemplate/force_fields/graphene_rectangular.lt000066400000000000000000000053631505070741300256250ustar00rootroot00000000000000# This is a rectangular-shaped unit cell for graphene containing 4 atoms. # # (Note: The minimal unit cell for graphine is hexagonal and contains only # 2 atoms. But hexagonal unit cells are not always easy to work with. # So this rectangular version was included for convenience.) # # The size and shape of this rectangular unit cell are described # in comments below, near the end of this file. Graphene { # atomID molID atomType charge x y z write("Data Atoms") { $atom:c1 $mol:... @atom:C 0.0 -0.61487803668695 -1.420 0.0000 $atom:c2 $mol:... @atom:C 0.0 0.61487803668695 -0.710 0.0000 $atom:c3 $mol:... @atom:C 0.0 0.61487803668695 0.710 0.0000 $atom:c4 $mol:... @atom:C 0.0 -0.61487803668695 1.420 0.0000 } # Now define the "C" atom type write_once("Data Masses") { @atom:C 12.0 } write_once("In Settings") { # i j epsilon sigma pair_coeff @atom:C @atom:C lj/cut/coul/long 0.068443 3.407 # The Lennard-Jones parameters above were chosen to realistically model # the interaction between graphene and water # R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, # Chem Phys Lett, 348:187 (2001) # NOTE: If you want to simulate movement of the carbon atoms, then you must # choose a more appropriate force field for the carbon atoms, such as # AIREBO or Tersoff. You can do this by editing the "pair_coeff" above. # (The paper by C.F. Cornwell, C.R. Welch, J. Chem. Phys. (2011), Vol 134, # demonstrates how to use the AIREBO potential in LAMMPS.) # Define a group consisting of only carbon atoms in graphene molecules group Cgraphene type @atom:C } write_once("In Init") { # -- Default styles (used in this file for graphene carbon) -- units real atom_style full #(full enables you to to add other molecules later) pair_style hybrid lj/cut/coul/long 10.0 } } # Graphene # This is a 2-dimensional rectangular unit cell. The unit vectors are: # # (2.4595121467478, 0, 0) # (0, 4.26, 0) # # You can create a sheet of single-layer graphene this way: # # import "graphene_rectangular.lt" # # small_crystal = new Graphene [5].move(2.45951214, 0, 0) # [3].move(0, 4.26, 0) # # # For thicker sheets, follow the instructions in the "graphite.lt" file. # # Note: The length of each carbon-carbon bond is currently 1.42 Angstroms. # To increase it to 1.422 Angstroms, uncomment the following line: # # Graphene.scale(1.0014084507042254) # 1.0014084507042254 = 1.422 / 1.42 # # You will have to change the unit cell lattice vectors (see above) accordingly moltemplate-2.22.4/moltemplate/force_fields/graphite.lt000066400000000000000000000044041505070741300232430ustar00rootroot00000000000000import "graphene.lt" # defines "Graphene" # ------------ Graphite ----------- # # Note: For graphite: sheets stacked in the Z direction are separated by a # distance of 3.35 Angstroms, and shifted in an alternating +/-Y direction # by a distance of d (1.42 Angstroms). To add additional graphene layers # you could use: # sheet2 = new Graphene [10].move(2.4595121467478,0,0) # [10].move(1.2297560733739,2.13,0) # sheet2[*][*].move(0, 1.42, 3.35) # sheet3 = new Graphene [10].move(2.4595121467478,0,0) # [10].move(1.2297560733739,2.13,0) # sheet3[*][*].move(0, -1.42, 6.70) # etc... # # This should work fine. # However, to build a thick sheet of graphite, it may be less trouble # to use a 4-atom unit cell which includes two graphene layers. # Here is one way to do that: Graphite inherits Graphene { # This allows us to access access the "@atom:C" carbon atom type # whose properties are defined in the "Graphene" object (see "graphene.lt"). # That atom is NOT globally defined. It belongs to the "Graphene" object. # This is one way to access it. Alternately, you could redefine it here # atomID molID atomType charge x y z write("Data Atoms") { $atom:C1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0 $atom:C2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0 $atom:C3 $mol:... @atom:C 0.0 -0.61487803668695 1.065 3.35 $atom:C4 $mol:... @atom:C 0.0 0.61487803668695 1.775 3.35 } # Note: The first two lines in the "Data Atoms" section override the positions # of the $atom:C1 and $atom:C2 atoms previously defined in "Graphene" # (which this object inherits). This is okay. } # Graphite # This is a 3-dimensional hexagonal unit cell. 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""" """ """ ""E[?9q#3hzP7Ĩyv%ޟ|ǰYVvA+/7/ص;S:N#80}9&惎 }eh#cZؚ>e24e1髊3IV%fjϼz>Px18gV1>x%L #kOO#s}/qa0ud;Om[`X]-zORls8s=2+4v7i"!P" "*3ry:^WZGSCH{^AʾsxF1fMZcO[\Y+L,Q 'UqfOWOITHȎy?zWGA :<\OrOVH0-B 3g7=˦xەBV5|~NCShC] fxsO-< -wZzWt55㠯̻Y4W wpz,NMfJꤣ(E4Qk#Umwݎќ; -4d""p_-si+ђOWS~,5 I5+ kQu%2 b-#]d/bVUn~}>*0K(x.=;u;fiZTc)`-"qqCOQofZ0Μ&{> CH -KO (Q9- ͍N{c93ޢZfG+Pw)f1ʵ75y}UwRPRҕ6e[+('Q#I3[9-'H'}UA(|rIݩW%Ա/,P 1HָK]`G[;uQ[?(گD",PXxq߅%Y:=Uxasbxԁ[,gSaD^>Pag>$ `TKu0܍-\@#JN9SF~]&b=pqFBimslE6{-7z5uM +%t&:{Ii,&lTcpqR{jsP8+Z+jds^$*r*|#kJt4t|U{DžHtֱ|KcpYn[k_$D,;O -֚`G #!ywԞ~`v;CZ.!ԁ%}c2-}2vr,&m*SҠlQH&3TKD}`.uQQRdYܓYd&WnRT|/ۜ_KMdu9 k>iOv~qO}ɸ`9n|:Gby 8t6\!:G `){Nzn#-<YYb9u[ĥw8O|>Ϊj׻i,Y1kcShy tl<@h]fu PO䞒 iup'cIv"Bў큷is3]Ics];=/'Ǒ~ZSkjD] ڞVN  G"Gs h\EYQqyj],sKԕpW/;n _!eXu|vEs T6y:sI-.pAOm:}5l`c-s΢u*٫SF\F]NysN}nM0H?Z_S$ٵ[n~%ebQiZKpA;s&U[C \4q psq,dT4ztMdqVSH>AЀ}>I[%ei{T8VgUUϊ;RW5;e/89;u7`u\cn3#(ǥ> ){&uS=x'@/hs2 Za$38E = kZ9$Xi&6YomM?t!ue=p)U5kc28=ZF芽IkMoV4l e+H..yzF?L])u< pU""Ax2j-9$T8^0kрא8 `xnMACk5`kjd-xrG+kVۤ.r5t5Fe68DM{3ھ2ԯm0.v's/ދ=UUOYM3.5T#d?FTn:4soYAQ7T;#cz8.hS|G䫲K$gm7⵲s}ts> %=LN,ZX8pCTMkZL|S;ʒlXf.tK0x:Pyt{XƴqԒtQ6ฅnY;tuPQ?~ϩ8v+MK\~϶ p/쿫s/J=EFTOruD6MJ0{t--UK\{S%{w#fc 6GpցUm"79O5Vkx-q=̠a3ϠYt5;2!wFppQX58`VѕwD{O4W>$5>`ƹV5|ŷjF,l9I׿>,Iq{8I*]5]VbW=du:f1IzNz4#!l雽MASkҿz:ȝ;Ú+M(?2=j)E:e=QZ#w1F2J欠tVf$+ٴo}ֹ.RJ r꧚XѺEˋrWzNݫV>I&hD͉=+~[+Gje=ʠf:GSgC |nꄣ'w)i*` FE1?oVۏ7i$ K#UQkKa)YٲwI!q>F.DᬹKU=9jh 呵SArLii?@8_7i2y&VJwft55>v lsiS|Ը=<;G +2M`,cjbA[-lg7O4]+='KCI,ˤy k@UA8G'lZ)6\G""" ""BXо$l I@io002@ֲHgY<ٍbF RXfJRSᣂ;ǵ!DgUt SӌFNxV<ԯ7NSj!D&Vv|71iRrL|FA{y%CgIW T:)F9iA˙i&zO:ll_L1eDoZ[|.'ܨ}MV@%M=Z\Z䬯 2"$^(u5κA)==wrIk亿 ;s-id'>Eq): noD`%$qGVրpX}mZrClm554- kO$O%fV%y=J9˸DEq""" """ ""]fYi3$>qs+*K ktˮ4ڷ԰LtZi12G%;#Fd>`H ~;[XY|fIm>Gu]D@DDD@DDD@DDD@DDD@moltemplate-2.22.4/moltemplate/force_fields/loplsaa.lt000066400000000000000000000427301505070741300230770ustar00rootroot00000000000000############################################################################ ## Extra OPLSAA parameters and atom types for long hydrocarbon chains from: ## LOPLS2012 Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4),1459 ## LOPLS2015 Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 ## CREDIT: Sebastian Echeverri, Andrew Jewett (file format conversion) ############################################################################ ## WARNING: This file was generated by hand (see below). ## Please double-check that the properties of the atom types you have ## selected agree with the original LOPLS papers from 2012 and 2015. ## And please let me know if you see any errors. ## -Andrew 2024-12-02 ############################################################################ import "oplsaa2024.lt" # Load the original definition of the "OPLSAA" object # We will augment the definition of the "OPLSAA" force field below # to include atom types and dihedral interactions from the 2 papers above # (LOPLS2012, LOPLS2015). OPLSAA { # Below we will use lammps "set" command to assign atom charges # by atom type. https://docs.lammps.org/set.html # (Each set command is followed by an atom type description.) write_once("In Charges") { # LOPLS(2012): set type @atom:54L charge -0.222 # C - CT | n-CH3 C: alkanes (LOPLS,2012) set type @atom:57L charge -0.148 # C - CT | CH2 C: alkanes (LOPLS,2012) set type @atom:60LCH3 charge 0.074 # H - HC | CH3 H: alkanes (LOPLS,2012) set type @atom:60LCH2 charge 0.074 # H - HC | CH2 H: alkanes (LOPLS,2012) set type @atom:142L charge -0.16 # C - CM | alkene C (RH-C=) (LOPLS,2012) set type @atom:144L charge 0.16 # H - HC | alkene H (H-C=) (LOPLS,2012) set type @atom:141L charge 0.0 # C - CM | alkene C (R2-C=) (LOPLS,2012) set type @atom:143L charge -0.23 # C - CM | alkene C (H2-C=) (LOPLS,2012) set type @atom:227L charge 0.005 # C - CM | chloroalkene C (ClH-C=) (LOPLS,2012) set type @atom:323L charge -0.07 # C - CM | Uracil C5 (LOPLS,2012) set type @atom:381L charge 0.08 # C - CM | Uracil C6 (LOPLS,2012) set type @atom:337L charge -0.06 # C - CM | Cytosine C5 (LOPLS,2012) set type @atom:338L charge 0.1 # C - CM | Cytosine C6 (LOPLS,2012) set type @atom:381L charge -0.06 # C - CM | CytH+ C5 (LOPLS,2012) set type @atom:382L charge 0.1 # C - CM | CytH+ C6 (LOPLS,2012) set type @atom:397L charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine (LOPLS,2012) set type @atom:399L charge 0.12 # C - CM | chloroalkene C (Cl2-C=) - tentaive (LOPLS,2012) set type @atom:517L charge -0.03 # C - CM | vinyl ether HCOR (LOPLS,2012) set type @atom:518L charge 0.085 # C - CM | vinyl ether RCOR (LOPLS,2012) set type @atom:708L charge -0.344 # C - CM | C in Cl..CH3..Cl- TS (LOPLS,2012) set type @atom:1154L charge -0.25 # C - CM | allene C1 CH2 (LOPLS,2012) set type @atom:1155L charge -0.1 # C - CM | allene C1 CHR (LOPLS,2012) set type @atom:1156L charge 0.05 # C - CM | allene C1 CR2 (LOPLS,2012) # LOPLS(2015): Alcohols set type @atom:154L charge -0.683 # O - OH | O: mono alcohols (LOPLS,2015) set type @atom:155L charge 0.418 # H - HO | H(O): mono alcohols (LOPLS,2015) set type @atom:227L charge -0.7 # O - OH | O: diols "Diol -OH (LOPLS,2015) set type @atom:170L charge 0.435 # H - HO | H(O): diols (LOPLS,2015) set type @atom:171L charge -0.73 # O - OH | O: triols (LOPLS,2015) set type @atom:172L charge 0.465 # H - HO | H(O): triols (LOPLS,2015) set type @atom:777L charge 0.06 # H - HC | propylene carbonate H in CH2 # NOTE: The @atom number for the previous atom might be wrong. # In the old "loplsaa2024.lt" file, @atom:718L is a hydrogen atom described this way: # "Aliphatic hydrogen diols and triols (LOPLS,2015)" # But the corresponding atom in the old "oplsaa2008.lt" file was described this way: # "Propylene Carbonate CH2" # ...which corresponds to @atom:777 in the new "oplsaa2024.lt" file (from 2023). # Anyway, please use caution if selecting this atom type. -Andrew 2024-12-02 # LOPLS(2015): Esters # For the next 3 lines, I might have selected the wrong @atom: numbers: # Use caution if selecting these atom types. -Andrew 2024-12-02 set type @atom:465L charge 0.75 # C - C | AA C: esters - for R on C=O, use - (LOPLS,2015) set type @atom:466L charge -0.55 # O - O | AA =O: esters ketone params (see 280-282 from oplsaa2024.lt) - (LOPLS,2015) set type @atom:467L charge -0.45 # O - OS | AA -OR: ester - (LOPLS,2015)" } #(end of atom partial charges) write_once("Data Masses") { @atom:54L 12.011 @atom:57L 12.011 @atom:60LCH3 1.008 @atom:60LCH2 1.008 @atom:142L 12.011 @atom:144L 1.008 @atom:141L 12.011 @atom:143L 12.011 @atom:154L 15.999 @atom:155L 1.008 @atom:169L 15.999 @atom:170L 1.008 @atom:171L 15.999 @atom:172L 1.008 @atom:227L 12.011 @atom:323L 12.011 @atom:324L 12.011 @atom:337L 12.011 @atom:338L 12.011 @atom:381L 12.011 @atom:382L 12.011 @atom:397L 12.011 @atom:399L 12.011 @atom:465L 12.011 @atom:466L 15.999 @atom:467L 15.999 @atom:517L 12.011 @atom:518L 12.011 @atom:708L 12.011 @atom:777L 1.008 @atom:1154L 12.011 @atom:1155L 12.011 @atom:1156L 12.011 } #(end of atom masses) # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- # Each type of atom has a separate ID used for looking up bond parameters # and a separate ID for looking up 3-body angle interaction parameters # and a separate ID for looking up 4-body dihedral interaction parameters # and a separate ID for looking up 4-body improper interaction parameters # The complete @atom type name includes ALL of these ID numbers. There's # no need to force the end-user to type the complete name of each atom. # The "replace" command used below informs moltemplate that the short # @atom names we have been using above are equivalent to the complete # @atom names used below: replace{ @atom:54L @atom:54L_bCT_aCT_dCTL_iCT } replace{ @atom:57L @atom:57L_bCT_aCT_dCTL_iCT } replace{ @atom:60LCH3 @atom:60LCH3_bHC_aHC_dHC_iHC } replace{ @atom:60LCH2 @atom:60LCH2_bHC_aHC_dHC_iHC } replace{ @atom:142L @atom:142L_bCM_aCM_dCML_iCM } replace{ @atom:144L @atom:144L_bHC_aHC_dHC_iHC } replace{ @atom:141L @atom:141L_bCM_aCM_dCML_iCM } replace{ @atom:143L @atom:143L_bCM_aCM_dCML_iCM } replace{ @atom:154L @atom:154L_bOH_aOH_dOHL_iOH } replace{ @atom:155L @atom:155L_bHO_aHO_dHOL_iHO } replace{ @atom:169L @atom:169L_bOH_aOH_dOHL_iOH } replace{ @atom:170L @atom:170L_bHO_aHO_dHOL_iHO } replace{ @atom:171L @atom:171L_bOH_aOH_dOHL_iOH } replace{ @atom:172L @atom:172L_bHO_aHO_dHOL_iHO } replace{ @atom:227L @atom:227L_bCM_aCM_dCML_iCM } replace{ @atom:323L @atom:323L_bCM_aCM_dCML_iCM } replace{ @atom:324L @atom:324L_bCM_aCM_dCML_iCM } replace{ @atom:337L @atom:337L_bCM_aCM_dCML_iCM } replace{ @atom:338L @atom:338L_bCM_aCM_dCML_iCM } replace{ @atom:381L @atom:381L_bCM_aCM_dCML_iCM } replace{ @atom:382L @atom:382L_bCM_aCM_dCML_iCM } replace{ @atom:397L @atom:397L_bCM_aCM_dCML_iCM } replace{ @atom:399L @atom:399L_bCM_aCM_dCML_iCM } replace{ @atom:465L @atom:465L_bC~_aC~_dC~L_iC~ } replace{ @atom:466L @atom:466L_bO~_aO~_dO~L_iO~ } replace{ @atom:467L @atom:467L_bOS_aOS_dOSL_iOS } replace{ @atom:517L @atom:517L_bCM_aCM_dCML_iCM } replace{ @atom:518L @atom:518L_bCM_aCM_dCML_iCM } replace{ @atom:708L @atom:708L_bCM_aCM_dCML_iCM } replace{ @atom:777L @atom:777L_bHC_aHC_dHC_iHC } replace{ @atom:1154L @atom:1154L_bCM_aCM_dCML_iCM } replace{ @atom:1155L @atom:1155L_bCM_aCM_dCML_iCM } replace{ @atom:1156L @atom:1156L_bCM_aCM_dCML_iCM } # --------------- Non-Bonded interactions: --------------------- # https://docs.lammps.org/pair_lj_cut_coul.html # Syntax: # pair_coeff AtomType1 AtomType2 parameters... write_once("In Settings") { pair_coeff @atom:54L_bCT_aCT_dCTL_iCT @atom:54L_bCT_aCT_dCTL_iCT 0.066 3.5 pair_coeff @atom:57L_bCT_aCT_dCTL_iCT @atom:57L_bCT_aCT_dCTL_iCT 0.066 3.5 pair_coeff @atom:60LCH3_bHC_aHC_dHC_iHC @atom:60LCH3_bHC_aHC_dHC_iHC 0.03 2.5 pair_coeff @atom:60LCH2_bHC_aHC_dHC_iHC @atom:60LCH2_bHC_aHC_dHC_iHC 0.026290630975 2.5 pair_coeff @atom:142L_bCM_aCM_dCML_iCM @atom:142L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:144L_bHC_aHC_dHC_iHC @atom:144L_bHC_aHC_dHC_iHC 0.03 2.42 pair_coeff @atom:141L_bCM_aCM_dCML_iCM @atom:141L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:143L_bCM_aCM_dCML_iCM @atom:143L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:154L_bOH_aOH_dOHL_iOH @atom:154L_bOH_aOH_dOHL_iOH 0.17 3.12 pair_coeff @atom:155L_bHO_aHO_dHOL_iHO @atom:155L_bHO_aHO_dHOL_iHO 0.0 0.0 pair_coeff @atom:169L_bOH_aOH_dOHL_iOH @atom:169L_bOH_aOH_dOHL_iOH 0.17 3.07 pair_coeff @atom:170L_bHO_aHO_dHOL_iHO @atom:170L_bHO_aHO_dHOL_iHO 0.0 0.0 pair_coeff @atom:171L_bOH_aOH_dOHL_iOH @atom:171L_bOH_aOH_dOHL_iOH 0.17 3.07 pair_coeff @atom:172L_bHO_aHO_dHOL_iHO @atom:172L_bHO_aHO_dHOL_iHO 0.0 0.0 pair_coeff @atom:227L_bCM_aCM_dCML_iCM @atom:227L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:323L_bCM_aCM_dCML_iCM @atom:323L_bCM_aCM_dCML_iCM 0.08 3.5 pair_coeff @atom:324L_bCM_aCM_dCML_iCM @atom:324L_bCM_aCM_dCML_iCM 0.08 3.5 pair_coeff @atom:337L_bCM_aCM_dCML_iCM @atom:337L_bCM_aCM_dCML_iCM 0.08 3.5 pair_coeff @atom:338L_bCM_aCM_dCML_iCM @atom:338L_bCM_aCM_dCML_iCM 0.08 3.5 pair_coeff @atom:381L_bCM_aCM_dCML_iCM @atom:381L_bCM_aCM_dCML_iCM 0.08 3.5 pair_coeff @atom:382L_bCM_aCM_dCML_iCM @atom:382L_bCM_aCM_dCML_iCM 0.08 3.5 pair_coeff @atom:397L_bCM_aCM_dCML_iCM @atom:397L_bCM_aCM_dCML_iCM 0.08 3.5 pair_coeff @atom:399L_bCM_aCM_dCML_iCM @atom:399L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:465L_bC~_aC~_dC~L_iC~ @atom:465L_bC~_aC~_dC~L_iC~ 0.105 3.1875 pair_coeff @atom:466L_bO~_aO~_dO~L_iO~ @atom:466L_bO~_aO~_dO~L_iO~ 0.168 3.108 pair_coeff @atom:467L_bOS_aOS_dOSL_iOS @atom:467L_bOS_aOS_dOSL_iOS 0.17 2.55 pair_coeff @atom:517L_bCM_aCM_dCML_iCM @atom:517L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:518L_bCM_aCM_dCML_iCM @atom:518L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:708L_bCM_aCM_dCML_iCM @atom:708L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:777L_bHC_aHC_dHC_iHC @atom:777L_bHC_aHC_dHC_iHC 0.015 2.42 pair_coeff @atom:1154L_bCM_aCM_dCML_iCM @atom:1154L_bCM_aCM_dCML_iCM 0.086 3.3 pair_coeff @atom:1155L_bCM_aCM_dCML_iCM @atom:1155L_bCM_aCM_dCML_iCM 0.086 3.3 pair_coeff @atom:1156L_bCM_aCM_dCML_iCM @atom:1156L_bCM_aCM_dCML_iCM 0.086 3.3 } #(end of pair_coeffs) # ----------- Dihedral Interactions: ------------ # https://docs.lammps.org/dihedral_opls.html # Syntax: # dihedral_coeff DihedralTypeName parameters... write_once("In Settings") { dihedral_coeff @dihedral:CTL_CTL_CTL_CTL 0.6446926386 -0.2143420172 0.1782194073 0.0 dihedral_coeff @dihedral:€€_CML_CML_€€ 0.0 12.2502629063 0.0 0.0 dihedral_coeff @dihedral:CML_CML_CTL_CTL -0.8050121893 0.3218905354 -0.1032768881 0.0 dihedral_coeff @dihedral:CTL_CTL_CTL_CML 0.4821902486 0.1343683078 0.1777461759 0.0 dihedral_coeff @dihedral:HC_CT_OHL_HOL 0.00962596 -0.0145554 0.381091 0.0 dihedral_coeff @dihedral:HC_CT_CT_OHL 0.0143774 0.033021 0.26687 0.0 dihedral_coeff @dihedral:CT_CT_OHL_HOL -0.675785 -0.0160421 0.373199 0.0 dihedral_coeff @dihedral:CT_CT_CT_OHL 1.31261 -0.266307 0.637867 0.0 dihedral_coeff @dihedral:OHL_CT_CT_OHL 2.69106 -0.849706 0.725731 0.0 dihedral_coeff @dihedral:CT_C~L_OSL_CT 3.11923 5.73771 0.0 0.0 dihedral_coeff @dihedral:CT_OSL_C~L_O~L 0.0 5.73772 0.0 0.0 dihedral_coeff @dihedral:HC_CT_C~L_OSL -0.00742471 0.00217734 0.111803 0.0 dihedral_coeff @dihedral:C~L_OSL_CT_CT -1.7354 -1.24844 0.623897 0.0 dihedral_coeff @dihedral:HC_CT_CT_OSL 0.0113337 0.0236209 0.429747 0.0 dihedral_coeff @dihedral:CT_CT_C~L_OSL 0.884988 -0.626905 -0.493344 0.0 dihedral_coeff @dihedral:CT_CT_C~L_O~L -0.276019 1.23685 -0.670745 0.0 dihedral_coeff @dihedral:C~L_CT_CT_HC -0.0021152 0.0173542 -0.295208 0.0 dihedral_coeff @dihedral:C~L_CT_CT_CT -2.30738 -0.627326 0.621951 0.0 dihedral_coeff @dihedral:CT_CT_CT_OSL 2.25871 -1.02408 1.0071 0.0 dihedral_coeff @dihedral:OSL_CT_CT_OSL 4.66787 -2.62698 1.3248 0.0 dihedral_coeff @dihedral:OHL_CT_CT_OSL 5.03208 -2.37742 1.23809 0.0 } #(end of dihedral_coeffs) # Rules for creating dihedral interactions according to atom type: # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 # (* = wildcard) write_once("Data Dihedrals By Type") { @dihedral:CTL_CTL_CTL_CTL @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @dihedral:€€_CML_CML_€€ @atom:* @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCML*_i* @atom:* @dihedral:CML_CML_CTL_CTL @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @dihedral:CTL_CTL_CTL_CML @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCML*_i* @dihedral:HC_CT_OHL_HOL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dHOL*_i* @dihedral:HC_CT_CT_OHL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @dihedral:CT_CT_OHL_HOL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dHOL*_i* @dihedral:CT_CT_CT_OHL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @dihedral:OHL_CT_CT_OHL @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @dihedral:CT_C~L_OSL_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_OSL_C~L_O~L @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dO~L*_i* @dihedral:HC_CT_C~L_OSL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dOSL*_i* @dihedral:C~L_OSL_CT_CT @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_CT_OSL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* @dihedral:CT_CT_C~L_OSL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dOSL*_i* @dihedral:CT_CT_C~L_O~L @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dO~L*_i* @dihedral:C~L_CT_CT_HC @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C~L_CT_CT_CT @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_CT_OSL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* @dihedral:OSL_CT_CT_OSL @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* @dihedral:OHL_CT_CT_OSL @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* } #(end of dihedrals by type) write_once("WARNING_PLEASE_USE_loplsaa2024.lt_INSTEAD.TXT") { Both the "loplsaa.lt" and "oplsaa.lt" files are being deprecated and will be removed soon. So in the future, please use "import loplsaa2024.lt" and "import oplsaa2024.lt" (instead of "import loplsaa.lt" and "import oplsaa.lt") in all of your .lt files. Why? All future versions of the OPLSAA and LOPLS force fields will be given unique file names (eg "oplsaa2008.lt", "oplsaa2024.lt"). This will protect users from future changes in the @atom type numbers (which vary according to the version). This affects the LOPLSAA force field too, since it shares some of the same @atom type names with OPLSAA. } } # OPLSAA # OPTIONAL: # Generate a file ("log.cite.loplsaa") containing # a couple papers describing the LOPLS force field. write_once("log.cite.loplsaa") { If you use any atom types from the "loplsaa2024.lt" file whose description (in the "In Charges" section) contains "LOPLS,2012", here is the relevant paper: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4),1459 https://doi.org/10.1021/ct200908r If you use any atom types from the "loplsaa2024.lt" file whose description (in the "In Charges" section) contains "LOPLS,2015", here is the relevant paper: Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 https://doi.org/10.1021/acs.jpcb.5b08569 } ############################################################################ ## WARNING ## This file was originally created to work with the old (2008) version of ## of the "oplsaa2024.lt" file (now called "oplsaa2008.lt"). ## To make it work with the latest version of "oplsaa2024.lt" (from 2023), ## I looked up every atom type from the previous version of "loplsaa2024.lt" ## (now called "loplsaa2008.lt"), and tried to find the corresponding atom type ## in the new "oplsaa2024.lt" file. For most atoms, it was easy to guess, ## but there were a few atoms I was not certain about (which I indicated). ## Since I did this manually, it's possible that mistakes were made. ## Please be careful using this file. -Andrew 2024-12-02 ############################################################################moltemplate-2.22.4/moltemplate/force_fields/loplsaa2008.lt000066400000000000000000000410431505070741300234050ustar00rootroot00000000000000############################################################################ ## Extra OPLSAA parameters and atom types for long hydrocarbon chains from: ## LOPLS2012 Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4),1459 ## LOPLS2015 Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 ## CREDIT: Sebastian Echeverri, Andrew Jewett (file format conversion) ############################################################################ # This file was generated automatically using: # tinkerparm2lt.py -name OPLSAA -file loplsaa_ext.prm -dihedral-style opls -zeropad 3 # (...and edited extensively by hand afterwards) import "oplsaa2008.lt" # Load the original definition of the "OPLSAA" object # We will augment the definition of the "OPLSAA" force field below # to include atom types and dihedral interactions from the 2 papers above # (LOPLS2012, LOPLS2015). OPLSAA { # Below we will use lammps "set" command to assign atom charges # by atom type. https://docs.lammps.org/set.html # (Each set command is followed by an atom type description.) write_once("In Charges") { # LOPLS(2012): set type @atom:80L charge -0.222 # "Alkane CH3- (LOPLS,2012 CT_CH3)" set type @atom:81L charge -0.148 # "Alkane -CH2- (LOPLS,2012 CT_CH2)" set type @atom:85LCH3 charge 0.074 # "Alkane H-C CH3 (LOPLS,2012 HC_CH3)" set type @atom:85LCH2 charge 0.074 # "Alkane H-C CH2 (LOPLS,2012 HC_CH2)" set type @atom:87L charge -0.16 # "Alkene RH-C= (LOPLS,2012 CM_CH)" set type @atom:89L charge 0.16 # "Alkene H-C= (LOPLS,2012 HC_CH)" set type @atom:86L charge 0.0 # "Alkene R2-C= (LOPLS,2012)" set type @atom:88L charge -0.23 # "Alkene H2-C= (LOPLS,2012)" set type @atom:169L charge 0.005 # "Chloroalkene Cl-CH= (LOPLS,2012)" set type @atom:266L charge -0.07 # "Uracil & Thymine C5 (LOPLS,2012)" set type @atom:267L charge 0.08 # "Uracil & Thymine C6 (LOPLS,2012)" set type @atom:280L charge -0.06 # "Cytosine C5 (LOPLS,2012)" set type @atom:281L charge 0.1 # "Cytosine C6 (LOPLS,2012)" set type @atom:324L charge -0.06 # "CytosineH+ C5 (LOPLS,2012)" set type @atom:325L charge 0.1 # "CytosineH+ C6 (LOPLS,2012)" set type @atom:340L charge 0.18 # "Trifluorothymine CF3- (LOPLS,2012)" set type @atom:342L charge 0.12 # "Chloroalkene Cl2-C= (LOPLS,2012)" set type @atom:458L charge -0.03 # "Vinyl Ether =CH-OR (LOPLS,2012)" set type @atom:459L charge 0.085 # "Vinyl Ether =CR-OR (LOPLS,2012)" set type @atom:649L charge -0.344 # "Cl..CH3..Cl- Sn2 TS (LOPLS,2012)" set type @atom:900L charge -0.25 # "Allene/Ketene H2C=C=X (LOPLS,2012)" set type @atom:901L charge -0.1 # "Allene/Ketene HRC=C=X (LOPLS,2012)" set type @atom:902L charge 0.05 # "Allene/Ketene R2C=C=X (LOPLS,2012)" # LOPLS(2015): Alcohols set type @atom:96L charge -0.683 # "Alcohol -OH (LOPLS,2015)" set type @atom:97L charge 0.418 # "Alcohol -OH (LOPLS,2015)" set type @atom:111L charge -0.7 # "Diol -OH (LOPLS,2015)" set type @atom:112L charge 0.435 # "Diol -OH (LOPLS,2015)" set type @atom:113L charge -0.73 # "Triol -OH (LOPLS,2015)" set type @atom:114L charge 0.465 # "Triol -OH (LOPLS,2015)" set type @atom:718L charge 0.06 # "Aliphatic hydrogen diols and triols (LOPLS,2015)" # commenting out the next line which appeared in earlier versions... #set type @atom:118L charge 0.06 # "Aliphatic hydrogen monoalcohols (LOPLS,2015)" # ...because 118L is compatible with 118 from the original "oplsaa2008.lt" # file. So you can use @atom:118 instead. # LOPLS(2015): Esters set type @atom:406L charge 0.75 # "Ester -COOR carbonyl carbon (LOPLS,2015)" set type @atom:407L charge -0.55 # "Ester C=O carbonyl oxygen (LOPLS,2015) set type @atom:408L charge -0.45 # "Ester COR alkoxy oxygen (LOPLS,2015)" # commenting out these lines which appeared in earlier versions... #set type @atom:81LL charge 0.19 # "Ester COR alkoxy carbon (LOPLS,2015)" #set type @atom:718LL charge 0.03 # "α-methoxy hydrogen (LOPLS,2015)" # ...because 81LL and 718LL are compatible with 431 and 718, respectively, # from the original "oplsaa2008.lt" file. So you can use @atom:431 instead # of @atom:81LL, and @atom:718 instead of @atom:718LL } #(end of atom partial charges) write_once("Data Masses") { @atom:80L 12.011 # 80L @atom:81L 12.011 # 81L @atom:85LCH3 1.008 # 85LCH3 @atom:85LCH2 1.008 # 85LCH2 @atom:87L 12.011 # 87L @atom:89L 1.008 # 89L @atom:86L 12.011 # 86L @atom:88L 12.011 # 88L @atom:96L 15.999 # 96L @atom:97L 1.008 # 97L @atom:111L 15.999 # 111L @atom:112L 1.008 # 112L @atom:113L 15.999 # 113L @atom:114L 1.008 # 114L @atom:169L 12.011 # 169L @atom:266L 12.011 # 266L @atom:267L 12.011 # 267L @atom:280L 12.011 # 280L @atom:281L 12.011 # 281L @atom:324L 12.011 # 324L @atom:325L 12.011 # 325L @atom:340L 12.011 # 340L @atom:342L 12.011 # 342L @atom:406L 12.011 # 406L @atom:407L 15.999 # 407L @atom:408L 15.999 # 408L @atom:458L 12.011 # 458L @atom:459L 12.011 # 459L @atom:649L 12.011 # 649L @atom:718L 1.008 # 718L @atom:900L 12.011 # 900L @atom:901L 12.011 # 901L @atom:902L 12.011 # 902L } #(end of atom masses) # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- # Each type of atom has a separate ID used for looking up bond parameters # and a separate ID for looking up 3-body angle interaction parameters # and a separate ID for looking up 4-body dihedral interaction parameters # and a separate ID for looking up 4-body improper interaction parameters # The complete @atom type name includes ALL of these ID numbers. There's # no need to force the end-user to type the complete name of each atom. # The "replace" command used below informs moltemplate that the short # @atom names we have been using above are equivalent to the complete # @atom names used below: replace{ @atom:80L @atom:80L_b013_a013_d013L_i013 } replace{ @atom:81L @atom:81L_b013_a013_d013L_i013 } replace{ @atom:85LCH3 @atom:85LCH3_b046_a046_d046_i046 } replace{ @atom:85LCH2 @atom:85LCH2_b046_a046_d046_i046 } replace{ @atom:87L @atom:87L_b047_a047_d047L_i047 } replace{ @atom:89L @atom:89L_b046_a046_d046_i046 } replace{ @atom:86L @atom:86L_b047_a047_d047L_i047 } replace{ @atom:88L @atom:88L_b047_a047_d047L_i047 } replace{ @atom:96L @atom:96L_b005_a005_d005L_i005 } replace{ @atom:97L @atom:97L_b007_a007_d007L_i007 } replace{ @atom:111L @atom:111L_b005_a005_d005L_i005 } replace{ @atom:112L @atom:112L_b007_a007_d007L_i007 } replace{ @atom:113L @atom:113L_b005_a005_d005L_i005 } replace{ @atom:114L @atom:114L_b007_a007_d007L_i007 } replace{ @atom:169L @atom:169L_b047_a047_d047L_i047 } replace{ @atom:266L @atom:266L_b047_a047_d047L_i047 } replace{ @atom:267L @atom:267L_b047_a047_d047L_i047 } replace{ @atom:280L @atom:280L_b047_a047_d047L_i047 } replace{ @atom:281L @atom:281L_b047_a047_d047L_i047 } replace{ @atom:324L @atom:324L_b047_a047_d047L_i047 } replace{ @atom:325L @atom:325L_b047_a047_d047L_i047 } replace{ @atom:340L @atom:340L_b047_a047_d047L_i047 } replace{ @atom:342L @atom:342L_b047_a047_d047L_i047 } replace{ @atom:406L @atom:406L_b003_a003_d003L_i003 } replace{ @atom:407L @atom:407L_b004_a004_d004L_i004 } replace{ @atom:408L @atom:408L_b020_a020_d020L_i020 } replace{ @atom:458L @atom:458L_b047_a047_d047L_i047 } replace{ @atom:459L @atom:459L_b047_a047_d047L_i047 } replace{ @atom:649L @atom:649L_b047_a047_d047L_i047 } replace{ @atom:718L @atom:718L_b046_a046_d046_i046 } replace{ @atom:900L @atom:900L_b047_a047_d047L_i047 } replace{ @atom:901L @atom:901L_b047_a047_d047L_i047 } replace{ @atom:902L @atom:902L_b047_a047_d047L_i047 } # --------------- Non-Bonded interactions: --------------------- # https://docs.lammps.org/pair_lj_cut_coul.html # Syntax: # pair_coeff AtomType1 AtomType2 parameters... write_once("In Settings") { pair_coeff @atom:80L_b013_a013_d013L_i013 @atom:80L_b013_a013_d013L_i013 0.066 3.5 pair_coeff @atom:81L_b013_a013_d013L_i013 @atom:81L_b013_a013_d013L_i013 0.066 3.5 pair_coeff @atom:85LCH3_b046_a046_d046_i046 @atom:85LCH3_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:85LCH2_b046_a046_d046_i046 @atom:85LCH2_b046_a046_d046_i046 0.026290630975 2.5 pair_coeff @atom:87L_b047_a047_d047L_i047 @atom:87L_b047_a047_d047L_i047 0.076 3.55 pair_coeff @atom:89L_b046_a046_d046_i046 @atom:89L_b046_a046_d046_i046 0.03 2.42 pair_coeff @atom:86L_b047_a047_d047L_i047 @atom:86L_b047_a047_d047L_i047 0.076 3.55 pair_coeff @atom:88L_b047_a047_d047L_i047 @atom:88L_b047_a047_d047L_i047 0.076 3.55 pair_coeff @atom:96L_b005_a005_d005L_i005 @atom:96L_b005_a005_d005L_i005 0.17 3.12 pair_coeff @atom:97L_b007_a007_d007L_i007 @atom:97L_b007_a007_d007L_i007 0.0 0.0 pair_coeff @atom:111L_b005_a005_d005L_i005 @atom:111L_b005_a005_d005L_i005 0.17 3.07 pair_coeff @atom:112L_b007_a007_d007L_i007 @atom:112L_b007_a007_d007L_i007 0.0 0.0 pair_coeff @atom:113L_b005_a005_d005L_i005 @atom:113L_b005_a005_d005L_i005 0.17 3.07 pair_coeff @atom:114L_b007_a007_d007L_i007 @atom:114L_b007_a007_d007L_i007 0.0 0.0 pair_coeff @atom:169L_b047_a047_d047L_i047 @atom:169L_b047_a047_d047L_i047 0.076 3.55 pair_coeff @atom:266L_b047_a047_d047L_i047 @atom:266L_b047_a047_d047L_i047 0.08 3.5 pair_coeff @atom:267L_b047_a047_d047L_i047 @atom:267L_b047_a047_d047L_i047 0.08 3.5 pair_coeff @atom:280L_b047_a047_d047L_i047 @atom:280L_b047_a047_d047L_i047 0.08 3.5 pair_coeff @atom:281L_b047_a047_d047L_i047 @atom:281L_b047_a047_d047L_i047 0.08 3.5 pair_coeff @atom:324L_b047_a047_d047L_i047 @atom:324L_b047_a047_d047L_i047 0.08 3.5 pair_coeff @atom:325L_b047_a047_d047L_i047 @atom:325L_b047_a047_d047L_i047 0.08 3.5 pair_coeff @atom:340L_b047_a047_d047L_i047 @atom:340L_b047_a047_d047L_i047 0.08 3.5 pair_coeff @atom:342L_b047_a047_d047L_i047 @atom:342L_b047_a047_d047L_i047 0.076 3.55 pair_coeff @atom:406L_b003_a003_d003L_i003 @atom:406L_b003_a003_d003L_i003 0.105 3.1875 pair_coeff @atom:407L_b004_a004_d004L_i004 @atom:407L_b004_a004_d004L_i004 0.168 3.108 pair_coeff @atom:408L_b020_a020_d020L_i020 @atom:408L_b020_a020_d020L_i020 0.17 2.55 pair_coeff @atom:458L_b047_a047_d047L_i047 @atom:458L_b047_a047_d047L_i047 0.076 3.55 pair_coeff @atom:459L_b047_a047_d047L_i047 @atom:459L_b047_a047_d047L_i047 0.076 3.55 pair_coeff @atom:649L_b047_a047_d047L_i047 @atom:649L_b047_a047_d047L_i047 0.076 3.55 pair_coeff @atom:718L_b046_a046_d046_i046 @atom:718L_b046_a046_d046_i046 0.015 2.42 pair_coeff @atom:900L_b047_a047_d047L_i047 @atom:900L_b047_a047_d047L_i047 0.086 3.3 pair_coeff @atom:901L_b047_a047_d047L_i047 @atom:901L_b047_a047_d047L_i047 0.086 3.3 pair_coeff @atom:902L_b047_a047_d047L_i047 @atom:902L_b047_a047_d047L_i047 0.086 3.3 } #(end of pair_coeffs) # ----------- Dihedral Interactions: ------------ # https://docs.lammps.org/dihedral_opls.html # Syntax: # dihedral_coeff DihedralTypeName parameters... write_once("In Settings") { dihedral_coeff @dihedral:013L_013L_013L_013L 0.6446926386 -0.2143420172 0.1782194073 0.0 dihedral_coeff @dihedral:X_047L_047L_X 0.0 12.2502629063 0.0 0.0 dihedral_coeff @dihedral:047L_047L_013L_013L -0.8050121893 0.3218905354 -0.1032768881 0.0 dihedral_coeff @dihedral:013L_013L_013L_047L 0.4821902486 0.1343683078 0.1777461759 0.0 dihedral_coeff @dihedral:046_013_005L_007L 0.00962596 -0.0145554 0.381091 0.0 dihedral_coeff @dihedral:046_013_013_005L 0.0143774 0.033021 0.26687 0.0 dihedral_coeff @dihedral:013_013_005L_007L -0.675785 -0.0160421 0.373199 0.0 dihedral_coeff @dihedral:013_013_013_005L 1.31261 -0.266307 0.637867 0.0 dihedral_coeff @dihedral:005L_013_013_005L 2.69106 -0.849706 0.725731 0.0 dihedral_coeff @dihedral:013_003L_020L_013 3.11923 5.73771 0.0 0.0 dihedral_coeff @dihedral:013_020L_003L_004L 0.0 5.73772 0.0 0.0 dihedral_coeff @dihedral:046_013_003L_020L -0.00742471 0.00217734 0.111803 0.0 dihedral_coeff @dihedral:003L_020L_013_013 -1.7354 -1.24844 0.623897 0.0 dihedral_coeff @dihedral:046_013_013_020L 0.0113337 0.0236209 0.429747 0.0 dihedral_coeff @dihedral:013_013_003L_020L 0.884988 -0.626905 -0.493344 0.0 dihedral_coeff @dihedral:013_013_003L_004L -0.276019 1.23685 -0.670745 0.0 dihedral_coeff @dihedral:003L_013_013_046 -0.0021152 0.0173542 -0.295208 0.0 dihedral_coeff @dihedral:003L_013_013_013 -2.30738 -0.627326 0.621951 0.0 dihedral_coeff @dihedral:013_013_013_020L 2.25871 -1.02408 1.0071 0.0 dihedral_coeff @dihedral:020L_013_013_020L 4.66787 -2.62698 1.3248 0.0 dihedral_coeff @dihedral:005L_013_013_020L 5.03208 -2.37742 1.23809 0.0 } #(end of dihedral_coeffs) # Rules for creating dihedral interactions according to atom type: # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 # (* = wildcard) write_once("Data Dihedrals By Type") { @dihedral:013L_013L_013L_013L @atom:*_b*_a*_d013L*_i* @atom:*_b*_a*_d013L*_i* @atom:*_b*_a*_d013L*_i* @atom:*_b*_a*_d013L*_i* @dihedral:X_047L_047L_X @atom:* @atom:*_b*_a*_d047L*_i* @atom:*_b*_a*_d047L*_i* @atom:* @dihedral:047L_047L_013L_013L @atom:*_b*_a*_d047L*_i* @atom:*_b*_a*_d047L*_i* @atom:*_b*_a*_d013L*_i* @atom:*_b*_a*_d013L*_i* @dihedral:013L_013L_013L_047L @atom:*_b*_a*_d013L*_i* @atom:*_b*_a*_d013L*_i* @atom:*_b*_a*_d013L*_i* @atom:*_b*_a*_d047L*_i* @dihedral:046_013_005L_007L @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005L*_i* @atom:*_b*_a*_d007L*_i* @dihedral:046_013_013_005L @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005L*_i* @dihedral:013_013_005L_007L @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005L*_i* @atom:*_b*_a*_d007L*_i* @dihedral:013_013_013_005L @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005L*_i* @dihedral:005L_013_013_005L @atom:*_b*_a*_d005L*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005L*_i* @dihedral:013_003L_020L_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003L*_i* @atom:*_b*_a*_d020L*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_020L_003L_004L @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020L*_i* @atom:*_b*_a*_d003L*_i* @atom:*_b*_a*_d004L*_i* @dihedral:046_013_003L_020L @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003L*_i* @atom:*_b*_a*_d020L*_i* @dihedral:003L_020L_013_013 @atom:*_b*_a*_d003L*_i* @atom:*_b*_a*_d020L*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_013_013_020L @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020L*_i* @dihedral:013_013_003L_020L @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003L*_i* @atom:*_b*_a*_d020L*_i* @dihedral:013_013_003L_004L @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003L*_i* @atom:*_b*_a*_d004L*_i* @dihedral:003L_013_013_046 @atom:*_b*_a*_d003L*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:003L_013_013_013 @atom:*_b*_a*_d003L*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_013_013_020L @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020L*_i* @dihedral:020L_013_013_020L @atom:*_b*_a*_d020L*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020L*_i* @dihedral:005L_013_013_020L @atom:*_b*_a*_d005L*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020L*_i* } #(end of dihedrals by type) } # OPLSAA # OPTIONAL: # Generate a file ("log.cite.loplsaa") containing # a couple papers describing the LOPLS force field. write_once("log.cite.loplsaa") { If you use any atom types from the "loplsaa2008.lt" file whose description (in the "In Charges" section) contains "LOPLS,2012", here is the relevant paper: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4),1459 https://doi.org/10.1021/ct200908r If you use any atom types from the "loplsaa2008.lt" file whose description (in the "In Charges" section) contains "LOPLS,2015", here is the relevant paper: Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 https://doi.org/10.1021/acs.jpcb.5b08569 } moltemplate-2.22.4/moltemplate/force_fields/loplsaa2024.lt000066400000000000000000000413761505070741300234140ustar00rootroot00000000000000############################################################################ ## Extra OPLSAA parameters and atom types for long hydrocarbon chains from: ## LOPLS2012 Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4),1459 ## LOPLS2015 Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 ## CREDIT: Sebastian Echeverri, Andrew Jewett (file format conversion) ############################################################################ ## WARNING: This file was generated by hand (see below). ## Please double-check that the properties of the atom types you have ## selected agree with the original LOPLS papers from 2012 and 2015. ## And please let me know if you see any errors. ## -Andrew 2024-12-02 ############################################################################ import "oplsaa2024.lt" # Load the original definition of the "OPLSAA" object # We will augment the definition of the "OPLSAA" force field below # to include atom types and dihedral interactions from the 2 papers above # (LOPLS2012, LOPLS2015). OPLSAA { # Below we will use lammps "set" command to assign atom charges # by atom type. https://docs.lammps.org/set.html # (Each set command is followed by an atom type description.) write_once("In Charges") { # LOPLS(2012): set type @atom:54L charge -0.222 # C - CT | n-CH3 C: alkanes (LOPLS,2012) set type @atom:57L charge -0.148 # C - CT | CH2 C: alkanes (LOPLS,2012) set type @atom:60LCH3 charge 0.074 # H - HC | CH3 H: alkanes (LOPLS,2012) set type @atom:60LCH2 charge 0.074 # H - HC | CH2 H: alkanes (LOPLS,2012) set type @atom:142L charge -0.16 # C - CM | alkene C (RH-C=) (LOPLS,2012) set type @atom:144L charge 0.16 # H - HC | alkene H (H-C=) (LOPLS,2012) set type @atom:141L charge 0.0 # C - CM | alkene C (R2-C=) (LOPLS,2012) set type @atom:143L charge -0.23 # C - CM | alkene C (H2-C=) (LOPLS,2012) set type @atom:227L charge 0.005 # C - CM | chloroalkene C (ClH-C=) (LOPLS,2012) set type @atom:323L charge -0.07 # C - CM | Uracil C5 (LOPLS,2012) set type @atom:381L charge 0.08 # C - CM | Uracil C6 (LOPLS,2012) set type @atom:337L charge -0.06 # C - CM | Cytosine C5 (LOPLS,2012) set type @atom:338L charge 0.1 # C - CM | Cytosine C6 (LOPLS,2012) set type @atom:381L charge -0.06 # C - CM | CytH+ C5 (LOPLS,2012) set type @atom:382L charge 0.1 # C - CM | CytH+ C6 (LOPLS,2012) set type @atom:397L charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine (LOPLS,2012) set type @atom:399L charge 0.12 # C - CM | chloroalkene C (Cl2-C=) - tentaive (LOPLS,2012) set type @atom:517L charge -0.03 # C - CM | vinyl ether HCOR (LOPLS,2012) set type @atom:518L charge 0.085 # C - CM | vinyl ether RCOR (LOPLS,2012) set type @atom:708L charge -0.344 # C - CM | C in Cl..CH3..Cl- TS (LOPLS,2012) set type @atom:1154L charge -0.25 # C - CM | allene C1 CH2 (LOPLS,2012) set type @atom:1155L charge -0.1 # C - CM | allene C1 CHR (LOPLS,2012) set type @atom:1156L charge 0.05 # C - CM | allene C1 CR2 (LOPLS,2012) # LOPLS(2015): Alcohols set type @atom:154L charge -0.683 # O - OH | O: mono alcohols (LOPLS,2015) set type @atom:155L charge 0.418 # H - HO | H(O): mono alcohols (LOPLS,2015) set type @atom:227L charge -0.7 # O - OH | O: diols "Diol -OH (LOPLS,2015) set type @atom:170L charge 0.435 # H - HO | H(O): diols (LOPLS,2015) set type @atom:171L charge -0.73 # O - OH | O: triols (LOPLS,2015) set type @atom:172L charge 0.465 # H - HO | H(O): triols (LOPLS,2015) set type @atom:777L charge 0.06 # H - HC | propylene carbonate H in CH2 # NOTE: The @atom number for the previous atom might be wrong. # In the old "loplsaa2024.lt" file, @atom:718L is a hydrogen atom described this way: # "Aliphatic hydrogen diols and triols (LOPLS,2015)" # But the corresponding atom in the old "oplsaa2008.lt" file was described this way: # "Propylene Carbonate CH2" # ...which corresponds to @atom:777 in the new "oplsaa2024.lt" file (from 2023). # Anyway, please use caution if selecting this atom type. -Andrew 2024-12-02 # LOPLS(2015): Esters # For the next 3 lines, I might have selected the wrong @atom: numbers: # Use caution if selecting these atom types. -Andrew 2024-12-02 set type @atom:465L charge 0.75 # C - C | AA C: esters - for R on C=O, use - (LOPLS,2015) set type @atom:466L charge -0.55 # O - O | AA =O: esters ketone params (see 280-282 from oplsaa2024.lt) - (LOPLS,2015) set type @atom:467L charge -0.45 # O - OS | AA -OR: ester - (LOPLS,2015)" } #(end of atom partial charges) write_once("Data Masses") { @atom:54L 12.011 @atom:57L 12.011 @atom:60LCH3 1.008 @atom:60LCH2 1.008 @atom:142L 12.011 @atom:144L 1.008 @atom:141L 12.011 @atom:143L 12.011 @atom:154L 15.999 @atom:155L 1.008 @atom:169L 15.999 @atom:170L 1.008 @atom:171L 15.999 @atom:172L 1.008 @atom:227L 12.011 @atom:323L 12.011 @atom:324L 12.011 @atom:337L 12.011 @atom:338L 12.011 @atom:381L 12.011 @atom:382L 12.011 @atom:397L 12.011 @atom:399L 12.011 @atom:465L 12.011 @atom:466L 15.999 @atom:467L 15.999 @atom:517L 12.011 @atom:518L 12.011 @atom:708L 12.011 @atom:777L 1.008 @atom:1154L 12.011 @atom:1155L 12.011 @atom:1156L 12.011 } #(end of atom masses) # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- # Each type of atom has a separate ID used for looking up bond parameters # and a separate ID for looking up 3-body angle interaction parameters # and a separate ID for looking up 4-body dihedral interaction parameters # and a separate ID for looking up 4-body improper interaction parameters # The complete @atom type name includes ALL of these ID numbers. There's # no need to force the end-user to type the complete name of each atom. # The "replace" command used below informs moltemplate that the short # @atom names we have been using above are equivalent to the complete # @atom names used below: replace{ @atom:54L @atom:54L_bCT_aCT_dCTL_iCT } replace{ @atom:57L @atom:57L_bCT_aCT_dCTL_iCT } replace{ @atom:60LCH3 @atom:60LCH3_bHC_aHC_dHC_iHC } replace{ @atom:60LCH2 @atom:60LCH2_bHC_aHC_dHC_iHC } replace{ @atom:142L @atom:142L_bCM_aCM_dCML_iCM } replace{ @atom:144L @atom:144L_bHC_aHC_dHC_iHC } replace{ @atom:141L @atom:141L_bCM_aCM_dCML_iCM } replace{ @atom:143L @atom:143L_bCM_aCM_dCML_iCM } replace{ @atom:154L @atom:154L_bOH_aOH_dOHL_iOH } replace{ @atom:155L @atom:155L_bHO_aHO_dHOL_iHO } replace{ @atom:169L @atom:169L_bOH_aOH_dOHL_iOH } replace{ @atom:170L @atom:170L_bHO_aHO_dHOL_iHO } replace{ @atom:171L @atom:171L_bOH_aOH_dOHL_iOH } replace{ @atom:172L @atom:172L_bHO_aHO_dHOL_iHO } replace{ @atom:227L @atom:227L_bCM_aCM_dCML_iCM } replace{ @atom:323L @atom:323L_bCM_aCM_dCML_iCM } replace{ @atom:324L @atom:324L_bCM_aCM_dCML_iCM } replace{ @atom:337L @atom:337L_bCM_aCM_dCML_iCM } replace{ @atom:338L @atom:338L_bCM_aCM_dCML_iCM } replace{ @atom:381L @atom:381L_bCM_aCM_dCML_iCM } replace{ @atom:382L @atom:382L_bCM_aCM_dCML_iCM } replace{ @atom:397L @atom:397L_bCM_aCM_dCML_iCM } replace{ @atom:399L @atom:399L_bCM_aCM_dCML_iCM } replace{ @atom:465L @atom:465L_bC~_aC~_dC~L_iC~ } replace{ @atom:466L @atom:466L_bO~_aO~_dO~L_iO~ } replace{ @atom:467L @atom:467L_bOS_aOS_dOSL_iOS } replace{ @atom:517L @atom:517L_bCM_aCM_dCML_iCM } replace{ @atom:518L @atom:518L_bCM_aCM_dCML_iCM } replace{ @atom:708L @atom:708L_bCM_aCM_dCML_iCM } replace{ @atom:777L @atom:777L_bHC_aHC_dHC_iHC } replace{ @atom:1154L @atom:1154L_bCM_aCM_dCML_iCM } replace{ @atom:1155L @atom:1155L_bCM_aCM_dCML_iCM } replace{ @atom:1156L @atom:1156L_bCM_aCM_dCML_iCM } # --------------- Non-Bonded interactions: --------------------- # https://docs.lammps.org/pair_lj_cut_coul.html # Syntax: # pair_coeff AtomType1 AtomType2 parameters... write_once("In Settings") { pair_coeff @atom:54L_bCT_aCT_dCTL_iCT @atom:54L_bCT_aCT_dCTL_iCT 0.066 3.5 pair_coeff @atom:57L_bCT_aCT_dCTL_iCT @atom:57L_bCT_aCT_dCTL_iCT 0.066 3.5 pair_coeff @atom:60LCH3_bHC_aHC_dHC_iHC @atom:60LCH3_bHC_aHC_dHC_iHC 0.03 2.5 pair_coeff @atom:60LCH2_bHC_aHC_dHC_iHC @atom:60LCH2_bHC_aHC_dHC_iHC 0.026290630975 2.5 pair_coeff @atom:142L_bCM_aCM_dCML_iCM @atom:142L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:144L_bHC_aHC_dHC_iHC @atom:144L_bHC_aHC_dHC_iHC 0.03 2.42 pair_coeff @atom:141L_bCM_aCM_dCML_iCM @atom:141L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:143L_bCM_aCM_dCML_iCM @atom:143L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:154L_bOH_aOH_dOHL_iOH @atom:154L_bOH_aOH_dOHL_iOH 0.17 3.12 pair_coeff @atom:155L_bHO_aHO_dHOL_iHO @atom:155L_bHO_aHO_dHOL_iHO 0.0 0.0 pair_coeff @atom:169L_bOH_aOH_dOHL_iOH @atom:169L_bOH_aOH_dOHL_iOH 0.17 3.07 pair_coeff @atom:170L_bHO_aHO_dHOL_iHO @atom:170L_bHO_aHO_dHOL_iHO 0.0 0.0 pair_coeff @atom:171L_bOH_aOH_dOHL_iOH @atom:171L_bOH_aOH_dOHL_iOH 0.17 3.07 pair_coeff @atom:172L_bHO_aHO_dHOL_iHO @atom:172L_bHO_aHO_dHOL_iHO 0.0 0.0 pair_coeff @atom:227L_bCM_aCM_dCML_iCM @atom:227L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:323L_bCM_aCM_dCML_iCM @atom:323L_bCM_aCM_dCML_iCM 0.08 3.5 pair_coeff @atom:324L_bCM_aCM_dCML_iCM @atom:324L_bCM_aCM_dCML_iCM 0.08 3.5 pair_coeff @atom:337L_bCM_aCM_dCML_iCM @atom:337L_bCM_aCM_dCML_iCM 0.08 3.5 pair_coeff @atom:338L_bCM_aCM_dCML_iCM @atom:338L_bCM_aCM_dCML_iCM 0.08 3.5 pair_coeff @atom:381L_bCM_aCM_dCML_iCM @atom:381L_bCM_aCM_dCML_iCM 0.08 3.5 pair_coeff @atom:382L_bCM_aCM_dCML_iCM @atom:382L_bCM_aCM_dCML_iCM 0.08 3.5 pair_coeff @atom:397L_bCM_aCM_dCML_iCM @atom:397L_bCM_aCM_dCML_iCM 0.08 3.5 pair_coeff @atom:399L_bCM_aCM_dCML_iCM @atom:399L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:465L_bC~_aC~_dC~L_iC~ @atom:465L_bC~_aC~_dC~L_iC~ 0.105 3.1875 pair_coeff @atom:466L_bO~_aO~_dO~L_iO~ @atom:466L_bO~_aO~_dO~L_iO~ 0.168 3.108 pair_coeff @atom:467L_bOS_aOS_dOSL_iOS @atom:467L_bOS_aOS_dOSL_iOS 0.17 2.55 pair_coeff @atom:517L_bCM_aCM_dCML_iCM @atom:517L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:518L_bCM_aCM_dCML_iCM @atom:518L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:708L_bCM_aCM_dCML_iCM @atom:708L_bCM_aCM_dCML_iCM 0.076 3.55 pair_coeff @atom:777L_bHC_aHC_dHC_iHC @atom:777L_bHC_aHC_dHC_iHC 0.015 2.42 pair_coeff @atom:1154L_bCM_aCM_dCML_iCM @atom:1154L_bCM_aCM_dCML_iCM 0.086 3.3 pair_coeff @atom:1155L_bCM_aCM_dCML_iCM @atom:1155L_bCM_aCM_dCML_iCM 0.086 3.3 pair_coeff @atom:1156L_bCM_aCM_dCML_iCM @atom:1156L_bCM_aCM_dCML_iCM 0.086 3.3 } #(end of pair_coeffs) # ----------- Dihedral Interactions: ------------ # https://docs.lammps.org/dihedral_opls.html # Syntax: # dihedral_coeff DihedralTypeName parameters... write_once("In Settings") { dihedral_coeff @dihedral:CTL_CTL_CTL_CTL 0.6446926386 -0.2143420172 0.1782194073 0.0 dihedral_coeff @dihedral:€€_CML_CML_€€ 0.0 12.2502629063 0.0 0.0 dihedral_coeff @dihedral:CML_CML_CTL_CTL -0.8050121893 0.3218905354 -0.1032768881 0.0 dihedral_coeff @dihedral:CTL_CTL_CTL_CML 0.4821902486 0.1343683078 0.1777461759 0.0 dihedral_coeff @dihedral:HC_CT_OHL_HOL 0.00962596 -0.0145554 0.381091 0.0 dihedral_coeff @dihedral:HC_CT_CT_OHL 0.0143774 0.033021 0.26687 0.0 dihedral_coeff @dihedral:CT_CT_OHL_HOL -0.675785 -0.0160421 0.373199 0.0 dihedral_coeff @dihedral:CT_CT_CT_OHL 1.31261 -0.266307 0.637867 0.0 dihedral_coeff @dihedral:OHL_CT_CT_OHL 2.69106 -0.849706 0.725731 0.0 dihedral_coeff @dihedral:CT_C~L_OSL_CT 3.11923 5.73771 0.0 0.0 dihedral_coeff @dihedral:CT_OSL_C~L_O~L 0.0 5.73772 0.0 0.0 dihedral_coeff @dihedral:HC_CT_C~L_OSL -0.00742471 0.00217734 0.111803 0.0 dihedral_coeff @dihedral:C~L_OSL_CT_CT -1.7354 -1.24844 0.623897 0.0 dihedral_coeff @dihedral:HC_CT_CT_OSL 0.0113337 0.0236209 0.429747 0.0 dihedral_coeff @dihedral:CT_CT_C~L_OSL 0.884988 -0.626905 -0.493344 0.0 dihedral_coeff @dihedral:CT_CT_C~L_O~L -0.276019 1.23685 -0.670745 0.0 dihedral_coeff @dihedral:C~L_CT_CT_HC -0.0021152 0.0173542 -0.295208 0.0 dihedral_coeff @dihedral:C~L_CT_CT_CT -2.30738 -0.627326 0.621951 0.0 dihedral_coeff @dihedral:CT_CT_CT_OSL 2.25871 -1.02408 1.0071 0.0 dihedral_coeff @dihedral:OSL_CT_CT_OSL 4.66787 -2.62698 1.3248 0.0 dihedral_coeff @dihedral:OHL_CT_CT_OSL 5.03208 -2.37742 1.23809 0.0 } #(end of dihedral_coeffs) # Rules for creating dihedral interactions according to atom type: # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 # (* = wildcard) write_once("Data Dihedrals By Type") { @dihedral:CTL_CTL_CTL_CTL @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @dihedral:€€_CML_CML_€€ @atom:* @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCML*_i* @atom:* @dihedral:CML_CML_CTL_CTL @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCML*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @dihedral:CTL_CTL_CTL_CML @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCTL*_i* @atom:*_b*_a*_dCML*_i* @dihedral:HC_CT_OHL_HOL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dHOL*_i* @dihedral:HC_CT_CT_OHL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @dihedral:CT_CT_OHL_HOL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dHOL*_i* @dihedral:CT_CT_CT_OHL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @dihedral:OHL_CT_CT_OHL @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOHL*_i* @dihedral:CT_C~L_OSL_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_OSL_C~L_O~L @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dO~L*_i* @dihedral:HC_CT_C~L_OSL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dOSL*_i* @dihedral:C~L_OSL_CT_CT @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_CT_OSL @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* @dihedral:CT_CT_C~L_OSL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dOSL*_i* @dihedral:CT_CT_C~L_O~L @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dO~L*_i* @dihedral:C~L_CT_CT_HC @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C~L_CT_CT_CT @atom:*_b*_a*_dC~L*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_CT_OSL @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* @dihedral:OSL_CT_CT_OSL @atom:*_b*_a*_dOSL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* @dihedral:OHL_CT_CT_OSL @atom:*_b*_a*_dOHL*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOSL*_i* } #(end of dihedrals by type) } # OPLSAA # OPTIONAL: # Generate a file ("log.cite.loplsaa") containing # a couple papers describing the LOPLS force field. write_once("log.cite.loplsaa") { If you use any atom types from the "loplsaa2024.lt" file whose description (in the "In Charges" section) contains "LOPLS,2012", here is the relevant paper: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4),1459 https://doi.org/10.1021/ct200908r If you use any atom types from the "loplsaa2024.lt" file whose description (in the "In Charges" section) contains "LOPLS,2015", here is the relevant paper: Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 https://doi.org/10.1021/acs.jpcb.5b08569 } ############################################################################ ## WARNING ## This file was originally created to work with the old (2008) version of ## of the "oplsaa2024.lt" file (now called "oplsaa2008.lt"). ## To make it work with the version of "oplsaa2024.lt". ## I looked up every atom type from the previous version of "loplsaa2024.lt" ## (now called "loplsaa2008.lt"), and tried to find the corresponding atom type ## in the new "oplsaa2024.lt" file. For most atoms, it was easy to guess, ## but there were a few atoms I was not certain about (which I indicated). ## Since I did this manually, it's possible that mistakes were made. ## Please be careful using this file. -Andrew 2024-12-02 ############################################################################moltemplate-2.22.4/moltemplate/force_fields/martini.lt000066400000000000000000007711031505070741300231120ustar00rootroot00000000000000# Autogenerated by EMC 2 LT tool v0.3.0, 2021-02-22 # This is version 2.0 of the MARTINI force field. # (...according to EMC v9.4.4, downloaded 2020-8-01) # # To generate this "martini.lt" file yourself, use: # # cd martini_original_format/ # # ../convert_EMC_files_to_LT_files/emcprm2lt.py martini.prm lipids.prm ions.prm cholesterol.prm --bond-style=harmonic --angle-style=cosine/squared --pair-style=lj/gromacs/coul/gromacs --name=martini # # echo 'MARTINI { # append overriding settings to the force field' >> martini.lt # echo ' write_once("In Init"){' >> martini.lt # echo ' pair_style hybrid lj/gromacs/coul/gromacs 9 12 0.000001 12' >> martini.lt # echo ' special_bonds lj/coul 0.0 1.0 1.0' >> martini.lt # echo ' dielectric 15.0' >> martini.lt # echo ' }' >> martini.lt # echo '}' >> martini.lt # # mv -f martini.lt ../ # # For details see the "README.txt" file (located in "martini_original_format/"). # # (Note: The rigid bond constraints used original MARTINI model for # cholesterol have been replaced by stiff but flexible bonds. # There is a trade-off between increasing the stiffness of the bonds, and # using larger time steps. To alter the stiffness of the bonds, and edit # the "ITEM BOND" section of the "cholesterol.prm", edit the "k" parameters # (3rd column, for the "S..." entries), and run "emcprm2lt.py" again.) # # Adapted from EMC by Pieter J. in 't Veld # Originally written as, FFNAME:MARTINI STYLE:COARSE VERSION:V2.0 on Feb 2014 # "emcprm2lt.py" was written by David Stelter. MARTINI { write_once("Data Masses") { @atom:BP4 72.000000 # BP4 @atom:C1 72.000000 # C1 @atom:C2 72.000000 # C2 @atom:C3 72.000000 # C3 @atom:C4 72.000000 # C4 @atom:C5 72.000000 # C5 @atom:N0 72.000000 # N0 @atom:Na 72.000000 # Na @atom:Nd 72.000000 # Nd @atom:Nda 72.000000 # Nda @atom:P1 72.000000 # P1 @atom:P2 72.000000 # P2 @atom:P3 72.000000 # P3 @atom:P4 72.000000 # P4 @atom:P5 72.000000 # P5 @atom:Q0 72.000000 # Q0 @atom:Qa 72.000000 # Qa @atom:Qd 72.000000 # Qd @atom:Qda 72.000000 # Qda @atom:SC1 54.000000 # SC1 @atom:SC2 54.000000 # SC2 @atom:SC3 54.000000 # SC3 @atom:SC4 54.000000 # SC4 @atom:SC5 54.000000 # SC5 @atom:SN0 54.000000 # SN0 @atom:SNa 54.000000 # SNa @atom:SNd 54.000000 # SNd @atom:SNda 54.000000 # SNda @atom:SP1 54.000000 # SP1 @atom:SP2 54.000000 # SP2 @atom:SP3 54.000000 # SP3 @atom:SP4 54.000000 # SP4 @atom:SP5 54.000000 # SP5 @atom:SQ0 54.000000 # SQ0 @atom:SQa 54.000000 # SQa @atom:SQd 54.000000 # SQd @atom:SQda 54.000000 # SQda @atom:C41 72.000000 # C41 @atom:C42 72.000000 # C42 @atom:Na1 72.000000 # Na1 @atom:Na2 72.000000 # Na2 @atom:Qa1 72.000000 # Qa1 @atom:Qa2 72.000000 # Qa2 @atom:SC11 54.000000 # SC11 @atom:SC110 54.000000 # SC110 @atom:SC111 54.000000 # SC111 @atom:SC112 54.000000 # SC112 @atom:SC12 54.000000 # SC12 @atom:SC13 54.000000 # SC13 @atom:SC14 54.000000 # SC14 @atom:SC15 54.000000 # SC15 @atom:SC16 54.000000 # SC16 @atom:SC17 54.000000 # SC17 @atom:SC18 54.000000 # SC18 @atom:SC19 54.000000 # SC19 @atom:SC31 54.000000 # SC31 @atom:SC32 54.000000 # SC32 @atom:SC33 54.000000 # SC33 @atom:SP11 54.000000 # SP11 @atom:SP12 54.000000 # SP12 } # end of atom masses # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup ----- replace{ @atom:BP4 @atom:BP4_bBP4_aBP4_dBP4_iBP4} replace{ @atom:C1 @atom:C1_bC1_aC1_dC1_iC1} replace{ @atom:C2 @atom:C2_bC2_aC2_dC2_iC2} replace{ @atom:C3 @atom:C3_bC3_aC3_dC3_iC3} replace{ @atom:C4 @atom:C4_bC4_aC4_dC4_iC4} replace{ @atom:C5 @atom:C5_bC5_aC5_dC5_iC5} replace{ @atom:N0 @atom:N0_bN0_aN0_dN0_iN0} replace{ @atom:Na @atom:Na_bNa_aNa_dNa_iNa} replace{ @atom:Nd @atom:Nd_bNd_aNd_dNd_iNd} replace{ @atom:Nda @atom:Nda_bNda_aNda_dNda_iNda} replace{ @atom:P1 @atom:P1_bP1_aP1_dP1_iP1} replace{ @atom:P2 @atom:P2_bP2_aP2_dP2_iP2} replace{ @atom:P3 @atom:P3_bP3_aP3_dP3_iP3} replace{ @atom:P4 @atom:P4_bP4_aP4_dP4_iP4} replace{ @atom:P5 @atom:P5_bP5_aP5_dP5_iP5} replace{ @atom:Q0 @atom:Q0_bQ0_aQ0_dQ0_iQ0} replace{ @atom:Qa @atom:Qa_bQa_aQa_dQa_iQa} replace{ @atom:Qd @atom:Qd_bQd_aQd_dQd_iQd} replace{ @atom:Qda @atom:Qda_bQda_aQda_dQda_iQda} replace{ @atom:SC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1} replace{ @atom:SC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2} replace{ @atom:SC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3} replace{ @atom:SC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4} replace{ @atom:SC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5} replace{ @atom:SN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0} replace{ @atom:SNa @atom:SNa_bSNa_aSNa_dSNa_iSNa} replace{ @atom:SNd @atom:SNd_bSNd_aSNd_dSNd_iSNd} replace{ @atom:SNda @atom:SNda_bSNda_aSNda_dSNda_iSNda} replace{ @atom:SP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1} replace{ @atom:SP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2} replace{ @atom:SP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3} replace{ @atom:SP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4} replace{ @atom:SP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5} replace{ @atom:SQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0} replace{ @atom:SQa @atom:SQa_bSQa_aSQa_dSQa_iSQa} replace{ @atom:SQd @atom:SQd_bSQd_aSQd_dSQd_iSQd} replace{ @atom:SQda @atom:SQda_bSQda_aSQda_dSQda_iSQda} replace{ @atom:C41 @atom:C41_bC4_aC41_dC41_iC41} replace{ @atom:C42 @atom:C42_bC4_aC42_dC42_iC42} replace{ @atom:Na1 @atom:Na1_bNa1_aNa1_dNa1_iNa1} replace{ @atom:Na2 @atom:Na2_bNa2_aNa2_dNa2_iNa2} replace{ @atom:Qa1 @atom:Qa1_bQa1_aQa1_dQa1_iQa1} replace{ @atom:Qa2 @atom:Qa2_bQa2_aQa2_dQa2_iQa2} replace{ @atom:SC11 @atom:SC11_bSC11_aSC11_dSC11_iSC11} replace{ @atom:SC110 @atom:SC110_bSC110_aSC110_dSC110_iSC110} replace{ @atom:SC111 @atom:SC111_bSC111_aSC111_dSC111_iSC111} replace{ @atom:SC112 @atom:SC112_bSC112_aSC112_dSC112_iSC112} replace{ @atom:SC12 @atom:SC12_bSC12_aSC12_dSC12_iSC12} replace{ @atom:SC13 @atom:SC13_bSC13_aSC13_dSC13_iSC13} replace{ @atom:SC14 @atom:SC14_bSC14_aSC14_dSC14_iSC14} replace{ @atom:SC15 @atom:SC15_bSC15_aSC15_dSC15_iSC15} replace{ @atom:SC16 @atom:SC16_bSC16_aSC16_dSC16_iSC16} replace{ @atom:SC17 @atom:SC17_bSC17_aSC17_dSC17_iSC17} replace{ @atom:SC18 @atom:SC18_bSC18_aSC18_dSC18_iSC18} replace{ @atom:SC19 @atom:SC19_bSC19_aSC19_dSC19_iSC19} replace{ @atom:SC31 @atom:SC31_bSC31_aSC31_dSC31_iSC31} replace{ @atom:SC32 @atom:SC32_bSC32_aSC32_dSC32_iSC32} replace{ @atom:SC33 @atom:SC33_bSC33_aSC33_dSC33_iSC33} replace{ @atom:SP11 @atom:SP11_bSP11_aSP11_dSP11_iSP11} replace{ @atom:SP12 @atom:SP12_bSP12_aSP12_dSP12_iSP12} # END EQUIVALENCE write_once("In Settings") { # ----- Non-Bonded interactions ----- pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-BP4 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # BP4-C1 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # BP4-C2 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-C3 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-C4 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # BP4-C5 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # BP4-N0 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-Na pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-Nd pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-Nda pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-P1 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-P2 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-P3 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.338434 5.700000 # BP4-P4 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-P5 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Q0 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Qa pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Qd pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-Qda pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # BP4-SC1 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # BP4-SC2 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-SC3 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # BP4-SC4 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # BP4-SC5 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # BP4-SN0 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-SNa pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-SNd pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.956024 4.700000 # BP4-SNda pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-SP1 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # BP4-SP2 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-SP3 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # BP4-SP4 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SP5 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQ0 pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQa pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQd pair_coeff @atom:BP4_bBP4_aBP4_dBP4_iBP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # BP4-SQda pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-C1 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-C2 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-C3 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-C4 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-C5 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-N0 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-Na pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-Nd pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-Nda pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-P1 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-P2 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-P3 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-P4 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-P5 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Q0 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Qa pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Qd pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-Qda pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-SC1 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-SC2 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C1-SC3 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-SC4 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C1-SC5 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SN0 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SNa pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SNd pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SNda pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # C1-SP1 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-SP2 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # C1-SP3 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-SP4 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # C1-SP5 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQ0 pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQa pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQd pair_coeff @atom:C1_bC1_aC1_dC1_iC1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C1-SQda pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-C2 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-C3 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-C4 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-C5 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-N0 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-Na pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-Nd pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-Nda pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-P1 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-P2 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-P3 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-P4 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-P5 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Q0 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Qa pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Qd pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-Qda pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-SC1 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-SC2 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C2-SC3 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SC4 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SC5 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SN0 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SNa pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SNd pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SNda pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C2-SP1 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SP2 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.645316 4.700000 # C2-SP3 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-SP4 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.549714 4.700000 # C2-SP5 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQ0 pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQa pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQd pair_coeff @atom:C2_bC2_aC2_dC2_iC2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # C2-SQda pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-C3 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-C4 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-C5 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-N0 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-Na pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-Nd pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-Nda pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-P1 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-P2 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-P3 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-P4 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-P5 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Q0 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Qa pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Qd pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-Qda pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC1 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC2 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC3 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC4 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SC5 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SN0 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SNa pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SNd pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SNda pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C3-SP1 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-SP2 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C3-SP3 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SP4 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C3-SP5 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQ0 pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQa pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQd pair_coeff @atom:C3_bC3_aC3_dC3_iC3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.549714 4.700000 # C3-SQda pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-C4 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-C5 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-N0 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-Na pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-Nd pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-Nda pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-P1 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-P2 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-P3 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-P4 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-P5 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Q0 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Qa pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Qd pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-Qda pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SC1 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SC2 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SC3 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SC4 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SC5 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SN0 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SNa pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SNd pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SNda pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SP1 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C4-SP2 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C4-SP3 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SP4 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SP5 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQ0 pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQa pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQd pair_coeff @atom:C4_bC4_aC4_dC4_iC4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C4-SQda pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-C5 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-N0 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-Na pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-Nd pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-Nda pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-P1 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-P2 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-P3 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-P4 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-P5 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Q0 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Qa pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Qd pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-Qda pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SC1 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SC2 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SC3 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SC4 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SC5 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SN0 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SNa pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SNd pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SNda pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SP1 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SP2 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C5-SP3 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SP4 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SP5 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQ0 pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQa pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQd pair_coeff @atom:C5_bC5_aC5_dC5_iC5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.740919 4.700000 # C5-SQda pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-N0 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Na pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Nd pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Nda pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-P1 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-P2 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-P3 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-P4 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-P5 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Q0 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Qa pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Qd pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-Qda pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # N0-SC1 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # N0-SC2 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SC3 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SC4 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SC5 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SN0 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SNa pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SNd pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SNda pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-SP1 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.956024 4.700000 # N0-SP2 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SP3 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SP4 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SP5 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQ0 pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQa pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQd pair_coeff @atom:N0_bN0_aN0_dN0_iN0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.836521 4.700000 # N0-SQda pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-Na pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-Nd pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-Nda pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-P1 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-P2 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-P3 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-P4 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-P5 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-Q0 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-Qa pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-Qd pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-Qda pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na-SC1 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na-SC2 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na-SC3 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na-SC4 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na-SC5 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na-SN0 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SNa pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SNd pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SNda pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SP1 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SP2 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na-SP3 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SP4 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-SP5 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SQ0 pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na-SQa pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-SQd pair_coeff @atom:Na_bNa_aNa_dNa_iNa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na-SQda pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-Nd pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-Nda pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-P1 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-P2 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-P3 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-P4 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-P5 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-Q0 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-Qa pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-Qd pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-Qda pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nd-SC1 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nd-SC2 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nd-SC3 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Nd-SC4 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nd-SC5 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nd-SN0 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SNa pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SNd pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SNda pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SP1 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SP2 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nd-SP3 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SP4 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-SP5 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SQ0 pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-SQa pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.956024 4.700000 # Nd-SQd pair_coeff @atom:Nd_bNd_aNd_dNd_iNd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nd-SQda pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-Nda pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-P1 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-P2 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-P3 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-P4 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-P5 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-Q0 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-Qa pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-Qd pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-Qda pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nda-SC1 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nda-SC2 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Nda-SC3 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Nda-SC4 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nda-SC5 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Nda-SN0 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SNa pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SNd pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SNda pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SP1 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SP2 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Nda-SP3 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-SP4 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SP5 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Nda-SQ0 pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SQa pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SQd pair_coeff @atom:Nda_bNda_aNda_dNda_iNda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Nda-SQda pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P1 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P2 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P3 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-P4 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P1-P5 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P1-Q0 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-Qa pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-Qd pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-Qda pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # P1-SC1 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # P1-SC2 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # P1-SC3 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # P1-SC4 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # P1-SC5 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P1-SN0 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SNa pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SNd pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SNda pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP1 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP2 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP3 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P1-SP4 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P1-SP5 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P1-SQ0 pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-SQa pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-SQd pair_coeff @atom:P1_bP1_aP1_dP1_iP1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P1-SQda pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-P2 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-P3 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-P4 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P2-P5 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-Q0 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-Qa pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-Qd pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-Qda pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.549714 4.700000 # P2-SC1 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # P2-SC2 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.740919 4.700000 # P2-SC3 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # P2-SC4 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # P2-SC5 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # P2-SN0 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SNa pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SNd pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SNda pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP1 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP2 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP3 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SP4 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P2-SP5 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # P2-SQ0 pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-SQa pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-SQd pair_coeff @atom:P2_bP2_aP2_dP2_iP2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # P2-SQda pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-P3 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-P4 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-P5 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-Q0 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-Qa pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-Qd pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-Qda pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.549714 4.700000 # P3-SC1 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # P3-SC2 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.740919 4.700000 # P3-SC3 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # P3-SC4 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # P3-SC5 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # P3-SN0 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SNa pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SNd pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SNda pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SP1 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P3-SP2 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-SP3 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-SP4 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SP5 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P3-SQ0 pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SQa pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SQd pair_coeff @atom:P3_bP3_aP3_dP3_iP3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P3-SQda pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P4-P4 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-P5 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Q0 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Qa pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Qd pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-Qda pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # P4-SC1 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # P4-SC2 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # P4-SC3 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # P4-SC4 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # P4-SC5 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # P4-SN0 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # P4-SNa pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # P4-SNd pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.956024 4.700000 # P4-SNda pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # P4-SP1 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # P4-SP2 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # P4-SP3 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.195030 4.700000 # P4-SP4 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SP5 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQ0 pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQa pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQd pair_coeff @atom:P4_bP4_aP4_dP4_iP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P4-SQda pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-P5 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-Q0 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-Qa pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-Qd pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-Qda pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 4.700000 # P5-SC1 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.549714 4.700000 # P5-SC2 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # P5-SC3 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # P5-SC4 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # P5-SC5 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # P5-SN0 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SNa pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SNd pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SNda pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP1 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP2 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP3 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP4 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SP5 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.195030 4.700000 # P5-SQ0 pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SQa pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SQd pair_coeff @atom:P5_bP5_aP5_dP5_iP5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # P5-SQda pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Q0-Q0 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-Qa pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-Qd pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-Qda pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Q0-SC1 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Q0-SC2 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Q0-SC3 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Q0-SC4 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Q0-SC5 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Q0-SN0 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SNa pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SNd pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SNda pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Q0-SP1 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SP2 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.195030 4.700000 # Q0-SP3 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Q0-SP4 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Q0-SP5 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Q0-SQ0 pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SQa pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SQd pair_coeff @atom:Q0_bQ0_aQ0_dQ0_iQ0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.075527 4.700000 # Q0-SQda pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-Qa pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-Qd pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-Qda pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa-SC1 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa-SC2 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa-SC3 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa-SC4 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa-SC5 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa-SN0 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa-SNa pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SNd pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SNda pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SP1 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SP2 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SP3 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SP4 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SP5 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa-SQ0 pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa-SQa pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SQd pair_coeff @atom:Qa_bQa_aQa_dQa_iQa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa-SQda pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-Qd pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-Qda pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qd-SC1 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qd-SC2 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qd-SC3 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qd-SC4 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qd-SC5 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qd-SN0 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SNa pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.956024 4.700000 # Qd-SNd pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SNda pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SP1 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SP2 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SP3 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SP4 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SP5 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qd-SQ0 pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SQa pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qd-SQd pair_coeff @atom:Qd_bQd_aQd_dQd_iQd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qd-SQda pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-Qda pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qda-SC1 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qda-SC2 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qda-SC3 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qda-SC4 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qda-SC5 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qda-SN0 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SNa pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SNd pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SNda pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SP1 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qda-SP2 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SP3 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SP4 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SP5 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qda-SQ0 pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SQa pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SQd pair_coeff @atom:Qda_bQda_aQda_dQda_iQda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qda-SQda pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC1-SC1 pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC1-SC2 pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC1-SC3 pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC1-SC4 pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC1-SC5 pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SN0 pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SNa pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SNd pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SNda pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC1-SP1 pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC1-SP2 pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC1-SP3 pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC1-SP4 pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC1-SP5 pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQ0 pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQa pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQd pair_coeff @atom:SC1_bSC1_aSC1_dSC1_iSC1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC1-SQda pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC2-SC2 pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC2-SC3 pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SC4 pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SC5 pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SN0 pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SNa pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SNd pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SNda pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC2-SP1 pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SP2 pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC2-SP3 pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC2-SP4 pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC2-SP5 pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQ0 pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQa pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQd pair_coeff @atom:SC2_bSC2_aSC2_dSC2_iSC2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC2-SQda pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SC3 pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SC4 pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SC5 pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SN0 pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SNa pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SNd pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SNda pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC3-SP1 pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC3-SP2 pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC3-SP3 pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SP4 pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC3-SP5 pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQ0 pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQa pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQd pair_coeff @atom:SC3_bSC3_aSC3_dSC3_iSC3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC3-SQda pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SC4 pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SC5 pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SN0 pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SNa pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SNd pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SNda pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SP1 pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC4-SP2 pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC4-SP3 pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SP4 pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SP5 pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQ0 pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQa pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQd pair_coeff @atom:SC4_bSC4_aSC4_dSC4_iSC4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC4-SQda pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SC5 pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SN0 pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SNa pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SNd pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SNda pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SP1 pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SP2 pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC5-SP3 pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SP4 pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SP5 pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQ0 pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQa pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQd pair_coeff @atom:SC5_bSC5_aSC5_dSC5_iSC5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.555689 4.300000 # SC5-SQda pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SN0 pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SNa pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SNd pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SNda pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.717018 4.300000 # SN0-SP1 pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.717018 4.300000 # SN0-SP2 pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SP3 pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SP4 pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SP5 pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQ0 pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQa pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQd pair_coeff @atom:SN0_bSN0_aSN0_dSN0_iSN0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.627391 4.300000 # SN0-SQda pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SNa pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SNd pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SNda pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SP1 pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SP2 pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNa-SP3 pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SP4 pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.896273 4.300000 # SNa-SP5 pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SQ0 pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.717018 4.300000 # SNa-SQa pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SNa-SQd pair_coeff @atom:SNa_bSNa_aSNa_dSNa_iSNa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SNa-SQda pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SNd pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SNda pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SP1 pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SP2 pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNd-SP3 pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SP4 pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.896273 4.300000 # SNd-SP5 pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SQ0 pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SNd-SQa pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.717018 4.300000 # SNd-SQd pair_coeff @atom:SNd_bSNd_aSNd_dSNd_iSNd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SNd-SQda pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SNda pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SP1 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SP2 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SNda-SP3 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNda-SP4 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SP5 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SNda-SQ0 pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SQa pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SQd pair_coeff @atom:SNda_bSNda_aSNda_dSNda_iSNda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SNda-SQda pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP1 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP2 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP3 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP1-SP4 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP1-SP5 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP1-SQ0 pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP1-SQa pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP1-SQd pair_coeff @atom:SP1_bSP1_aSP1_dSP1_iSP1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP1-SQda pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SP2 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SP3 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SP4 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP2-SP5 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP2-SQ0 pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP2-SQa pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP2-SQd pair_coeff @atom:SP2_bSP2_aSP2_dSP2_iSP2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP2-SQda pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP3-SP3 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP3-SP4 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SP5 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP3-SQ0 pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SQa pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SQd pair_coeff @atom:SP3_bSP3_aSP3_dSP3_iSP3 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SP3-SQda pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP4-SP4 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SP5 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQ0 pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQa pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQd pair_coeff @atom:SP4_bSP4_aSP4_dSP4_iSP4 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SP4-SQda pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SP5 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.896273 4.300000 # SP5-SQ0 pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SQa pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SQd pair_coeff @atom:SP5_bSP5_aSP5_dSP5_iSP5 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SP5-SQda pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SQ0-SQ0 pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.806645 4.300000 # SQ0-SQa pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.806645 4.300000 # SQ0-SQd pair_coeff @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.806645 4.300000 # SQ0-SQda pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SQa-SQa pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.003825 4.300000 # SQa-SQd pair_coeff @atom:SQa_bSQa_aSQa_dSQa_iSQa @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SQa-SQda pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SQd-SQd pair_coeff @atom:SQd_bSQd_aSQd_dSQd_iSQd @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SQd-SQda pair_coeff @atom:SQda_bSQda_aSQda_dSQda_iSQda @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.003825 4.300000 # SQda-SQda pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-BP4 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-C1 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-C2 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C3 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C41 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C4 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-C5 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-N0 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-Na pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-Nd pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-Nda pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-P1 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-P2 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-P3 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-P4 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-P5 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Q0 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Qa pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Qd pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-Qda pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SC1 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SC2 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SC3 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SC4 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SC5 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SN0 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SNa pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SNd pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SNda pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SP1 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C41-SP2 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C41-SP3 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SP4 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SP5 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQ0 pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQa pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQd pair_coeff @atom:C41_bC4_aC41_dC41_iC41 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C41-SQda pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-BP4 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-C1 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-C2 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C3 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C42 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C4 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C5 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-N0 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-Na pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-Nd pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-Nda pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-P1 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-P2 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-P3 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-P4 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-P5 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Q0 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Qa pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Qd pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-Qda pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SC1 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SC2 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SC3 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SC4 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SC5 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SN0 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SNa pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SNd pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SNda pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SP1 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-SP2 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # C42-SP3 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SP4 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SP5 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQ0 pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQa pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQd pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.645316 4.700000 # C42-SQda pair_coeff @atom:C42_bC4_aC42_dC42_iC42 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # C42-C41 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-BP4 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-C1 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-C2 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-C3 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-C4 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-C5 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-N0 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Na1 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Na pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-Nd pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-Nda pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-P1 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-P2 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-P3 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-P4 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-P5 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Q0 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-Qa pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-Qd pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-Qda pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-SC1 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-SC2 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na1-SC3 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-SC4 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-SC5 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na1-SN0 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SNa pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SNd pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SNda pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SP1 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SP2 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na1-SP3 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SP4 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-SP5 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SQ0 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na1-SQa pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-SQd pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na1-SQda pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-C41 pair_coeff @atom:Na1_bNa1_aNa1_dNa1_iNa1 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na1-C42 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-BP4 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-C1 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-C2 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-C3 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-C4 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-C5 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-N0 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Na2 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Na pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-Nd pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-Nda pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-P1 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-P2 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-P3 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-P4 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-P5 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Q0 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Qa pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-Qd pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-Qda pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-SC1 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-SC2 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.645316 4.700000 # Na2-SC3 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-SC4 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-SC5 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Na2-SN0 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SNa pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SNd pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SNda pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SP1 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SP2 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # Na2-SP3 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SP4 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-SP5 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SQ0 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-SQa pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-SQd pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.195030 4.700000 # Na2-SQda pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-C41 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # Na2-C42 pair_coeff @atom:Na2_bNa2_aNa2_dNa2_iNa2 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Na2-Na1 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-BP4 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-C1 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-C2 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa1-C3 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-C4 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa1-C5 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa1-N0 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-Na pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Nd pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Nda pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-P1 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-P2 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-P3 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-P4 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-P5 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa1-Q0 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Qa1 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-Qa pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-Qd pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-Qda pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-SC1 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa1-SC2 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa1-SC3 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-SC4 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa1-SC5 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa1-SN0 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-SNa pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SNd pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SNda pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SP1 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SP2 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SP3 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SP4 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SP5 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa1-SQ0 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa1-SQa pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SQd pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa1-SQda pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-C41 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa1-C42 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-Na1 pair_coeff @atom:Qa1_bQa1_aQa1_dQa1_iQa1 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa1-Na2 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-BP4 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-C1 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-C2 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa2-C3 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-C4 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa2-C5 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa2-N0 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-Na pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Nd pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Nda pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-P1 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-P2 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-P3 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-P4 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-P5 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa2-Q0 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Qa2 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Qa pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-Qd pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-Qda pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-SC1 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.478012 6.200000 # Qa2-SC2 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.549714 4.700000 # Qa2-SC3 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-SC4 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # Qa2-SC5 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # Qa2-SN0 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-SNa pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SNd pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SNda pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SP1 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SP2 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SP3 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SP4 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SP5 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 1.075527 4.700000 # Qa2-SQ0 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-SQa pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SQd pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 1.338434 4.700000 # Qa2-SQda pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-C41 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.645316 4.700000 # Qa2-C42 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-Na1 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.956024 4.700000 # Qa2-Na2 pair_coeff @atom:Qa2_bQa2_aQa2_dQa2_iQa2 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # Qa2-Qa1 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC11-BP4 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC11-C1 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC11-C2 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC11-C3 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C4 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C5 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-N0 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Na pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Nd pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Nda pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-P1 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC11-P2 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC11-P3 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC11-P4 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC11-P5 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Q0 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qa pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qd pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qda pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC11 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC1 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC2 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC11-SC3 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC11-SC4 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC11-SC5 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SN0 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SNa pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SNd pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SNda pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC11-SP1 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC11-SP2 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC11-SP3 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC11-SP4 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC11-SP5 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQ0 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQa pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQd pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-SQda pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C41 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC11-C42 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Na1 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC11-Na2 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qa1 pair_coeff @atom:SC11_bSC11_aSC11_dSC11_iSC11 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC11-Qa2 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC110-BP4 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC110-C1 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC110-C2 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC110-C3 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C4 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C5 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-N0 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Na pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Nd pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Nda pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-P1 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC110-P2 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC110-P3 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC110-P4 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC110-P5 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Q0 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qa pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qd pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qda pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC110 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC1 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC2 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC3 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC110-SC4 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC110-SC5 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SN0 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SNa pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SNd pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SNda pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC110-SP1 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC110-SP2 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC110-SP3 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC110-SP4 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC110-SP5 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQ0 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQa pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQd pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-SQda pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C41 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC110-C42 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Na1 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC110-Na2 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qa1 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC110-Qa2 pair_coeff @atom:SC110_bSC110_aSC110_dSC110_iSC110 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC110-SC11 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC111-BP4 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC111-C1 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC111-C2 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC111-C3 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C4 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C5 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-N0 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Na pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Nd pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Nda pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-P1 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC111-P2 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC111-P3 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC111-P4 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC111-P5 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Q0 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qa pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qd pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qda pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC111 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC1 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC2 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC3 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC111-SC4 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC111-SC5 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SN0 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SNa pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SNd pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SNda pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC111-SP1 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC111-SP2 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC111-SP3 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC111-SP4 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC111-SP5 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQ0 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQa pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQd pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-SQda pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C41 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC111-C42 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Na1 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC111-Na2 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qa1 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC111-Qa2 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC11 pair_coeff @atom:SC111_bSC111_aSC111_dSC111_iSC111 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC111-SC110 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC112-BP4 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC112-C1 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC112-C2 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC112-C3 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C4 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C5 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-N0 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Na pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Nd pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Nda pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-P1 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC112-P2 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC112-P3 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC112-P4 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC112-P5 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Q0 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qa pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qd pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qda pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC112 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC1 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC2 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC3 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC112-SC4 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC112-SC5 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SN0 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SNa pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SNd pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SNda pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC112-SP1 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC112-SP2 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC112-SP3 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC112-SP4 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC112-SP5 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQ0 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQa pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQd pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-SQda pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C41 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC112-C42 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Na1 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC112-Na2 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qa1 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC112-Qa2 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC11 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC110 pair_coeff @atom:SC112_bSC112_aSC112_dSC112_iSC112 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC112-SC111 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC12-BP4 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC12-C1 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC12-C2 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC12-C3 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C4 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C5 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-N0 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Na pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Nd pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Nda pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-P1 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC12-P2 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC12-P3 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC12-P4 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC12-P5 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Q0 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qa pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qd pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qda pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC12 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC1 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC2 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC3 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC12-SC4 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC12-SC5 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SN0 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SNa pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SNd pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SNda pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC12-SP1 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC12-SP2 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC12-SP3 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC12-SP4 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC12-SP5 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQ0 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQa pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQd pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-SQda pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C41 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC12-C42 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Na1 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC12-Na2 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qa1 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC12-Qa2 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC11 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC110 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC111 pair_coeff @atom:SC12_bSC12_aSC12_dSC12_iSC12 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC12-SC112 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC13-BP4 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC13-C1 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC13-C2 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC13-C3 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C4 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C5 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-N0 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Na pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Nd pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Nda pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-P1 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC13-P2 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC13-P3 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC13-P4 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC13-P5 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Q0 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qa pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qd pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qda pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC13 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC1 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC2 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC3 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC13-SC4 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC13-SC5 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SN0 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SNa pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SNd pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SNda pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC13-SP1 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC13-SP2 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC13-SP3 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC13-SP4 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC13-SP5 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQ0 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQa pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQd pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-SQda pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C41 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC13-C42 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Na1 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC13-Na2 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qa1 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC13-Qa2 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC11 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC110 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC111 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC112 pair_coeff @atom:SC13_bSC13_aSC13_dSC13_iSC13 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC13-SC12 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC14-BP4 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC14-C1 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC14-C2 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC14-C3 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C4 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C5 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-N0 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Na pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Nd pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Nda pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-P1 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC14-P2 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC14-P3 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC14-P4 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC14-P5 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Q0 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qa pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qd pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qda pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC14 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC1 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC2 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC3 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC14-SC4 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC14-SC5 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SN0 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SNa pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SNd pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SNda pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC14-SP1 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC14-SP2 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC14-SP3 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC14-SP4 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC14-SP5 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQ0 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQa pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQd pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-SQda pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C41 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC14-C42 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Na1 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC14-Na2 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qa1 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC14-Qa2 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC11 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC110 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC111 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC112 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC12 pair_coeff @atom:SC14_bSC14_aSC14_dSC14_iSC14 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC14-SC13 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC15-BP4 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC15-C1 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC15-C2 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC15-C3 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C4 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C5 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-N0 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Na pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Nd pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Nda pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-P1 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC15-P2 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC15-P3 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC15-P4 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC15-P5 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Q0 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qa pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qd pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qda pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC15 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC1 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC2 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC3 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC15-SC4 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC15-SC5 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SN0 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SNa pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SNd pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SNda pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC15-SP1 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC15-SP2 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC15-SP3 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC15-SP4 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC15-SP5 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQ0 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQa pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQd pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-SQda pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C41 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC15-C42 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Na1 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC15-Na2 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qa1 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC15-Qa2 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC11 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC110 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC111 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC112 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC12 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC13 pair_coeff @atom:SC15_bSC15_aSC15_dSC15_iSC15 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC15-SC14 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC16-BP4 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC16-C1 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC16-C2 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC16-C3 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C4 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C5 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-N0 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Na pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Nd pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Nda pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-P1 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC16-P2 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC16-P3 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC16-P4 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC16-P5 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Q0 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qa pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qd pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qda pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC16 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC1 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC2 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC3 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC16-SC4 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC16-SC5 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SN0 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SNa pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SNd pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SNda pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC16-SP1 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC16-SP2 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC16-SP3 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC16-SP4 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC16-SP5 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQ0 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQa pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQd pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-SQda pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C41 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC16-C42 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Na1 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC16-Na2 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qa1 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC16-Qa2 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC11 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC110 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC111 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC112 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC12 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC13 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC14 pair_coeff @atom:SC16_bSC16_aSC16_dSC16_iSC16 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC16-SC15 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC17-BP4 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC17-C1 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC17-C2 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC17-C3 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C4 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C5 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-N0 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Na pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Nd pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Nda pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-P1 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC17-P2 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC17-P3 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC17-P4 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC17-P5 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Q0 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qa pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qd pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qda pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC17 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC1 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC2 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC3 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC17-SC4 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC17-SC5 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SN0 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SNa pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SNd pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SNda pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC17-SP1 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC17-SP2 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC17-SP3 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC17-SP4 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC17-SP5 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQ0 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQa pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQd pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-SQda pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C41 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC17-C42 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Na1 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC17-Na2 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qa1 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC17-Qa2 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC11 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC110 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC111 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC112 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC12 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC13 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC14 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC15 pair_coeff @atom:SC17_bSC17_aSC17_dSC17_iSC17 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC17-SC16 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC18-BP4 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC18-C1 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC18-C2 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC18-C3 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C4 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C5 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-N0 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Na pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Nd pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Nda pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-P1 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC18-P2 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC18-P3 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC18-P4 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC18-P5 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Q0 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qa pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qd pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qda pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC18 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC1 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC2 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC3 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC18-SC4 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC18-SC5 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SN0 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SNa pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SNd pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SNda pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC18-SP1 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC18-SP2 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC18-SP3 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC18-SP4 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC18-SP5 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQ0 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQa pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQd pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-SQda pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C41 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC18-C42 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Na1 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC18-Na2 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qa1 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC18-Qa2 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC11 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC110 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC111 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC112 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC12 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC13 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC14 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC15 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC16 pair_coeff @atom:SC18_bSC18_aSC18_dSC18_iSC18 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC18-SC17 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC19-BP4 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC19-C1 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC19-C2 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC19-C3 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C4 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C5 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-N0 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Na pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Nd pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Nda pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-P1 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC19-P2 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC19-P3 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC19-P4 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.478012 4.700000 # SC19-P5 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Q0 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qa pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qd pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qda pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC19 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC1 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC2 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC3 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC19-SC4 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC19-SC5 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SN0 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SNa pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SNd pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SNda pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC19-SP1 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC19-SP2 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC19-SP3 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC19-SP4 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.358509 4.300000 # SC19-SP5 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQ0 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQa pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQd pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-SQda pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C41 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC19-C42 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Na1 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC19-Na2 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qa1 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.478012 6.200000 # SC19-Qa2 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC11 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC110 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC111 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC112 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC12 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC13 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC14 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC15 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC16 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC17 pair_coeff @atom:SC19_bSC19_aSC19_dSC19_iSC19 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC19-SC18 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-BP4 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C1 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C2 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C3 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C4 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C5 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-N0 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Na pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Nd pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Nda pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-P1 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC31-P2 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC31-P3 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-P4 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-P5 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Q0 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qa pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qd pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qda pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC1 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC2 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC31 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC3 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC4 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC5 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SN0 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SNa pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SNd pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SNda pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SP1 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC31-SP2 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC31-SP3 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SP4 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC31-SP5 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQ0 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQa pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQd pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC31-SQda pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C41 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC31-C42 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Na1 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC31-Na2 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qa1 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC31-Qa2 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC11 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC110 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC111 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC112 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC12 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC13 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC14 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC15 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC16 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC17 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC18 pair_coeff @atom:SC31_bSC31_aSC31_dSC31_iSC31 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC31-SC19 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-BP4 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C1 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C2 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C3 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C4 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C5 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-N0 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Na pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Nd pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Nda pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-P1 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC32-P2 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC32-P3 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-P4 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-P5 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Q0 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qa pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qd pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qda pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC1 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC2 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC32 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC3 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC4 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC5 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SN0 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SNa pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SNd pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SNda pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SP1 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC32-SP2 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC32-SP3 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SP4 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC32-SP5 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQ0 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQa pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQd pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC32-SQda pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C41 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC32-C42 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Na1 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC32-Na2 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qa1 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC32-Qa2 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC11 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC110 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC111 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC112 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC12 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC13 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC14 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC15 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC16 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC17 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC18 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC19 pair_coeff @atom:SC32_bSC32_aSC32_dSC32_iSC32 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC32-SC31 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-BP4 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C1 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C2 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C3 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C4 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C5 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-N0 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Na pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Nd pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Nda pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-P1 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC33-P2 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 0.740919 4.700000 # SC33-P3 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-P4 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-P5 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Q0 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qa pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qd pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qda pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC1 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC2 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC33_bSC33_aSC33_dSC33_iSC33 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC33 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC3 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC4 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC5 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SN0 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SNa pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SNd pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SNda pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SP1 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC33-SP2 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.555689 4.300000 # SC33-SP3 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SP4 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 0.483987 4.300000 # SC33-SP5 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQ0 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQa pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQd pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.412285 4.300000 # SC33-SQda pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C41 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SC33-C42 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Na1 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 0.645316 4.700000 # SC33-Na2 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qa1 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 0.549714 4.700000 # SC33-Qa2 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC11 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC110 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC111 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC112 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC12 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC13 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC14 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC15 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC16 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC17 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC18 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC19 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC31 pair_coeff @atom:SC33_bSC33_aSC33_dSC33_iSC33 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SC33-SC32 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-BP4 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SP11-C1 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SP11-C2 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C3 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C4 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C5 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP11-N0 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Na pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Nd pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Nda pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P1 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P2 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P3 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-P4 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # SP11-P5 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP11-Q0 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qa pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qd pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qda pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC1 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SP11-SC2 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC3 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC4 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC5 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP11-SN0 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SNa pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SNd pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SNda pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP11_bSP11_aSP11_dSP11_iSP11 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP11 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP1 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP2 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP3 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP11-SP4 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP11-SP5 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP11-SQ0 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP11-SQa pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP11-SQd pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP11-SQda pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C41 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP11-C42 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Na1 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP11-Na2 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qa1 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP11-Qa2 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC11 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC110 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC111 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC112 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC12 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC13 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC14 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC15 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC16 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC17 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC18 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP11-SC19 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC31 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC32 pair_coeff @atom:SP11_bSP11_aSP11_dSP11_iSP11 @atom:SC33_bSC33_aSC33_dSC33_iSC33 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP11-SC33 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:BP4_bBP4_aBP4_dBP4_iBP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-BP4 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C1_bC1_aC1_dC1_iC1 lj/gromacs/coul/gromacs 0.645316 4.700000 # SP12-C1 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C2_bC2_aC2_dC2_iC2 lj/gromacs/coul/gromacs 0.740919 4.700000 # SP12-C2 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C3_bC3_aC3_dC3_iC3 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C3 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C4_bC4_aC4_dC4_iC4 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C4 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C5_bC5_aC5_dC5_iC5 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C5 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:N0_bN0_aN0_dN0_iN0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP12-N0 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Na_bNa_aNa_dNa_iNa lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Na pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Nd_bNd_aNd_dNd_iNd lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Nd pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Nda_bNda_aNda_dNda_iNda lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Nda pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P1_bP1_aP1_dP1_iP1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P1 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P2_bP2_aP2_dP2_iP2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P2 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P3_bP3_aP3_dP3_iP3 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P3 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P4_bP4_aP4_dP4_iP4 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-P4 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:P5_bP5_aP5_dP5_iP5 lj/gromacs/coul/gromacs 1.338434 4.700000 # SP12-P5 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Q0_bQ0_aQ0_dQ0_iQ0 lj/gromacs/coul/gromacs 0.956024 4.700000 # SP12-Q0 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qa_bQa_aQa_dQa_iQa lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qa pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qd_bQd_aQd_dQd_iQd lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qd pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qda_bQda_aQda_dQda_iQda lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qda pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC1_bSC1_aSC1_dSC1_iSC1 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC1 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC2_bSC2_aSC2_dSC2_iSC2 lj/gromacs/coul/gromacs 0.555689 4.300000 # SP12-SC2 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC3_bSC3_aSC3_dSC3_iSC3 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC3 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC4_bSC4_aSC4_dSC4_iSC4 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC4 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC5_bSC5_aSC5_dSC5_iSC5 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC5 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SN0_bSN0_aSN0_dSN0_iSN0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP12-SN0 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SNa_bSNa_aSNa_dSNa_iSNa lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SNa pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SNd_bSNd_aSNd_dSNd_iSNd lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SNd pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SNda_bSNda_aSNda_dSNda_iSNda lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SNda pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP12_bSP12_aSP12_dSP12_iSP12 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP12 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP1_bSP1_aSP1_dSP1_iSP1 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP1 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP2_bSP2_aSP2_dSP2_iSP2 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP2 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP3_bSP3_aSP3_dSP3_iSP3 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP3 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP4_bSP4_aSP4_dSP4_iSP4 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP4 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP5_bSP5_aSP5_dSP5_iSP5 lj/gromacs/coul/gromacs 1.003825 4.300000 # SP12-SP5 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQ0_bSQ0_aSQ0_dSQ0_iSQ0 lj/gromacs/coul/gromacs 0.717018 4.300000 # SP12-SQ0 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQa_bSQa_aSQa_dSQa_iSQa lj/gromacs/coul/gromacs 0.896273 4.300000 # SP12-SQa pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQd_bSQd_aSQd_dSQd_iSQd lj/gromacs/coul/gromacs 0.896273 4.300000 # SP12-SQd pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SQda_bSQda_aSQda_dSQda_iSQda lj/gromacs/coul/gromacs 0.896273 4.300000 # SP12-SQda pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C41_bC4_aC41_dC41_iC41 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C41 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:C42_bC4_aC42_dC42_iC42 lj/gromacs/coul/gromacs 0.836521 4.700000 # SP12-C42 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Na1_bNa1_aNa1_dNa1_iNa1 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Na1 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Na2_bNa2_aNa2_dNa2_iNa2 lj/gromacs/coul/gromacs 1.075527 4.700000 # SP12-Na2 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qa1_bQa1_aQa1_dQa1_iQa1 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qa1 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:Qa2_bQa2_aQa2_dQa2_iQa2 lj/gromacs/coul/gromacs 1.195030 4.700000 # SP12-Qa2 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC11_bSC11_aSC11_dSC11_iSC11 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC11 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC110_bSC110_aSC110_dSC110_iSC110 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC110 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC111_bSC111_aSC111_dSC111_iSC111 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC111 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC112_bSC112_aSC112_dSC112_iSC112 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC112 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC12_bSC12_aSC12_dSC12_iSC12 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC12 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC13_bSC13_aSC13_dSC13_iSC13 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC13 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC14_bSC14_aSC14_dSC14_iSC14 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC14 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC15_bSC15_aSC15_dSC15_iSC15 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC15 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC16_bSC16_aSC16_dSC16_iSC16 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC16 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC17_bSC17_aSC17_dSC17_iSC17 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC17 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC18_bSC18_aSC18_dSC18_iSC18 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC18 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC19_bSC19_aSC19_dSC19_iSC19 lj/gromacs/coul/gromacs 0.483987 4.300000 # SP12-SC19 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC31_bSC31_aSC31_dSC31_iSC31 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC31 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC32_bSC32_aSC32_dSC32_iSC32 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC32 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SC33_bSC33_aSC33_dSC33_iSC33 lj/gromacs/coul/gromacs 0.627391 4.300000 # SP12-SC33 pair_coeff @atom:SP12_bSP12_aSP12_dSP12_iSP12 @atom:SP11_bSP11_aSP11_dSP11_iSP11 lj/gromacs/coul/gromacs 0.806645 4.300000 # SP12-SP11 } # end of nonbonded parameters write_once("In Settings") { # ----- Bonds ----- bond_coeff @bond:C1-C1 harmonic 1.493787 4.700000 # C1-C1 bond_coeff @bond:C1-C3 harmonic 1.493787 4.700000 # C1-C3 bond_coeff @bond:C1-C4 harmonic 1.493787 4.700000 # C1-C4 bond_coeff @bond:C1-Na harmonic 1.493787 4.700000 # C1-Na bond_coeff @bond:C1-Na1 harmonic 1.493787 4.700000 # C1-Na1 bond_coeff @bond:C1-Na2 harmonic 1.493787 4.700000 # C1-Na2 bond_coeff @bond:C1-P5 harmonic 1.493787 4.700000 # C1-P5 bond_coeff @bond:C2-C4 harmonic 1.493787 4.700000 # C2-C4 bond_coeff @bond:C3-P1 harmonic 1.493787 4.700000 # C3-P1 bond_coeff @bond:C4-C4 harmonic 1.493787 4.700000 # C4-C4 bond_coeff @bond:C4-Na harmonic 1.493787 4.700000 # C4-Na bond_coeff @bond:Na-Na harmonic 1.493787 3.700000 # Na-Na bond_coeff @bond:Na-Na1 harmonic 1.493787 3.700000 # Na-Na1 bond_coeff @bond:Na-Na2 harmonic 1.493787 3.700000 # Na-Na2 bond_coeff @bond:Na-Qa harmonic 1.493787 4.700000 # Na-Qa bond_coeff @bond:Na-Qa1 harmonic 1.493787 3.700000 # Na-Qa1 bond_coeff @bond:Na-Qa2 harmonic 1.493787 3.700000 # Na-Qa2 bond_coeff @bond:Na1-Qa harmonic 1.493787 3.700000 # Na1-Qa bond_coeff @bond:Na2-Qa harmonic 1.493787 3.700000 # Na2-Qa bond_coeff @bond:P1-P5 harmonic 1.493787 3.700000 # P1-P5 bond_coeff @bond:P4-Qa harmonic 1.493787 3.700000 # P4-Qa bond_coeff @bond:P5-Qa harmonic 1.493787 4.700000 # P5-Qa bond_coeff @bond:P5-Qa1 harmonic 1.493787 3.700000 # P5-Qa1 bond_coeff @bond:P5-Qa2 harmonic 1.493787 3.700000 # P5-Qa2 bond_coeff @bond:Q0-Qa harmonic 1.493787 4.700000 # Q0-Qa bond_coeff @bond:Qa-Qd harmonic 1.493787 4.700000 # Qa-Qd bond_coeff @bond:C1-C1 harmonic 1.493787 4.700000 # C1-C1 bond_coeff @bond:C1-C3 harmonic 1.493787 4.700000 # C1-C3 bond_coeff @bond:C1-Na harmonic 1.493787 4.700000 # C1-Na bond_coeff @bond:C1-SC12 harmonic 1.493787 4.250000 # C1-SC12 bond_coeff @bond:C1-SC17 harmonic 1.493787 4.250000 # C1-SC17 bond_coeff @bond:Na-SC1 harmonic 1.493787 4.700000 # Na-SC1 bond_coeff @bond:Qa-SC111 harmonic 1.493787 4.250000 # Qa-SC111 bond_coeff @bond:SC1-SC11 harmonic 23.900600 3.410000 # SC1-SC11 bond_coeff @bond:SC1-SC13 harmonic 23.900600 2.030000 # SC1-SC13 bond_coeff @bond:SC1-SC15 harmonic 23.900600 2.420000 # SC1-SC15 bond_coeff @bond:SC1-SC16 harmonic 23.900600 2.940000 # SC1-SC16 bond_coeff @bond:SC1-SC17 harmonic 23.900600 4.060000 # SC1-SC17 bond_coeff @bond:SC1-SC18 harmonic 23.900600 2.030000 # SC1-SC18 bond_coeff @bond:SC1-SC3 harmonic 23.900600 2.600000 # SC1-SC3 bond_coeff @bond:SC1-SC32 harmonic 23.900600 3.460000 # SC1-SC32 bond_coeff @bond:SC1-SP1 harmonic 23.900600 2.420000 # SC1-SP1 bond_coeff @bond:SC11-SC12 harmonic 23.900600 5.440000 # SC11-SC12 bond_coeff @bond:SC11-SC13 harmonic 23.900600 2.130000 # SC11-SC13 bond_coeff @bond:SC11-SC14 harmonic 23.900600 2.940000 # SC11-SC14 bond_coeff @bond:SC11-SC31 harmonic 23.900600 2.720000 # SC11-SC31 bond_coeff @bond:SC11-SP1 harmonic 23.900600 6.040000 # SC11-SP1 bond_coeff @bond:SC110-SC3 harmonic 23.900600 2.600000 # SC110-SC3 bond_coeff @bond:SC110-SP1 harmonic 23.900600 2.420000 # SC110-SP1 bond_coeff @bond:SC110-SP11 harmonic 23.900600 3.410000 # SC110-SP11 bond_coeff @bond:SC111-SC112 harmonic 23.900600 3.680000 # SC111-SC112 bond_coeff @bond:SC111-SP11 harmonic 23.900600 5.440000 # SC111-SP11 bond_coeff @bond:SC111-SP12 harmonic 23.900600 4.060000 # SC111-SP12 bond_coeff @bond:SC112-SP1 harmonic 23.900600 2.030000 # SC112-SP1 bond_coeff @bond:SC112-SP11 harmonic 23.900600 2.130000 # SC112-SP11 bond_coeff @bond:SC12-SC13 harmonic 23.900600 3.680000 # SC12-SC13 bond_coeff @bond:SC12-SC14 harmonic 23.900600 4.060000 # SC12-SC14 bond_coeff @bond:SC14-SC31 harmonic 23.900600 3.460000 # SC14-SC31 bond_coeff @bond:SC15-SC16 harmonic 23.900600 3.410000 # SC15-SC16 bond_coeff @bond:SC15-SC3 harmonic 23.900600 2.600000 # SC15-SC3 bond_coeff @bond:SC16-SC17 harmonic 23.900600 5.440000 # SC16-SC17 bond_coeff @bond:SC16-SC18 harmonic 23.900600 2.130000 # SC16-SC18 bond_coeff @bond:SC16-SC19 harmonic 23.900600 6.040000 # SC16-SC19 bond_coeff @bond:SC16-SC32 harmonic 23.900600 2.720000 # SC16-SC32 bond_coeff @bond:SC17-SC18 harmonic 23.900600 3.680000 # SC17-SC18 bond_coeff @bond:SC19-SC32 harmonic 23.900600 4.930000 # SC19-SC32 bond_coeff @bond:SC31-SP1 harmonic 23.900600 4.930000 # SC31-SP1 bond_coeff @bond:SC33-SP1 harmonic 23.900600 4.930000 # SC33-SP1 bond_coeff @bond:SC33-SP11 harmonic 23.900600 2.720000 # SC33-SP11 bond_coeff @bond:SC33-SP12 harmonic 23.900600 3.460000 # SC33-SP12 bond_coeff @bond:SP1-SP11 harmonic 23.900600 6.040000 # SP1-SP11 bond_coeff @bond:SP11-SP12 harmonic 23.900600 2.940000 # SP11-SP12 } write_once("Data Bonds By Type") { @bond:C1-C1 @atom:*_bC1_a*_d*_i* @atom:*_bC1_a*_d*_i* @bond:C1-C3 @atom:*_bC1_a*_d*_i* @atom:*_bC3_a*_d*_i* @bond:C1-C4 @atom:*_bC1_a*_d*_i* @atom:*_bC4_a*_d*_i* @bond:C1-Na @atom:*_bC1_a*_d*_i* @atom:*_bNa_a*_d*_i* @bond:C1-Na1 @atom:*_bC1_a*_d*_i* @atom:*_bNa1_a*_d*_i* @bond:C1-Na2 @atom:*_bC1_a*_d*_i* @atom:*_bNa2_a*_d*_i* @bond:C1-P5 @atom:*_bC1_a*_d*_i* @atom:*_bP5_a*_d*_i* @bond:C2-C4 @atom:*_bC2_a*_d*_i* @atom:*_bC4_a*_d*_i* @bond:C3-P1 @atom:*_bC3_a*_d*_i* @atom:*_bP1_a*_d*_i* @bond:C4-C4 @atom:*_bC4_a*_d*_i* @atom:*_bC4_a*_d*_i* @bond:C4-Na @atom:*_bC4_a*_d*_i* @atom:*_bNa_a*_d*_i* @bond:Na-Na @atom:*_bNa_a*_d*_i* @atom:*_bNa_a*_d*_i* @bond:Na-Na1 @atom:*_bNa_a*_d*_i* @atom:*_bNa1_a*_d*_i* @bond:Na-Na2 @atom:*_bNa_a*_d*_i* @atom:*_bNa2_a*_d*_i* @bond:Na-Qa @atom:*_bNa_a*_d*_i* @atom:*_bQa_a*_d*_i* @bond:Na-Qa1 @atom:*_bNa_a*_d*_i* @atom:*_bQa1_a*_d*_i* @bond:Na-Qa2 @atom:*_bNa_a*_d*_i* @atom:*_bQa2_a*_d*_i* @bond:Na1-Qa @atom:*_bNa1_a*_d*_i* @atom:*_bQa_a*_d*_i* @bond:Na2-Qa @atom:*_bNa2_a*_d*_i* @atom:*_bQa_a*_d*_i* @bond:P1-P5 @atom:*_bP1_a*_d*_i* @atom:*_bP5_a*_d*_i* @bond:P4-Qa @atom:*_bP4_a*_d*_i* @atom:*_bQa_a*_d*_i* @bond:P5-Qa @atom:*_bP5_a*_d*_i* @atom:*_bQa_a*_d*_i* @bond:P5-Qa1 @atom:*_bP5_a*_d*_i* @atom:*_bQa1_a*_d*_i* @bond:P5-Qa2 @atom:*_bP5_a*_d*_i* @atom:*_bQa2_a*_d*_i* @bond:Q0-Qa @atom:*_bQ0_a*_d*_i* @atom:*_bQa_a*_d*_i* @bond:Qa-Qd @atom:*_bQa_a*_d*_i* @atom:*_bQd_a*_d*_i* @bond:C1-C1 @atom:*_bC1_a*_d*_i* @atom:*_bC1_a*_d*_i* @bond:C1-C3 @atom:*_bC1_a*_d*_i* @atom:*_bC3_a*_d*_i* @bond:C1-Na @atom:*_bC1_a*_d*_i* @atom:*_bNa_a*_d*_i* @bond:C1-SC12 @atom:*_bC1_a*_d*_i* @atom:*_bSC12_a*_d*_i* @bond:C1-SC17 @atom:*_bC1_a*_d*_i* @atom:*_bSC17_a*_d*_i* @bond:Na-SC1 @atom:*_bNa_a*_d*_i* @atom:*_bSC1_a*_d*_i* @bond:Qa-SC111 @atom:*_bQa_a*_d*_i* @atom:*_bSC111_a*_d*_i* @bond:SC1-SC11 @atom:*_bSC1_a*_d*_i* @atom:*_bSC11_a*_d*_i* @bond:SC1-SC13 @atom:*_bSC1_a*_d*_i* @atom:*_bSC13_a*_d*_i* @bond:SC1-SC15 @atom:*_bSC1_a*_d*_i* @atom:*_bSC15_a*_d*_i* @bond:SC1-SC16 @atom:*_bSC1_a*_d*_i* @atom:*_bSC16_a*_d*_i* @bond:SC1-SC17 @atom:*_bSC1_a*_d*_i* @atom:*_bSC17_a*_d*_i* @bond:SC1-SC18 @atom:*_bSC1_a*_d*_i* @atom:*_bSC18_a*_d*_i* @bond:SC1-SC3 @atom:*_bSC1_a*_d*_i* @atom:*_bSC3_a*_d*_i* @bond:SC1-SC32 @atom:*_bSC1_a*_d*_i* @atom:*_bSC32_a*_d*_i* @bond:SC1-SP1 @atom:*_bSC1_a*_d*_i* @atom:*_bSP1_a*_d*_i* @bond:SC11-SC12 @atom:*_bSC11_a*_d*_i* @atom:*_bSC12_a*_d*_i* @bond:SC11-SC13 @atom:*_bSC11_a*_d*_i* @atom:*_bSC13_a*_d*_i* @bond:SC11-SC14 @atom:*_bSC11_a*_d*_i* @atom:*_bSC14_a*_d*_i* @bond:SC11-SC31 @atom:*_bSC11_a*_d*_i* @atom:*_bSC31_a*_d*_i* @bond:SC11-SP1 @atom:*_bSC11_a*_d*_i* @atom:*_bSP1_a*_d*_i* @bond:SC110-SC3 @atom:*_bSC110_a*_d*_i* @atom:*_bSC3_a*_d*_i* @bond:SC110-SP1 @atom:*_bSC110_a*_d*_i* @atom:*_bSP1_a*_d*_i* @bond:SC110-SP11 @atom:*_bSC110_a*_d*_i* @atom:*_bSP11_a*_d*_i* @bond:SC111-SC112 @atom:*_bSC111_a*_d*_i* @atom:*_bSC112_a*_d*_i* @bond:SC111-SP11 @atom:*_bSC111_a*_d*_i* @atom:*_bSP11_a*_d*_i* @bond:SC111-SP12 @atom:*_bSC111_a*_d*_i* @atom:*_bSP12_a*_d*_i* @bond:SC112-SP1 @atom:*_bSC112_a*_d*_i* @atom:*_bSP1_a*_d*_i* @bond:SC112-SP11 @atom:*_bSC112_a*_d*_i* @atom:*_bSP11_a*_d*_i* @bond:SC12-SC13 @atom:*_bSC12_a*_d*_i* @atom:*_bSC13_a*_d*_i* @bond:SC12-SC14 @atom:*_bSC12_a*_d*_i* @atom:*_bSC14_a*_d*_i* @bond:SC14-SC31 @atom:*_bSC14_a*_d*_i* @atom:*_bSC31_a*_d*_i* @bond:SC15-SC16 @atom:*_bSC15_a*_d*_i* @atom:*_bSC16_a*_d*_i* @bond:SC15-SC3 @atom:*_bSC15_a*_d*_i* @atom:*_bSC3_a*_d*_i* @bond:SC16-SC17 @atom:*_bSC16_a*_d*_i* @atom:*_bSC17_a*_d*_i* @bond:SC16-SC18 @atom:*_bSC16_a*_d*_i* @atom:*_bSC18_a*_d*_i* @bond:SC16-SC19 @atom:*_bSC16_a*_d*_i* @atom:*_bSC19_a*_d*_i* @bond:SC16-SC32 @atom:*_bSC16_a*_d*_i* @atom:*_bSC32_a*_d*_i* @bond:SC17-SC18 @atom:*_bSC17_a*_d*_i* @atom:*_bSC18_a*_d*_i* @bond:SC19-SC32 @atom:*_bSC19_a*_d*_i* @atom:*_bSC32_a*_d*_i* @bond:SC31-SP1 @atom:*_bSC31_a*_d*_i* @atom:*_bSP1_a*_d*_i* @bond:SC33-SP1 @atom:*_bSC33_a*_d*_i* @atom:*_bSP1_a*_d*_i* @bond:SC33-SP11 @atom:*_bSC33_a*_d*_i* @atom:*_bSP11_a*_d*_i* @bond:SC33-SP12 @atom:*_bSC33_a*_d*_i* @atom:*_bSP12_a*_d*_i* @bond:SP1-SP11 @atom:*_bSP1_a*_d*_i* @atom:*_bSP11_a*_d*_i* @bond:SP11-SP12 @atom:*_bSP11_a*_d*_i* @atom:*_bSP12_a*_d*_i* } # end of bonds write_once("In Settings") { # ----- Angles ----- angle_coeff @angle:C1-C1-C1 cosine/squared 2.987575 180.000000 # C1-C1-C1 angle_coeff @angle:C1-C1-C3 cosine/squared 2.987575 180.000000 # C1-C1-C3 angle_coeff @angle:C1-C1-Na cosine/squared 2.987575 180.000000 # C1-C1-Na angle_coeff @angle:C1-C1-Na1 cosine/squared 2.987575 180.000000 # C1-C1-Na1 angle_coeff @angle:C1-C1-Na2 cosine/squared 2.987575 180.000000 # C1-C1-Na2 angle_coeff @angle:C1-C1-P5 cosine/squared 2.987575 180.000000 # C1-C1-P5 angle_coeff @angle:C1-C3-C1 cosine/squared 5.377635 120.000000 # C1-C3-C1 angle_coeff @angle:C1-C3-P1 cosine/squared 5.377635 180.000000 # C1-C3-P1 angle_coeff @angle:C1-C4-C41 cosine/squared 5.377635 120.000000 # C1-C4-C41 angle_coeff @angle:C1-C4-C42 cosine/squared 5.377635 120.000000 # C1-C4-C42 angle_coeff @angle:C1-C41-C4 cosine/squared 1.195030 100.000000 # C1-C41-C4 angle_coeff @angle:C1-C42-C4 cosine/squared 1.195030 100.000000 # C1-C42-C4 angle_coeff @angle:C1-Na-Qa cosine/squared 2.987575 180.000000 # C1-Na-Qa angle_coeff @angle:C1-Na-Qa1 cosine/squared 2.987575 180.000000 # C1-Na-Qa1 angle_coeff @angle:C1-Na-Qa2 cosine/squared 2.987575 180.000000 # C1-Na-Qa2 angle_coeff @angle:C1-Na1-Qa cosine/squared 2.987575 180.000000 # C1-Na1-Qa angle_coeff @angle:C1-Na2-Qa cosine/squared 2.987575 180.000000 # C1-Na2-Qa angle_coeff @angle:C1-P5-Qa cosine/squared 2.987575 180.000000 # C1-P5-Qa angle_coeff @angle:C2-C4-C4 cosine/squared 5.377635 120.000000 # C2-C4-C4 angle_coeff @angle:C4-C4-C4 cosine/squared 1.195030 100.000000 # C4-C4-C4 angle_coeff @angle:C4-C4-Na cosine/squared 1.195030 100.000000 # C4-C4-Na angle_coeff @angle:C4-Na-Qa cosine/squared 2.987575 180.000000 # C4-Na-Qa angle_coeff @angle:C41-C1-Na cosine/squared 2.987575 180.000000 # C41-C1-Na angle_coeff @angle:C42-C1-Na cosine/squared 2.987575 180.000000 # C42-C1-Na angle_coeff @angle:Na-Na-Qa cosine/squared 2.987575 120.000000 # Na-Na-Qa angle_coeff @angle:Na-Na-Qa1 cosine/squared 2.987575 120.000000 # Na-Na-Qa1 angle_coeff @angle:Na-Na-Qa2 cosine/squared 2.987575 120.000000 # Na-Na-Qa2 angle_coeff @angle:Na-Na1-Qa cosine/squared 2.987575 120.000000 # Na-Na1-Qa angle_coeff @angle:Na-Na2-Qa cosine/squared 2.987575 120.000000 # Na-Na2-Qa angle_coeff @angle:P1-P5-Qa cosine/squared 2.987575 120.000000 # P1-P5-Qa angle_coeff @angle:C1-C1-C3 cosine/squared 2.987575 180.000000 # C1-C1-C3 angle_coeff @angle:C1-C3-C1 cosine/squared 5.377635 120.000000 # C1-C3-C1 angle_coeff @angle:C1-Na-SC19 cosine/squared 2.987575 180.000000 # C1-Na-SC19 angle_coeff @angle:C1-SC12-SC11 cosine/squared 2.987575 180.000000 # C1-SC12-SC11 angle_coeff @angle:C1-SC17-SC16 cosine/squared 2.987575 180.000000 # C1-SC17-SC16 angle_coeff @angle:C3-C1-Na cosine/squared 2.987575 180.000000 # C3-C1-Na angle_coeff @angle:Qa-SC111-SP11 cosine/squared 2.987575 180.000000 # Qa-SC111-SP11 } write_once("Data Angles By Type") { @angle:C1-C1-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @angle:C1-C1-C3 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @angle:C1-C1-Na @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @angle:C1-C1-Na1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa1_d*_i* @angle:C1-C1-Na2 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa2_d*_i* @angle:C1-C1-P5 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aP5_d*_i* @angle:C1-C3-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* @angle:C1-C3-P1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aP1_d*_i* @angle:C1-C4-C41 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC41_d*_i* @angle:C1-C4-C42 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC42_d*_i* @angle:C1-C41-C4 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC41_d*_i* @atom:*_b*_aC4_d*_i* @angle:C1-C42-C4 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC42_d*_i* @atom:*_b*_aC4_d*_i* @angle:C1-Na-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa_d*_i* @angle:C1-Na-Qa1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa1_d*_i* @angle:C1-Na-Qa2 @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa2_d*_i* @angle:C1-Na1-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa1_d*_i* @atom:*_b*_aQa_d*_i* @angle:C1-Na2-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa2_d*_i* @atom:*_b*_aQa_d*_i* @angle:C1-P5-Qa @atom:*_b*_aC1_d*_i* @atom:*_b*_aP5_d*_i* @atom:*_b*_aQa_d*_i* @angle:C2-C4-C4 @atom:*_b*_aC2_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @angle:C4-C4-C4 @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @angle:C4-C4-Na @atom:*_b*_aC4_d*_i* @atom:*_b*_aC4_d*_i* @atom:*_b*_aNa_d*_i* @angle:C4-Na-Qa @atom:*_b*_aC4_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa_d*_i* @angle:C41-C1-Na @atom:*_b*_aC41_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @angle:C42-C1-Na @atom:*_b*_aC42_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @angle:Na-Na-Qa @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa_d*_i* @angle:Na-Na-Qa1 @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa1_d*_i* @angle:Na-Na-Qa2 @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aQa2_d*_i* @angle:Na-Na1-Qa @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa1_d*_i* @atom:*_b*_aQa_d*_i* @angle:Na-Na2-Qa @atom:*_b*_aNa_d*_i* @atom:*_b*_aNa2_d*_i* @atom:*_b*_aQa_d*_i* @angle:P1-P5-Qa @atom:*_b*_aP1_d*_i* @atom:*_b*_aP5_d*_i* @atom:*_b*_aQa_d*_i* @angle:C1-C1-C3 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @angle:C1-C3-C1 @atom:*_b*_aC1_d*_i* @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* @angle:C1-Na-SC19 @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @atom:*_b*_aSC19_d*_i* @angle:C1-SC12-SC11 @atom:*_b*_aC1_d*_i* @atom:*_b*_aSC12_d*_i* @atom:*_b*_aSC11_d*_i* @angle:C1-SC17-SC16 @atom:*_b*_aC1_d*_i* @atom:*_b*_aSC17_d*_i* @atom:*_b*_aSC16_d*_i* @angle:C3-C1-Na @atom:*_b*_aC3_d*_i* @atom:*_b*_aC1_d*_i* @atom:*_b*_aNa_d*_i* @angle:Qa-SC111-SP11 @atom:*_b*_aQa_d*_i* @atom:*_b*_aSC111_d*_i* @atom:*_b*_aSP11_d*_i* } # end of angles write_once("In Init") { # Warning: This is a very generic "In Init" section, further # modification prior to any simulation is extremely likely units real atom_style full bond_style hybrid harmonic angle_style hybrid cosine/squared pair_style hybrid lj/gromacs/coul/gromacs 9 12 0.000001 12 special_bonds lj/coul 0.0 1.0 1.0 dielectric 15.0 } # end init } # MARTINI # OPTIONAL: # Generate a file ("log.cite.martini") containing a link to several papers # describing the MARTINI force field (and its implemention in moltemplate). write_once("log.cite.martini") { In case it is helpful, here is a list of papers relevant to the implementation of the MARTINI force field used in moltemplate. The MARTINI force field parameters in moltemplate were not taken from the original MARTINI sources. Instead, they were copied from the files in the EMC software (which also can be used to prepare MARTINI simulations). So if you use MARTINI with moltemplate, please cite the EMC paper as well: - P.J. in ‘t Veld and G.C. Rutledge, Macromolecules 2003, 36, 7358 https://doi.org/10.1021/ma0346658 The main paper for the MARTINI force field appears to be this one: - S. J. Marrink, H. J. Risselada, S. Yefimov, D. P. Tieleman, and A. H. de Vries, J.Phys.Chem.B, 111:7812-7824, 2007 https://doi.org/10.1021/jp071097f If you include cholesterol molecules with MARTINI, then also cite: - S.J. Marrink, A.H. de Vries, T.A. Harroun, J. Katsaras, S.R. Wassall. JACS, 130:10-11, 2008. https://doi.org/10.1021/ja076641c A more comprehensive list of papers describing MARTINI development can be found here: http://cgmartini.nl/index.php/publications } moltemplate-2.22.4/moltemplate/force_fields/martini_original_format/000077500000000000000000000000001505070741300257745ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/martini_original_format/README.txt000066400000000000000000000051561505070741300275010ustar00rootroot00000000000000The files in this directory are used to create the "martini.lt" file (containing MARTINI force field parameters for moltemplate). These .PRM files are distributed with "EMC" written by Pieter J. in 't Veld. The original MARTINI files are distributed at http://cgmartini.nl Conversion from EMC (.PRM) format to moltemplate (.LT) format was done using the "emcprm2lt.py" script written by David Stelter. Here is an example how to use the emcprm2lt.py script: -------------------------------- Step 1: ../convert_EMC_files_to_LT_files/emcprm2lt.py martini.prm lipids.prm ions.prm cholesterol.prm --bond-style=harmonic --angle-style=cosine/squared --pair-style=lj/gromacs/coul/gromacs --name=martini -------------------------------- Step 2: The MARTINI force field uses custom "special_bonds" settings and electrostatics settings. We must override the "pair_style" and "special_bonds" commands, as well as customize the relative dielectric constant. echo 'MARTINI { # append overriding settings to the force field' >> martini.lt echo ' write_once("In Init"){' >> martini.lt echo ' pair_style hybrid lj/gromacs/coul/gromacs 9 12 0.000001 12' >> martini.lt echo ' special_bonds lj/coul 0.0 1.0 1.0' >> martini.lt echo ' dielectric 15.0' >> martini.lt echo ' }' >> martini.lt echo '}' >> martini.lt -------------------------------- This will generate a file named "martini.lt" which (in this example) only includes the force field parameters for lipids, ions, and cholestrol. Later you can define new molecules in moltemplate using: import "martini.lt" NewMolecule inherits MARTINI { write("Data Atoms") {...atom coordinates and types go here...} write("Data Bond List") {...list of bonds goes here...} } See "DOPC.lt" in /examples/coarse_grained/MARTINI_examples/ for more details. (Note: The rigid bond constraints used for cholesterol in the original MARTINI model for cholesterol have been replaced by stiff but flexible bonds. There is a trade-off between increasing the stiffness of the bonds and using larger time steps. To alter the stiffness of the bonds edit the "ITEM BOND" section of the "cholesterol.prm", edit the "k" parameters (3rd column, for the "S..." entries, and run "emcprm2lt.py" again.) ---- Credits: ---- emcprm2lt.py was written by David Stelter EMC was written by Pieter J. in 't Veld MARTINI was created by S.J. Marrink and coworkers (http://cgmartini.nl) ---- additional citation request ---- Since we borrowed force field parameters from files distributed with EMC, if you use files generated by "emcprm2lt.py", please also cite the EMC paper: P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358 moltemplate-2.22.4/moltemplate/force_fields/martini_original_format/aminoacids.prm000066400000000000000000000045341505070741300306310ustar00rootroot00000000000000# # Martini interaction parameters using martini.21642.tmp # converted by emc_martini.pl v1.4, October 16, 2019 by Pieter J. in 't Veld # to be used in conjuction with EMC v9.4.4 or higher # # Force field definition ITEM DEFINE FFNAME MARTINI FFTYPE COARSE VERSION 2011 CREATED Oct 2019 LENGTH NANOMETER ENERGY KJ/MOL DENSITY G/CC MIX NONE NBONDED 1 INNER 0.9 CUTOFF 1.2 PAIR14 OFF ANGLE WARN TORSION IGNORE ITEM END # Masses ITEM MASS # type mass element ncons charge comment P51 72 P5 2 0 polar P52 72 P5 2 0 polar P53 72 P5 2 0 polar P54 72 P5 2 0 polar P55 72 P5 2 0 polar P56 72 P5 2 0 polar P57 72 P5 2 0 polar P58 72 P5 2 0 polar P59 72 P5 2 0 polar ITEM END # Typing equivalences ITEM EQUIVALENCE # type pair incr bond angle torsion improper P51 P5 P51 P51 P51 P51 P52 P5 P52 P52 P52 P52 P53 P5 P53 P53 P53 P53 P54 P5 P54 P54 P54 P54 P55 P5 P55 P55 P55 P55 P56 P5 P56 P56 P56 P56 P57 P5 P57 P57 P57 P57 P58 P5 P58 P58 P58 P58 P59 P5 P59 P59 P59 P59 ITEM END # Bond parameters ITEM BOND # type1 type2 k l0 AC1 P5 7500 0.33 AC1 P51 20000 0.31 AC2 P5 20000 0.265 AC2 P53 7500 0.3 C3 P1 5000 0.28 C3 P5 5000 0.33 C3 Qd 5000 0.28 C5 P5 7500 0.31 C5 P52 2500 0.4 N0 P4 5000 0.34 N0 P5 5000 0.33 N0 Qd 5000 0.34 P1 P5 5000 0.4 P1 P55 20000 0.26 P1 P56 7500 0.25 P3 P5 7500 0.32 P4 P5 5000 0.4 P5 P5 5000 0.32 P5 Qa 7500 0.32 P5 SC4 7500 0.32 P54 Qa 5000 0.4 P57 SC4 7500 0.31 P58 SC4 5000 0.32 P59 SC4 5000 0.3 SC4 SC4 20000 0.27 SC4 SP1 20000 0.27 SP1 SP1 20000 0.27 ITEM END # Angle parameters ITEM ANGLE # type1 type2 type3 k theta0 P1 C3 P5 25 180 P4 N0 P5 25 180 P5 C3 Qd 25 180 P5 N0 Qd 25 180 P5 SC4 SP1 50 150 P57 SC4 SC4 50 150 P58 SC4 SC4 50 150 P58 SC4 SP1 50 150 P59 SC4 SC4 50 90 P59 SC4 SP1 50 210 ITEM END # Improper parameters ITEM IMPROPER # type1 type2 type3 type4 k psi0 P5 SC4 SP1 SP1 50 0 P57 SC4 SC4 SC4 50 0 P58 SC4 SC4 SP1 50 0 P59 SC4 SC4 SP1 50 0 SC4 SC4 SC4 SP1 200 0 ITEM END # Templates ITEM TEMPLATES # name smiles ALA [P4] ARG [P5][N0][Qd+1] ARG0 [P5][N0][P4] ASN [P5][P5] ASP [P5][Qa-1] ASP0 [P5][P3] CYS [P5][C5] GLN [P5][P4] GLU [P54][Qa-1] GLU0 [P5][P1] GLY [P5] HIS [P5][SC4]1[SP1][SP1]1 ILE [P51][AC1] LEU [P5][AC1] LYS [P5][C3][Qd+1] LYS0 [P5][C3][P1] MET [P52][C5] PHE [P57][SC4]1[SC4][SC4]1 PRO [P53][AC2] SER [P56][P1] THR [P55][P1] TRP [P59][SC4]2[SP1]1[SC4]2[SC4]1 TYR [P58][SC4]1[SC4][SP1]1 VAL [P5][AC2] ITEM END moltemplate-2.22.4/moltemplate/force_fields/martini_original_format/cholesterol.prm000066400000000000000000000074451505070741300310510ustar00rootroot00000000000000# # Martini interaction parameters using martini.21644.tmp # converted by emc_martini.pl v1.4, October 16, 2019 by Pieter J. in 't Veld # to be used in conjuction with EMC v9.4.4 or higher # # Force field definition ITEM DEFINE FFNAME MARTINI FFTYPE COARSE VERSION 2011 CREATED Oct 2019 LENGTH NANOMETER ENERGY KJ/MOL DENSITY G/CC MIX NONE NBONDED 1 INNER 0.9 CUTOFF 1.2 PAIR14 OFF ANGLE WARN TORSION IGNORE ITEM END # Masses ITEM MASS # type mass element ncons charge comment SC11 54 SC1 2 0 ring apolar SC110 54 SC1 2 0 ring apolar SC111 54 SC1 2 0 ring apolar SC112 54 SC1 2 0 ring apolar SC12 54 SC1 2 0 ring apolar SC13 54 SC1 2 0 ring apolar SC14 54 SC1 2 0 ring apolar SC15 54 SC1 2 0 ring apolar SC16 54 SC1 2 0 ring apolar SC17 54 SC1 2 0 ring apolar SC18 54 SC1 2 0 ring apolar SC19 54 SC1 2 0 ring apolar SC31 54 SC3 2 0 ring apolar SC32 54 SC3 2 0 ring apolar SC33 54 SC3 2 0 ring apolar SP11 54 SP1 2 0 ring polar SP12 54 SP1 2 0 ring polar ITEM END # Typing equivalences ITEM EQUIVALENCE # type pair incr bond angle torsion improper SC11 SC1 SC11 SC11 SC11 SC11 SC110 SC1 SC110 SC110 SC110 SC110 SC111 SC1 SC111 SC111 SC111 SC111 SC112 SC1 SC112 SC112 SC112 SC112 SC12 SC1 SC12 SC12 SC12 SC12 SC13 SC1 SC13 SC13 SC13 SC13 SC14 SC1 SC14 SC14 SC14 SC14 SC15 SC1 SC15 SC15 SC15 SC15 SC16 SC1 SC16 SC16 SC16 SC16 SC17 SC1 SC17 SC17 SC17 SC17 SC18 SC1 SC18 SC18 SC18 SC18 SC19 SC1 SC19 SC19 SC19 SC19 SC31 SC3 SC31 SC31 SC31 SC31 SC32 SC3 SC32 SC32 SC32 SC32 SC33 SC3 SC33 SC33 SC33 SC33 SP11 SP1 SP11 SP11 SP11 SP11 SP12 SP1 SP12 SP12 SP12 SP12 ITEM END # Bond parameters ITEM BOND # type1 type2 k l0 C1 C1 1250 0.47 C1 C3 1250 0.47 C1 Na 1250 0.47 C1 SC12 1250 0.425 C1 SC17 1250 0.425 Na SC1 1250 0.47 Qa SC111 1250 0.425 SC1 SC11 20000 0.341 SC1 SC13 20000 0.203 SC1 SC15 20000 0.242 SC1 SC16 20000 0.294 SC1 SC17 20000 0.406 SC1 SC18 20000 0.203 SC1 SC3 20000 0.26 SC1 SC32 20000 0.346 SC1 SP1 20000 0.242 SC11 SC12 20000 0.544 SC11 SC13 20000 0.213 SC11 SC14 20000 0.294 SC11 SC31 20000 0.272 SC11 SP1 20000 0.604 SC110 SC3 20000 0.26 SC110 SP1 20000 0.242 SC110 SP11 20000 0.341 SC111 SC112 20000 0.368 SC111 SP11 20000 0.544 SC111 SP12 20000 0.406 SC112 SP1 20000 0.203 SC112 SP11 20000 0.213 SC12 SC13 20000 0.368 SC12 SC14 20000 0.406 SC14 SC31 20000 0.346 SC15 SC16 20000 0.341 SC15 SC3 20000 0.26 SC16 SC17 20000 0.544 SC16 SC18 20000 0.213 SC16 SC19 20000 0.604 SC16 SC32 20000 0.272 SC17 SC18 20000 0.368 SC19 SC32 20000 0.493 SC31 SP1 20000 0.493 SC33 SP1 20000 0.493 SC33 SP11 20000 0.272 SC33 SP12 20000 0.346 SP1 SP11 20000 0.604 SP11 SP12 20000 0.294 ITEM END # Angle parameters ITEM ANGLE # type1 type2 type3 k theta0 C1 C1 C3 25 180 C1 C3 C1 45 120 C1 Na SC19 25 180 C1 SC12 SC11 25 180 C1 SC17 SC16 25 180 C3 C1 Na 25 180 Qa SC111 SP11 25 180 ITEM END # Improper parameters ITEM IMPROPER # type1 type2 type3 type4 k psi0 SC1 SC11 SC31 SP1 300 45 SC1 SC11 SP1 SC31 300 -45 SC11 SC12 SC14 SC31 100 0 SC110 SC33 SP1 SP11 300 45 SC110 SC33 SP11 SP1 300 -45 SC112 SC111 SP11 SP12 300 -45 SC112 SC111 SP12 SP11 300 45 SC13 SC11 SC12 SC14 300 45 SC13 SC11 SC14 SC12 300 -45 SC15 SC16 SC19 SC32 300 -45 SC15 SC16 SC32 SC19 300 45 SC16 SC1 SC32 SC17 100 0 SC18 SC1 SC16 SC17 300 45 SC18 SC1 SC17 SC16 300 -45 SC19 SC1 SC16 SC32 100 0 SC19 SC1 SC17 SC32 100 0 SC19 SC1 SC32 SC16 100 0 SC31 SC11 SC14 SC12 100 0 SC32 SC1 SC17 SC16 100 0 SC33 SC111 SP11 SP12 100 0 SP1 SC11 SC14 SC31 100 0 SP1 SC11 SC31 SC14 100 0 SP1 SC111 SC33 SP12 100 0 SP1 SC12 SC31 SC14 100 0 SP1 SC33 SP11 SP12 100 0 SP1 SC33 SP12 SP11 100 0 SP11 SC111 SP12 SC33 100 0 ITEM END # Templates ITEM TEMPLATES # name smiles CHOA [SP1]57[SC110]6[SC33]47[SP11]1356[SP12]24[SC112]3[SC111]12[Qa-1] CHOL [SP1]57[SC1]6[SC31]47[SC11]1356[SC14]24[SC13]3[SC12]12[C1] CO [SC19]57([SC15]6[SC32]47[SC16]1356[SC1]24[SC18]3[SC17]12[C1])[Na][C1][C3][C1][C1] ITEM END moltemplate-2.22.4/moltemplate/force_fields/martini_original_format/ions.prm000066400000000000000000000010141505070741300274600ustar00rootroot00000000000000# # Martini interaction parameters using martini.21646.tmp # converted by emc_martini.pl v1.4, October 16, 2019 by Pieter J. in 't Veld # to be used in conjuction with EMC v9.4.4 or higher # # Force field definition ITEM DEFINE FFNAME MARTINI FFTYPE COARSE VERSION 2011 CREATED Oct 2019 LENGTH NANOMETER ENERGY KJ/MOL DENSITY G/CC MIX NONE NBONDED 1 INNER 0.9 CUTOFF 1.2 PAIR14 OFF ANGLE WARN TORSION IGNORE ITEM END # Templates ITEM TEMPLATES # name smiles CA+ [Qd+2] CL- [Qa-1] NA+ [Qd+1] NC3+ [Q0+1] ITEM END moltemplate-2.22.4/moltemplate/force_fields/martini_original_format/lipids.prm000066400000000000000000000064551505070741300300120ustar00rootroot00000000000000# # Martini interaction parameters using martini.21648.tmp # converted by emc_martini.pl v1.4, October 16, 2019 by Pieter J. in 't Veld # to be used in conjuction with EMC v9.4.4 or higher # # Force field definition ITEM DEFINE FFNAME MARTINI FFTYPE COARSE VERSION 2011 CREATED Oct 2019 LENGTH NANOMETER ENERGY KJ/MOL DENSITY G/CC MIX NONE NBONDED 1 INNER 0.9 CUTOFF 1.2 PAIR14 OFF ANGLE WARN TORSION IGNORE ITEM END # Masses ITEM MASS # type mass element ncons charge comment C41 72 C4 2 0 apolar C42 72 C4 2 0 apolar Na1 72 Na 2 0 intermediate Na2 72 Na 2 0 intermediate Qa1 72 Qa 2 0 charged Qa2 72 Qa 2 0 charged ITEM END # Typing equivalences ITEM EQUIVALENCE # type pair incr bond angle torsion improper C41 C4 C4 C41 C41 C41 C42 C4 C4 C42 C42 C42 Na1 Na Na1 Na1 Na1 Na1 Na2 Na Na2 Na2 Na2 Na2 Qa1 Qa Qa1 Qa1 Qa1 Qa1 Qa2 Qa Qa2 Qa2 Qa2 Qa2 ITEM END # Bond parameters ITEM BOND # type1 type2 k l0 C1 C1 1250 0.47 C1 C3 1250 0.47 C1 C4 1250 0.47 C1 Na 1250 0.47 C1 Na1 1250 0.47 C1 Na2 1250 0.47 C1 P5 1250 0.47 C2 C4 1250 0.47 C3 P1 1250 0.47 C4 C4 1250 0.47 C4 Na 1250 0.47 Na Na 1250 0.37 Na Na1 1250 0.37 Na Na2 1250 0.37 Na Qa 1250 0.47 Na Qa1 1250 0.37 Na Qa2 1250 0.37 Na1 Qa 1250 0.37 Na2 Qa 1250 0.37 P1 P5 1250 0.37 P4 Qa 1250 0.37 P5 Qa 1250 0.47 P5 Qa1 1250 0.37 P5 Qa2 1250 0.37 Q0 Qa 1250 0.47 Qa Qd 1250 0.47 ITEM END # Angle parameters ITEM ANGLE # type1 type2 type3 k theta0 C1 C1 C1 25 180 C1 C1 C3 25 180 C1 C1 Na 25 180 C1 C1 Na1 25 180 C1 C1 Na2 25 180 C1 C1 P5 25 180 C1 C3 C1 45 120 C1 C3 P1 45 180 C1 C4 C41 45 120 C1 C4 C42 45 120 C1 C41 C4 10 100 C1 C42 C4 10 100 C1 Na Qa 25 180 C1 Na Qa1 25 180 C1 Na Qa2 25 180 C1 Na1 Qa 25 180 C1 Na2 Qa 25 180 C1 P5 Qa 25 180 C2 C4 C4 45 120 C4 C4 C4 10 100 C4 C4 Na 10 100 C4 Na Qa 25 180 C41 C1 Na 25 180 C42 C1 Na 25 180 Na Na Qa 25 120 Na Na Qa1 25 120 Na Na Qa2 25 120 Na Na1 Qa 25 120 Na Na2 Qa 25 120 P1 P5 Qa 25 120 ITEM END # Templates ITEM TEMPLATES # name smiles BOLA [Q0+1][Qa-1][Na]1[Na][C1][C1][C1][C1][C1][C1][C1][C1][Na][Na]([Qa-1][Q0+1])[C1][C1][C1][C1][C1][C1][C1][C1]1 BOLB [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1][C1][C1][C1][C1][Na]([Qa-1][Q0+1])[Na][C1][C1][C1][C1] DAPC [Q0+1][Qa-1][Na]([Na][C4][C4][C4][C4][C2])[C4][C4][C4][C4][C2] DHPC [Q0+1][Qa-1][Na]([Na][C1][C1])[C1][C1] DHPE [Qd+1][Qa-1][Na]([Na][C1][C1])[C1][C1] DLPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1])[C1][C1][C1] DLPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1])[C1][C1][C1] DOPC [Q0+1][Qa-1][Na]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] DOPE [Qd+1][Qa-1][Na]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] DOPG [P4][Qa-1][Na1]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] DOPS [P5][Qa1-1][Na]([Na][C1][C1][C3][C1][C1])[C1][C1][C3][C1][C1] DPPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1] DPPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1] DSPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1][C1])[C1][C1][C1][C1][C1] DSPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1][C1][C1])[C1][C1][C1][C1][C1] DUPC [Q0+1][Qa-1][Na]([Na][C1][C42][C4][C1])[C1][C41][C4][C1] POPC [Q0+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] POPE [Qd+1][Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] POPG [P4][Qa-1][Na2]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] POPS [P5][Qa2-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C3][C1][C1] PPCS [Q0+1][Qa-1][P5]([P1][C3][C1][C1][C1])[C1][C1][C1][C1] ITEM END moltemplate-2.22.4/moltemplate/force_fields/martini_original_format/martini.prm000066400000000000000000000336461505070741300301730ustar00rootroot00000000000000# # Martini interaction parameters using martini.21650.tmp # converted by emc_martini.pl v1.4, October 16, 2019 by Pieter J. in 't Veld # to be used in conjuction with EMC v9.4.4 or higher # # Force field definition ITEM DEFINE FFNAME MARTINI FFTYPE COARSE VERSION V2.0 CREATED Oct 2019 LENGTH NANOMETER ENERGY KJ/MOL DENSITY G/CC MIX NONE NBONDED 1 INNER 0.9 CUTOFF 1.2 PAIR14 OFF ANGLE WARN TORSION IGNORE ITEM END # Masses ITEM MASS # type mass element ncons charge comment BP4 72.0 BP4 2 0.000 big particle C1 72.0 C1 2 0.000 apolar C2 72.0 C2 2 0.000 apolar C3 72.0 C3 2 0.000 apolar C4 72.0 C4 2 0.000 apolar C5 72.0 C5 2 0.000 apolar N0 72.0 N0 2 0.000 intermediate Na 72.0 Na 2 0.000 intermediate Nd 72.0 Nd 2 0.000 intermediate Nda 72.0 Nda 2 0.000 intermediate P1 72.0 P1 2 0.000 polar P2 72.0 P2 2 0.000 polar P3 72.0 P3 2 0.000 polar P4 72.0 P4 2 0.000 polar P5 72.0 P5 2 0.000 polar Q0 72.0 Q0 2 0.000 charged Qa 72.0 Qa 2 0.000 charged Qd 72.0 Qd 2 0.000 charged Qda 72.0 Qda 2 0.000 charged SC1 54.0 SC1 2 0.000 ring apolar SC2 54.0 SC2 2 0.000 ring apolar SC3 54.0 SC3 2 0.000 ring apolar SC4 54.0 SC4 2 0.000 ring apolar SC5 54.0 SC5 2 0.000 ring apolar SN0 54.0 SN0 2 0.000 ring intermediate SNa 54.0 SNa 2 0.000 ring intermediate SNd 54.0 SNd 2 0.000 ring intermediate SNda 54.0 SNda 2 0.000 ring intermediate SP1 54.0 SP1 2 0.000 ring polar SP2 54.0 SP2 2 0.000 ring polar SP3 54.0 SP3 2 0.000 ring polar SP4 54.0 SP4 2 0.000 ring polar SP5 54.0 SP5 2 0.000 ring polar SQ0 54.0 SQ0 2 0.000 ring charged SQa 54.0 SQa 2 0.000 ring charged SQd 54.0 SQd 2 0.000 ring charged SQda 54.0 SQda 2 0.000 ring charged ITEM END # Typing equivalences ITEM EQUIVALENCE # type pair incr bond angle torsion improper BP4 BP4 BP4 BP4 BP4 BP4 BP4 C1 C1 C1 C1 C1 C1 C1 C2 C2 C2 C2 C2 C2 C2 C3 C3 C3 C3 C3 C3 C3 C4 C4 C4 C4 C4 C4 C4 C5 C5 C5 C5 C5 C5 C5 N0 N0 N0 N0 N0 N0 N0 Na Na Na Na Na Na Na Nd Nd Nd Nd Nd Nd Nd Nda Nda Nda Nda Nda Nda Nda P1 P1 P1 P1 P1 P1 P1 P2 P2 P2 P2 P2 P2 P2 P3 P3 P3 P3 P3 P3 P3 P4 P4 P4 P4 P4 P4 P4 P5 P5 P5 P5 P5 P5 P5 Q0 Q0 Q0 Q0 Q0 Q0 Q0 Qa Qa Qa Qa Qa Qa Qa Qd Qd Qd Qd Qd Qd Qd Qda Qda Qda Qda Qda Qda Qda SC1 SC1 SC1 SC1 SC1 SC1 SC1 SC2 SC2 SC2 SC2 SC2 SC2 SC2 SC3 SC3 SC3 SC3 SC3 SC3 SC3 SC4 SC4 SC4 SC4 SC4 SC4 SC4 SC5 SC5 SC5 SC5 SC5 SC5 SC5 SN0 SN0 SN0 SN0 SN0 SN0 SN0 SNa SNa SNa SNa SNa SNa SNa SNd SNd SNd SNd SNd SNd SNd SNda SNda SNda SNda SNda SNda SNda SP1 SP1 SP1 SP1 SP1 SP1 SP1 SP2 SP2 SP2 SP2 SP2 SP2 SP2 SP3 SP3 SP3 SP3 SP3 SP3 SP3 SP4 SP4 SP4 SP4 SP4 SP4 SP4 SP5 SP5 SP5 SP5 SP5 SP5 SP5 SQ0 SQ0 SQ0 SQ0 SQ0 SQ0 SQ0 SQa SQa SQa SQa SQa SQa SQa SQd SQd SQd SQd SQd SQd SQd SQda SQda SQda SQda SQda SQda SQda ITEM END # Nonbonded parameters ITEM NONBOND # type1 type2 sigma epsilon BP4 BP4 0.47 5 BP4 C1 0.47 2 BP4 C2 0.47 2.3 BP4 C3 0.47 2.7 BP4 C4 0.47 2.7 BP4 C5 0.47 3.1 BP4 N0 0.47 3.5 BP4 Na 0.47 4 BP4 Nd 0.47 4 BP4 Nda 0.47 4 BP4 P1 0.47 4.5 BP4 P2 0.47 4.5 BP4 P3 0.47 5 BP4 P4 0.57 5.6 BP4 P5 0.47 5.6 BP4 Q0 0.47 5.6 BP4 Qa 0.47 5.6 BP4 Qd 0.47 5.6 BP4 Qda 0.47 5.6 BP4 SC1 0.47 2 BP4 SC2 0.47 2.3 BP4 SC3 0.47 2.7 BP4 SC4 0.47 2.7 BP4 SC5 0.47 3.1 BP4 SN0 0.47 3.5 BP4 SNa 0.47 4 BP4 SNd 0.47 4 BP4 SNda 0.47 4 BP4 SP1 0.47 4.5 BP4 SP2 0.47 4.5 BP4 SP3 0.47 5 BP4 SP4 0.47 5 BP4 SP5 0.47 5.6 BP4 SQ0 0.47 5.6 BP4 SQa 0.47 5.6 BP4 SQd 0.47 5.6 BP4 SQda 0.47 5.6 C1 C1 0.47 3.5 C1 C2 0.47 3.5 C1 C3 0.47 3.5 C1 C4 0.47 3.1 C1 C5 0.47 3.1 C1 N0 0.47 2.7 C1 Na 0.47 2.7 C1 Nd 0.47 2.7 C1 Nda 0.47 2.7 C1 P1 0.47 2.7 C1 P2 0.47 2.3 C1 P3 0.47 2.3 C1 P4 0.47 2 C1 P5 0.47 2 C1 Q0 0.62 2 C1 Qa 0.62 2 C1 Qd 0.62 2 C1 Qda 0.62 2 C1 SC1 0.47 3.5 C1 SC2 0.47 3.5 C1 SC3 0.47 3.5 C1 SC4 0.47 3.1 C1 SC5 0.47 3.1 C1 SN0 0.47 2.7 C1 SNa 0.47 2.7 C1 SNd 0.47 2.7 C1 SNda 0.47 2.7 C1 SP1 0.47 2.7 C1 SP2 0.47 2.3 C1 SP3 0.47 2.3 C1 SP4 0.47 2 C1 SP5 0.47 2 C1 SQ0 0.62 2 C1 SQa 0.62 2 C1 SQd 0.62 2 C1 SQda 0.62 2 C2 C2 0.47 3.5 C2 C3 0.47 3.5 C2 C4 0.47 3.1 C2 C5 0.47 3.1 C2 N0 0.47 3.1 C2 Na 0.47 2.7 C2 Nd 0.47 2.7 C2 Nda 0.47 2.7 C2 P1 0.47 3.1 C2 P2 0.47 2.7 C2 P3 0.47 2.7 C2 P4 0.47 2.3 C2 P5 0.47 2.3 C2 Q0 0.62 2 C2 Qa 0.62 2 C2 Qd 0.62 2 C2 Qda 0.62 2 C2 SC1 0.47 3.5 C2 SC2 0.47 3.5 C2 SC3 0.47 3.5 C2 SC4 0.47 3.1 C2 SC5 0.47 3.1 C2 SN0 0.47 3.1 C2 SNa 0.47 2.7 C2 SNd 0.47 2.7 C2 SNda 0.47 2.7 C2 SP1 0.47 3.1 C2 SP2 0.47 2.7 C2 SP3 0.47 2.7 C2 SP4 0.47 2.3 C2 SP5 0.47 2.3 C2 SQ0 0.62 2 C2 SQa 0.62 2 C2 SQd 0.62 2 C2 SQda 0.62 2 C3 C3 0.47 3.5 C3 C4 0.47 3.5 C3 C5 0.47 3.5 C3 N0 0.47 3.5 C3 Na 0.47 2.7 C3 Nd 0.47 2.7 C3 Nda 0.47 2.7 C3 P1 0.47 3.5 C3 P2 0.47 3.1 C3 P3 0.47 3.1 C3 P4 0.47 2.7 C3 P5 0.47 2.7 C3 Q0 0.47 2.3 C3 Qa 0.47 2.3 C3 Qd 0.47 2.3 C3 Qda 0.47 2.3 C3 SC1 0.47 3.5 C3 SC2 0.47 3.5 C3 SC3 0.47 3.5 C3 SC4 0.47 3.5 C3 SC5 0.47 3.5 C3 SN0 0.47 3.5 C3 SNa 0.47 2.7 C3 SNd 0.47 2.7 C3 SNda 0.47 2.7 C3 SP1 0.47 3.5 C3 SP2 0.47 3.1 C3 SP3 0.47 3.1 C3 SP4 0.47 2.7 C3 SP5 0.47 2.7 C3 SQ0 0.47 2.3 C3 SQa 0.47 2.3 C3 SQd 0.47 2.3 C3 SQda 0.47 2.3 C4 C4 0.47 3.5 C4 C5 0.47 3.5 C4 N0 0.47 3.5 C4 Na 0.47 3.1 C4 Nd 0.47 3.1 C4 Nda 0.47 3.1 C4 P1 0.47 3.5 C4 P2 0.47 3.5 C4 P3 0.47 3.1 C4 P4 0.47 2.7 C4 P5 0.47 2.7 C4 Q0 0.47 2.7 C4 Qa 0.47 2.7 C4 Qd 0.47 2.7 C4 Qda 0.47 2.7 C4 SC1 0.47 3.1 C4 SC2 0.47 3.1 C4 SC3 0.47 3.5 C4 SC4 0.47 3.5 C4 SC5 0.47 3.5 C4 SN0 0.47 3.5 C4 SNa 0.47 3.1 C4 SNd 0.47 3.1 C4 SNda 0.47 3.1 C4 SP1 0.47 3.5 C4 SP2 0.47 3.5 C4 SP3 0.47 3.1 C4 SP4 0.47 2.7 C4 SP5 0.47 2.7 C4 SQ0 0.47 2.7 C4 SQa 0.47 2.7 C4 SQd 0.47 2.7 C4 SQda 0.47 2.7 C5 C5 0.47 3.5 C5 N0 0.47 3.5 C5 Na 0.47 3.5 C5 Nd 0.47 3.5 C5 Nda 0.47 3.5 C5 P1 0.47 3.5 C5 P2 0.47 3.5 C5 P3 0.47 3.5 C5 P4 0.47 3.1 C5 P5 0.47 3.1 C5 Q0 0.47 3.1 C5 Qa 0.47 3.1 C5 Qd 0.47 3.1 C5 Qda 0.47 3.1 C5 SC1 0.47 3.1 C5 SC2 0.47 3.1 C5 SC3 0.47 3.5 C5 SC4 0.47 3.5 C5 SC5 0.47 3.5 C5 SN0 0.47 3.5 C5 SNa 0.47 3.5 C5 SNd 0.47 3.5 C5 SNda 0.47 3.5 C5 SP1 0.47 3.5 C5 SP2 0.47 3.5 C5 SP3 0.47 3.5 C5 SP4 0.47 3.1 C5 SP5 0.47 3.1 C5 SQ0 0.47 3.1 C5 SQa 0.47 3.1 C5 SQd 0.47 3.1 C5 SQda 0.47 3.1 N0 N0 0.47 3.5 N0 Na 0.47 3.5 N0 Nd 0.47 3.5 N0 Nda 0.47 3.5 N0 P1 0.47 4 N0 P2 0.47 4 N0 P3 0.47 3.5 N0 P4 0.47 3.5 N0 P5 0.47 3.5 N0 Q0 0.47 3.5 N0 Qa 0.47 3.5 N0 Qd 0.47 3.5 N0 Qda 0.47 3.5 N0 SC1 0.47 2.7 N0 SC2 0.47 3.1 N0 SC3 0.47 3.5 N0 SC4 0.47 3.5 N0 SC5 0.47 3.5 N0 SN0 0.47 3.5 N0 SNa 0.47 3.5 N0 SNd 0.47 3.5 N0 SNda 0.47 3.5 N0 SP1 0.47 4 N0 SP2 0.47 4 N0 SP3 0.47 3.5 N0 SP4 0.47 3.5 N0 SP5 0.47 3.5 N0 SQ0 0.47 3.5 N0 SQa 0.47 3.5 N0 SQd 0.47 3.5 N0 SQda 0.47 3.5 Na Na 0.47 4 Na Nd 0.47 4.5 Na Nda 0.47 4.5 Na P1 0.47 4.5 Na P2 0.47 4.5 Na P3 0.47 4.5 Na P4 0.47 4 Na P5 0.47 5 Na Q0 0.47 4 Na Qa 0.47 4 Na Qd 0.47 5 Na Qda 0.47 5 Na SC1 0.47 2.7 Na SC2 0.47 2.7 Na SC3 0.47 2.7 Na SC4 0.47 3.1 Na SC5 0.47 3.5 Na SN0 0.47 3.5 Na SNa 0.47 4 Na SNd 0.47 4.5 Na SNda 0.47 4.5 Na SP1 0.47 4.5 Na SP2 0.47 4.5 Na SP3 0.47 4.5 Na SP4 0.47 4 Na SP5 0.47 5 Na SQ0 0.47 4 Na SQa 0.47 4 Na SQd 0.47 5 Na SQda 0.47 5 Nd Nd 0.47 4 Nd Nda 0.47 4.5 Nd P1 0.47 4.5 Nd P2 0.47 4.5 Nd P3 0.47 4.5 Nd P4 0.47 4 Nd P5 0.47 5 Nd Q0 0.47 4 Nd Qa 0.47 5 Nd Qd 0.47 4 Nd Qda 0.47 5 Nd SC1 0.47 2.7 Nd SC2 0.47 2.7 Nd SC3 0.47 2.7 Nd SC4 0.47 3.1 Nd SC5 0.47 3.5 Nd SN0 0.47 3.5 Nd SNa 0.47 4.5 Nd SNd 0.47 4 Nd SNda 0.47 4.5 Nd SP1 0.47 4.5 Nd SP2 0.47 4.5 Nd SP3 0.47 4.5 Nd SP4 0.47 4 Nd SP5 0.47 5 Nd SQ0 0.47 4 Nd SQa 0.47 5 Nd SQd 0.47 4 Nd SQda 0.47 5 Nda Nda 0.47 4.5 Nda P1 0.47 4.5 Nda P2 0.47 4.5 Nda P3 0.47 4.5 Nda P4 0.47 4 Nda P5 0.47 5 Nda Q0 0.47 4 Nda Qa 0.47 5 Nda Qd 0.47 5 Nda Qda 0.47 5 Nda SC1 0.47 2.7 Nda SC2 0.47 2.7 Nda SC3 0.47 2.7 Nda SC4 0.47 3.1 Nda SC5 0.47 3.5 Nda SN0 0.47 3.5 Nda SNa 0.47 4.5 Nda SNd 0.47 4.5 Nda SNda 0.47 4.5 Nda SP1 0.47 4.5 Nda SP2 0.47 4.5 Nda SP3 0.47 4.5 Nda SP4 0.47 4 Nda SP5 0.47 5 Nda SQ0 0.47 4 Nda SQa 0.47 5 Nda SQd 0.47 5 Nda SQda 0.47 5 P1 P1 0.47 4.5 P1 P2 0.47 4.5 P1 P3 0.47 4.5 P1 P4 0.47 4.5 P1 P5 0.47 5.6 P1 Q0 0.47 4 P1 Qa 0.47 5 P1 Qd 0.47 5 P1 Qda 0.47 5 P1 SC1 0.47 2.7 P1 SC2 0.47 3.1 P1 SC3 0.47 3.5 P1 SC4 0.47 3.5 P1 SC5 0.47 3.5 P1 SN0 0.47 4 P1 SNa 0.47 4.5 P1 SNd 0.47 4.5 P1 SNda 0.47 4.5 P1 SP1 0.47 4.5 P1 SP2 0.47 4.5 P1 SP3 0.47 4.5 P1 SP4 0.47 4.5 P1 SP5 0.47 5.6 P1 SQ0 0.47 4 P1 SQa 0.47 5 P1 SQd 0.47 5 P1 SQda 0.47 5 P2 P2 0.47 4.5 P2 P3 0.47 4.5 P2 P4 0.47 4.5 P2 P5 0.47 5.6 P2 Q0 0.47 4.5 P2 Qa 0.47 5 P2 Qd 0.47 5 P2 Qda 0.47 5 P2 SC1 0.47 2.3 P2 SC2 0.47 2.7 P2 SC3 0.47 3.1 P2 SC4 0.47 3.5 P2 SC5 0.47 3.5 P2 SN0 0.47 4 P2 SNa 0.47 4.5 P2 SNd 0.47 4.5 P2 SNda 0.47 4.5 P2 SP1 0.47 4.5 P2 SP2 0.47 4.5 P2 SP3 0.47 4.5 P2 SP4 0.47 4.5 P2 SP5 0.47 5.6 P2 SQ0 0.47 4.5 P2 SQa 0.47 5 P2 SQd 0.47 5 P2 SQda 0.47 5 P3 P3 0.47 5 P3 P4 0.47 5 P3 P5 0.47 5.6 P3 Q0 0.47 5 P3 Qa 0.47 5.6 P3 Qd 0.47 5.6 P3 Qda 0.47 5.6 P3 SC1 0.47 2.3 P3 SC2 0.47 2.7 P3 SC3 0.47 3.1 P3 SC4 0.47 3.1 P3 SC5 0.47 3.5 P3 SN0 0.47 3.5 P3 SNa 0.47 4.5 P3 SNd 0.47 4.5 P3 SNda 0.47 4.5 P3 SP1 0.47 4.5 P3 SP2 0.47 4.5 P3 SP3 0.47 5 P3 SP4 0.47 5 P3 SP5 0.47 5.6 P3 SQ0 0.47 5 P3 SQa 0.47 5.6 P3 SQd 0.47 5.6 P3 SQda 0.47 5.6 P4 P4 0.47 5 P4 P5 0.47 5.6 P4 Q0 0.47 5.6 P4 Qa 0.47 5.6 P4 Qd 0.47 5.6 P4 Qda 0.47 5.6 P4 SC1 0.47 2 P4 SC2 0.47 2.3 P4 SC3 0.47 2.7 P4 SC4 0.47 2.7 P4 SC5 0.47 3.1 P4 SN0 0.47 3.5 P4 SNa 0.47 4 P4 SNd 0.47 4 P4 SNda 0.47 4 P4 SP1 0.47 4.5 P4 SP2 0.47 4.5 P4 SP3 0.47 5 P4 SP4 0.47 5 P4 SP5 0.47 5.6 P4 SQ0 0.47 5.6 P4 SQa 0.47 5.6 P4 SQd 0.47 5.6 P4 SQda 0.47 5.6 P5 P5 0.47 5.6 P5 Q0 0.47 5 P5 Qa 0.47 5.6 P5 Qd 0.47 5.6 P5 Qda 0.47 5.6 P5 SC1 0.47 2 P5 SC2 0.47 2.3 P5 SC3 0.47 2.7 P5 SC4 0.47 2.7 P5 SC5 0.47 3.1 P5 SN0 0.47 3.5 P5 SNa 0.47 5 P5 SNd 0.47 5 P5 SNda 0.47 5 P5 SP1 0.47 5.6 P5 SP2 0.47 5.6 P5 SP3 0.47 5.6 P5 SP4 0.47 5.6 P5 SP5 0.47 5.6 P5 SQ0 0.47 5 P5 SQa 0.47 5.6 P5 SQd 0.47 5.6 P5 SQda 0.47 5.6 Q0 Q0 0.47 3.5 Q0 Qa 0.47 4.5 Q0 Qd 0.47 4.5 Q0 Qda 0.47 4.5 Q0 SC1 0.62 2 Q0 SC2 0.62 2 Q0 SC3 0.47 2.3 Q0 SC4 0.47 2.7 Q0 SC5 0.47 3.1 Q0 SN0 0.47 3.5 Q0 SNa 0.47 4 Q0 SNd 0.47 4 Q0 SNda 0.47 4 Q0 SP1 0.47 4 Q0 SP2 0.47 4.5 Q0 SP3 0.47 5 Q0 SP4 0.47 5.6 Q0 SP5 0.47 5 Q0 SQ0 0.47 3.5 Q0 SQa 0.47 4.5 Q0 SQd 0.47 4.5 Q0 SQda 0.47 4.5 Qa Qa 0.47 5 Qa Qd 0.47 5.6 Qa Qda 0.47 5.6 Qa SC1 0.62 2 Qa SC2 0.62 2 Qa SC3 0.47 2.3 Qa SC4 0.47 2.7 Qa SC5 0.47 3.1 Qa SN0 0.47 3.5 Qa SNa 0.47 4 Qa SNd 0.47 5 Qa SNda 0.47 5 Qa SP1 0.47 5 Qa SP2 0.47 5 Qa SP3 0.47 5.6 Qa SP4 0.47 5.6 Qa SP5 0.47 5.6 Qa SQ0 0.47 4.5 Qa SQa 0.47 5 Qa SQd 0.47 5.6 Qa SQda 0.47 5.6 Qd Qd 0.47 5 Qd Qda 0.47 5.6 Qd SC1 0.62 2 Qd SC2 0.62 2 Qd SC3 0.47 2.3 Qd SC4 0.47 2.7 Qd SC5 0.47 3.1 Qd SN0 0.47 3.5 Qd SNa 0.47 5 Qd SNd 0.47 4 Qd SNda 0.47 5 Qd SP1 0.47 5 Qd SP2 0.47 5 Qd SP3 0.47 5.6 Qd SP4 0.47 5.6 Qd SP5 0.47 5.6 Qd SQ0 0.47 4.5 Qd SQa 0.47 5.6 Qd SQd 0.47 5 Qd SQda 0.47 5.6 Qda Qda 0.47 5.6 Qda SC1 0.62 2 Qda SC2 0.62 2 Qda SC3 0.47 2.3 Qda SC4 0.47 2.7 Qda SC5 0.47 3.1 Qda SN0 0.47 3.5 Qda SNa 0.47 5 Qda SNd 0.47 5 Qda SNda 0.47 5 Qda SP1 0.47 5 Qda SP2 0.47 5 Qda SP3 0.47 5.6 Qda SP4 0.47 5.6 Qda SP5 0.47 5.6 Qda SQ0 0.47 4.5 Qda SQa 0.47 5.6 Qda SQd 0.47 5.6 Qda SQda 0.47 5.6 SC1 SC1 0.43 2.625 SC1 SC2 0.43 2.625 SC1 SC3 0.43 2.625 SC1 SC4 0.43 2.325 SC1 SC5 0.43 2.325 SC1 SN0 0.43 2.025 SC1 SNa 0.43 2.025 SC1 SNd 0.43 2.025 SC1 SNda 0.43 2.025 SC1 SP1 0.43 2.025 SC1 SP2 0.43 1.725 SC1 SP3 0.43 1.725 SC1 SP4 0.43 1.5 SC1 SP5 0.43 1.5 SC1 SQ0 0.62 2 SC1 SQa 0.62 2 SC1 SQd 0.62 2 SC1 SQda 0.62 2 SC2 SC2 0.43 2.625 SC2 SC3 0.43 2.625 SC2 SC4 0.43 2.325 SC2 SC5 0.43 2.325 SC2 SN0 0.43 2.325 SC2 SNa 0.43 2.025 SC2 SNd 0.43 2.025 SC2 SNda 0.43 2.025 SC2 SP1 0.43 2.325 SC2 SP2 0.43 2.025 SC2 SP3 0.43 2.025 SC2 SP4 0.43 1.725 SC2 SP5 0.43 1.725 SC2 SQ0 0.62 2 SC2 SQa 0.62 2 SC2 SQd 0.62 2 SC2 SQda 0.62 2 SC3 SC3 0.43 2.625 SC3 SC4 0.43 2.625 SC3 SC5 0.43 2.625 SC3 SN0 0.43 2.625 SC3 SNa 0.43 2.025 SC3 SNd 0.43 2.025 SC3 SNda 0.43 2.025 SC3 SP1 0.43 2.625 SC3 SP2 0.43 2.325 SC3 SP3 0.43 2.325 SC3 SP4 0.43 2.025 SC3 SP5 0.43 2.025 SC3 SQ0 0.43 1.725 SC3 SQa 0.43 1.725 SC3 SQd 0.43 1.725 SC3 SQda 0.43 1.725 SC4 SC4 0.43 2.625 SC4 SC5 0.43 2.625 SC4 SN0 0.43 2.625 SC4 SNa 0.43 2.325 SC4 SNd 0.43 2.325 SC4 SNda 0.43 2.325 SC4 SP1 0.43 2.625 SC4 SP2 0.43 2.625 SC4 SP3 0.43 2.325 SC4 SP4 0.43 2.025 SC4 SP5 0.43 2.025 SC4 SQ0 0.43 2.025 SC4 SQa 0.43 2.025 SC4 SQd 0.43 2.025 SC4 SQda 0.43 2.025 SC5 SC5 0.43 2.625 SC5 SN0 0.43 2.625 SC5 SNa 0.43 2.625 SC5 SNd 0.43 2.625 SC5 SNda 0.43 2.625 SC5 SP1 0.43 2.625 SC5 SP2 0.43 2.625 SC5 SP3 0.43 2.625 SC5 SP4 0.43 2.325 SC5 SP5 0.43 2.325 SC5 SQ0 0.43 2.325 SC5 SQa 0.43 2.325 SC5 SQd 0.43 2.325 SC5 SQda 0.43 2.325 SN0 SN0 0.43 2.625 SN0 SNa 0.43 2.625 SN0 SNd 0.43 2.625 SN0 SNda 0.43 2.625 SN0 SP1 0.43 3 SN0 SP2 0.43 3 SN0 SP3 0.43 2.625 SN0 SP4 0.43 2.625 SN0 SP5 0.43 2.625 SN0 SQ0 0.43 2.625 SN0 SQa 0.43 2.625 SN0 SQd 0.43 2.625 SN0 SQda 0.43 2.625 SNa SNa 0.43 3 SNa SNd 0.43 3.375 SNa SNda 0.43 3.375 SNa SP1 0.43 3.375 SNa SP2 0.43 3.375 SNa SP3 0.43 3.375 SNa SP4 0.43 3 SNa SP5 0.43 3.75 SNa SQ0 0.43 3 SNa SQa 0.43 3 SNa SQd 0.43 3.75 SNa SQda 0.43 3.75 SNd SNd 0.43 3 SNd SNda 0.43 3.375 SNd SP1 0.43 3.375 SNd SP2 0.43 3.375 SNd SP3 0.43 3.375 SNd SP4 0.43 3 SNd SP5 0.43 3.75 SNd SQ0 0.43 3 SNd SQa 0.43 3.75 SNd SQd 0.43 3 SNd SQda 0.43 3.75 SNda SNda 0.43 3.375 SNda SP1 0.43 3.375 SNda SP2 0.43 3.375 SNda SP3 0.43 3.375 SNda SP4 0.43 3 SNda SP5 0.43 3.75 SNda SQ0 0.43 3 SNda SQa 0.43 3.75 SNda SQd 0.43 3.75 SNda SQda 0.43 3.75 SP1 SP1 0.43 3.375 SP1 SP2 0.43 3.375 SP1 SP3 0.43 3.375 SP1 SP4 0.43 3.375 SP1 SP5 0.43 4.2 SP1 SQ0 0.43 3 SP1 SQa 0.43 3.75 SP1 SQd 0.43 3.75 SP1 SQda 0.43 3.75 SP2 SP2 0.43 3.375 SP2 SP3 0.43 3.375 SP2 SP4 0.43 3.375 SP2 SP5 0.43 4.2 SP2 SQ0 0.43 3.375 SP2 SQa 0.43 3.75 SP2 SQd 0.43 3.75 SP2 SQda 0.43 3.75 SP3 SP3 0.43 3.75 SP3 SP4 0.43 3.75 SP3 SP5 0.43 4.2 SP3 SQ0 0.43 3.75 SP3 SQa 0.43 4.2 SP3 SQd 0.43 4.2 SP3 SQda 0.43 4.2 SP4 SP4 0.43 3.75 SP4 SP5 0.43 4.2 SP4 SQ0 0.43 4.2 SP4 SQa 0.43 4.2 SP4 SQd 0.43 4.2 SP4 SQda 0.43 4.2 SP5 SP5 0.43 4.2 SP5 SQ0 0.43 3.75 SP5 SQa 0.43 4.2 SP5 SQd 0.43 4.2 SP5 SQda 0.43 4.2 SQ0 SQ0 0.43 2.625 SQ0 SQa 0.43 3.375 SQ0 SQd 0.43 3.375 SQ0 SQda 0.43 3.375 SQa SQa 0.43 3.75 SQa SQd 0.43 4.2 SQa SQda 0.43 4.2 SQd SQd 0.43 3.75 SQd SQda 0.43 4.2 SQda SQda 0.43 4.2 ITEM END # Bond wildcard parameters ITEM BOND_AUTO # type1 type2 k l0 * * 1250 0.47 ITEM END # Templates ITEM TEMPLATES # name smiles W [P4] WF [BP4] ITEM END moltemplate-2.22.4/moltemplate/force_fields/martini_original_format/polymers.prm000066400000000000000000000331471505070741300303760ustar00rootroot00000000000000# # Martini interaction parameters using martini.21654.tmp # converted by emc_martini.pl v1.4, October 16, 2019 by Pieter J. in 't Veld # to be used in conjuction with EMC v9.4.4 or higher # # Force field definition ITEM DEFINE FFNAME MARTINI FFTYPE COARSE VERSION 2011 CREATED Oct 2019 LENGTH NANOMETER ENERGY KJ/MOL DENSITY G/CC MIX NONE NBONDED 1 INNER 0.9 CUTOFF 1.2 PAIR14 OFF ANGLE WARN TORSION IGNORE ITEM END # Masses ITEM MASS # type mass element ncons charge comment SN01 54 SN0 2 0 ring intermediate SN010 54 SN0 2 0 ring intermediate SN011 54 SN0 2 0 ring intermediate SN012 54 SN0 2 0 ring intermediate SN013 54 SN0 2 0 ring intermediate SN014 54 SN0 2 0 ring intermediate SN015 54 SN0 2 0 ring intermediate SN016 54 SN0 2 0 ring intermediate SN017 54 SN0 2 0 ring intermediate SN018 54 SN0 2 0 ring intermediate SN019 54 SN0 2 0 ring intermediate SN02 54 SN0 2 0 ring intermediate SN020 54 SN0 2 0 ring intermediate SN021 54 SN0 2 0 ring intermediate SN022 54 SN0 2 0 ring intermediate SN023 54 SN0 2 0 ring intermediate SN024 54 SN0 2 0 ring intermediate SN025 54 SN0 2 0 ring intermediate SN026 54 SN0 2 0 ring intermediate SN027 54 SN0 2 0 ring intermediate SN028 54 SN0 2 0 ring intermediate SN029 54 SN0 2 0 ring intermediate SN03 54 SN0 2 0 ring intermediate SN030 54 SN0 2 0 ring intermediate SN031 54 SN0 2 0 ring intermediate SN032 54 SN0 2 0 ring intermediate SN033 54 SN0 2 0 ring intermediate SN034 54 SN0 2 0 ring intermediate SN035 54 SN0 2 0 ring intermediate SN036 54 SN0 2 0 ring intermediate SN037 54 SN0 2 0 ring intermediate SN038 54 SN0 2 0 ring intermediate SN039 54 SN0 2 0 ring intermediate SN04 54 SN0 2 0 ring intermediate SN040 54 SN0 2 0 ring intermediate SN041 54 SN0 2 0 ring intermediate SN042 54 SN0 2 0 ring intermediate SN043 54 SN0 2 0 ring intermediate SN05 54 SN0 2 0 ring intermediate SN06 54 SN0 2 0 ring intermediate SN07 54 SN0 2 0 ring intermediate SN08 54 SN0 2 0 ring intermediate SN09 54 SN0 2 0 ring intermediate ITEM END # Typing equivalences ITEM EQUIVALENCE # type pair incr bond angle torsion improper SN01 SN0 SN0 SN01 SN01 SN01 SN010 SN0 SN0 SN010 SN010 SN010 SN011 SN0 SN0 SN011 SN011 SN011 SN012 SN0 SN0 SN012 SN012 SN012 SN013 SN0 SN0 SN013 SN013 SN013 SN014 SN0 SN0 SN014 SN014 SN014 SN015 SN0 SN0 SN015 SN015 SN015 SN016 SN0 SN0 SN016 SN016 SN016 SN017 SN0 SN0 SN017 SN017 SN017 SN018 SN0 SN0 SN018 SN018 SN018 SN019 SN0 SN0 SN019 SN019 SN019 SN02 SN0 SN0 SN02 SN02 SN02 SN020 SN0 SN0 SN020 SN020 SN020 SN021 SN0 SN0 SN021 SN021 SN021 SN022 SN0 SN0 SN022 SN022 SN022 SN023 SN0 SN0 SN023 SN023 SN023 SN024 SN0 SN0 SN024 SN024 SN024 SN025 SN0 SN0 SN025 SN025 SN025 SN026 SN0 SN0 SN026 SN026 SN026 SN027 SN0 SN0 SN027 SN027 SN027 SN028 SN0 SN0 SN028 SN028 SN028 SN029 SN0 SN0 SN029 SN029 SN029 SN03 SN0 SN0 SN03 SN03 SN03 SN030 SN0 SN0 SN030 SN030 SN030 SN031 SN0 SN0 SN031 SN031 SN031 SN032 SN0 SN0 SN032 SN032 SN032 SN033 SN0 SN0 SN033 SN033 SN033 SN034 SN0 SN0 SN034 SN034 SN034 SN035 SN0 SN0 SN035 SN035 SN035 SN036 SN0 SN0 SN036 SN036 SN036 SN037 SN0 SN0 SN037 SN037 SN037 SN038 SN0 SN0 SN038 SN038 SN038 SN039 SN0 SN0 SN039 SN039 SN039 SN04 SN0 SN0 SN04 SN04 SN04 SN040 SN0 SN0 SN040 SN040 SN040 SN041 SN0 SN0 SN041 SN041 SN041 SN042 SN0 SN0 SN042 SN042 SN042 SN043 SN0 SN0 SN043 SN043 SN043 SN05 SN0 SN0 SN05 SN05 SN05 SN06 SN0 SN0 SN06 SN06 SN06 SN07 SN0 SN0 SN07 SN07 SN07 SN08 SN0 SN0 SN08 SN08 SN08 SN09 SN0 SN0 SN09 SN09 SN09 ITEM END # Bond parameters ITEM BOND # type1 type2 k l0 C1 C1 1250 0.47 C1 Na 1250 0.47 N0 N0 1250 0.38 N0 Nda 1250 0.5 Na Na 1250 0.37 Na Qa 1250 0.47 Nda Qd 1250 0.5 P5 Qa 1250 0.47 P5 SN0 17000 0.33 SCY STY 8000 0.27 SN0 SN0 17000 0.33 STY STY 20000 0.27 ITEM END # Angle parameters ITEM ANGLE # type1 type2 type3 k theta0 C1 C1 C1 25 180 C1 C1 Na 25 180 C1 Na Qa 25 180 N0 N0 Nda 150 120 N0 Nda N0 150 180 N0 Nda Qd 150 180 Na Na Qa 25 120 Nda N0 Nda 150 120 P5 SN01 SN02 85 130 SCY STY SCY 550 52 SCY STY STY 100 136 SN0 SN0 SN0 50 130 SN0 SN0 SN043 85 130 SN0 SN043 SN042 85 130 SN01 SN02 SN03 85 130 SN010 SN011 SN012 85 130 SN010 SN09 SN08 85 130 SN011 SN010 SN09 85 130 SN011 SN012 SN013 85 130 SN012 SN013 SN014 85 130 SN013 SN014 SN015 85 130 SN014 SN015 SN016 85 130 SN015 SN016 SN017 85 130 SN016 SN017 SN018 85 130 SN017 SN018 SN019 85 130 SN018 SN019 SN020 85 130 SN019 SN020 SN021 85 130 SN02 SN03 SN04 85 130 SN020 SN021 SN022 85 130 SN021 SN022 SN023 85 130 SN022 SN023 SN024 85 130 SN023 SN024 SN025 85 130 SN024 SN025 SN026 85 130 SN025 SN026 SN027 85 130 SN026 SN027 SN028 85 130 SN027 SN028 SN029 85 130 SN028 SN029 SN030 85 130 SN029 SN030 SN031 85 130 SN03 SN04 SN05 85 130 SN030 SN031 SN032 85 130 SN031 SN032 SN033 85 130 SN032 SN033 SN034 85 130 SN033 SN034 SN035 85 130 SN034 SN035 SN036 85 130 SN035 SN036 SN037 85 130 SN036 SN037 SN038 85 130 SN037 SN038 SN039 85 130 SN038 SN039 SN040 85 130 SN039 SN040 SN041 85 130 SN04 SN05 SN06 85 130 SN040 SN041 SN042 85 130 SN041 SN042 SN043 85 130 SN05 SN06 SN07 85 130 SN06 SN07 SN08 85 130 SN07 SN08 SN09 85 130 STY SCY STY 25 120 ITEM END # Torsion parameters ITEM TORSION # type1 type2 type3 type4 k n delta ... SN0 SN0 SN0 SN0 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN0 SN0 SN043 SN042 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN0 SN043 SN042 SN041 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN01 SN02 SN03 SN04 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN010 SN011 SN012 SN013 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN010 SN09 SN08 SN07 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN011 SN010 SN09 SN08 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN011 SN012 SN013 SN014 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN012 SN011 SN010 SN09 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN012 SN013 SN014 SN015 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN013 SN014 SN015 SN016 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN014 SN015 SN016 SN017 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN015 SN016 SN017 SN018 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN016 SN017 SN018 SN019 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN017 SN018 SN019 SN020 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN018 SN019 SN020 SN021 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN019 SN020 SN021 SN022 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN02 SN03 SN04 SN05 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN020 SN021 SN022 SN023 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN021 SN022 SN023 SN024 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN022 SN023 SN024 SN025 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN023 SN024 SN025 SN026 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN024 SN025 SN026 SN027 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN025 SN026 SN027 SN028 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN026 SN027 SN028 SN029 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN027 SN028 SN029 SN030 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN028 SN029 SN030 SN031 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN029 SN030 SN031 SN032 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN03 SN04 SN05 SN06 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN030 SN031 SN032 SN033 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN031 SN032 SN033 SN034 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN032 SN033 SN034 SN035 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN033 SN034 SN035 SN036 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN034 SN035 SN036 SN037 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN035 SN036 SN037 SN038 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN036 SN037 SN038 SN039 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN037 SN038 SN039 SN040 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN038 SN039 SN040 SN041 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN039 SN040 SN041 SN042 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN04 SN05 SN06 SN07 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN040 SN041 SN042 SN043 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN05 SN06 SN07 SN08 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SN06 SN07 SN08 SN09 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 ITEM END # Templates ITEM TEMPLATES # name smiles DEN [N0]([N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][N0]([Nda][Qd+1])[Nda][Qd+1])[Nda][N0]([Nda][Qd+1])[Nda][Qd+1] PEL [P5]([Qa-1][Na]([Na][C1][C1][C1][C1])[C1][C1][C1][C1])[SN01][SN02][SN03][SN04][SN05][SN06][SN07][SN08][SN09][SN010][SN011][SN012][SN013][SN014][SN015][SN016][SN017][SN018][SN019][SN020][SN021][SN022][SN023][SN024][SN025][SN026][SN027][SN028][SN029][SN030][SN031][SN032][SN033][SN034][SN035][SN036][SN037][SN038][SN039][SN040][SN041][SN042][SN043][SN0][SN0] PEO [SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0][SN0] PS100 [SCY]([STY]%100[STY][STY]%100)[STY]1([SCY][STY]2([SCY][STY]3([SCY][STY]4([SCY][STY]5([SCY][STY]6([SCY][STY]7([SCY][STY]8([SCY][STY]9([SCY][STY]%10([SCY][STY]%11([SCY][STY]%12([SCY][STY]%13([SCY][STY]%14([SCY][STY]%15([SCY][STY]%16([SCY][STY]%17([SCY][STY]%18([SCY][STY]%19([SCY][STY]%20([SCY][STY]%21([SCY][STY]%22([SCY][STY]%23([SCY][STY]%24([SCY][STY]%25([SCY][STY]%26([SCY][STY]%27([SCY][STY]%28([SCY][STY]%29([SCY][STY]%30([SCY][STY]%31([SCY][STY]%32([SCY][STY]%33([SCY][STY]%34([SCY][STY]%35([SCY][STY]%36([SCY][STY]%37([SCY][STY]%38([SCY][STY]%39([SCY][STY]%40([SCY][STY]%41([SCY][STY]%42([SCY][STY]%43([SCY][STY]%44([SCY][STY]%45([SCY][STY]%46([SCY][STY]%47([SCY][STY]%48([SCY][STY]%49([SCY][STY]%50([SCY][STY]%51([SCY][STY]%52([SCY][STY]%53([SCY][STY]%54([SCY][STY]%55([SCY][STY]%56([SCY][STY]%57([SCY][STY]%58([SCY][STY]%59([SCY][STY]%60([SCY][STY]%61([SCY][STY]%62([SCY][STY]%63([SCY][STY]%64([SCY][STY]%65([SCY][STY]%66([SCY][STY]%67([SCY][STY]%68([SCY][STY]%69([SCY][STY]%70([SCY][STY]%71([SCY][STY]%72([SCY][STY]%73([SCY][STY]%74([SCY][STY]%75([SCY][STY]%76([SCY][STY]%77([SCY][STY]%78([SCY][STY]%79([SCY][STY]%80([SCY][STY]%81([SCY][STY]%82([SCY][STY]%83([SCY][STY]%84([SCY][STY]%85([SCY][STY]%86([SCY][STY]%87([SCY][STY]%88([SCY][STY]%89([SCY][STY]%90([SCY][STY]%91([SCY][STY]%92([SCY][STY]%93([SCY][STY]%94([SCY][STY]%95([SCY][STY]%96([SCY][STY]%97([SCY][STY]%98([SCY][STY]%99([SCY])[STY][STY]%99)[STY][STY]%98)[STY][STY]%97)[STY][STY]%96)[STY][STY]%95)[STY][STY]%94)[STY][STY]%93)[STY][STY]%92)[STY][STY]%91)[STY][STY]%90)[STY][STY]%89)[STY][STY]%88)[STY][STY]%87)[STY][STY]%86)[STY][STY]%85)[STY][STY]%84)[STY][STY]%83)[STY][STY]%82)[STY][STY]%81)[STY][STY]%80)[STY][STY]%79)[STY][STY]%78)[STY][STY]%77)[STY][STY]%76)[STY][STY]%75)[STY][STY]%74)[STY][STY]%73)[STY][STY]%72)[STY][STY]%71)[STY][STY]%70)[STY][STY]%69)[STY][STY]%68)[STY][STY]%67)[STY][STY]%66)[STY][STY]%65)[STY][STY]%64)[STY][STY]%63)[STY][STY]%62)[STY][STY]%61)[STY][STY]%60)[STY][STY]%59)[STY][STY]%58)[STY][STY]%57)[STY][STY]%56)[STY][STY]%55)[STY][STY]%54)[STY][STY]%53)[STY][STY]%52)[STY][STY]%51)[STY][STY]%50)[STY][STY]%49)[STY][STY]%48)[STY][STY]%47)[STY][STY]%46)[STY][STY]%45)[STY][STY]%44)[STY][STY]%43)[STY][STY]%42)[STY][STY]%41)[STY][STY]%40)[STY][STY]%39)[STY][STY]%38)[STY][STY]%37)[STY][STY]%36)[STY][STY]%35)[STY][STY]%34)[STY][STY]%33)[STY][STY]%32)[STY][STY]%31)[STY][STY]%30)[STY][STY]%29)[STY][STY]%28)[STY][STY]%27)[STY][STY]%26)[STY][STY]%25)[STY][STY]%24)[STY][STY]%23)[STY][STY]%22)[STY][STY]%21)[STY][STY]%20)[STY][STY]%19)[STY][STY]%18)[STY][STY]%17)[STY][STY]%16)[STY][STY]%15)[STY][STY]%14)[STY][STY]%13)[STY][STY]%12)[STY][STY]%11)[STY][STY]%10)[STY][STY]9)[STY][STY]8)[STY][STY]7)[STY][STY]6)[STY][STY]5)[STY][STY]4)[STY][STY]3)[STY][STY]2)[STY][STY]1 ITEM END moltemplate-2.22.4/moltemplate/force_fields/martini_original_format/solvents.prm000066400000000000000000000032251505070741300303730ustar00rootroot00000000000000# # Martini interaction parameters using martini.21656.tmp # converted by emc_martini.pl v1.4, October 16, 2019 by Pieter J. in 't Veld # to be used in conjuction with EMC v9.4.4 or higher # # Force field definition ITEM DEFINE FFNAME MARTINI FFTYPE COARSE VERSION 2011 CREATED Oct 2019 LENGTH NANOMETER ENERGY KJ/MOL DENSITY G/CC MIX NONE NBONDED 1 INNER 0.9 CUTOFF 1.2 PAIR14 OFF ANGLE WARN TORSION IGNORE ITEM END # Masses ITEM MASS # type mass element ncons charge comment C11 72 C1 2 0 apolar C31 72 C3 2 0 apolar Na1 72 Na 2 0 intermediate Na2 72 Na 2 0 intermediate ITEM END # Typing equivalences ITEM EQUIVALENCE # type pair incr bond angle torsion improper C11 C1 C1 C11 C11 C11 C31 C3 C3 C31 C31 C31 Na1 Na Na Na1 Na1 Na1 Na2 Na Na Na2 Na2 Na2 ITEM END # Bond parameters ITEM BOND # type1 type2 k l0 C1 C1 1250 0.47 C1 C3 1250 0.47 C1 Na 1250 0.47 C1 P1 1250 0.47 SC1 SC1 5000 0.3 SC4 SC4 20000 0.27 ITEM END # Angle parameters ITEM ANGLE # type1 type2 type3 k theta0 C1 C1 C1 25 180 C1 C1 C3 25 180 C1 C1 C31 25 180 C1 C3 C1 45 120 C1 C31 C1 45 180 C1 Na C11 25 180 C1 Na1 C11 25 180 C1 Na2 C11 25 180 C3 C1 Na 25 180 C3 C1 Na1 25 180 C3 C1 Na2 25 180 Na C11 Na1 25 60 Na C11 Na2 25 130 Na1 C11 Na2 25 130 ITEM END # Templates ITEM TEMPLATES # name smiles ACE [P5] ACH [P3] BENZ [SC4]1[SC4][SC4]1 BOL [Nda] BUT [C1] CHEX [SC1]1[SC1][SC1]1 CLF [C4] DEC [C1][C1][C1] EOL [P2] ETH [N0] HD [C1][C1][C1][C1] MES [C5] OCO [P1][C1] OCT [C1][C1] OD [C1][C1][C1][C1][C1] ODE [C1][C1][C3][C1][C1] ODT [C1][C31][C1][C1][C1] PAM [Nd] POL [P1] PON [Na] POP [C2] PRX [C3] TO [C11]([Na1][C1][C3][C1][C1])([Na2][C1][C3][C1][C1])[Na][C1][C3][C1][C1] ITEM END moltemplate-2.22.4/moltemplate/force_fields/martini_original_format/sugars.prm000066400000000000000000000203371505070741300300250ustar00rootroot00000000000000# # Martini interaction parameters using martini.21658.tmp # converted by emc_martini.pl v1.4, October 16, 2019 by Pieter J. in 't Veld # to be used in conjuction with EMC v9.4.4 or higher # # Force field definition ITEM DEFINE FFNAME MARTINI FFTYPE COARSE VERSION 2011 CREATED Oct 2019 LENGTH NANOMETER ENERGY KJ/MOL DENSITY G/CC MIX NONE NBONDED 1 INNER 0.9 CUTOFF 1.2 PAIR14 OFF ANGLE WARN TORSION IGNORE ITEM END # Masses ITEM MASS # type mass element ncons charge comment P11 60.0528 P1 2 0 polar P12 60.0528 P1 2 0 polar P13 59.0448 P1 2 0 polar P14 44.0534 P1 2 0 polar P15 43.0454 P1 2 0 polar P21 60.0528 P2 2 0 polar P210 75.0442 P2 2 0 polar P211 60.0528 P2 2 0 polar P212 59.0448 P2 2 0 polar P213 60.0528 P2 2 0 polar P214 75.0442 P2 2 0 polar P215 44.0534 P2 2 0 polar P216 75.0442 P2 2 0 polar P217 44.0534 P2 2 0 polar P218 58.0368 P2 2 0 polar P219 44.0534 P2 2 0 polar P22 59.0448 P2 2 0 polar P220 58.0368 P2 2 0 polar P221 44.0534 P2 2 0 polar P222 59.0448 P2 2 0 polar P223 59.0448 P2 2 0 polar P224 60.0528 P2 2 0 polar P225 43.0454 P2 2 0 polar P226 60.0528 P2 2 0 polar P227 43.0454 P2 2 0 polar P228 60.0528 P2 2 0 polar P229 43.0454 P2 2 0 polar P23 43.0454 P2 2 0 polar P24 75.0442 P2 2 0 polar P25 58.0368 P2 2 0 polar P26 59.1168 P2 2 0 polar P27 75.0442 P2 2 0 polar P28 59.1168 P2 2 0 polar P29 44.0534 P2 2 0 polar P31 60.0528 P3 2 0 polar P41 60.0528 P4 2 0 polar P42 60.0528 P4 2 0 polar P43 43.0454 P4 2 0 polar ITEM END # Typing equivalences ITEM EQUIVALENCE # type pair incr bond angle torsion improper P11 P1 P11 P11 P11 P11 P12 P1 P12 P12 P12 P12 P13 P1 P13 P13 P13 P13 P14 P1 P14 P14 P14 P14 P15 P1 P15 P15 P15 P15 P21 P2 P21 P21 P21 P21 P210 P2 P210 P210 P210 P210 P211 P2 P211 P211 P211 P211 P212 P2 P212 P212 P212 P212 P213 P2 P213 P213 P213 P213 P214 P2 P214 P214 P214 P214 P215 P2 P215 P215 P215 P215 P216 P2 P216 P216 P216 P216 P217 P2 P217 P217 P217 P217 P218 P2 P218 P218 P218 P218 P219 P2 P219 P219 P219 P219 P22 P2 P22 P22 P22 P22 P220 P2 P220 P220 P220 P220 P221 P2 P221 P221 P221 P221 P222 P2 P222 P222 P222 P222 P223 P2 P223 P223 P223 P223 P224 P2 P224 P224 P224 P224 P225 P2 P225 P225 P225 P225 P226 P2 P226 P226 P226 P226 P227 P2 P227 P227 P227 P227 P228 P2 P228 P228 P228 P228 P229 P2 P229 P229 P229 P229 P23 P2 P23 P23 P23 P23 P24 P2 P24 P24 P24 P24 P25 P2 P25 P25 P25 P25 P26 P2 P26 P26 P26 P26 P27 P2 P27 P27 P27 P27 P28 P2 P28 P28 P28 P28 P29 P2 P29 P29 P29 P29 P31 P3 P31 P31 P31 P31 P41 P4 P41 P41 P41 P41 P42 P4 P42 P42 P42 P42 P43 P4 P43 P43 P43 P43 ITEM END # Bond parameters ITEM BOND # type1 type2 k l0 P11 P212 30000 0.329 P11 P213 30000 0.372 P11 P223 30000 0.376 P11 P224 30000 0.22 P11 P225 30000 0.376 P11 P226 30000 0.22 P11 P227 30000 0.376 P11 P228 30000 0.22 P11 P229 30000 0.376 P11 P23 30000 0.239 P11 P31 10000 0.309 P11 P41 35000 0.303 P12 P12 30000 0.293 P12 P21 30000 0.429 P12 P22 30000 0.222 P12 P41 35000 0.375 P12 P42 35000 0.331 P12 P43 30000 0.372 P13 P21 30000 0.222 P14 P210 30000 0.222 P14 P214 30000 0.222 P14 P215 30000 0.231 P14 P216 30000 0.246 P14 P217 30000 0.281 P14 P218 30000 0.246 P14 P219 30000 0.281 P14 P220 30000 0.246 P14 P221 30000 0.281 P14 P222 30000 0.246 P14 P24 30000 0.242 P14 P25 30000 0.234 P14 P26 30000 0.394 P14 P27 30000 0.222 P14 P28 30000 0.222 P14 P29 30000 0.399 P15 P211 30000 0.424 P21 P41 30000 0.247 P210 P211 30000 0.413 P210 P41 30000 0.247 P211 P41 30000 0.294 P212 P213 30000 0.356 P212 P41 30000 0.376 P213 P41 30000 0.276 P214 P215 30000 0.512 P214 P41 30000 0.246 P215 P41 30000 0.22 P216 P217 30000 0.561 P216 P41 30000 0.222 P217 P218 30000 0.561 P217 P41 30000 0.239 P218 P219 30000 0.561 P218 P41 30000 0.222 P219 P220 30000 0.561 P219 P41 30000 0.239 P22 P23 30000 0.561 P22 P42 30000 0.246 P220 P221 30000 0.561 P220 P41 30000 0.222 P221 P222 30000 0.561 P221 P41 30000 0.239 P222 P41 30000 0.222 P223 P224 30000 0.356 P223 P41 30000 0.329 P224 P225 30000 0.356 P224 P41 30000 0.276 P225 P226 30000 0.356 P225 P41 30000 0.329 P226 P227 30000 0.356 P226 P41 30000 0.276 P227 P228 30000 0.356 P227 P41 30000 0.329 P228 P229 30000 0.356 P228 P41 30000 0.276 P229 P41 30000 0.329 P23 P42 30000 0.281 P24 P25 30000 0.518 P24 P41 30000 0.284 P25 P42 30000 0.278 P26 P27 30000 0.47 P26 P41 30000 0.358 P27 P42 30000 0.247 P28 P29 30000 0.432 P28 P42 30000 0.247 P29 P42 30000 0.384 P31 P41 50000 0.42 P41 P42 50000 0.322 ITEM END # Angle parameters ITEM ANGLE # type1 type2 type3 k theta0 P11 P212 P213 80 54 P11 P213 P212 800 67 P11 P223 P224 200 124 P11 P224 P223 800 67 P11 P224 P225 200 124 P11 P225 P224 800 67 P11 P225 P226 200 124 P11 P226 P225 800 67 P11 P226 P227 200 124 P11 P227 P226 800 67 P11 P227 P228 200 124 P11 P228 P227 800 67 P11 P228 P229 200 124 P11 P229 P228 800 67 P11 P23 P22 100 70 P12 P12 P21 50 20 P12 P21 P13 10 130 P12 P21 P41 150 110 P12 P22 P23 50 150 P14 P210 P211 5 87 P14 P214 P215 100 150 P14 P215 P214 80 120 P14 P216 P217 50 140 P14 P217 P216 25 50 P14 P217 P218 50 140 P14 P218 P217 25 50 P14 P218 P219 50 140 P14 P219 P218 25 50 P14 P219 P220 50 140 P14 P220 P219 25 50 P14 P220 P221 50 140 P14 P221 P220 25 50 P14 P221 P222 50 140 P14 P222 P221 25 50 P14 P24 P25 50 126 P14 P25 P24 100 60 P14 P26 P27 200 120 P14 P27 P26 50 127 P14 P28 P29 20 90 P14 P29 P28 300 125 P15 P211 P210 250 96 P21 P12 P43 150 85 P210 P211 P41 250 50 P211 P210 P41 125 130 P212 P213 P41 500 44 P213 P212 P41 200 124 P214 P215 P41 180 65 P215 P214 P41 250 95 P216 P217 P218 100 154 P216 P217 P41 100 70 P217 P216 P41 50 150 P217 P218 P219 100 154 P217 P218 P41 100 70 P218 P217 P41 50 150 P218 P219 P220 100 154 P218 P219 P41 100 70 P219 P218 P41 50 150 P219 P220 P221 100 154 P219 P220 P41 100 70 P22 P23 P42 25 50 P220 P219 P41 50 150 P220 P221 P222 100 154 P220 P221 P41 100 70 P221 P220 P41 50 150 P221 P222 P41 100 70 P222 P221 P41 50 150 P223 P224 P225 500 136 P223 P224 P41 500 44 P224 P223 P41 80 54 P224 P225 P226 500 136 P224 P225 P41 500 44 P225 P224 P41 80 54 P225 P226 P227 500 136 P225 P226 P41 500 44 P226 P225 P41 80 54 P226 P227 P228 500 136 P226 P227 P41 500 44 P227 P226 P41 80 54 P227 P228 P229 500 136 P227 P228 P41 500 44 P228 P227 P41 80 54 P228 P229 P41 500 44 P229 P228 P41 80 54 P23 P22 P42 50 140 P24 P25 P42 25 65 P25 P24 P41 50 120 P26 P27 P42 200 81 P27 P26 P41 400 75 P28 P29 P42 350 90 P29 P28 P42 200 125 ITEM END # Torsion parameters ITEM TORSION # type1 type2 type3 type4 k n delta ... P11 P212 P213 P11 5 1 55 P11 P212 P213 P41 15 1 20 P11 P224 P225 P41 5 1 42 P11 P225 P224 P41 5 1 55 P11 P226 P227 P41 5 1 42 P11 P227 P226 P41 5 1 55 P11 P228 P229 P41 5 1 42 P11 P229 P228 P41 5 1 55 P11 P23 P22 P12 8 1 110 P11 P23 P22 P42 5 1 -80 P12 P12 P21 P13 25 1 130 P12 P12 P21 P41 20 1 -70 P12 P22 P23 P42 5 1 -20 P13 P21 P12 P43 2 1 80 P14 P210 P211 P15 15 1 -22 P14 P210 P211 P41 15 1 -15 P14 P214 P215 P14 8 1 -80 P14 P214 P215 P41 5 1 123 P14 P215 P214 P41 20 1 -40 P14 P216 P217 P41 5 1 -80 P14 P217 P216 P41 5 1 -20 P14 P217 P218 P41 5 1 -80 P14 P218 P217 P41 5 1 -20 P14 P218 P219 P41 5 1 -80 P14 P219 P218 P41 5 1 -20 P14 P219 P220 P41 5 1 -80 P14 P220 P219 P41 5 1 -20 P14 P220 P221 P41 5 1 -80 P14 P221 P220 P41 5 1 -20 P14 P222 P221 P41 5 1 -20 P14 P24 P25 P14 8 1 30 P14 P24 P25 P42 5 1 -150 P14 P25 P24 P41 5 1 -150 P14 P26 P27 P14 10 1 110 P14 P27 P26 P41 8 1 165 P14 P28 P29 P14 10 1 55 P14 P28 P29 P42 8 1 40 P41 P210 P211 P41 1 1 160 P41 P212 P213 P41 5 1 42 P41 P216 P217 P41 8 1 110 P41 P217 P218 P41 8 1 110 P41 P218 P219 P41 8 1 110 P41 P219 P220 P41 8 1 110 P41 P220 P221 P41 8 1 110 P41 P221 P222 P41 8 1 110 P41 P224 P225 P41 15 1 20 P41 P226 P227 P41 15 1 20 P41 P228 P229 P41 15 1 20 P41 P26 P27 P42 30 1 5 P42 P28 P29 P42 5 1 -135 ITEM END # Templates ITEM TEMPLATES # name smiles CELL [P14][P24]([P41])[P25]([P14])[P42] FRUC [P11]1[P31][P41]1 GLUC [P12]1[P41][P42]1 KOJI [P14][P27]([P42])[P26]([P41])[P14] LAMI [P11][P212]([P41])[P213]([P41])[P11] Laminaraheptabiose [P223]([P41])([P11])[P224]([P41])([P11])[P225]([P41])([P11])[P226]([P41])([P11])[P227]([P41])([P11])[P228]([P41])([P11])[P229]([P41])[P11] MALT [P12][P22]([P42])[P23]([P11])[P42] Maltoheptaose [P216]([P41])([P14])[P217]([P41])([P14])[P218]([P41])([P14])[P219]([P41])([P14])[P220]([P41])([P14])[P221]([P41])([P14])[P222]([P41])[P14] NIGE [P14][P210]([P41])[P211]([P41])[P15] SOPH [P14][P28]([P42])[P29]([P42])[P14] SUCR [P13][P21]([P41])[P12]([P12])[P43] TREH [P14][P214]([P41])[P215]([P14])[P41] ITEM END moltemplate-2.22.4/moltemplate/force_fields/martini_original_format/surfactants.prm000066400000000000000000000033101505070741300310460ustar00rootroot00000000000000# # Martini interaction parameters using martini.21660.tmp # converted by emc_martini.pl v1.4, October 16, 2019 by Pieter J. in 't Veld # to be used in conjuction with EMC v9.4.4 or higher # # Force field definition ITEM DEFINE FFNAME MARTINI FFTYPE COARSE VERSION 2011 CREATED Oct 2019 LENGTH NANOMETER ENERGY KJ/MOL DENSITY G/CC MIX NONE NBONDED 1 INNER 0.9 CUTOFF 1.2 PAIR14 OFF ANGLE WARN TORSION IGNORE ITEM END # Masses ITEM MASS # type mass element ncons charge comment C11 56.108 C1 2 0 apolar C12 57.116 C1 2 0 apolar Qa1 96.0576 Qa 2 -1 charged ITEM END # Typing equivalences ITEM EQUIVALENCE # type pair incr bond angle torsion improper C11 C1 C11 C11 C11 C11 C12 C1 C12 C12 C12 C12 Qa1 Qa Qa1 Qa1 Qa1 Qa1 ITEM END # Bond parameters ITEM BOND # type1 type2 k l0 C1 C1 1250 0.47 C1 Na 1250 0.47 C1 P4 1250 0.47 C1 Qa 1250 0.47 C1 SNa 1250 0.37 C11 C11 1250 0.47 C11 C12 1250 0.47 C11 Qa1 10000 0.404 Na P1 1250 0.47 P1 Qa 1250 0.47 Q0 Qa 1250 0.47 SNa SNa 17000 0.33 SNa SP2 17000 0.33 ITEM END # Angle parameters ITEM ANGLE # type1 type2 type3 k theta0 C1 C1 C1 25 180 C1 C1 Na 25 180 C1 C1 P4 25 180 C1 C1 SNa 25 180 C1 Na P1 25 180 C1 SNa SNa 25 120 C11 C11 C12 25 180 C11 C11 Qa1 15 170 Na P1 Qa 25 180 SNa SNa SNa 50 130 SNa SNa SP2 50 130 ITEM END # Torsion parameters ITEM TORSION # type1 type2 type3 type4 k n delta ... SNa SNa SNa SNa 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 SNa SNa SNa SP2 1.96 1 180 0.18 2 0 0.33 3 0 0.12 4 0 ITEM END # Templates ITEM TEMPLATES # name smiles DPC [Q0+1][Qa-1][C1][C1][C1] EO5 [SP2][SNa][SNa][SNa][SNa][SNa][C1][C1][C1] HPC [Q0+1][Qa-1][P1][Na][C1] PCA [P4][C1][C1][C1][C1] PPC [Q0+1][Qa-1][P1][Na][C1][C1][C1] SDS [Qa1-1][C11][C11][C12] ITEM END moltemplate-2.22.4/moltemplate/force_fields/oplsaa.lt000066400000000000000000026127101505070741300227260ustar00rootroot00000000000000# This file was generated automatically using: # oplsaa2lt.py --name OPLSAA --out oplsaa2024.lt --par ../oplsaa2024_original_format/Jorgensen_et_al-2024-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2024_original_format/Jorgensen_et_al-2024-The_Journal_of_Physical_Chemistry_B.sup-3.sb # This file contains OPLSAA parameters and rules for creating angle, dihedral, # and improper interactions according to OPLSAA conventions. # (By default, this information in this file comes from this paper: # https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 # However that might not be true if custom "oplsaa.par" and "oplsaa.sb" # files were used when generating this file.) # # USAGE: You can create molecules using this force-field this way: # # import "oplsaa2024.lt" # # MyMolecule inherits OPLSAA { # # atom-id mol-id atom-type charge X Y Z # write('Data Atoms') { # $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 # $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 # : # } # } # # The atom charge in your molecule definition are ignored here and can be set # to 0.0. (Charges will be assigned later according to the force field rules.) # Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls # on the user. You must select the type of each atom in the molecule carefully # by looking at the description in the "In Charges" section of this file # (see below), and looking for a reasonable match. If your simulation is # non-neutral, or moltemplate complains that you have missing bond, angle, or # dihedral types, this means at least one of your atom types is incorrect. OPLSAA { # Below we will use lammps "set" command to assign atom charges # by atom type. https://docs.lammps.org/set.html # NOTE1: the commented blocks that you'll find are copied as found in the # original FF-file, so they don't respect the format/syntax used here # (I thought some of them could be useful anyway, so I kept them here) # NOTE2: I tried to maintain the same two-letter 'general' types as from # the original FF file. However, some changes had to be made to comply # to the inner functioning of moltemplate. Such changes were: # # C: --> C° # C$ --> C^ # N$ --> N^ # O$ --> O^ # C# --> C| # N* --> N§ # C(O) --> C⟮ # NOTE3: The original FF file had types for different water models, # but it was missing the relevant bonded interactions; therefore, I # skipped the water types from the original FF, and hardcoded some simple # water models, with the relevant bonded parameters # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, # the user is invited to read the proper sections in the LAMMPS user manual # to properly understand how to setup a simulation with the desided model. # As for OPC, it seems it could be implemented in LAMMPS similarly to the # TIP4P model (where OM distance should be 0.1594 angstrom). write_once("In Charges") { set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. set type @atom:5 charge 0.000 # B - B~ | set type @atom:6 charge 0.000 # C - C~ | set type @atom:7 charge 0.000 # N - N~ | set type @atom:8 charge 0.000 # O - O~ | set type @atom:9 charge 0.000 # F - F~ | set type @atom:10 charge 0.000 # Ne - Ne | set type @atom:11 charge 0.000 # Na - Na | set type @atom:12 charge 0.000 # Mg - Mg | set type @atom:13 charge 0.000 # Al - Al | set type @atom:14 charge 0.000 # Si - Si | set type @atom:15 charge 0.000 # P - P~ | set type @atom:16 charge 0.000 # S - S~ | set type @atom:17 charge 0.000 # Cl - Cl | set type @atom:18 charge 0.000 # Ar - Ar | set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe set type @atom:35 charge 0.000 # Br - Br | set type @atom:53 charge 0.000 # I - I~ | # # This file contains the non-bonded and torsional parameters that have been # published for the OPLS-AA force field and other unpublished parameters. # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, # J. Am. Chem. Soc. 118, 11225-11236 (1996). # # New Alkane Parameters - OPLS/2020 - also see 711-716 # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. # J. Phys. Chem. B 2022, 126, 5896-5907. set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene # Types 66-134 include UA parameters for # stored solvent models for BOSS and # should not be removed. set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) set type @atom:83 charge -0.450 # S - SH | S IN RSH " set type @atom:84 charge -0.470 # S - S~ | S IN RSR " set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " set type @atom:86 charge 0.235 # H - HS | H IN H2S " set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM set type @atom:101 charge 0.000 # He - He | Helium - " " set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) set type @atom:105 charge 0.000 # Xe - Xe | Xe - " set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 set type @atom:122 charge 0.248 # C - CT | C CCl4 set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished set type @atom:125 charge -0.459 # O - OY | DMSO set type @atom:126 charge 0.160 # C - C3 | DMSO set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA set type @atom:128 charge 0.340 # H - H~ | Ammonia set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF # ALL-ATOM PARAMETERS below here # 135 - 140 are old OPLS-AA alkane parameters set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 set type @atom:165 charge 0.000 # C - CA | Cipso in styrene set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 set type @atom:169 charge -0.700 # O - OH | O: diols set type @atom:170 charge 0.435 # H - HO | H(O): diols set type @atom:171 charge -0.730 # O - OH | O: triols set type @atom:172 charge 0.465 # H - HO | H(O): triols set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols set type @atom:174 charge 0.205 # C - CT | C(HROH): " set type @atom:175 charge 0.265 # C - CT | C(R2OH): " set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea set type @atom:251 charge -0.490 # N - N~ | N in imide set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide set type @atom:253 charge -0.420 # O - O~ | O in imide set type @atom:254 charge 0.370 # H - H~ | H(N) in imide set type @atom:255 charge 0.060 # H - HC | H(C) in formimide set type @atom:256 charge -0.120 # C - CT | C in CH3 imide set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide set type @atom:258 charge 0.000 # C - CT | C in R2CH imide set type @atom:259 charge 0.060 # C - CT | C in R3C imide set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile set type @atom:262 charge -0.430 # N - NZ | N benzonitrile set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 set type @atom:270 charge 0.450 # H - HO | H in CCOOH set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine set type @atom:313 charge -0.85 # N - N2 | DAP N-amine set type @atom:314 charge 0.37 # H - H~ | DAP H-amine set type @atom:315 charge -0.15 # C - CA | DAP C3 set type @atom:316 charge 0.10 # H - HA | DAP H3 set type @atom:317 charge -0.04 # C - CA | DAP C4 set type @atom:318 charge 0.10 # H - HA | DAP H4 set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside set type @atom:320 charge 0.50 # C - C~ | Uracil C2 set type @atom:321 charge -0.51 # N - NA | Uracil N3 set type @atom:322 charge 0.45 # C - C~ | Uracil C4 set type @atom:323 charge -0.07 # C - CM | Uracil C5 set type @atom:324 charge 0.08 # C - CM | Uracil C6 set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 set type @atom:335 charge -0.54 # N - NC | Cytosine N3 set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 set type @atom:346 charge -0.53 # N - NC | Adenine N1 set type @atom:347 charge 0.22 # C - CQ | Adenine C2 set type @atom:348 charge -0.55 # N - NC | Adenine N3 set type @atom:349 charge 0.38 # C - CB | Adenine C4 set type @atom:350 charge 0.15 # C - CB | Adenine C5 set type @atom:351 charge 0.44 # C - CA | Adenine C6 set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine set type @atom:361 charge -0.56 # N - NA | Guanine N1 set type @atom:362 charge 0.46 # C - CA | Guanine C2 set type @atom:363 charge -0.51 # N - NC | Guanine N3 set type @atom:364 charge 0.34 # C - CB | Guanine C4 set type @atom:365 charge 0.12 # C - CB | Guanine C5 set type @atom:366 charge 0.52 # C - C~ | Guanine C6 set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. set type @atom:380 charge 0.66 # C - CA | CytH+ C4 set type @atom:381 charge -0.06 # C - CM | CytH+ C5 set type @atom:382 charge 0.10 # C - CM | CytH+ C6 set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA set type @atom:395 charge -0.430 # O - OS | O " see 440 set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive # set type @atom:400 charge -1.0 # F - F~ | F- set type @atom:401 charge -1.0 # Cl - Cl | Cl- set type @atom:402 charge -1.0 # Br - Br | Br- set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) set type @atom:407 charge 1.0 # Na - Na | Na+ set type @atom:408 charge 1.0 # K - K~ | K+ set type @atom:409 charge 1.0 # Rb - Rb | Rb+ set type @atom:410 charge 1.0 # Cs - Cs | Cs+ # Old ion parameters: # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) # 406 03 Li 1.00 2.126452 0.018279 Li+ # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation # 408 19 K 1.00 4.934628 0.000328 K+ parameters: # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) # 410 55 Cs 1.00 6.715999 0.000081 Cs+ set type @atom:411 charge 2.00 # Mg - Mg | Mg++ set type @atom:412 charge 2.00 # Ca - Ca | Ca++ set type @atom:413 charge 2.00 # Sr - Sr | Sr++ set type @atom:414 charge 2.00 # Ba - Ba | Ba++ # set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate set type @atom:416 charge 0.10 # H - HC | H in CH3S- set type @atom:417 charge -0.90 # S - SH | S in CH3S- set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide set type @atom:419 charge 0.06 # H - HC | H in CH3O- set type @atom:420 charge -0.98 # O - OH | O in CH3O- set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- set type @atom:422 charge 0.19 # H - HC | H in CH2CN- set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- set type @atom:427 charge -1.31 # N - NC | N in CH3NH- set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- set type @atom:441 charge -0.92 # O - O2 | O= in " set type @atom:442 charge -0.60 # O - OS | O in " dimethyl set type @atom:443 charge 0.30 # C - CT | C in " phosphate set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- set type @atom:446 charge -1.12 # O - O2 | O= in " set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG set type @atom:449 charge -0.10 # H - HC | H in " set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- set type @atom:451 charge -0.97 # O - O2 | O= in " set type @atom:452 charge -0.63 # O - OS | O in " methyl set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG set type @atom:455 charge -0.51 # C - CT | C(P) " set type @atom:456 charge 0.08 # H - HC | H(CP) " set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate set type @atom:458 charge 0.32 # C - CT | C(O) " " set type @atom:459 charge 0.02 # H - HC | H(CO) " " set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate set type @atom:461 charge -0.47 # C - CT | C(P) " " set type @atom:462 charge 0.12 # H - HC | H(CP) " " set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester set type @atom:474 charge 1.48 # S - SY | S in sulfonamide set type @atom:475 charge -0.68 # O - OY | O in sulfonamide set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester set type @atom:493 charge 1.374 # S - SY | S in sulfone set type @atom:494 charge -0.687 # O - OY | O in sulfone set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide set type @atom:500 charge 0.075 # C - CS | CG in TRP set type @atom:501 charge -0.055 # C - CB | CD C in TRP set type @atom:502 charge 0.130 # C - CN | CE C in TRP set type @atom:503 charge -0.570 # N - NA | NE in TRP set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP set type @atom:505 charge -0.005 # C - CT | CB in HIS set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE set type @atom:509 charge 0.385 # C - CR | CE1 in HIP set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE set type @atom:512 charge -0.540 # N - NA | N in HIP set type @atom:513 charge 0.460 # H - H~ | H on N in HIP set type @atom:514 charge -0.115 # C - CW | CD1 in TRP set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR set type @atom:519 charge 0.000 # C - C! | biphenyl C1 set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 set type @atom:525 charge 0.155 # H - HA | H2 in pyridine set type @atom:526 charge 0.065 # H - HA | H3 in pyridine set type @atom:527 charge -0.468 # N - NC | N in pyrazine set type @atom:528 charge 0.192 # C - CA | C in pyrazine set type @atom:529 charge 0.042 # H - HA | H in pyrazine set type @atom:530 charge -0.839 # N - NC | N in pyrimidine set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine set type @atom:537 charge -0.331 # N - NC | N in pyridazine set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine set type @atom:542 charge -0.239 # N - NA | N in pyrrole set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole set type @atom:557 charge -0.257 # N - NA | N1 in imidazole set type @atom:558 charge 0.275 # C - CR | C2 in imidazole set type @atom:559 charge -0.563 # N - NB | N3 in imidazole set type @atom:560 charge 0.185 # C - CV | C4 in imidazole set type @atom:561 charge -0.286 # C - CW | C5 in imidazole set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole set type @atom:563 charge 0.078 # H - HA | H2 in imidazole set type @atom:564 charge 0.075 # H - HA | H4 in imidazole set type @atom:565 charge 0.187 # H - HA | H5 in imidazole set type @atom:566 charge -0.190 # O - OA | O in furan set type @atom:567 charge -0.019 # C - CW | C2 in furan set type @atom:568 charge -0.154 # C - CS | C3 in furan set type @atom:569 charge 0.142 # H - HA | H2 in furan set type @atom:570 charge 0.126 # H - HA | H3 in furan set type @atom:571 charge -0.257 # O - OS | O in oxazole set type @atom:572 charge 0.511 # C - CR | C2 in oxazole set type @atom:573 charge -0.590 # N - NB | N in oxazole set type @atom:574 charge 0.169 # C - CV | C4 in oxazole set type @atom:575 charge -0.148 # C - CW | C5 in oxazole set type @atom:576 charge 0.043 # H - HA | H2 in oxazole set type @atom:577 charge 0.091 # H - HA | H4 in oxazole set type @atom:578 charge 0.181 # H - HA | H5 in oxazole set type @atom:579 charge -0.122 # O - OS | O in isoxazole set type @atom:580 charge -0.413 # N - NB | N in isoxazole set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole set type @atom:587 charge -0.500 # N - NA | N1 in indole set type @atom:588 charge 0.001 # C - CW | C2 in indole set type @atom:589 charge -0.390 # C - CS | C3 in indole set type @atom:590 charge -0.270 # C - CA | C4 in indole set type @atom:591 charge -0.127 # C - CA | C5 in indole set type @atom:592 charge -0.108 # C - CA | C6 in indole set type @atom:593 charge -0.258 # C - CA | C7 in indole set type @atom:594 charge 0.220 # C - CW | C8 in indole set type @atom:595 charge 0.225 # C - CS | C9 in indole set type @atom:596 charge 0.376 # H - H~ | H1 in indole set type @atom:597 charge 0.147 # H - HA | H2 in indole set type @atom:598 charge 0.172 # H - HA | H3 in indole set type @atom:599 charge 0.155 # H - HA | H4 in indole set type @atom:600 charge 0.107 # H - HA | H5 in indole set type @atom:601 charge 0.110 # H - HA | H6 in indole set type @atom:602 charge 0.140 # H - HA | H7 in indole set type @atom:603 charge -0.694 # N - NC | N1 in quinoline set type @atom:604 charge 0.425 # C - CA | C2 in quinoline set type @atom:605 charge -0.359 # C - CA | C3 in quinoline set type @atom:606 charge -0.008 # C - CA | C4 in quinoline set type @atom:607 charge -0.197 # C - CA | C5 in quinoline set type @atom:608 charge -0.112 # C - CA | C6 in quinoline set type @atom:609 charge -0.070 # C - CA | C7 in quinoline set type @atom:610 charge -0.307 # C - CA | C8 in quinoline set type @atom:611 charge 0.563 # C - CA | C9 in quinoline set type @atom:612 charge -0.051 # C - CA | C10 in quinoline set type @atom:613 charge 0.028 # H - HA | H2 in quinoline set type @atom:614 charge 0.146 # H - HA | H3 in quinoline set type @atom:615 charge 0.119 # H - HA | H4 in quinoline set type @atom:616 charge 0.133 # H - HA | H5 in quinoline set type @atom:617 charge 0.113 # H - HA | H6 in quinoline set type @atom:618 charge 0.114 # H - HA | H7 in quinoline set type @atom:619 charge 0.157 # H - HA | H8 in quinoline set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) set type @atom:621 charge 0.679 # C - CQ | C2 in purine set type @atom:622 charge -0.788 # N - NC | N3 in purine set type @atom:623 charge 0.736 # C - CB | C4 in purine set type @atom:624 charge 0.038 # C - CB | C5 in purine set type @atom:625 charge 0.343 # C - CA | C6 in purine set type @atom:626 charge -0.642 # N - NB | N7 in purine set type @atom:627 charge 0.452 # C - CR | C8 in purine set type @atom:628 charge -0.682 # N - NA | N9 in purine set type @atom:629 charge 0.024 # H - HA | H2 in purine set type @atom:630 charge 0.101 # H - HA | H6 in purine set type @atom:631 charge 0.086 # H - HA | H8 in purine set type @atom:632 charge 0.413 # H - H~ | H9 in purine set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L set type @atom:634 charge 0.242 # C - CR | C2 in thiazole set type @atom:635 charge -0.515 # N - NB | N in thiazole set type @atom:636 charge 0.228 # C - CV | C4 in thiazole set type @atom:637 charge -0.299 # C - CW | C5 in thiazole set type @atom:638 charge 0.101 # H - HA | H2 in thiazole set type @atom:639 charge 0.068 # H - HA | H4 in thiazole set type @atom:640 charge 0.205 # H - HA | H5 in thiazole set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine set type @atom:644 charge 0.130 # C - CA | C5 in serotonin set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - set type @atom:698 charge 4.000 # Th - Th | Th+4 set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ set type @atom:703 charge 3.000 # La - La | La+3 set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene set type @atom:725 charge 0.450 # C - CT | CF3 " set type @atom:726 charge -0.200 # F - F~ | F " set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG set type @atom:749 charge -0.620 # N - NY | NE " set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) set type @atom:752 charge 0.550 # C - CA | CZ " " " set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles set type @atom:754 charge 0.460 # C - CZ | C IN RCN " set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's set type @atom:773 charge -0.450 # O - OS | " OS parameters set type @atom:774 charge 0.210 # C - CT | " C in CH2 set type @atom:775 charge 0.160 # C - CT | " C in CH set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 set type @atom:777 charge 0.030 # H - HC | " H in CH2 set type @atom:778 charge 0.030 # H - HC | " H in CH set type @atom:779 charge 0.060 # H - HC | " H in CH3 set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ set type @atom:785 charge 1.3400 # P - P~ | P in PF6- set type @atom:786 charge -0.3900 # F - F~ | F in PF6- set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test set type @atom:791 charge 0.450 # C - CF | CF3 " test set type @atom:792 charge -0.200 # F - F~ | F " test set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 set type @atom:900 charge -0.900 # N - NT | N primary amines set type @atom:901 charge -0.780 # N - NT | N secondary amines set type @atom:902 charge -0.630 # N - NT | N tertiary amines set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H set type @atom:927 charge 0.020 # C - CT | H3C-C%C set type @atom:928 charge 0.080 # C - CT | RCH2-C%C set type @atom:929 charge 0.140 # C - CT | R2CH-C%C set type @atom:930 charge 0.200 # C - CT | R3C-C%C set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping set type @atom:934 charge -0.655 # O - OH | O5' by Deping set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " set type @atom:964 charge 0.48 # C - CF | CF4 " set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene set type @atom:967 charge 0.150 # H - HC | H in CF2H " set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " set type @atom:977 charge 0.103 # H - HC | H in RCHBr " set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc # # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site # set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative set type @atom:1015 charge 0.100 # H - HC | H in RCHI # set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site # set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide set type @atom:1027 charge 0.170 # C - CY | CH epoxide set type @atom:1028 charge 0.200 # C - CY | C epoxide set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) #--------- silicon - wlj unpublished set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C set type @atom:1153 charge 0.150 # H - HC | allene H set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 set type @atom:1157 charge -0.100 # C - C° | allene C2 set type @atom:1158 charge 0.200 # C - C° | ketene C2 set type @atom:1159 charge -0.250 # O - O~ | ketene O set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 set type @atom:1262 charge -0.6351 # O - OH | OH " set type @atom:1263 charge 0.4286 # H - HO | HO " set type @atom:1264 charge -0.2057 # F - F~ | F " set type @atom:1265 charge 0.0825 # H - HC | H " set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane # set type @atom:9999 charge -0.834 # O - tipO | TIP3P water O, long-range Coulombic solver set type @atom:9998 charge +0.417 # H - tipH | TIP3P water H, long-range Coulombic solver set type @atom:9997 charge 0.00 # O - tipO | TIP4P water O, long-range Coulombic solver set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver set type @atom:9994 charge 0.00 # O - tipO | TIP5P water O, long-range Coulombic solver set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver set type @atom:9991 charge -0.820 # O - spcO | SPC water O set type @atom:9989 charge -0.8476 # O - spcO | SPC/E water O set type @atom:9990 charge +0.410 # H - spcH | SPC water H set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H set type @atom:9987 charge 0.00 # O - opcO | OPC water O set type @atom:9986 charge +0.679142 # H - opcH | OPC water H set type @atom:9985 charge -1.358284 # XX - opcE | OPC water E } # (end of atom partial charges) write_once("Data Masses") { @atom:1 1.008 @atom:2 4.003 @atom:3 6.941 @atom:4 9.012 @atom:5 10.811 @atom:6 12.011 @atom:7 14.007 @atom:8 15.999 @atom:9 18.998 @atom:10 20.179 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@atom:1157 12.011 @atom:1158 12.011 @atom:1159 15.999 @atom:1160 12.011 @atom:1161 15.999 @atom:1200 12.011 @atom:1233 32.065 @atom:1234 12.011 @atom:1235 14.007 @atom:1236 12.011 @atom:1237 12.011 @atom:1239 1.008 @atom:1240 1.008 @atom:1260 12.011 @atom:1261 12.011 @atom:1262 15.999 @atom:1263 1.008 @atom:1264 18.998 @atom:1265 1.008 @atom:1268 12.011 @atom:1269 12.011 @atom:1270 12.011 @atom:1271 12.011 @atom:9999 15.999 @atom:9998 1.008 @atom:9997 15.999 @atom:9996 1.008 @atom:9995 0.00000000000000001 @atom:9994 15.999 @atom:9993 1.008 @atom:9992 0.00000000000000001 @atom:9991 15.999 @atom:9989 15.999 @atom:9990 1.008 @atom:9988 1.008 @atom:9987 15.999 @atom:9986 1.008 @atom:9985 0.00000000000000001 } # (end of atom masses) # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- # Each type of atom has a separate ID used for looking up bond parameters # and a separate ID for looking up 3-body angle interaction parameters # and a separate ID for looking up 4-body dihedral interaction parameters # and a separate ID for looking up 4-body improper interaction parameters # The complete @atom type name includes ALL of these ID numbers. There's # no need to force the end-user to type the complete name of each atom. # The "replace" command used below informs moltemplate that the short # @atom names we have been using above are equivalent to the complete # @atom names used below: replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } replace{ @atom:174 @atom:174_bCT_aCT_dCT_iCT } replace{ @atom:175 @atom:175_bCT_aCT_dCT_iCT } replace{ @atom:176 @atom:176_bHC_aHC_dHC_iHC } replace{ @atom:177 @atom:177_bOS_aOS_dOS_iOS } replace{ @atom:178 @atom:178_bC=_aC=_dC=_iC= } replace{ @atom:179 @atom:179_bOS_aOS_dOS_iOS } replace{ @atom:180 @atom:180_bOS_aOS_dOS_iOS } replace{ @atom:181 @atom:181_bCT_aCT_dCT_iCT } replace{ @atom:182 @atom:182_bCT_aCT_dCT_iCT } replace{ @atom:183 @atom:183_bCT_aCT_dCT_iCT } replace{ @atom:184 @atom:184_bCT_aCT_dCT_iCT } replace{ @atom:185 @atom:185_bHC_aHC_dHC_iHC } replace{ @atom:186 @atom:186_bOS_aOS_dOS_iOS } replace{ @atom:187 @atom:187_bOH_aOH_dOH_iOH } replace{ @atom:188 @atom:188_bHO_aHO_dHO_iHO } replace{ @atom:189 @atom:189_bCO_aCO_dCO_iCO } replace{ @atom:190 @atom:190_bHC_aHC_dHC_iHC } replace{ @atom:191 @atom:191_bCO_aCO_dCO_iCO } replace{ @atom:192 @atom:192_bHC_aHC_dHC_iHC } replace{ @atom:193 @atom:193_bCO_aCO_dCO_iCO } replace{ @atom:194 @atom:194_bHC_aHC_dHC_iHC } replace{ @atom:195 @atom:195_bCO_aCO_dCO_iCO } replace{ @atom:196 @atom:196_bHC_aHC_dHC_iHC } replace{ @atom:197 @atom:197_bCO_aCO_dCO_iCO } replace{ @atom:198 @atom:198_bCO_aCO_dCO_iCO } replace{ @atom:199 @atom:199_bCA_aCA_dCA_iCA } replace{ @atom:200 @atom:200_bSH_aSH_dSH_iSH } replace{ @atom:201 @atom:201_bSH_aSH_dSH_iSH } replace{ @atom:202 @atom:202_bS~_aS~_dS~_iS~ } replace{ @atom:203 @atom:203_bS~_aS~_dS~_iS~ } replace{ @atom:204 @atom:204_bHS_aHS_dHS_iHS } replace{ @atom:205 @atom:205_bHS_aHS_dHS_iHS } replace{ @atom:206 @atom:206_bCT_aCT_dCT_iCT } replace{ @atom:207 @atom:207_bCT_aCT_dCT_iCT } replace{ @atom:208 @atom:208_bCT_aCT_dCT_iCT } replace{ @atom:209 @atom:209_bCT_aCT_dCT_iCT } replace{ @atom:210 @atom:210_bCT_aCT_dCT_iCT } replace{ @atom:211 @atom:211_bCT_aCT_dCT_iCT } replace{ @atom:212 @atom:212_bCT_aCT_dCT_iCT } replace{ @atom:213 @atom:213_bCT_aCT_dCT_iCT } replace{ @atom:214 @atom:214_bCT_aCT_dCT_iCT } replace{ @atom:215 @atom:215_bCT_aCT_dCT_iCT } replace{ @atom:216 @atom:216_bCT_aCT_dCT_iCT } replace{ @atom:217 @atom:217_bCT_aCT_dCT_iCT } replace{ @atom:218 @atom:218_bCT_aCT_dCT_iCT } replace{ @atom:219 @atom:219_bCT_aCT_dCT_iCT } replace{ @atom:220 @atom:220_bCT_aCT_dCT_iCT } replace{ @atom:221 @atom:221_bCA_aCA_dCA_iCA } replace{ @atom:222 @atom:222_bS~_aS~_dS~_iS~ } replace{ @atom:223 @atom:223_bCT_aCT_dCT_iCT } replace{ @atom:224 @atom:224_bCT_aCT_dCT_iCT } replace{ @atom:225 @atom:225_bCT_aCT_dCT_iCT } replace{ @atom:226 @atom:226_bCl_aCl_dCl_iCl } replace{ @atom:227 @atom:227_bCM_aCM_dCM_iCM } replace{ @atom:228 @atom:228_bCA_aCA_dCA_iCA } replace{ @atom:229 @atom:229_bCT_aCT_dCT_iCT } replace{ @atom:230 @atom:230_bCT_aCT_dCT_iCT } replace{ @atom:231 @atom:231_bC~_aC~_dC~_iC~ } replace{ @atom:232 @atom:232_bC~_aC~_dC~_iC~ } replace{ @atom:233 @atom:233_bC~_aC~_dC~_iC~ } replace{ @atom:234 @atom:234_bC~_aC~_dC~_iC~ } replace{ @atom:235 @atom:235_bC~_aC~_dC~_iC~ } replace{ @atom:236 @atom:236_bO~_aO~_dO~_iO~ } replace{ @atom:237 @atom:237_bN~_aN~_dN~_iN~ } replace{ @atom:238 @atom:238_bN~_aN~_dN~_iN~ } replace{ @atom:239 @atom:239_bN~_aN~_dN~_iN~ } replace{ @atom:240 @atom:240_bH~_aH~_dH~_iH~ } replace{ @atom:241 @atom:241_bH~_aH~_dH~_iH~ } replace{ @atom:242 @atom:242_bCT_aCT_dCT_iCT } replace{ @atom:243 @atom:243_bCT_aCT_dCT_iCT } replace{ @atom:244 @atom:244_bCT_aCT_dCT_iCT } replace{ @atom:245 @atom:245_bCT_aCT_dCT_iCT } replace{ @atom:246 @atom:246_bCT_aCT_dCT_iCT } replace{ @atom:247 @atom:247_bC~_aC~_dC~_iC~ } replace{ @atom:248 @atom:248_bO~_aO~_dO~_iO~ } replace{ @atom:249 @atom:249_bN~_aN~_dN~_iN~ } replace{ @atom:250 @atom:250_bH~_aH~_dH~_iH~ } replace{ @atom:251 @atom:251_bN~_aN~_dN~_iN~ } replace{ @atom:252 @atom:252_bC~_aC~_dC~_iC~ } replace{ @atom:253 @atom:253_bO~_aO~_dO~_iO~ } replace{ @atom:254 @atom:254_bH~_aH~_dH~_iH~ } replace{ @atom:255 @atom:255_bHC_aHC_dHC_iHC } replace{ @atom:256 @atom:256_bCT_aCT_dCT_iCT } replace{ @atom:257 @atom:257_bCT_aCT_dCT_iCT } replace{ @atom:258 @atom:258_bCT_aCT_dCT_iCT } replace{ @atom:259 @atom:259_bCT_aCT_dCT_iCT } replace{ @atom:260 @atom:260_bCA_aCA_dCA_iCA } replace{ @atom:261 @atom:261_bCZ_aCZ_dCZ_iCZ } replace{ @atom:262 @atom:262_bNZ_aNZ_dNZ_iNZ } replace{ @atom:263 @atom:263_bCA_aCA_dCA_iCA } replace{ @atom:264 @atom:264_bCl_aCl_dCl_iCl } replace{ @atom:265 @atom:265_bN~_aN~_dN~_iN~ } replace{ @atom:266 @atom:266_bCA_aCA_dCA_iCA } replace{ @atom:267 @atom:267_bC~_aC~_dC~_iC~ } replace{ @atom:268 @atom:268_bOH_aOH_dOH_iOH } replace{ @atom:269 @atom:269_bO~_aO~_dO~_iO~ } replace{ @atom:270 @atom:270_bHO_aHO_dHO_iHO } replace{ @atom:271 @atom:271_bC~_aC~_dC~_iC~ } replace{ @atom:272 @atom:272_bO2_aO2_dO2_iO2 } replace{ @atom:273 @atom:273_bCT_aCT_dCT_iCT } replace{ @atom:274 @atom:274_bCT_aCT_dCT_iCT } replace{ @atom:275 @atom:275_bCT_aCT_dCT_iCT } replace{ @atom:276 @atom:276_bCT_aCT_dCT_iCT } replace{ @atom:277 @atom:277_bC~_aC~_dC~_iC~ } replace{ @atom:278 @atom:278_bO~_aO~_dO~_iO~ } replace{ @atom:279 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@atom:930_bCT_aCT_dCT_iCT } replace{ @atom:931 @atom:931_bCO_aCO_dCO_iCO } replace{ @atom:932 @atom:932_bCO_aCO_dCO_iCO } replace{ @atom:933 @atom:933_bCO_aCO_dCO_iCO } replace{ @atom:934 @atom:934_bOH_aOH_dOH_iOH } replace{ @atom:935 @atom:935_bHO_aHO_dHO_iHO } replace{ @atom:936 @atom:936_bN§_aN§_dN§_iN§ } replace{ @atom:937 @atom:937_bN§_aN§_dN§_iN§ } replace{ @atom:938 @atom:938_bN§_aN§_dN§_iN§ } replace{ @atom:939 @atom:939_bCZ_aCZ_dCZ_iCZ } replace{ @atom:940 @atom:940_bN3_aN3_dN3_iN3 } replace{ @atom:941 @atom:941_bH3_aH3_dH3_iH3 } replace{ @atom:942 @atom:942_bCT_aCT_dCT_iCT } replace{ @atom:943 @atom:943_bCT_aCT_dCT_iCT } replace{ @atom:944 @atom:944_bCT_aCT_dCT_iCT } replace{ @atom:945 @atom:945_bCT_aCT_dCT_iCT } replace{ @atom:946 @atom:946_bCW_aCW_dCW_iCW } replace{ @atom:947 @atom:947_bCS_aCS_dCS_iCS } replace{ @atom:948 @atom:948_bC!_aC!_dC!_iC! } replace{ @atom:949 @atom:949_bC!_aC!_dC!_iC! } replace{ @atom:950 @atom:950_bHC_aHC_dHC_iHC } replace{ @atom:951 @atom:951_bCT_aCT_dCT_iCT } replace{ @atom:952 @atom:952_bC~_aC~_dC~_iC~ } replace{ @atom:953 @atom:953_bN3_aN3_dN3_iN3 } replace{ @atom:954 @atom:954_bO2_aO2_dO2_iO2 } replace{ @atom:955 @atom:955_bH3_aH3_dH3_iH3 } replace{ @atom:956 @atom:956_bF~_aF~_dF~_iF~ } replace{ @atom:957 @atom:957_bCT_aCT_dCT_iCT } replace{ @atom:958 @atom:958_bHC_aHC_dHC_iHC } replace{ @atom:959 @atom:959_bCT_aCT_dCT_iCT } replace{ @atom:960 @atom:960_bCT_aCT_dCT_iCT } replace{ @atom:961 @atom:961_bCF_aCF_dCF_iCF } replace{ @atom:962 @atom:962_bCF_aCF_dCF_iCF } replace{ @atom:963 @atom:963_bCF_aCF_dCF_iCF } replace{ @atom:964 @atom:964_bCF_aCF_dCF_iCF } replace{ @atom:965 @atom:965_bF~_aF~_dF~_iF~ } replace{ @atom:966 @atom:966_bCT_aCT_dCT_iCT } replace{ @atom:967 @atom:967_bHC_aHC_dHC_iHC } replace{ @atom:968 @atom:968_bCT_aCT_dCT_iCT } replace{ @atom:969 @atom:969_bCT_aCT_dCT_iCT } replace{ @atom:970 @atom:970_bCl_aCl_dCl_iCl } replace{ @atom:971 @atom:971_bCT_aCT_dCT_iCT } replace{ @atom:972 @atom:972_bHC_aHC_dHC_iHC } replace{ @atom:973 @atom:973_bCT_aCT_dCT_iCT } replace{ @atom:974 @atom:974_bCT_aCT_dCT_iCT } replace{ @atom:975 @atom:975_bBr_aBr_dBr_iBr } replace{ @atom:976 @atom:976_bCT_aCT_dCT_iCT } replace{ @atom:977 @atom:977_bHC_aHC_dHC_iHC } replace{ @atom:978 @atom:978_bCT_aCT_dCT_iCT } replace{ @atom:979 @atom:979_bCT_aCT_dCT_iCT } replace{ @atom:980 @atom:980_bF~_aF~_dF~_iF~ } replace{ @atom:981 @atom:981_bCl_aCl_dCl_iCl } replace{ @atom:982 @atom:982_bBr_aBr_dBr_iBr } replace{ @atom:983 @atom:983_bCA_aCA_dCA_iCA } replace{ @atom:984 @atom:984_bOS_aOS_dOS_iOS } replace{ @atom:985 @atom:985_bCT_aCT_dCT_iCT } replace{ @atom:986 @atom:986_bF~_aF~_dF~_iF~ } replace{ @atom:987 @atom:987_bN~_aN~_dN~_iN~ } replace{ @atom:988 @atom:988_bCA_aCA_dCA_iCA } replace{ @atom:989 @atom:989_bCT_aCT_dCT_iCT } replace{ @atom:990 @atom:990_bC~_aC~_dC~_iC~ } replace{ @atom:991 @atom:991_bC~_aC~_dC~_iC~ } replace{ @atom:992 @atom:992_bO~_aO~_dO~_iO~ } replace{ @atom:993 @atom:993_bN~_aN~_dN~_iN~ } replace{ @atom:994 @atom:994_bH~_aH~_dH~_iH~ } replace{ @atom:995 @atom:995_bOH_aOH_dOH_iOH } replace{ @atom:996 @atom:996_bHO_aHO_dHO_iHO } replace{ @atom:997 @atom:997_bCT_aCT_dCT_iCT } replace{ @atom:998 @atom:998_bCT_aCT_dCT_iCT } replace{ @atom:1000 @atom:1000_bC!_aC!_dC!_iC! } replace{ @atom:1001 @atom:1001_bC!_aC!_dC!_iC! } replace{ @atom:1002 @atom:1002_bC!_aC!_dC!_iC! } replace{ @atom:1003 @atom:1003_bC!_aC!_dC!_iC! } replace{ @atom:1004 @atom:1004_bCA_aCA_dCA_iCA } replace{ @atom:1005 @atom:1005_bZn_aZn_dZn_iZn } replace{ @atom:1006 @atom:1006_bXC_aXC_dXC_iXC } replace{ @atom:1007 @atom:1007_bXB_aXB_dXB_iXB } replace{ @atom:1008 @atom:1008_bXI_aXI_dXI_iXI } replace{ @atom:1009 @atom:1009_bCA_aCA_dCA_iCA } replace{ @atom:1010 @atom:1010_bCl_aCl_dCl_iCl } replace{ @atom:1011 @atom:1011_bCT_aCT_dCT_iCT } replace{ @atom:1012 @atom:1012_bCT_aCT_dCT_iCT } replace{ @atom:1013 @atom:1013_bCT_aCT_dCT_iCT } replace{ @atom:1014 @atom:1014_bI~_aI~_dI~_iI~ } replace{ @atom:1015 @atom:1015_bHC_aHC_dHC_iHC } replace{ @atom:1016 @atom:1016_bCA_aCA_dCA_iCA } replace{ @atom:1017 @atom:1017_bBr_aBr_dBr_iBr } replace{ @atom:1018 @atom:1018_bCA_aCA_dCA_iCA } replace{ @atom:1019 @atom:1019_bI~_aI~_dI~_iI~ } replace{ @atom:1021 @atom:1021_bN~_aN~_dN~_iN~ } replace{ @atom:1022 @atom:1022_bCA_aCA_dCA_iCA } replace{ @atom:1025 @atom:1025_bO^_aO^_dO^_iO^ } replace{ @atom:1026 @atom:1026_bCY_aCY_dCY_iCY } replace{ @atom:1027 @atom:1027_bCY_aCY_dCY_iCY } replace{ @atom:1028 @atom:1028_bCY_aCY_dCY_iCY } replace{ @atom:1029 @atom:1029_bHC_aHC_dHC_iHC } replace{ @atom:1032 @atom:1032_bCA_aCA_dCA_iCA } replace{ @atom:1033 @atom:1033_bN~_aN~_dN~_iN~ } replace{ @atom:1034 @atom:1034_bCA_aCA_dCA_iCA } replace{ @atom:1035 @atom:1035_bC~_aC~_dC~_iC~ } replace{ @atom:1036 @atom:1036_bO~_aO~_dO~_iO~ } replace{ @atom:1037 @atom:1037_bNM_aNM_dNM_iNM } replace{ @atom:1038 @atom:1038_bCT_aCT_dCT_iCT } replace{ @atom:1039 @atom:1039_bCT_aCT_dCT_iCT } replace{ @atom:1040 @atom:1040_bCT_aCT_dCT_iCT } replace{ @atom:1041 @atom:1041_bCT_aCT_dCT_iCT } replace{ @atom:1042 @atom:1042_bHC_aHC_dHC_iHC } replace{ @atom:1043 @atom:1043_bC~_aC~_dC~_iC~ } replace{ @atom:1044 @atom:1044_bO~_aO~_dO~_iO~ } replace{ @atom:1045 @atom:1045_bHC_aHC_dHC_iHC } replace{ @atom:1049 @atom:1049_bCT_aCT_dCT_iCT } replace{ @atom:1050 @atom:1050_bCT_aCT_dCT_iCT } replace{ @atom:1051 @atom:1051_bCT_aCT_dCT_iCT } replace{ @atom:1052 @atom:1052_bCT_aCT_dCT_iCT } replace{ @atom:1053 @atom:1053_bCT_aCT_dCT_iCT } replace{ @atom:1054 @atom:1054_bCT_aCT_dCT_iCT } replace{ @atom:1055 @atom:1055_bCT_aCT_dCT_iCT } replace{ @atom:1056 @atom:1056_bCT_aCT_dCT_iCT } replace{ @atom:1057 @atom:1057_bCT_aCT_dCT_iCT } replace{ @atom:1058 @atom:1058_bCT_aCT_dCT_iCT } replace{ @atom:1060 @atom:1060_bSi_aSi_dSi_iSi } replace{ @atom:1061 @atom:1061_bSi_aSi_dSi_iSi } replace{ @atom:1062 @atom:1062_bSi_aSi_dSi_iSi } replace{ @atom:1063 @atom:1063_bSi_aSi_dSi_iSi } replace{ @atom:1064 @atom:1064_bH~_aH~_dH~_iH~ } replace{ @atom:1065 @atom:1065_bCT_aCT_dCT_iCT } replace{ @atom:1066 @atom:1066_bCT_aCT_dCT_iCT } replace{ @atom:1067 @atom:1067_bCT_aCT_dCT_iCT } replace{ @atom:1068 @atom:1068_bCT_aCT_dCT_iCT } replace{ @atom:1069 @atom:1069_bCA_aCA_dCA_iCA } replace{ @atom:1070 @atom:1070_bSi_aSi_dSi_iSi } replace{ @atom:1071 @atom:1071_bSi_aSi_dSi_iSi } replace{ @atom:1072 @atom:1072_bSi_aSi_dSi_iSi } replace{ @atom:1073 @atom:1073_bOH_aOH_dOH_iOH } replace{ @atom:1074 @atom:1074_bHO_aHO_dHO_iHO } replace{ @atom:1075 @atom:1075_bSi_aSi_dSi_iSi } replace{ @atom:1076 @atom:1076_bSi_aSi_dSi_iSi } replace{ @atom:1077 @atom:1077_bSi_aSi_dSi_iSi } replace{ @atom:1078 @atom:1078_bOS_aOS_dOS_iOS } replace{ @atom:1079 @atom:1079_bSi_aSi_dSi_iSi } replace{ @atom:1080 @atom:1080_bSi_aSi_dSi_iSi } replace{ @atom:1081 @atom:1081_bSi_aSi_dSi_iSi } replace{ @atom:1082 @atom:1082_bSi_aSi_dSi_iSi } replace{ @atom:1083 @atom:1083_bSi_aSi_dSi_iSi } replace{ @atom:1084 @atom:1084_bSi_aSi_dSi_iSi } replace{ @atom:1096 @atom:1096_bCA_aCA_dCA_iCA } replace{ @atom:1097 @atom:1097_bHA_aHA_dHA_iHA } replace{ @atom:1098 @atom:1098_bCA_aCA_dCA_iCA } replace{ @atom:1099 @atom:1099_bHA_aHA_dHA_iHA } replace{ @atom:1100 @atom:1100_bF~_aF~_dF~_iF~ } replace{ @atom:1101 @atom:1101_bCl_aCl_dCl_iCl } replace{ @atom:1102 @atom:1102_bBr_aBr_dBr_iBr } replace{ @atom:1103 @atom:1103_bI~_aI~_dI~_iI~ } replace{ @atom:1106 @atom:1106_bLi_aLi_dLi_iLi } replace{ @atom:1107 @atom:1107_bNa_aNa_dNa_iNa } replace{ @atom:1108 @atom:1108_bK~_aK~_dK~_iK~ } replace{ @atom:1109 @atom:1109_bRb_aRb_dRb_iRb } replace{ @atom:1110 @atom:1110_bCs_aCs_dCs_iCs } replace{ @atom:1111 @atom:1111_bMg_aMg_dMg_iMg } replace{ @atom:1112 @atom:1112_bCa_aCa_dCa_iCa } replace{ @atom:1113 @atom:1113_bSr_aSr_dSr_iSr } replace{ @atom:1114 @atom:1114_bBa_aBa_dBa_iBa } replace{ @atom:1120 @atom:1120_bCT_aCT_dCT_iCT } replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } # --------------- Non-Bonded interactions: --------------------- # https://docs.lammps.org/pair_lj.html # Syntax: # pair_coeff AtomType1 AtomType2 parameters... write_once("In Settings") { pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 } # (end of pair_coeffs) # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each # bonded sections such characters will be replaced with another character # that, at the time of writing, is not used for atom types (* -> £, ? -> €). # ------- Bond Interactions: ------- # https://docs.lammps.org/bond_harmonic.html # Syntax: # bond_coeff BondTypeName parameters... write_once("In Settings") { bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) bond_coeff @bond:C£_CB 388. 1.459 # TRP bond_coeff @bond:C£_CC 546. 1.352 # TRP bond_coeff @bond:C£_CG 546. 1.352 # TRP bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) bond_coeff @bond:C£_CW 546. 1.352 # TRP bond_coeff @bond:C£_HC 340. 1.08 # bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP bond_coeff @bond:C!_C! 385. 1.460 # wlj bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) bond_coeff @bond:C!_CM 385. 1.460 # wlj bond_coeff @bond:C!_CR 385. 1.460 # wlj bond_coeff @bond:C!_CS 385. 1.460 # wlj bond_coeff @bond:C!_CU 385. 1.460 # wlj bond_coeff @bond:C!_CV 385. 1.460 # wlj bond_coeff @bond:C!_CW 385. 1.460 # wlj bond_coeff @bond:C!_C~ 385. 1.460 # wlj bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 bond_coeff @bond:C!_NC 483. 1.339 # wlj bond_coeff @bond:C!_NE 385. 1.42 # bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR bond_coeff @bond:C2_CC 317. 1.504 # HIS bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG bond_coeff @bond:C2_F~ 367. 1.38 # wlj bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) bond_coeff @bond:C3_C3 260. 1.526 # Ethane bond_coeff @bond:C3_CH 260. 1.526 # ALA bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) bond_coeff @bond:C3_N3 367. 1.471 # bond_coeff @bond:C3_NT 382. 1.448 # " bond_coeff @bond:C3_N~ 337. 1.449 # est bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER bond_coeff @bond:C3_OS 320. 1.425 # DMP bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 bond_coeff @bond:C=_CT 317. 1.51 # wlj bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein bond_coeff @bond:C=_HA 340. 1.08 # wlj bond_coeff @bond:C=_HC 340. 1.08 # wlj bond_coeff @bond:C=_N2 481. 1.340 # wlj bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 bond_coeff @bond:C=_NC 457. 1.290 # imine bond_coeff @bond:C=_N~ 481. 1.340 # wlj bond_coeff @bond:CA_Br 300. 1.87 # wlj bond_coeff @bond:CA_C! 469. 1.40 # bond_coeff @bond:CA_C= 427. 1.433 # bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE bond_coeff @bond:CA_CB 469. 1.404 # ADE bond_coeff @bond:CA_CC 469. 1.40 # TRP bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR bond_coeff @bond:CA_CJ 427. 1.433 # CYT bond_coeff @bond:CA_CM 427. 1.433 # bond_coeff @bond:CA_CN 469. 1.40 # TRP bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj bond_coeff @bond:CA_CY 317. 1.49 # wlj bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 bond_coeff @bond:CA_Cl 300. 1.725 # wlj bond_coeff @bond:CA_C| 427. 1.433 # bond_coeff @bond:CA_F~ 420. 1.354 # wlj bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. bond_coeff @bond:CA_I~ 250. 2.08 # wlj bond_coeff @bond:CA_N2 481. 1.340 # ARG bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) bond_coeff @bond:CA_NA 427. 1.381 # GUA bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) bond_coeff @bond:CA_OH 450. 1.364 # bond_coeff @bond:CA_OS 450. 1.364 # wlj bond_coeff @bond:CA_P~ 220. 1.78 # bond_coeff @bond:CA_SH 250. 1.74 # wlj bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT bond_coeff @bond:CB_C! 469. 1.40 # bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA bond_coeff @bond:CB_CD 469. 1.40 # TRP bond_coeff @bond:CB_CN 447. 1.419 # TRP bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA bond_coeff @bond:CB_NA 436. 1.374 # wlj bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA bond_coeff @bond:CB_OS 340. 1.360 # wlj bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) bond_coeff @bond:CC_CF 512. 1.375 # HIS bond_coeff @bond:CC_CG 518. 1.371 # HIS bond_coeff @bond:CC_CT 317. 1.504 # HIS bond_coeff @bond:CC_CV 512. 1.375 # HIS bond_coeff @bond:CC_CW 518. 1.371 # HIS bond_coeff @bond:CC_NA 422. 1.385 # HIS bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS bond_coeff @bond:CD_CC 469. 1.40 # TRP bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE bond_coeff @bond:CD_CN 469. 1.40 # TRP bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based bond_coeff @bond:CH_N~ 337. 1.449 # AA bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR bond_coeff @bond:CH_OS 320. 1.425 # SUG bond_coeff @bond:CI_NC 502. 1.324 # ADE bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT bond_coeff @bond:CJ_CM 549. 1.350 # THY bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT bond_coeff @bond:CK_H5 367. 1.08 # bond_coeff @bond:CK_HA 340. 1.08 # bond_coeff @bond:CK_NA 440. 1.371 # bond_coeff @bond:CK_NB 529. 1.304 # bond_coeff @bond:CK_N§ 440. 1.371 # bond_coeff @bond:CM_Br 300. 1.90 # wlj bond_coeff @bond:CM_C= 549. 1.340 # wlj bond_coeff @bond:CM_CM 549. 1.340 # wlj bond_coeff @bond:CM_CT 317. 1.51 # wlj bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 bond_coeff @bond:CM_Cl 300. 1.725 # wlj bond_coeff @bond:CM_F~ 420. 1.340 # wlj bond_coeff @bond:CM_H4 367. 1.08 # bond_coeff @bond:CM_HA 340. 1.08 # wlj bond_coeff @bond:CM_HC 340. 1.08 # wlj bond_coeff @bond:CM_I~ 250. 2.08 # wlj bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT bond_coeff @bond:CM_N~ 427. 1.381 # wlj bond_coeff @bond:CM_N§ 448. 1.365 # bond_coeff @bond:CM_OH 450. 1.370 # wlj bond_coeff @bond:CM_OS 450. 1.370 # wlj bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT bond_coeff @bond:CN_NA 428. 1.38 # TRP bond_coeff @bond:CO_C2 260. 1.526 # " bond_coeff @bond:CO_C3 260. 1.526 # " bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) bond_coeff @bond:CP_NA 477. 1.343 # HIS bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA bond_coeff @bond:CP_SA__1 250. 1.74 # wlj bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol bond_coeff @bond:CP_S~ 250. 1.74 # wlj bond_coeff @bond:CQ_H5 367. 1.08 # bond_coeff @bond:CQ_HA 367. 1.08 # bond_coeff @bond:CQ_N2 481. 1.340 # wlj bond_coeff @bond:CQ_NC 502. 1.324 # bond_coeff @bond:CQ_N~ 427. 1.381 # wlj bond_coeff @bond:CR_Br 300. 1.87 # wlj bond_coeff @bond:CR_CS 520. 1.370 # wlj bond_coeff @bond:CR_Cl 300. 1.725 # wlj bond_coeff @bond:CR_F~ 420. 1.354 # wlj bond_coeff @bond:CR_H5 367. 1.08 # bond_coeff @bond:CR_HA 367. 1.08 # bond_coeff @bond:CR_I~ 250. 2.08 # wlj bond_coeff @bond:CR_N2 481. 1.340 # wlj bond_coeff @bond:CR_NA 477. 1.343 # HIS bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) bond_coeff @bond:CR_NC 461. 1.354 # wlj bond_coeff @bond:CR_NS 477. 1.343 # HIS bond_coeff @bond:CR_NX 477. 1.343 # HIS bond_coeff @bond:CR_SA 250. 1.76 # wlj bond_coeff @bond:CR_S~ 250. 1.76 # wlj bond_coeff @bond:CS_Br 300. 1.87 # wlj bond_coeff @bond:CS_CB 469. 1.424 # " bond_coeff @bond:CS_CS 469. 1.424 # " bond_coeff @bond:CS_CT 317. 1.495 # wlj bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm bond_coeff @bond:CS_Cl 300. 1.725 # wlj bond_coeff @bond:CS_F~ 420. 1.354 # wlj bond_coeff @bond:CS_HA 367. 1.080 # " bond_coeff @bond:CS_I~ 250. 2.08 # wlj bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo bond_coeff @bond:CT_Br 245. 1.945 # wlj bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) bond_coeff @bond:CT_NC 337. 1.449 # wlj azide bond_coeff @bond:CT_NE 337. 1.475 # bond_coeff @bond:CT_NM 337. 1.449 # bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro bond_coeff @bond:CT_NT 382. 1.448 # " bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile bond_coeff @bond:CT_N^ 337. 1.449 # wlj bond_coeff @bond:CT_N~ 337. 1.449 # bond_coeff @bond:CT_N§ 337. 1.475 # bond_coeff @bond:CT_OH 320. 1.41 # bond_coeff @bond:CT_OS 320. 1.41 # bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) bond_coeff @bond:CU_Br 300. 1.87 # wlj bond_coeff @bond:CU_CA 469. 1.421 # " bond_coeff @bond:CU_CS 469. 1.424 # wlj bond_coeff @bond:CU_CW 520. 1.370 # wlj bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 bond_coeff @bond:CU_Cl 300. 1.725 # wlj bond_coeff @bond:CU_F~ 420. 1.354 # wlj bond_coeff @bond:CU_HA 367. 1.080 # " bond_coeff @bond:CU_I~ 250. 2.08 # wlj bond_coeff @bond:CU_NB 410. 1.320 # " bond_coeff @bond:CU_N~ 427. 1.381 # wlj bond_coeff @bond:CV_Br 300. 1.87 # wlj bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole bond_coeff @bond:CV_Cl 300. 1.725 # wlj bond_coeff @bond:CV_F~ 420. 1.354 # wlj bond_coeff @bond:CV_H4 367. 1.08 # bond_coeff @bond:CV_HA 367. 1.08 # bond_coeff @bond:CV_I~ 250. 2.08 # wlj bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS bond_coeff @bond:CW_Br 300. 1.87 # wlj bond_coeff @bond:CW_C=__2 549. 1.365 # bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG bond_coeff @bond:CW_CW 512. 1.375 # bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle bond_coeff @bond:CW_Cl 300. 1.725 # wlj bond_coeff @bond:CW_F~ 420. 1.354 # wlj bond_coeff @bond:CW_H4 367. 1.08 # bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj bond_coeff @bond:CW_I~ 250. 2.08 # wlj bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS bond_coeff @bond:CW_NB 410. 1.394 # bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans bond_coeff @bond:CW_N~ 427. 1.381 # wlj bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 bond_coeff @bond:CW_SA 250. 1.74 # wlj bond_coeff @bond:CW_S~ 250. 1.74 # wlj bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene bond_coeff @bond:CY_CT 280. 1.510 # " bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 bond_coeff @bond:CY_HC 340. 1.088 # " bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT bond_coeff @bond:CY_N^ 337. 1.449 # wlj bond_coeff @bond:CY_N~ 337. 1.449 # wlj bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 bond_coeff @bond:CY_S~ 222. 1.81 # wlj bond_coeff @bond:CZ_Br 330. 1.784 # wlj bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) bond_coeff @bond:CZ_Cl 330. 1.637 # wlj bond_coeff @bond:CZ_F~ 450. 1.279 # wlj bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 bond_coeff @bond:C^_CY 317. 1.522 # wlj bond_coeff @bond:C^_N^ 490. 1.335 # wlj bond_coeff @bond:C^_O~ 570. 1.229 # wlj bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 bond_coeff @bond:C|_CT 317. 1.51 # wlj bond_coeff @bond:C|_CZ 400. 1.444 # wlj bond_coeff @bond:C|_C| 549. 1.345 # wlj bond_coeff @bond:C|_HA 340. 1.08 # wlj bond_coeff @bond:C|_HC 340. 1.08 # wlj bond_coeff @bond:C|_NC 457. 1.290 # imine bond_coeff @bond:C~_Br 300. 1.98 # bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU bond_coeff @bond:C~_C3 317. 1.522 # END bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 bond_coeff @bond:C~_CB 447. 1.419 # GUA bond_coeff @bond:C~_CD 469. 1.40 # TYR bond_coeff @bond:C~_CH 317. 1.522 # AA bond_coeff @bond:C~_CJ 410. 1.444 # URA bond_coeff @bond:C~_CM 410. 1.444 # THY bond_coeff @bond:C~_CT 317. 1.522 # bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 bond_coeff @bond:C~_Cl 300. 1.79 # wlj bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. bond_coeff @bond:C~_F~ 420. 1.357 # wlj bond_coeff @bond:C~_N= 457. 1.290 # imine bond_coeff @bond:C~_NA 418. 1.388 # URAGUA bond_coeff @bond:C~_NC 457. 1.358 # CYT bond_coeff @bond:C~_NM 490. 1.335 # AA bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo bond_coeff @bond:C~_N~ 490. 1.335 # AA bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP bond_coeff @bond:C~_OH 450. 1.364 # TYR bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 bond_coeff @bond:D3_D3 340. 0.30 # JZV bond_coeff @bond:DM_Br 300. 0.30 # wlj bond_coeff @bond:DM_CA 367. 0.30 # wlj bond_coeff @bond:DM_CM 340. 0.30 # wlj bond_coeff @bond:DM_CT 340. 0.30 # wlj bond_coeff @bond:DM_CZ 340. 0.30 # wlj bond_coeff @bond:DM_Cl 300. 0.30 # wlj bond_coeff @bond:DM_D3 340. 0.30 # JZV bond_coeff @bond:DM_DM 340. 0.30 # wlj bond_coeff @bond:DM_F~ 300. 0.30 # wlj bond_coeff @bond:DM_HA 340. 0.30 # wlj bond_coeff @bond:DM_HC 340. 0.30 # wlj bond_coeff @bond:DM_HO 340. 0.10 # wlj bond_coeff @bond:DM_HS 340. 0.10 # wlj bond_coeff @bond:DM_H~ 340. 0.10 # wlj bond_coeff @bond:DM_I~ 300. 0.30 # wlj bond_coeff @bond:DM_N3 340. 0.30 # wlj bond_coeff @bond:DM_NB 367. 0.30 # wlj bond_coeff @bond:DM_NC 367. 0.30 # wlj bond_coeff @bond:DM_NT 340. 0.30 # wlj bond_coeff @bond:DM_N~ 367. 0.30 # wlj bond_coeff @bond:DM_OH 340. 0.30 # wlj bond_coeff @bond:DM_ON 340. 0.10 # wlj bond_coeff @bond:DM_OS 340. 0.30 # wlj bond_coeff @bond:DM_OY 340. 0.30 # wlj bond_coeff @bond:DM_O~ 553. 0.30 # wlj bond_coeff @bond:DM_SZ 340. 0.50 # wlj bond_coeff @bond:DM_S~ 340. 0.50 # wlj bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG bond_coeff @bond:H2_N~ 434. 1.01 # AA bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS bond_coeff @bond:H~_N3 434. 1.01 # bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS bond_coeff @bond:H~_NT 434. 1.01 # bond_coeff @bond:H~_N~ 434. 1.01 # AA bond_coeff @bond:H~_N§ 434. 1.01 # bond_coeff @bond:NA_NB 400. 1.349 # " bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N bond_coeff @bond:NB_SA 250. 1.73 # wlj bond_coeff @bond:NB_S~ 250. 1.73 # wlj bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin bond_coeff @bond:NE_H~ 434. 1.01 # bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 bond_coeff @bond:NT_OH 320. 1.45 # wlj bond_coeff @bond:NT_OS 320. 1.45 # wlj bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo bond_coeff @bond:N~_OH 400. 1.38 # wlj bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide bond_coeff @bond:N~_OS 320. 1.45 # wlj bond_coeff @bond:N~_S~ 250. 1.73 # wlj bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) bond_coeff @bond:OA_CR 462. 1.357 # " bond_coeff @bond:OA_NB 462. 1.399 # " bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) bond_coeff @bond:OS_CR 462. 1.357 # " bond_coeff @bond:OS_Cl 200. 1.69 # wlj bond_coeff @bond:OS_NB 462. 1.399 # " bond_coeff @bond:OS_OH 250. 1.47 # wlj bond_coeff @bond:OS_OS 250. 1.47 # wlj bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) bond_coeff @bond:O~_P~ 525. 1.48 # bond_coeff @bond:SY_C3 222. 1.81 # bond_coeff @bond:SY_C8 222. 1.76 # bond_coeff @bond:SY_CA 340. 1.77 # bond_coeff @bond:SY_CM 340. 1.79 # bond_coeff @bond:SY_CT 340. 1.77 # bond_coeff @bond:SY_F~ 450. 1.60 # bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT bond_coeff @bond:SY_N~ 434. 1.67 # bond_coeff @bond:SY_OH 450. 1.67 # bond_coeff @bond:SY_OS 450. 1.67 # bond_coeff @bond:SY_OY 700. 1.44 # bond_coeff @bond:SZ_CT 340. 1.79 # bond_coeff @bond:SZ_OY 700. 1.53 # bond_coeff @bond:Si_Br 151. 2.19 # wlj bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt bond_coeff @bond:Si_Cl 223. 2.02 # wlj bond_coeff @bond:Si_F~ 461. 1.57 # wlj bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt bond_coeff @bond:Si_I~ 108. 2.44 # wlj bond_coeff @bond:Si_NT 266. 1.74 # wlj bond_coeff @bond:Si_OH 374. 1.66 # wlj bond_coeff @bond:Si_OS 374. 1.66 # wlj bond_coeff @bond:Si_P~ 108. 2.25 # wlj bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt bond_coeff @bond:Si_S~ 144. 2.15 # wlj bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding bond_coeff @bond:XC_Cl 600. 1.60 # wlj bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) bond_coeff @bond:Zn_OH 94. 1.80 # " bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H } # (end of bond_coeffs) write_once("Data Bonds By Type") { @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* } # (end of bonds by type) # ------- Angle Interactions: ------- # https://docs.lammps.org/angle_harmonic.html # Syntax: # angle_coeff AngleTypeName parameters... write_once("In Settings") { angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) angle_coeff @angle:C£_CT_HC 35. 109.5 # angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) angle_coeff @angle:HC_C£_CB 35. 126.8 # angle_coeff @angle:HC_C£_CW 35. 126.8 # angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj angle_coeff @angle:C!_CA_C! 63. 120. # wlj angle_coeff @angle:C!_CA_HA 35. 120. # wlj angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB angle_coeff @angle:C!_N~_S~ 70. 117. # wlj angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET angle_coeff @angle:C2_C2_CO 63.0 112.4 # " angle_coeff @angle:C2_C2_F~ 50. 109.5 # angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG angle_coeff @angle:C2_CO_OS 80.0 109.5 # " angle_coeff @angle:C2_CS_CC 70. 125. # angle_coeff @angle:C2_CS_CG 70. 125. # angle_coeff @angle:C2_CS_CW 70. 125. # angle_coeff @angle:C2_CT_C2 40. 109.5 # angle_coeff @angle:C2_CT_C3 40. 109.5 # angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS angle_coeff @angle:C2_NT_C2 51.8 107.2 # " angle_coeff @angle:C2_NT_C3 51.8 107.2 # " angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based angle_coeff @angle:C2_N~_C3 50. 121.9 # angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based angle_coeff @angle:C2_OS_CO 100.0 113.0 # " angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) angle_coeff @angle:C2_SH_LP 150. 96.7 # angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) angle_coeff @angle:C2_S~_LP 150. 96.7 # angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE angle_coeff @angle:C3_C2_CO 63.0 112.4 # " angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY angle_coeff @angle:C3_CO_C3 40.0 109.5 # " angle_coeff @angle:C3_CO_OS 80.0 109.5 # " angle_coeff @angle:C3_CT_C3 40. 109.5 # angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) angle_coeff @angle:C3_N3_H3 35. 109.5 # angle_coeff @angle:C3_NT_C3 51.8 107.2 # " angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based angle_coeff @angle:C3_N~_H~ 38. 118.4 # TEST!!!!!!! angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines angle_coeff @angle:C3_N§_CK 70. 128.8 # angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) angle_coeff @angle:C3_OS_CO 100.0 113.0 # " angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) angle_coeff @angle:C3_SH_LP 150. 96.7 # angle_coeff @angle:C3_S~_LP 150. 96.7 # angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_SY_C3 62. 98.9 # angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C8_SY 70. 118. # angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj angle_coeff @angle:C=_CA_NC 70. 121.5 # angle_coeff @angle:C=_CM_CM 85. 117.0 # angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj angle_coeff @angle:C=_CM_OH 70. 123. # wlj angle_coeff @angle:C=_CM_OS 70. 123. # wlj angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj angle_coeff @angle:C=_C~_CT 70. 116. # wlj angle_coeff @angle:C=_C~_HC 80. 116. # wlj angle_coeff @angle:C=_C~_O~ 80. 124. # wlj angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding angle_coeff @angle:CA_C!_C! 63. 120. # wlj angle_coeff @angle:CA_C!_CA 63. 120. # wlj angle_coeff @angle:CA_C!_CB 63. 120. # wlj angle_coeff @angle:CA_C!_CR 63. 120. # wlj angle_coeff @angle:CA_C!_CS 63. 120. # wlj angle_coeff @angle:CA_C!_CU 63. 120. # wlj angle_coeff @angle:CA_C!_CV 63. 120. # wlj angle_coeff @angle:CA_C!_CW 63. 120. # wlj angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 angle_coeff @angle:CA_C=_CM 85. 117.0 # angle_coeff @angle:CA_C=_HC 35. 123.3 # angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj angle_coeff @angle:CA_CA_C! 63. 120. # wlj angle_coeff @angle:CA_CA_C= 70. 124. # wlj angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) angle_coeff @angle:CA_CA_CB 63. 120. # wlj angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole angle_coeff @angle:CA_CA_CY 70. 120.7 # " angle_coeff @angle:CA_CA_CZ 70. 120. # wlj angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp angle_coeff @angle:CA_CA_DM 10.0 90. # dummy angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj angle_coeff @angle:CA_CA_HA 35. 120. # angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) angle_coeff @angle:CA_CA_OH 70. 120. # angle_coeff @angle:CA_CA_OS 70. 120. # wlj angle_coeff @angle:CA_CA_SH 70. 120. # wlj angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) angle_coeff @angle:CA_CD_CD 85. 120. # PHE angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT angle_coeff @angle:CA_CM_CM 85. 117.0 # angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp angle_coeff @angle:CA_CM_HC 35. 123.3 # angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj angle_coeff @angle:CA_CT_C2 63.0 114.0 # " angle_coeff @angle:CA_CT_CA 40.0 109.5 # " angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj angle_coeff @angle:CA_CT_HC 35. 109.5 # angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj angle_coeff @angle:CA_CT_OS 50. 109.5 # angle_coeff @angle:CA_CT_P~ 43. 109.5 # " angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj angle_coeff @angle:CA_CU_HA 35. 128.6 # " angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 angle_coeff @angle:CA_C|_C| 85. 117.0 # angle_coeff @angle:CA_C|_HC 35. 123.3 # angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE angle_coeff @angle:CA_NC_CQ 70. 118.6 # angle_coeff @angle:CA_NC_CT 50. 118. # wlj angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj angle_coeff @angle:CA_N~_CT 50. 118. # wlj angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj angle_coeff @angle:CA_OH_HO 35. 113.0 # angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll angle_coeff @angle:CA_OS_SY 62.0 123.0 # angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj angle_coeff @angle:CA_SY_CT 62.0 102.0 # angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) angle_coeff @angle:CB_C!_C! 63. 120. # wlj angle_coeff @angle:CB_CA_CB 63. 120. # wlj angle_coeff @angle:CB_CA_CT 70. 128.6 # angle_coeff @angle:CB_CA_CW 63.0 106.4 # angle_coeff @angle:CB_CA_HA 35. 120.0 # angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE angle_coeff @angle:CB_CB_CB 63. 120. # wlj angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) angle_coeff @angle:CB_CB_CS 70. 107.3 # " angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP angle_coeff @angle:CB_CC_NA 70. 104.4 # angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP angle_coeff @angle:CB_CN_NA 70. 104.4 # angle_coeff @angle:CB_CS_CG 85. 106.4 # angle_coeff @angle:CB_CS_CS 70. 107.3 # " angle_coeff @angle:CB_CS_CT 70. 128.6 # angle_coeff @angle:CB_CS_CW 85. 106.4 # angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj angle_coeff @angle:CB_NA_NB 56. 113.1 # " angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE angle_coeff @angle:CB_NB_CK 70. 103.8 # angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE angle_coeff @angle:CB_NC_CQ 70. 111.0 # angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE angle_coeff @angle:CB_N§_CK 70. 105.4 # angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) angle_coeff @angle:CB_N§_CT 70. 125.8 # angle_coeff @angle:CB_N§_H~ 30. 125.8 # angle_coeff @angle:CB_OS_DM 10.0 125. # wlj angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) angle_coeff @angle:CC_CA_HA 35. 120.0 # angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) angle_coeff @angle:CC_CT_HC 35. 109.5 # angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE angle_coeff @angle:CE_N§_CT 70. 128.8 # angle_coeff @angle:CE_N§_H~ 35. 127.3 # angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) angle_coeff @angle:CH_NT_C2 51.8 107.2 # " angle_coeff @angle:CH_NT_C3 51.8 107.2 # " angle_coeff @angle:CH_NT_CH 51.8 107.2 # " angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT angle_coeff @angle:CH_N§_CK 70. 128.8 # angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) angle_coeff @angle:CH_OS_CO 100.0 113.0 # " angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT angle_coeff @angle:CJ_CM_CT 85. 119.7 # angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA angle_coeff @angle:CJ_N§_CT 70. 121.2 # angle_coeff @angle:CJ_N§_H~ 35. 119.2 # angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) angle_coeff @angle:CK_N§_CT 70. 128.8 # angle_coeff @angle:CK_N§_H~ 30. 128.8 # angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj angle_coeff @angle:CM_C=_N= 70. 121.2 # angle_coeff @angle:CM_C=_NC 70. 121.5 # angle_coeff @angle:CM_C=_N~ 70. 120.1 # angle_coeff @angle:CM_CA_N2 70. 120.1 # angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) angle_coeff @angle:CM_CA_NC 70. 121.5 # angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj angle_coeff @angle:CM_CM_H4 35. 119.7 # angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) angle_coeff @angle:CM_CM_N§ 70. 121.2 # angle_coeff @angle:CM_CM_OH 70. 123. # wlj angle_coeff @angle:CM_CM_OS 70. 123. # wlj angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj angle_coeff @angle:CM_CT_HC 35. 109.5 # angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 angle_coeff @angle:CM_C~_NA 70. 114.1 # THY angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 angle_coeff @angle:CM_N§_CT 70. 121.2 # angle_coeff @angle:CM_N§_H~ 35. 119.2 # angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT angle_coeff @angle:CN_CA_HA 35. 120.0 # angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_CM_HC 35. 123.3 # angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) angle_coeff @angle:CR_NA_NB 56. 113.1 # " angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 angle_coeff @angle:CR_NB_CW 70. 110.0 # angle_coeff @angle:CR_NB_DM 10.0 125. # wlj angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 angle_coeff @angle:CR_OS_CW 70. 104.0 # " angle_coeff @angle:CR_OS_DM 10.0 125. # wlj angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles angle_coeff @angle:CR_SY_CT 62.0 102.0 # angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj angle_coeff @angle:CR_S~_DM 10.0 130. # wlj angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:CS_CB_CA 85. 134.9 # angle_coeff @angle:CS_CB_CC 85. 108.8 # angle_coeff @angle:CS_CB_CD 85. 134.9 # angle_coeff @angle:CS_CB_CN 85. 108.8 # angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj angle_coeff @angle:CS_CS_C! 70. 127.5 # " angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CS_CS_HA 35. 127.5 # " angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole angle_coeff @angle:CS_CW_C! 70. 132.1 # " angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 angle_coeff @angle:CS_CW_HA 35. 132.1 # " angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose angle_coeff @angle:CT_CS_CW 70. 125. # angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 angle_coeff @angle:CT_CT_N§ 50. 109.5 # angle_coeff @angle:CT_CT_OH 50. 109.5 # angle_coeff @angle:CT_CT_OS 50. 109.5 # angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 angle_coeff @angle:CT_CT_P~ 43. 109.5 # " angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS angle_coeff @angle:CT_CT_SY 50.0 108.6 # angle_coeff @angle:CT_CT_SZ 50.0 108.6 # angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 angle_coeff @angle:CT_CW_CW 70. 120.00 # angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP angle_coeff @angle:CT_CY_CT 35. 114.3 # " angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj angle_coeff @angle:CT_C~_CA 70. 116. # wlj angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:CT_C~_NM 70. 116.6 # angle_coeff @angle:CT_C~_N~ 70. 116.6 # angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 angle_coeff @angle:CT_C~_O~ 80. 120.4 # angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 angle_coeff @angle:CT_N2_CT 50. 118. # angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) angle_coeff @angle:CT_N2_H~ 35. 118.4 # angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro angle_coeff @angle:CT_NT_C2 51.8 107.2 # " angle_coeff @angle:CT_NT_C3 51.8 107.2 # " angle_coeff @angle:CT_NT_CH 51.8 107.2 # " angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) angle_coeff @angle:CT_NT_H~ 35.0 109.5 # angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 angle_coeff @angle:CT_N~_H~ 38. 118.4 # angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj angle_coeff @angle:CT_OH_HO 55. 108.5 # angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj angle_coeff @angle:CT_OS_CT 60. 109.5 # angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj angle_coeff @angle:CT_OS_P~ 100. 120.5 # angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) angle_coeff @angle:CT_SH_LP 150. 96.7 # angle_coeff @angle:CT_SY_CT 62.0 102.0 # angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 angle_coeff @angle:CT_SZ_CT 62.0 96.0 # angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj angle_coeff @angle:CT_S~_LP 150. 96.7 # angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 angle_coeff @angle:CU_CA_HA 35. 128.2 # " angle_coeff @angle:CU_CS_CW 70. 103.8 # " angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj angle_coeff @angle:CU_NB_NA 70. 104.1 # " angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA angle_coeff @angle:CU_NB_OS 70. 105.3 # " angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole angle_coeff @angle:CV_CW_OA 70. 108.0 # " angle_coeff @angle:CV_CW_OS 70. 108.0 # " angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) angle_coeff @angle:CW_CS_C! 70. 125.7 # " angle_coeff @angle:CW_CS_CS 70. 107.3 # " angle_coeff @angle:CW_CS_CW 70. 103.8 # " angle_coeff @angle:CW_CS_HA 35. 125.7 # " angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj angle_coeff @angle:CW_CV_C! 70. 125.7 # " angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " angle_coeff @angle:CW_CW_NA 70. 120.0 # angle_coeff @angle:CW_CW_NB 70. 120.0 # angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 angle_coeff @angle:CW_NB_NA 70. 104.1 # " angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj angle_coeff @angle:CW_OA_NB 70. 108.9 # " angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan angle_coeff @angle:CW_OS_DM 10.0 125. # wlj angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj angle_coeff @angle:CW_S~_DM 10.0 130. # wlj angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj angle_coeff @angle:CY_CT_HC 37.5 110.7 # " angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj angle_coeff @angle:CY_CY_CA 37.5 121.3 # " angle_coeff @angle:CY_CY_CP 37.5 121.3 # " angle_coeff @angle:CY_CY_CT 37.5 117.2 # " angle_coeff @angle:CY_CY_CY 30.0 83.0 # " angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 angle_coeff @angle:CY_CY_C^ 63. 85.0 # " angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " angle_coeff @angle:CY_CY_O^ 50. 90.0 # " angle_coeff @angle:CY_CY_S~ 55. 128.0 # " angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " angle_coeff @angle:CY_C^_O~ 80. 134.0 # " angle_coeff @angle:CY_N^_CT 50. 126.0 # " angle_coeff @angle:CY_N^_C^ 50. 94.0 # " angle_coeff @angle:CY_N~_C~ 55. 128.0 # " angle_coeff @angle:CY_N~_H~ 40. 113.0 # " angle_coeff @angle:CY_O^_CY 60. 90.0 # " angle_coeff @angle:CY_S~_CT 62. 94.0 # " angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj angle_coeff @angle:CZ_CY_HC 35. 116.0 # " angle_coeff @angle:CZ_C~_O~ 80. 123.0 # angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 angle_coeff @angle:C^_N^_CT 55. 127.0 # " angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj angle_coeff @angle:C~_CA_HA 35. 120.0 # angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA angle_coeff @angle:C~_CB_CW 70. 130. # wlj angle_coeff @angle:C~_CB_NB 70. 130. # GUA angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA angle_coeff @angle:C~_CM_C3 85. 119.7 # THY angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY angle_coeff @angle:C~_CM_CM 85. 120.7 # angle_coeff @angle:C~_CM_CT 70. 119.7 # angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj angle_coeff @angle:C~_CM_HA 35. 119.7 # angle_coeff @angle:C~_CM_HC 35. 119.7 # angle_coeff @angle:C~_CS_CW 70. 130. # wlj angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT angle_coeff @angle:C~_CT_HC 35. 109.5 # angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj angle_coeff @angle:C~_CV_NB 70. 130. # GUA angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:C~_NM_CT 50. 121.9 # angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj angle_coeff @angle:C~_N~_CT 50. 121.9 # angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj angle_coeff @angle:C~_N~_OS 70. 108.6 # " angle_coeff @angle:C~_N~_S~ 70. 112. # wlj angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT angle_coeff @angle:C~_N§_CM 70. 121.6 # angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 angle_coeff @angle:C~_N§_CT 70. 117.6 # angle_coeff @angle:C~_N§_H~ 35. 119.2 # angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH angle_coeff @angle:C~_OS_C2 83. 116.9 # angle_coeff @angle:C~_OS_C3 83. 116.9 # angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 angle_coeff @angle:C~_OS_CT 83. 116.9 # " angle_coeff @angle:C~_O~_DM 35. 113.0 # angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj angle_coeff @angle:DM_N3_CA 10.0 100. # wlj angle_coeff @angle:DM_N3_CR 10.0 100. # wlj angle_coeff @angle:DM_N3_CT 10.0 100. # wlj angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj angle_coeff @angle:DM_O~_DM 10. 117.0 # angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** angle_coeff @angle:H4_CW_NA 35. 120.0 # angle_coeff @angle:H5_CQ_NC 35. 115.45 # angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole angle_coeff @angle:HA_CA_DM 2.0 90. # dummy angle_coeff @angle:HA_CA_NA 35. 120.0 # angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj angle_coeff @angle:HA_CK_N§ 35. 120.0 # angle_coeff @angle:HA_CM_NA 35. 120.0 # angle_coeff @angle:HA_CQ_NC 35. 115.45 # angle_coeff @angle:HA_CR_NA 35. 120.0 # angle_coeff @angle:HA_CR_NB 35. 120.0 # angle_coeff @angle:HA_CR_OA 35. 117.0 # " angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) angle_coeff @angle:HC_CM_N§ 35. 119.1 # angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 angle_coeff @angle:HC_CO_N§ 35. 109.5 # angle_coeff @angle:HC_CS_CB 35. 126.8 # angle_coeff @angle:HC_CS_CW 35. 126.8 # angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj angle_coeff @angle:HC_CT_N2 35. 109.5 # angle_coeff @angle:HC_CT_N3 35. 109.5 # angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) angle_coeff @angle:HC_CT_NC 35. 109.5 # angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:HC_CT_NM 35. 109.5 # angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile angle_coeff @angle:HC_CT_N~ 35. 109.5 # angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) angle_coeff @angle:HC_CT_OH 35. 109.5 # angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG angle_coeff @angle:HC_CT_P+ 41. 109.5 # " angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) angle_coeff @angle:HC_CT_SH 35. 109.5 # angle_coeff @angle:HC_CT_S~ 35. 109.5 # angle_coeff @angle:HC_CY_CA 35. 114.0 # " angle_coeff @angle:HC_CY_CP 35. 114.0 # " angle_coeff @angle:HC_CY_CT 35. 114.3 # " angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " angle_coeff @angle:HC_CY_HC 35. 114.3 # " angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT angle_coeff @angle:HC_CY_N^ 35. 111.0 # " angle_coeff @angle:HC_CY_N~ 35. 108.0 # " angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check angle_coeff @angle:HC_C~_N~ 40. 114. # wlj angle_coeff @angle:HC_C~_OH 40. 115. # " angle_coeff @angle:HC_C~_OS 40. 115. # " angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) angle_coeff @angle:HO_OH_Zn 100. 126. # angle_coeff @angle:HS_SH_HS 35. 92.07 # angle_coeff @angle:HS_SH_LP 150. 96.7 # angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj angle_coeff @angle:H~_N~_SY 100.0 111.0 # angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj angle_coeff @angle:LP_N=_C! 150.0 120.0 # angle_coeff @angle:LP_N=_C= 150.0 120.0 # angle_coeff @angle:LP_N=_CA 150.0 120.0 # angle_coeff @angle:LP_N=_CM 150.0 120.0 # angle_coeff @angle:LP_N=_N= 150.0 120.0 # angle_coeff @angle:LP_NB_CP 150.0 128.0 # angle_coeff @angle:LP_NB_CR 150.0 128.0 # angle_coeff @angle:LP_NB_CU 150.0 128.0 # angle_coeff @angle:LP_NB_CV 150.0 128.0 # angle_coeff @angle:LP_NB_NH 150.0 128.0 # angle_coeff @angle:LP_NB_NS 150.0 128.0 # angle_coeff @angle:LP_NB_NX 150.0 128.0 # angle_coeff @angle:LP_NB_OA 150.0 128.0 # angle_coeff @angle:LP_NB_SA 150.0 128.0 # angle_coeff @angle:LP_NC_C! 150.0 120.0 # angle_coeff @angle:LP_NC_C= 150.0 120.0 # angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 angle_coeff @angle:LP_NC_CB 150.0 120.0 # angle_coeff @angle:LP_NC_CM 150.0 120.0 # angle_coeff @angle:LP_NC_CQ 150.0 120.0 # angle_coeff @angle:LP_NC_CT 150.0 120.0 # angle_coeff @angle:LP_NC_CZ 150.0 120.0 # angle_coeff @angle:LP_NC_C° 150.0 120.0 # angle_coeff @angle:LP_NC_H~ 150.0 120.0 # angle_coeff @angle:LP_NC_NC 150.0 120.0 # angle_coeff @angle:LP_NC_OH 150.0 120.0 # angle_coeff @angle:LP_NC_OS 150.0 120.0 # angle_coeff @angle:LP_NC_S~ 150.0 120.0 # angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # angle_coeff @angle:LP_OA_CB 150.0 126.0 # angle_coeff @angle:LP_OA_CR 150.0 126.0 # angle_coeff @angle:LP_OA_CW 150.0 126.0 # angle_coeff @angle:LP_OA_NB 150.0 126.0 # angle_coeff @angle:LP_SA_CB 150.0 134.0 # angle_coeff @angle:LP_SA_CP 150.0 134.0 # angle_coeff @angle:LP_SA_CR 150.0 134.0 # angle_coeff @angle:LP_SA_NB 150.0 134.0 # angle_coeff @angle:LP_SH_LP 10. 160.0 # angle_coeff @angle:LP_S~_LP 10. 160.0 # angle_coeff @angle:LP_S~_S~ 150. 96.7 # angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj angle_coeff @angle:NA_CK_H5 35. 123.05 # angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT angle_coeff @angle:NA_CM_H4 35. 119.1 # angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj angle_coeff @angle:NA_CR_SY 70. 120. # wlj angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA angle_coeff @angle:NA_NB_DM 10.0 125. # wlj angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj angle_coeff @angle:NB_CK_H5 35. 123.05 # angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles angle_coeff @angle:NB_CR_OS 70. 115.0 # " angle_coeff @angle:NB_CR_SA 70. 115.0 # " angle_coeff @angle:NB_CR_SY 70. 120. # wlj angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj angle_coeff @angle:NB_CU_CS 70. 111.9 # " angle_coeff @angle:NB_CU_CT 70. 118.9 # " angle_coeff @angle:NB_CU_CZ 70. 118.9 # angle_coeff @angle:NB_CU_HA 35. 118.9 # " angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj angle_coeff @angle:NB_CW_CS 70. 111.9 # " angle_coeff @angle:NB_CW_CT 70. 118.9 # " angle_coeff @angle:NB_NA_CA 70. 118.4 # " angle_coeff @angle:NB_NA_CT 70. 118.4 # " angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 angle_coeff @angle:NB_NB_DM 10.0 125. # wlj angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles angle_coeff @angle:NB_OS_DM 10.0 125. # wlj angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole angle_coeff @angle:NB_S~_DM 10.0 130. # wlj angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai angle_coeff @angle:NC_CA_OH 70. 120. # wlj angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj angle_coeff @angle:NC_CQ_NC 70. 129.1 # angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj angle_coeff @angle:NC_C~_NA 70. 118.6 # angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:NM_C~_O~ 80. 122.9 # angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj angle_coeff @angle:N^_CT_CT 80. 110.0 # " angle_coeff @angle:N^_CT_C~ 80. 113.0 # " angle_coeff @angle:N^_CT_HC 35. 109.5 # " angle_coeff @angle:N^_CY_S~ 55. 109.0 # " angle_coeff @angle:N^_C^_CY 70. 91.0 # " angle_coeff @angle:N^_C^_O~ 80. 134.0 # " angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT angle_coeff @angle:N~_CY_C^ 70. 117.0 # " angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj angle_coeff @angle:N~_OS_CB 70. 104.5 # " angle_coeff @angle:N~_SY_CA 100. 103.0 # angle_coeff @angle:N~_SY_CT 100.0 103.0 # angle_coeff @angle:N~_Zn_N~ 20. 109.5 # angle_coeff @angle:N~_Zn_O~ 20. 109.5 # angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG angle_coeff @angle:N§_CK_H5 35. 123.05 # angle_coeff @angle:N§_CK_NB 70. 113.9 # angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) angle_coeff @angle:N§_CT_OS 50. 109.5 # angle_coeff @angle:N§_C~_NA 70. 115.4 # URA angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) angle_coeff @angle:OH_SY_CA 75.0 96.4 # angle_coeff @angle:OH_SY_CT 75.0 96.4 # angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj angle_coeff @angle:OS_CM_HC 35. 114.5 # angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj angle_coeff @angle:OS_C~_CT 81. 111.4 # " angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) angle_coeff @angle:OS_SY_F~ 62.0 107.0 # angle_coeff @angle:OS_SY_OY 62.0 107.0 # angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) angle_coeff @angle:OY_SY_CA 74. 107.2 # angle_coeff @angle:OY_SY_CT 74.0 108.9 # angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT angle_coeff @angle:OY_SY_N~ 120.0 107.0 # angle_coeff @angle:OY_SY_OH 74.0 108.7 # angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F angle_coeff @angle:OY_SZ_CT 74.0 107.0 # angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:O~_C~_O2 80. 126.0 # adk angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) angle_coeff @angle:P~_CA_CA 85. 119.4 # angle_coeff @angle:P~_OS_P~ 100. 120.5 # angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj angle_coeff @angle:SY_CA_CA 85. 119.4 # angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT angle_coeff @angle:SY_CT_HC 35.0 109.5 # angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT angle_coeff @angle:SY_N~_CT 50. 120.0 # angle_coeff @angle:SY_OH_HO 74.0 110.0 # angle_coeff @angle:SZ_CT_HC 35.0 109.5 # angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 angle_coeff @angle:YC_CY_CY 30.0 79.2 # " angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H } # (end of angle_coeffs) write_once("Data Angles By Type") { @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* 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@atom:*_b*_aS~*_d*_i* @angle:C7_C7_C2 @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C7_C7_C3 @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C7_C7_C7 @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC7*_d*_i* @angle:C7_C7_CH @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C7_C7_CT @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C8_C7_C2 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C8_C7_C3 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C8_C7_C7 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC7*_d*_i* @angle:C8_C7_C8 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC8*_d*_i* @angle:C8_C7_CH @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C8_C7_CT @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C8_C8_C2 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C8_C8_C3 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C8_C8_C7 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* @angle:C8_C8_C8 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* @angle:C8_C8_CH @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C8_C8_CT @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C8_SY_C3 @atom:*_b*_aC8*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C9_C7_C2 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C9_C7_C3 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C9_C7_C7 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC7*_d*_i* @angle:C9_C7_C8 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC8*_d*_i* @angle:C9_C7_CH @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C9_C7_CT @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C9_C8_C2 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C9_C8_C3 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C9_C8_C7 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC7*_d*_i* @angle:C9_C8_C8 @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC8*_d*_i* @angle:C9_C8_CH @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C9_C8_CT @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C9_C8_SY @atom:*_b*_aC9*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aSY*_d*_i* @angle:C=_C!_C! @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:C=_C!_CR @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @angle:C=_C!_CS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:C=_C!_CW @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:C=_C!_NA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:C=_C!_NX @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* @angle:C=_C=_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C=_C=_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:C=_C=_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:C=_CA_NC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:C=_CM_CM @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:C=_CM_C~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:C=_CM_HA @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:C=_CM_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:C=_CM_OH @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:C=_CM_OS @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:C=_CT_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:C=_CZ_CZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:C=_CZ_NZ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* @angle:C=_C|_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C=_C|_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:C=_C~_CT @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C=_C~_HC @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:C=_C~_O~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:C=_N~_H~ @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CA_Br_DM @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CA_Br_XB @atom:*_b*_aCA*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* @angle:CA_C!_C! @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:CA_C!_CA @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* 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@atom:*_b*_aP~*_d*_i* @angle:CJ_CA_N2 @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @angle:CJ_CA_NC @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CJ_CJ_N§ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:CJ_CM_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CJ_C~_NA @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CJ_C~_O~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:CJ_N§_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CJ_N§_H~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CK_NA_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CK_NA_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CK_N§_CO @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @angle:CK_N§_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CK_N§_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CM_Br_XB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* @angle:CM_C=_C= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:CM_C=_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CM_C=_C~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:CM_C=_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:CM_C=_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CM_C=_N= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN=*_d*_i* @angle:CM_C=_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CM_C=_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:CM_CA_N2 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:CT_CT_NY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* @angle:CT_CT_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:CT_CT_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:CT_CT_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:CT_CT_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:CT_CT_P+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* @angle:CT_CT_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @angle:CT_CT_SH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @angle:CT_CT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* @angle:CT_CT_SZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSZ*_d*_i* @angle:CT_CT_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSi*_d*_i* @angle:CT_CT_S~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* @angle:CT_CV_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CT_CW_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* @angle:CT_CW_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CT_CW_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CT_CW_OA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* @angle:CT_CX_CX @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* @angle:CT_CX_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CT_CY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_CY_O^__2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* @angle:CT_CY_O^__1 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* @angle:CT_CZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:CT_CZ_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* @angle:CT_Cl_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CT_Cl_XC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* @angle:CT_C~_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:CT_C~_CA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:CT_C~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_C~_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:CT_C~_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:CT_C~_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CT_C~_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @angle:CT_C~_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @angle:CT_C~_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:CT_C~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* @angle:CT_C~_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:CT_C~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:CT_C~_S= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* @angle:CT_F~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CT_HC_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CT_HC_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CT_I~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CT_I~_XI @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* @angle:CT_N2_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_N2_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* @angle:CT_N2_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CT_N3_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_N3_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* @angle:CT_NC_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CT_NC_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* @angle:CT_NC_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aON*_d*_i* @angle:CT_NE_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_NE_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:CT_NM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_NO_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* @angle:CT_NT_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:CT_NT_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:CT_NT_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:CT_NT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_NT_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CT_NT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* @angle:CT_NY_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CT_NZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:CT_N~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_N~_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CT_OH_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CT_OH_HO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* 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@atom:*_b*_aO~*_d*_i* @angle:CY_N^_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CY_N^_C^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @angle:CY_N~_C~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:CY_N~_H~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CY_O^_CY @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* @atom:*_b*_aCY*_d*_i* @angle:CY_S~_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CZ_C=_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CZ_CM_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CZ_CY_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CZ_C~_O~ @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:CZ_S~_CT @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C^_N^_CT @atom:*_b*_aC^*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:Cl_CM_HC @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:Cl_CT_Cl @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:Cl_Si_CT @atom:*_b*_aCl*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C|_C=_CM @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:C|_C=_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C|_C=_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:C|_C|_C= @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:C|_C|_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C|_C|_CZ @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:C|_C|_C| @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @angle:C|_C|_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:C~_C2_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C~_C2_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C~_C2_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:C~_C2_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:C~_CA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C~_CA_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_CA_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:C~_CA_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:C~_CB_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:C~_CB_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:C~_CB_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:C~_CB_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:C~_CD_CD @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* @angle:C~_CH_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C~_CH_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C~_CH_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* 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@atom:*_b*_aNC*_d*_i* @angle:N~_CA_HA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:N~_CQ_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* } # (end of angles by type) # ----------- Dihedral Interactions: ------------ # https://docs.lammps.org/dihedral_opls.html # Syntax: # dihedral_coeff DihedralTypeName parameters... write_once("In Settings") { dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A dihedral_coeff @dihedral:CT_NT_CT_CT__4 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.536 -0.128 0.695 0.0 # exocyclic amines dihedral_coeff @dihedral:CT_NT_CT_CT__2 0.416 -0.128 0.695 0.0 # amine all-atom dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__10 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin dihedral_coeff @dihedral:C~_CT_CT_CT__9 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__8 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__7 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__6 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__5 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__4 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__3 -1.751 1.606 0.000 0.0 # Chi-1' Pro OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CT__7 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CT__5 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CT__4 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CT__3 1.964 0.000 0.659 0.0 # N-propylformamide dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro } # (end of dihedral_coeffs) write_once("Data Dihedrals By Type") { @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CS_C~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CW_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CW_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CW_NA_€€__2 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CW_NA_€€__1 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CW_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CY_CY_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CY_C^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CY_N^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CY_S~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CZ_CZ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_C|_C|_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_C~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NA_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NA_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NA_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NA_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NB_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NB_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NB_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NB_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NC_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NC_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NC_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NC_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_N~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_N~_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_N~_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_N~_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_N~_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_Zn_N~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_Zn_O~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CA_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* @dihedral:€€_CA_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* @dihedral:€€_CA_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:€€_CA_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* @dihedral:€€_CQ_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* @dihedral:€€_CT_CZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:€€_CT_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* @dihedral:€€_CT_C~_O~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:€€_CT_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:€€_CT_SY_N~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* @dihedral:€€_CT_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* @dihedral:€€_C|_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* @dihedral:€€_N~_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* @dihedral:€T_CT_C~_O2 @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* @dihedral:€T_CT_C~_O~ @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* 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@atom:*_b*_a*_dF~*_i* @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:C~_CT_CT_CT__10 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* } # (end of dihedrals by type) # ---------- Improper Interactions: ---------- # https://docs.lammps.org/dihedral_opls.html # https://docs.lammps.org/improper_cvff.html # https://docs.lammps.org/improper_harmonic.html # Syntax: # improper_coeff ImproperTypeName parameters write_once("In Settings") { improper_coeff @improper:CA_€€_€€_€€ 2.5000 -1 2 # improper torsion 9/08 was 2.2 improper_coeff @improper:CM_€€_€€_€€ 15.0000 -1 2 # improper torsion improper_coeff @improper:N~_€€_€€_€€ 2.5000 -1 2 # improper torsion 9/08 was 2.0 improper_coeff @improper:C~_O~_€€_€€ 10.5000 -1 2 # improper torsion # UNTRUSTED: improper_coeff @improper:CT_CM_CM_CT -4.0000 -1 2 # allenes improper # UNTRUSTED: improper_coeff @improper:CT_CM_CM_HC -4.0000 -1 2 # allenes improper # UNTRUSTED: improper_coeff @improper:HC_CM_CM_CT -4.0000 -1 2 # allenes improper # UNTRUSTED: improper_coeff @improper:HC_CM_CM_HC -4.0000 -1 2 # allenes improper } # (end of improper_coeffs) write_once("Data Impropers By Type (cenIsortJKL.py)") { @improper:CA_€€_€€_€€ @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* @improper:CM_€€_€€_€€ @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* @improper:N~_€€_€€_€€ @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* @improper:C~_O~_€€_€€ @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* # UNTRUSTED: @improper:CT_CM_CM_CT @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* # UNTRUSTED: @improper:CT_CM_CM_HC @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* # UNTRUSTED: @improper:HC_CM_CM_CT @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* # UNTRUSTED: @improper:HC_CM_CM_HC @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* } # (end of impropers by type) # LAMMPS supports many different kinds of bonded and non-bonded # interactions which can be selected at run time. Eventually # we must inform LAMMPS which of them we will need. We specify # this in the "In Init" section: write_once("In Init") { units real atom_style full bond_style harmonic angle_style harmonic dihedral_style opls improper_style cvff #("harmonic" also works but coeffs should be 2x larger) # NOTE: in the original oplsaa2008.lt file the pair style was # lj/cut/coul/long 11.0 11.0 # but with an accompanying note stating that OPLSAA/M (2015) # uses a different pair style, the one used here # (as I trusted the original author) pair_style lj/charmm/coul/long 9.0 11.0 pair_modify mix geometric special_bonds lj/coul 0.0 0.0 0.5 kspace_style pppm 0.0001 } #end of init parameters write_once("WARNING_PLEASE_USE_oplsaa2024.lt_INSTEAD.TXT") { The "oplsaa.lt" file is being deprecated and will be removed soon. So in the future, please use "import oplsaa2024.lt" (instead of "import oplsaa.lt") in all of your .lt files. Why? All future versions of the OPLSAA force field file will be given unique names (eg "oplsaa2008.lt", "oplsaa2024.lt"). This will protect users from changes in the @atom type numbers (which vary according to the version). } } moltemplate-2.22.4/moltemplate/force_fields/oplsaa2008.lt000066400000000000000000022155351505070741300232440ustar00rootroot00000000000000# This file contains OPLSAA parameters and rules for creating angle, dihedral, # and improper interactions according to OPLSAA conventions, taken from # "OPLS All-Atom Parameters for Organic Molecules, Ions, # Peptides & Nucleic Acids, July 2008" and distributed with BOSS Version 4.8. # This file was generated automatically using this script: # # tinkerparm2lt.py -name OPLSAA -file oplsaa.prm -dihedral-style opls -zeropad 3 # # The "oplsaa.prm" file was downloaded on 2021-8-31 from the TINKER github page: # # https://github.com/TinkerTools/tinker/blob/release/params/oplsaa.prm # # (Corrections to impropers were added by David Huang (adelaide.edu.au)) # (Additional conversion details are explained at the end of this file.) # Urey-Bradley parameters are not included, and a quadratic energy function # is used (rather than a cosine) for the improper interactions (in order # to take advantage of available GPU acceleration in LAMMPS at this time). # # USAGE: You can create molecules using this force-field this way: # # MyMolecule inherits OPLSAA { # # atom-id mol-id atom-type charge X Y Z # write('Data Atoms') { # $atom:C1 $mol @atom:88 0.00 -0.6695 0.000000 0.000000 # $atom:H11 $mol @atom:89 0.00 -1.234217 -0.854458 0.000000 # : : : : : : # } # } # # You can omit the atom charge in your molecule definition. # (Partial charges will be assigned later according to the force field rules.) # Responsibility for choosing the atom types (eg "@atom:88", "@atom:89") falls # on the user. You must select the type of each atom in the molecule carefully # by looking at the description in the "In Charges" section of this file # (see below), and looking for a reasonable match. If your simulation is # non-neutral, or moltemplate complains that you have missing bond, angle, or # dihedral types, this means at least one of your atom types is incorrect. OPLSAA { # Below we will use lammps "set" command to assign atom charges # by atom type. http://lammps.sandia.gov/doc/set.html write_once("In Charges") { #--------------------- IMPORTANT ----------------------- # The first 56 atom types (excluding 48,49) are not intended for use in an # ordinary (all-atom) simulation. Instead, these atoms were intended for # use with "United Atom" molecules which lack hydrogen atoms. # (They belong to the OPLSUA force field, not the OPLSAA force field.) #-------------------------------------------------------- set type @atom:1 charge -0.22 # "Fluoride -CH2-F (UA)" DON'T USE(OPLSUA) set type @atom:2 charge 0.22 # "Fluoride -CH2-F (UA)" DON'T USE(OPLSUA) set type @atom:3 charge 0.55 # "Acetic Acid -COOH (UA)" DON'T USE(OPLSUA) set type @atom:4 charge -0.5 # "Acetic Acid >C=O (UA)" DON'T USE(OPLSUA) set type @atom:5 charge -0.58 # "Acetic Acid -OH (UA)" DON'T USE(OPLSUA) set type @atom:6 charge 0.08 # "Acetic Acid CH3- (UA)" DON'T USE(OPLSUA) set type @atom:7 charge 0.45 # "Acetic Acid -OH (UA)" DON'T USE(OPLSUA) set type @atom:8 charge 0.0 # "Methane CH4 (UA)" DON'T USE(OPLSUA) set type @atom:9 charge 0.0 # "Ethane CH3- (UA)" DON'T USE(OPLSUA) set type @atom:10 charge 0.0 # "N-Alkane CH3- (UA)" DON'T USE(OPLSUA) set type @atom:11 charge 0.0 # "Isobutane CH3- (UA)" DON'T USE(OPLSUA) set type @atom:12 charge 0.0 # "Neopentane CH3- (UA)" DON'T USE(OPLSUA) set type @atom:13 charge 0.0 # "Alkanes -CH2- (UA)" DON'T USE(OPLSUA) set type @atom:14 charge 0.0 # "1-Alkene CH2= (UA)" DON'T USE(OPLSUA) set type @atom:15 charge 0.0 # "Isobutane CH (UA)" DON'T USE(OPLSUA) set type @atom:16 charge 0.0 # "2-Alkene -CH= (UA)" DON'T USE(OPLSUA) set type @atom:17 charge 0.0 # "Aromatic CH (UA)" DON'T USE(OPLSUA) set type @atom:18 charge 0.0 # "Neopentane C (UA)" DON'T USE(OPLSUA) set type @atom:19 charge 0.0 # "Isobutene >C= (UA)" DON'T USE(OPLSUA) set type @atom:20 charge -0.7 # "Alcohol OH (UA)" DON'T USE(OPLSUA) set type @atom:21 charge 0.435 # "Alcohol OH (UA)" DON'T USE(OPLSUA) set type @atom:22 charge 0.265 # "Methanol CH3- (UA)" DON'T USE(OPLSUA) set type @atom:23 charge 0.265 # "Ethanol -CH2OH (UA)" DON'T USE(OPLSUA) set type @atom:24 charge -0.47 # "Hydrogen Sulfide H2S" DON'T USE(OPLSUA) set type @atom:25 charge -0.45 # "Alkyl Sulfide RSH (UA)" DON'T USE(OPLSUA) set type @atom:26 charge -0.47 # "Thioether RSR (UA)" DON'T USE(OPLSUA) set type @atom:27 charge -0.3 # "Disulfide RSSR (UA)" DON'T USE(OPLSUA) set type @atom:28 charge 0.235 # "Hydrogen Sulfide H2S" DON'T USE(OPLSUA) set type @atom:29 charge 0.27 # "Alkyl Sulfide RSH (UA)" DON'T USE(OPLSUA) set type @atom:30 charge 0.18 # "Methyl Sulfide CH3 (UA)" DON'T USE(OPLSUA) set type @atom:31 charge 0.18 # "Alkyl Sulfide CH2 (UA)" DON'T USE(OPLSUA) set type @atom:32 charge 0.235 # "Thioether CH3 (UA)" DON'T USE(OPLSUA) set type @atom:33 charge 0.235 # "Thioether CH2 (UA)" DON'T USE(OPLSUA) set type @atom:34 charge 0.3 # "Disulfide CH3 (UA)" DON'T USE(OPLSUA) set type @atom:35 charge 0.3 # "Disulfide CH2 (UA)" DON'T USE(OPLSUA) set type @atom:36 charge -0.43 # "Acetonitrile -CN (UA)" DON'T USE(OPLSUA) set type @atom:37 charge 0.28 # "Acetonitrile -CN (UA)" DON'T USE(OPLSUA) set type @atom:38 charge 0.15 # "Acetonitrile CH3 (UA)" DON'T USE(OPLSUA) set type @atom:39 charge 0.265 # "Isopropanol >CHOH (UA)" DON'T USE(OPLSUA) set type @atom:40 charge 0.265 # "t-Butanol COH (UA)" DON'T USE(OPLSUA) set type @atom:41 charge -0.5 # "Ether ROR (UA)" DON'T USE(OPLSUA) set type @atom:42 charge 0.25 # "Ether CH3-OR (UA)" DON'T USE(OPLSUA) set type @atom:43 charge 0.25 # "Ether -CH2-OR (UA)" DON'T USE(OPLSUA) set type @atom:44 charge 0.5 # "Methylene Chloride (UA)" DON'T USE(OPLSUA) set type @atom:45 charge -0.25 # "Methylene Chloride (UA)"DON'T USE(OPLSUA) set type @atom:46 charge 0.42 # "Chloroform CHCl3 (UA)" DON'T USE(OPLSUA) set type @atom:47 charge -0.14 # "Chloroform CHCl3 (UA)" DON'T USE(OPLSUA) set type @atom:48 charge 0.248 # "Carbon Tetrachloride" set type @atom:49 charge -0.062 # "Carbon Tetrachloride" set type @atom:50 charge 0.139 # "DMSO >S=O (UA)" DON'T USE(OPLSUA) set type @atom:51 charge -0.459 # "DMSO >S=O (UA)" DON'T USE(OPLSUA) set type @atom:52 charge 0.16 # "DMSO CH3- (UA)" DON'T USE(OPLSUA) set type @atom:53 charge -0.5 # "DMF C=O (UA)" DON'T USE(OPLSUA) set type @atom:54 charge -0.57 # "DMF CON< (UA)" DON'T USE(OPLSUA) set type @atom:55 charge 0.5 # "DMF C=O (UA)" DON'T USE(OPLSUA) set type @atom:56 charge 0.285 # "DMF CH3- (UA)" DON'T USE(OPLSUA) #-------------------------------------------------------- # ORDINARY (OPLSAA) ATOM TYPES BEGIN HERE: # Do not use the "UA" atom types above this line in an all-atom simulation. #-------------------------------------------------------- set type @atom:57 charge 0.0 # "Dummy Atom" set type @atom:58 charge 0.0 # "Helium Atom" set type @atom:59 charge 0.0 # "Neon Atom" set type @atom:60 charge 0.0 # "Argon Atom" set type @atom:61 charge 0.0 # "Krypton Atom" set type @atom:62 charge 0.0 # "Xenon Atom" set type @atom:63 charge -0.834 # "TIP3P Water O" set type @atom:64 charge 0.417 # "TIP3P Water H" set type @atom:65 charge 0.0 # "TIP4P Water O" set type @atom:66 charge 0.52 # "TIP4P Water H" set type @atom:67 charge -1.04 # "TIP4P Water M" set type @atom:68 charge -0.822 # "TIP3F Water O" set type @atom:69 charge 0.411 # "TIP3F Water H" set type @atom:70 charge 0.0 # "TIP4F Water O" set type @atom:71 charge 0.511 # "TIP4F Water H" set type @atom:72 charge -1.022 # "TIP4F Water M" set type @atom:73 charge 0.0 # "TIP5P Water O" set type @atom:74 charge 0.241 # "TIP5P Water H" set type @atom:75 charge -0.241 # "TIP5P Water LP" set type @atom:76 charge -0.82 # "SPC Water O" set type @atom:77 charge 0.41 # "SPC Water H" set type @atom:78 charge -1.02 # "Ammonia NH3" set type @atom:79 charge 0.34 # "Ammonia NH3" set type @atom:80 charge -0.18 # "Alkane CH3-" set type @atom:81 charge -0.12 # "Alkane -CH2-" set type @atom:82 charge -0.06 # "Alkane >CH-" set type @atom:83 charge -0.24 # "Methane CH4" set type @atom:84 charge 0.0 # "Alkane >C<" set type @atom:85 charge 0.06 # "Alkane H-C" set type @atom:86 charge 0.0 # "Alkene R2-C=" set type @atom:87 charge -0.115 # "Alkene RH-C=" set type @atom:88 charge -0.23 # "Alkene H2-C=" set type @atom:89 charge 0.115 # "Alkene H-C=" set type @atom:90 charge -0.115 # "Aromatic C" set type @atom:91 charge 0.115 # "Aromatic H-C" set type @atom:92 charge 0.0 # "Naphthalene Fusion C" set type @atom:93 charge -0.065 # "Methyl Benzene CH3-" set type @atom:94 charge -0.005 # "Ethyl Benzene -CH2-" set type @atom:95 charge -0.115 # "Diene =CH-CH=" set type @atom:96 charge -0.683 # "Alcohol -OH" set type @atom:97 charge 0.418 # "Alcohol -OH" set type @atom:98 charge 0.04 # "Methanol CH3-" set type @atom:99 charge 0.145 # "Alcohol CH3OH & RCH2OH" set type @atom:100 charge 0.205 # "Alcohol R2CHOH" set type @atom:101 charge 0.265 # "Alcohol R3COH" set type @atom:102 charge 0.1263 # "Trifluoroethanol -CH2-" set type @atom:103 charge 0.5323 # "Trifluoroethanol CF3-" set type @atom:104 charge -0.6351 # "Trifluoroethanol -OH" set type @atom:105 charge 0.4286 # "Trifluoroethanol -OH" set type @atom:106 charge -0.2057 # "Trifluoroethanol F" set type @atom:107 charge 0.0825 # "Trifluoroethanol -CH2-" set type @atom:108 charge 0.15 # "Phenol C-OH" set type @atom:109 charge -0.585 # "Phenol -OH" set type @atom:110 charge 0.435 # "Phenol -OH" set type @atom:111 charge -0.7 # "Diol -OH" set type @atom:112 charge 0.435 # "Diol -OH" set type @atom:113 charge -0.73 # "Triol -OH" set type @atom:114 charge 0.465 # "Triol -OH" set type @atom:115 charge 0.145 # "Diol & Triol -CH2OH" set type @atom:116 charge 0.205 # "Diol & Triol -CHROH" set type @atom:117 charge 0.265 # "Diol & Triol -CR2OH" set type @atom:118 charge 0.06 # "Diol & Triol H-COH" set type @atom:119 charge -0.17 # "Diphenyl Ether" set type @atom:120 charge 0.0 # "Diene =CR-CR=" set type @atom:121 charge -0.285 # "Anisole -OCH3" set type @atom:122 charge -0.4 # "Dialkyl Ether -O-" set type @atom:123 charge 0.11 # "Methyl Ether CH3OR" set type @atom:124 charge 0.14 # "Ethyl Ether -CH2OR" set type @atom:125 charge 0.17 # "Isopropyl Ether >CHOR" set type @atom:126 charge 0.2 # "t-Butyl Ether COR" set type @atom:127 charge 0.03 # "Alkyl Ether H-COR" set type @atom:128 charge -0.4 # "Acetal RO-CR2OX" set type @atom:129 charge -0.7 # "Hemiacetal -OH" set type @atom:130 charge 0.435 # "Hemiacetal -OH" set type @atom:131 charge 0.2 # "Acetal RO-CH2-OR" set type @atom:132 charge 0.1 # "Acetal RO-CH2-OR" set type @atom:133 charge 0.265 # "Hemiacetal RO-CH2-OH" set type @atom:134 charge 0.1 # "Hemiacetal RO-CH2-OH" set type @atom:135 charge 0.3 # "Acetal RO-CHR-OR" set type @atom:136 charge 0.1 # "Acetal RO-CHR-OR" set type @atom:137 charge 0.365 # "Hemiacetal RO-CHR-OH" set type @atom:138 charge 0.1 # "Hemiacetal RO-CHR-OH" set type @atom:139 charge 0.4 # "Acetal RO-CR2-OR" set type @atom:140 charge 0.465 # "Hemiacetal RO-CR2-OH" set type @atom:141 charge 0.085 # "Anisole C-OCH3" set type @atom:142 charge -0.335 # "Thiol -SH" set type @atom:143 charge -0.47 # "Hydrogen Sulfide H2S" set type @atom:144 charge -0.435 # "Sulfide -S-" set type @atom:145 charge -0.2175 # "Disulfide -S-S-" set type @atom:146 charge 0.155 # "Thiol -SH" set type @atom:147 charge 0.235 # "Hydrogen Sulfide H2S" set type @atom:148 charge 0.06 # "Thiol -CH2-SH" set type @atom:149 charge 0.12 # "Thiol >CH-SH" set type @atom:150 charge 0.18 # "Thiol C-SH" set type @atom:151 charge 0.0375 # "Methyl Sulfide CH3-SR" set type @atom:152 charge 0.0975 # "Sulfide RCH2-SR" set type @atom:153 charge 0.1575 # "Sulfide R2CH-SR" set type @atom:154 charge 0.2175 # "Sulfide R3C-SR" set type @atom:155 charge 0.0375 # "Disulfide CH3-S-SR" set type @atom:156 charge 0.0975 # "Disulfide RCH2-S-SR" set type @atom:157 charge 0.1575 # "Disulfide R2CH-S-SR" set type @atom:158 charge 0.2175 # "Disulfide R3C-S-SR" set type @atom:159 charge 0.0 # "Methanethiol CH3-SH" set type @atom:160 charge 0.2 # "Benzyl Alcohol -CH2OH" set type @atom:161 charge 0.26 # "Benzyl Alcohol -CHROH" set type @atom:162 charge 0.32 # "Benzyl Alcohol -CR2OH" set type @atom:163 charge -0.055 # "Benzyl Alcohol/Nitrile" set type @atom:164 charge -0.32 # "Thioanisole -SCH3" set type @atom:165 charge 0.08 # "RCH2-NH2 & GLY CA" set type @atom:166 charge 0.14 # "RCHR-NH2 & ALA CA" set type @atom:167 charge 0.2 # "R3C-NH2 & AIB CA" set type @atom:168 charge -0.12 # "Chloroalkene Cl-CH=" set type @atom:169 charge 0.005 # "Chloroalkene Cl-CH=" set type @atom:170 charge 0.1025 # "Thioanisole C-SCH3" set type @atom:171 charge 0.14 # "Amide -NH-CHR2" set type @atom:172 charge 0.2 # "Amide -NH-CR3" set type @atom:173 charge 0.7 # "Benzophenone C=O" set type @atom:174 charge 0.565 # "Benzaldehyde C=O" set type @atom:175 charge 0.585 # "Acetophenone C=O" set type @atom:176 charge 0.615 # "Benzamide C=O" set type @atom:177 charge 0.5 # "Amide C=O" set type @atom:178 charge -0.5 # "Amide C=O" set type @atom:179 charge -0.76 # "Amide -CO-NH2" set type @atom:180 charge -0.5 # "Amide -CO-NHR" set type @atom:181 charge -0.14 # "Amide -CO-NR2" set type @atom:182 charge 0.38 # "Amide -CO-NH2" set type @atom:183 charge 0.3 # "Amide -CO-NHR" set type @atom:184 charge 0.02 # "Amide -NH-CH3" set type @atom:185 charge -0.11 # "Amide -NR-CH3" set type @atom:186 charge 0.08 # "Amide -NH-CH2R" set type @atom:187 charge -0.05 # "Amide -NR-CH2R & PRO CD" set type @atom:188 charge 0.01 # "Amide -NR-CHR2 & PRO CA" set type @atom:189 charge 0.142 # "Urea C=O" set type @atom:190 charge -0.39 # "Urea C=O" set type @atom:191 charge -0.542 # "Urea -NH2" set type @atom:192 charge 0.333 # "Urea -NH2" set type @atom:193 charge -0.49 # "Imide -NH-" set type @atom:194 charge 0.42 # "Imide C=O" set type @atom:195 charge -0.42 # "Imide C=O" set type @atom:196 charge 0.37 # "Imide -NH-" set type @atom:197 charge 0.06 # "Formimide H-C=O" set type @atom:198 charge -0.12 # "Imide CH3-CONHCO-" set type @atom:199 charge -0.06 # "Imide -CH2-CONHCO-" set type @atom:200 charge 0.0 # "Imide >CH-CONHCO-" set type @atom:201 charge 0.06 # "Imide C-CONHCO-" set type @atom:202 charge 0.035 # "Benzonitrile C-CN" set type @atom:203 charge 0.395 # "Benzonitrile -CN" set type @atom:204 charge -0.43 # "Benzonitrile -CN" set type @atom:205 charge 0.18 # "Chlorobenzene C-Cl" set type @atom:206 charge -0.18 # "Chlorobenzene C-Cl" set type @atom:207 charge -0.385 # "N-Phenylacetamide N" set type @atom:208 charge 0.085 # "N-Phenylacetamide N-CA" set type @atom:209 charge 0.52 # "Carboxylic Acid -COOH" set type @atom:210 charge -0.44 # "Carboxylic Acid C=O" set type @atom:211 charge -0.53 # "Carboxylic Acid -OH" set type @atom:212 charge 0.45 # "Carboxylic Acid -COOH" set type @atom:213 charge 0.7 # "Carboxylate COO-" set type @atom:214 charge -0.8 # "Carboxylate COO-" set type @atom:215 charge -0.28 # "Carboxylate CH3-COO-" set type @atom:216 charge -0.22 # "Carboxylate RCH2-COO-" set type @atom:217 charge -0.16 # "Carboxylate R2CH-COO-" set type @atom:218 charge -0.1 # "Carboxylate R3C-COO-" set type @atom:219 charge 0.45 # "Aldehyde/Acyl Halide C=O" set type @atom:220 charge -0.45 # "Aldehyde/Acyl Halide C=O" set type @atom:221 charge 0.0 # "Aldehyde/Formamide H-C=O" set type @atom:222 charge 0.47 # "Ketone C=O" set type @atom:223 charge -0.47 # "Ketone C=O" set type @atom:224 charge 0.06 # "Acyl H-C-COX" set type @atom:225 charge 0.04 # "C-Terminal ALA CA" set type @atom:226 charge -0.02 # "C-Terminal GLY CA" set type @atom:227 charge 0.1 # "C-Terminal AIB CA" set type @atom:228 charge -0.09 # "C-Terminal PRO CA" set type @atom:229 charge -0.4 # "Ammonium NH4+" set type @atom:230 charge -0.3 # "Ammonium RNH3+" set type @atom:231 charge 0.0 # "Ammonium R4N+" set type @atom:232 charge 0.35 # "Ammonium NH4+" set type @atom:233 charge 0.33 # "Ammonium RNH3+" set type @atom:234 charge 0.13 # "Ammonium CH3-NH3+" set type @atom:235 charge 0.19 # "CH3NH3+/N-Term GLY CA" set type @atom:236 charge 0.25 # "RCH2NH3+/N-Term ALA CA" set type @atom:237 charge 0.31 # "R3C-NH3+/N-Term AIB CA" set type @atom:238 charge 0.23 # "N-Terminal PRO CA" set type @atom:239 charge 0.17 # "N-Terminal PRO CD" set type @atom:240 charge 0.11 # "Ammonium CH3-NH2R+" set type @atom:241 charge 0.09 # "GLY Zwitterion CA" set type @atom:242 charge 0.15 # "ALA Zwitterion CA" set type @atom:243 charge -0.8 # "Guanidinium -NH2" set type @atom:244 charge 0.46 # "Guanidinium -NH2" set type @atom:245 charge 0.64 # "Guanidinium C+" set type @atom:246 charge -0.7 # "Guanidinium -NHR" set type @atom:247 charge 0.44 # "Guanidinium -NHR" set type @atom:248 charge 0.2 # "Me Guanidinium CH3-" set type @atom:249 charge -0.11 # "Et Guanidinium CH3-" set type @atom:250 charge 0.19 # "Et Guan -CH2- & ARG CD" set type @atom:251 charge -0.05 # "Pr Guan -CH2- & ARG CG" set type @atom:252 charge -0.2 # "Ammonium R2NH2+" set type @atom:253 charge 0.31 # "Ammonium R2NH2+" set type @atom:254 charge -0.46 # "Diaminopyridine N1" set type @atom:255 charge 0.36 # "Diaminopyridine C2" set type @atom:256 charge -0.85 # "Diaminopyridine -NH2" set type @atom:257 charge 0.37 # "Diaminopyridine -NH2" set type @atom:258 charge -0.15 # "Diaminopyridine C3" set type @atom:259 charge 0.1 # "Diaminopyridine H3" set type @atom:260 charge -0.04 # "Diaminopyridine C4" set type @atom:261 charge 0.1 # "Diaminopyridine H4" set type @atom:262 charge -0.6 # "Uracil & Thymine N1" set type @atom:263 charge 0.5 # "Uracil & Thymine C2" set type @atom:264 charge -0.51 # "Uracil & Thymine N3" set type @atom:265 charge 0.45 # "Uracil & Thymine C4" set type @atom:266 charge -0.07 # "Uracil & Thymine C5" set type @atom:267 charge 0.08 # "Uracil & Thymine C6" set type @atom:268 charge 0.41 # "Uracil & Thymine HN1" set type @atom:269 charge -0.4 # "Uracil & Thymine O2" set type @atom:270 charge 0.36 # "Uracil & Thymine HN3" set type @atom:271 charge -0.42 # "Uracil & Thymine O4" set type @atom:272 charge 0.1 # "Uracil & Thymine HC5" set type @atom:273 charge 0.1 # "Uracil & Thymine HC6" set type @atom:274 charge -0.14 # "Thymine CH3-" set type @atom:275 charge 0.08 # "Thymine CH3-" set type @atom:276 charge -0.56 # "Cytosine N1" set type @atom:277 charge 0.55 # "Cytosine C2" set type @atom:278 charge -0.54 # "Cytosine N3" set type @atom:279 charge 0.46 # "Cytosine C4" set type @atom:280 charge -0.06 # "Cytosine C5" set type @atom:281 charge 0.1 # "Cytosine C6" set type @atom:282 charge 0.38 # "Cytosine HN1" set type @atom:283 charge -0.48 # "Cytosine O2" set type @atom:284 charge -0.79 # "Cytosine NH2-" set type @atom:285 charge 0.385 # "Cytosine NH2- (N3)" set type @atom:286 charge 0.355 # "Cytosine NH2- (C5)" set type @atom:287 charge 0.1 # "Cytosine HC5" set type @atom:288 charge 0.1 # "Cytosine HC6" set type @atom:289 charge -0.53 # "Adenine N1" set type @atom:290 charge 0.22 # "Adenine C2" set type @atom:291 charge -0.55 # "Adenine N3" set type @atom:292 charge 0.38 # "Adenine C4" set type @atom:293 charge 0.15 # "Adenine C5" set type @atom:294 charge 0.44 # "Adenine C6" set type @atom:295 charge -0.49 # "Adenine & Guanine N7" set type @atom:296 charge 0.2 # "Adenine & Guanine C8" set type @atom:297 charge -0.5 # "Adenine & Guanine N9" set type @atom:298 charge 0.2 # "Adenine HC2" set type @atom:299 charge -0.81 # "Adenine NH2-" set type @atom:300 charge 0.385 # "Adenine NH2- (N1)" set type @atom:301 charge 0.355 # "Adenine NH2- (C5)" set type @atom:302 charge 0.2 # "Adenine & Guanine HC8" set type @atom:303 charge 0.35 # "Adenine & Guanine HN9" set type @atom:304 charge -0.56 # "Guanine N1" set type @atom:305 charge 0.46 # "Guanine C2" set type @atom:306 charge -0.51 # "Guanine N3" set type @atom:307 charge 0.34 # "Guanine C4" set type @atom:308 charge 0.12 # "Guanine C5" set type @atom:309 charge 0.52 # "Guanine C6" set type @atom:310 charge 0.38 # "Guanine HN1" set type @atom:311 charge -0.8 # "Guanine NH2-" set type @atom:312 charge 0.4 # "Guanine NH2-" set type @atom:313 charge -0.51 # "Guanine O6" set type @atom:314 charge -0.01 # "9-Me A & 9-Me-G CH3-" set type @atom:315 charge 0.12 # "9-Me-A & 9-Me-G CH3-" set type @atom:316 charge -0.01 # "1-Me-U & 1-Me-T CH3-" set type @atom:317 charge 0.14 # "1-Me-U & 1-Me-T CH3-" set type @atom:318 charge -0.01 # "1-Me-Cytosine CH3-" set type @atom:319 charge 0.13 # "1-Me-Cytosine CH3-" set type @atom:320 charge -0.64 # "CytosineH+ N1" set type @atom:321 charge 0.65 # "CytosineH+ C2" set type @atom:322 charge -0.74 # "CytosineH+ N3" set type @atom:323 charge 0.66 # "CytosineH+ C4" set type @atom:324 charge -0.06 # "CytosineH+ C5" set type @atom:325 charge 0.1 # "CytosineH+ C6" set type @atom:326 charge 0.49 # "CytosineH+ HN1" set type @atom:327 charge -0.3 # "CytosineH+ O2" set type @atom:328 charge 0.48 # "CytosineH+ HN3" set type @atom:329 charge -0.81 # "CytosineH+ NH2-" set type @atom:330 charge 0.46 # "CytosineH+ NH2- (N3)" set type @atom:331 charge 0.43 # "CytosineH+ NH2- (C5)" set type @atom:332 charge 0.14 # "CytosineH+ HC5" set type @atom:333 charge 0.14 # "CytosineH+ HC6" set type @atom:334 charge 0.01 # "1-Me-CytosineH+ CH3-" set type @atom:335 charge 0.16 # "1-Me-CytosineH+ CH3-" set type @atom:336 charge 0.78 # "DiMePhosphate P (UA)" set type @atom:337 charge -0.66 # "DiMePhosphate O=P-O (UA)" set type @atom:338 charge -0.43 # "DiMePhosphate CH3-O (UA)" set type @atom:339 charge 0.2 # "DiMePhosphate CH3-O (UA)" set type @atom:340 charge 0.18 # "Trifluorothymine CF3-" set type @atom:341 charge -0.06 # "Chloroalkene Cl2-C=" set type @atom:342 charge 0.12 # "Chloroalkene Cl2-C=" set type @atom:343 charge -1.0 # "Fluoride Ion F-" set type @atom:344 charge -1.0 # "Chloride Ion Cl-" set type @atom:345 charge -1.0 # "Bromide Ion Br-" set type @atom:346 charge -1.0 # "Iodide Ion I-" set type @atom:347 charge 1.0 # "Ammonium Ion NH4+ (UA)" set type @atom:348 charge 1.0 # "Lithium Ion Li+" set type @atom:349 charge 1.0 # "Sodium Ion Na+" set type @atom:350 charge 1.0 # "Potassium Ion K+" set type @atom:351 charge 1.0 # "Rubidium Ion Rb+" set type @atom:352 charge 1.0 # "Cesium Ion Cs+" set type @atom:353 charge 2.0 # "Magnesium Ion Mg+2" set type @atom:354 charge 2.0 # "Calcium Ion Ca+2" set type @atom:355 charge 2.0 # "Strontium Ion Sr+2" set type @atom:356 charge 2.0 # "Barium Ion Ba+2" set type @atom:357 charge -0.4 # "Methyl Thiolate CH3S-" set type @atom:358 charge 0.1 # "Methyl Thiolate CH3S-" set type @atom:359 charge -0.9 # "Methyl Thiolate CH3S-" set type @atom:360 charge -0.2 # "Methoxide CH3O-" set type @atom:361 charge 0.06 # "Methoxide CH3O-" set type @atom:362 charge -0.98 # "Methoxide CH3O-" set type @atom:363 charge -1.07 # "Nitrile Anion CNCH2-" set type @atom:364 charge 0.19 # "Nitrile Anion CNCH2-" set type @atom:365 charge 0.51 # "Nitrile Anion CNCH2-" set type @atom:366 charge -0.82 # "Nitrile Anion CNCH2-" set type @atom:367 charge -0.3 # "Me Amine Anion CH3NH-" set type @atom:368 charge 0.07 # "Me Amine Anion CH3NH-" set type @atom:369 charge -1.31 # "Me Amine Anion CH3NH-" set type @atom:370 charge 0.4 # "Methyl Amine Anion" set type @atom:371 charge -0.4 # "Ethyl Anion CH3-CH2-" set type @atom:372 charge 0.08 # "Ethyl Anion CH3-CH2-" set type @atom:373 charge 0.0 # "Ethyl Anion CH3-CH2-" set type @atom:374 charge 0.07 # "Ethyl Anion CH3-CH2-" set type @atom:375 charge -0.98 # "Ethyl Anion CH3-CH2-" set type @atom:376 charge -1.3 # "Hydroxide Ion OH-" set type @atom:377 charge 0.3 # "Hydroxide Ion OH-" set type @atom:378 charge 2.5 # "Uranyl Ion UO2+" set type @atom:379 charge -0.25 # "Uranyl Ion UO2+" set type @atom:380 charge -0.865 # "GTP O-(POn)2" set type @atom:381 charge 1.62 # "DiMe Phosphate P" set type @atom:382 charge -0.92 # "DiMe Phosphate O=P-O" set type @atom:383 charge -0.6 # "DiMe Phosphate CH3-O" set type @atom:384 charge 0.3 # "DiMe Phosphate CH3-O" set type @atom:385 charge -0.03 # "DiMe Phosphate CH3-O" set type @atom:386 charge 1.92 # "Me Phosphate P" set type @atom:387 charge -1.12 # "Me Phosphate O=PO2" set type @atom:388 charge -0.7 # "Me Phosphate CH3-O" set type @atom:389 charge 0.44 # "Me Phosphate CH3-O" set type @atom:390 charge -0.1 # "Me Phosphate CH3-O" set type @atom:391 charge 1.62 # "Me MePhosphonate P" set type @atom:392 charge -0.97 # "Me MePhosphonate O=P-O" set type @atom:393 charge -0.63 # "Me MePhosphonate CH3-O" set type @atom:394 charge 0.28 # "Me MePhosphonate CH3-O" set type @atom:395 charge -0.02 # "Me MePhosphonate CH3-O" set type @atom:396 charge -0.51 # "Me MePhosphonate CH3-P" set type @atom:397 charge 0.08 # "Me MePhosphonate CH3-P" set type @atom:398 charge -0.14 # "Bz MePhosphonate Cipso" set type @atom:399 charge 0.32 # "Bz MePhosphonate CH3-O" set type @atom:400 charge 0.02 # "Bz MePhosphonate CH3-O" set type @atom:401 charge -0.04 # "Me BzPhosphonate Cipso" set type @atom:402 charge -0.47 # "Me BzPhosphonate CH3-P" set type @atom:403 charge 0.12 # "Me BzPhosphonate CH3-P" set type @atom:404 charge 0.14 # "Ph Phosphate Cipso" set type @atom:405 charge 0.24 # "Barbiturate C6(R2)" set type @atom:406 charge 0.51 # "Ester -COOR" set type @atom:407 charge -0.43 # "Ester C=O" set type @atom:408 charge -0.33 # "Ester CO-O-R" set type @atom:409 charge 0.16 # "Methyl Ester -OCH3" set type @atom:410 charge 0.03 # "Ester -OCH<" set type @atom:411 charge 0.635 # "Benzoic Acid -COOH" set type @atom:412 charge 0.625 # "Aryl Ester -COOR" set type @atom:413 charge 0.135 # "Phenyl Ester Cipso" set type @atom:414 charge -0.215 # "Phenyl Ester -OPh" set type @atom:415 charge 1.48 # "Sulfonamide -SO2N<" set type @atom:416 charge -0.68 # "Sulfonamide -SO2N<" set type @atom:417 charge -0.54 # "Sulfonamide CH3-S" set type @atom:418 charge 0.18 # "Sulfonamide CH3-S" set type @atom:419 charge -1.0 # "Sulfonamide -SO2NH2" set type @atom:420 charge 0.44 # "Sulfonamide -SO2NH2" set type @atom:421 charge -0.8 # "Sulfonamide -SO2NHR" set type @atom:422 charge 0.41 # "Sulfonamide -SO2NHR" set type @atom:423 charge 0.18 # "N-Me Sulfonamide CH3-" set type @atom:424 charge 0.03 # "N-Me Sulfonamide CH3-" set type @atom:425 charge 0.39 # "Sulfonamide N-CH2-R" set type @atom:426 charge -0.06 # "Sulfonamide N-CH2-R" set type @atom:427 charge -0.18 # "N-Et Sulfonamide CH3-" set type @atom:428 charge 0.06 # "N-Et Sulfonamide CH3-" set type @atom:429 charge 0.0 # "Aryl Sulfonamide C-SO2N" set type @atom:430 charge 0.03 # "Aryl Sulfoxide C-S=O" set type @atom:431 charge 0.19 # "alkoxy carbon, Et Ester -OCH2R" (Price++Jorgensen,2001) set type @atom:432 charge 0.22 # "i-Pr Ester -OCHR2" set type @atom:433 charge 0.25 # "t-Bu Ester -OCR3" set type @atom:434 charge 1.374 # "Sulfone R-SO2-R" set type @atom:435 charge -0.687 # "Sulfone R-SO2-R" set type @atom:436 charge 0.245 # "Alkyl Aryl Sulfoxide" set type @atom:437 charge 0.13 # "Dialkyl Sulfoxide" set type @atom:438 charge -0.42 # "Sulfoxide R-SO-R" set type @atom:439 charge -0.035 # "Sulfoxide CH3-SO-R" set type @atom:440 charge 0.025 # "Sulfoxide -CH2-SO-R" set type @atom:441 charge 0.075 # "TRP CG" set type @atom:442 charge -0.055 # "TRP CD" set type @atom:443 charge 0.13 # "TRP CE" set type @atom:444 charge -0.57 # "TRP NE, HID ND & HIE NE" set type @atom:445 charge 0.42 # "TRP HNE & HID/HIE HN" set type @atom:446 charge -0.005 # "HIS CB" set type @atom:447 charge 0.295 # "HID & HIE CE1" set type @atom:448 charge -0.015 # "HID CD2 & HIE CG" set type @atom:449 charge 0.015 # "HID CG & HIE CD2" set type @atom:450 charge 0.385 # "HIP CE1" set type @atom:451 charge 0.215 # "HIP CG & CD2" set type @atom:452 charge -0.49 # "HID NE & HIE ND" set type @atom:453 charge -0.54 # "HIP ND & NE" set type @atom:454 charge 0.46 # "HIP HND & HNE" set type @atom:455 charge -0.115 # "TRP CD1" set type @atom:456 charge 0.055 # "i-Pr Benzene -CHMe2" set type @atom:457 charge 0.115 # "t-Bu Benzene -CMe3" set type @atom:458 charge -0.03 # "Vinyl Ether =CH-OR" set type @atom:459 charge 0.085 # "Vinyl Ether =CR-OR" set type @atom:460 charge 0.0 # "Biphenyl C1" set type @atom:461 charge -0.678 # "Pyridine N" set type @atom:462 charge 0.473 # "Pyridine C1" set type @atom:463 charge -0.447 # "Pyridine C2" set type @atom:464 charge 0.227 # "Pyridine C3" set type @atom:465 charge 0.012 # "Pyridine H1" set type @atom:466 charge 0.155 # "Pyridine H2" set type @atom:467 charge 0.065 # "Pyridine H3" set type @atom:468 charge -0.468 # "Pyrazine N" set type @atom:469 charge 0.192 # "Pyrazine CH" set type @atom:470 charge 0.042 # "Pyrazine CH" set type @atom:471 charge -0.839 # "Pyrimidine N" set type @atom:472 charge 0.874 # "Pyrimidine C2" set type @atom:473 charge 0.653 # "Pyrimidine C4" set type @atom:474 charge -0.689 # "Pyrimidine C5" set type @atom:475 charge -0.032 # "Pyrimidine HC2" set type @atom:476 charge 0.011 # "Pyrimidine HC4" set type @atom:477 charge 0.197 # "Pyrimidine HC5" set type @atom:478 charge -0.331 # "Pyridazine N" set type @atom:479 charge 0.378 # "Pyridazine C3" set type @atom:480 charge -0.16 # "Pyridazine C4" set type @atom:481 charge -0.009 # "Pyridazine HC3" set type @atom:482 charge 0.122 # "Pyridazine HC4" set type @atom:483 charge -0.239 # "Pyrrole N" set type @atom:484 charge -0.163 # "Pyrrole C2" set type @atom:485 charge -0.149 # "Pyrrole C3" set type @atom:486 charge 0.317 # "Pyrrole HN" set type @atom:487 charge 0.155 # "Pyrrole HC2" set type @atom:488 charge 0.118 # "Pyrrole HC3" set type @atom:489 charge -0.059 # "Pyrazole N1" set type @atom:490 charge -0.491 # "Pyrazole N2" set type @atom:491 charge 0.246 # "Pyrazole C3" set type @atom:492 charge -0.32 # "Pyrazole C4" set type @atom:493 charge -0.034 # "Pyrazole C5" set type @atom:494 charge 0.301 # "Pyrazole HN1" set type @atom:495 charge 0.072 # "Pyrazole HC3" set type @atom:496 charge 0.15 # "Pyrazole HC4" set type @atom:497 charge 0.135 # "Pyrazole HC5" set type @atom:498 charge -0.257 # "Imidazole N1" set type @atom:499 charge 0.275 # "Imidazole C2" set type @atom:500 charge -0.563 # "Imidazole N3" set type @atom:501 charge 0.185 # "Imidazole C4" set type @atom:502 charge -0.286 # "Imidazole C5" set type @atom:503 charge 0.306 # "Imidazole HN1" set type @atom:504 charge 0.078 # "Imidazole HC2" set type @atom:505 charge 0.075 # "Imidazole HC4" set type @atom:506 charge 0.187 # "Imidazole HC5" set type @atom:507 charge -0.19 # "Furan O" set type @atom:508 charge -0.019 # "Furan C2" set type @atom:509 charge -0.154 # "Furan C3" set type @atom:510 charge 0.142 # "Furan HC2" set type @atom:511 charge 0.126 # "Furan HC3" set type @atom:512 charge -0.257 # "Oxazole O" set type @atom:513 charge 0.511 # "Oxazole C2" set type @atom:514 charge -0.59 # "Oxazole N" set type @atom:515 charge 0.169 # "Oxazole C4" set type @atom:516 charge -0.148 # "Oxazole C5" set type @atom:517 charge 0.043 # "Oxazole HC2" set type @atom:518 charge 0.091 # "Oxazole HC4" set type @atom:519 charge 0.181 # "Oxazole HC5" set type @atom:520 charge -0.122 # "Isoxazole O" set type @atom:521 charge -0.413 # "Isoxazole N" set type @atom:522 charge 0.405 # "Isoxazole C3" set type @atom:523 charge -0.455 # "Isoxazole C4" set type @atom:524 charge 0.25 # "Isoxazole C5" set type @atom:525 charge 0.053 # "Isoxazole HC3" set type @atom:526 charge 0.184 # "Isoxazole HC4" set type @atom:527 charge 0.098 # "Isoxazole HC5" set type @atom:528 charge -0.5 # "Indole N1" set type @atom:529 charge 0.001 # "Indole C2" set type @atom:530 charge -0.39 # "Indole C3" set type @atom:531 charge -0.27 # "Indole C4" set type @atom:532 charge -0.127 # "Indole C5" set type @atom:533 charge -0.108 # "Indole C6" set type @atom:534 charge -0.258 # "Indole C7" set type @atom:535 charge 0.22 # "Indole C8" set type @atom:536 charge 0.225 # "Indole C9" set type @atom:537 charge 0.376 # "Indole HN1" set type @atom:538 charge 0.147 # "Indole HC2" set type @atom:539 charge 0.172 # "Indole HC3" set type @atom:540 charge 0.155 # "Indole HC4" set type @atom:541 charge 0.107 # "Indole HC5" set type @atom:542 charge 0.11 # "Indole HC6" set type @atom:543 charge 0.14 # "Indole HC7" set type @atom:544 charge -0.694 # "Quinoline N1" set type @atom:545 charge 0.425 # "Quinoline C2" set type @atom:546 charge -0.359 # "Quinoline C3" set type @atom:547 charge -0.008 # "Quinoline C4" set type @atom:548 charge -0.197 # "Quinoline C5" set type @atom:549 charge -0.112 # "Quinoline C6" set type @atom:550 charge -0.07 # "Quinoline C7" set type @atom:551 charge -0.307 # "Quinoline C8" set type @atom:552 charge 0.563 # "Quinoline C9" set type @atom:553 charge -0.051 # "Quinoline C10" set type @atom:554 charge 0.028 # "Quinoline HC2" set type @atom:555 charge 0.146 # "Quinoline HC3" set type @atom:556 charge 0.119 # "Quinoline HC4" set type @atom:557 charge 0.133 # "Quinoline HC5" set type @atom:558 charge 0.113 # "Quinoline HC6" set type @atom:559 charge 0.114 # "Quinoline HC7" set type @atom:560 charge 0.157 # "Quinoline HC8" set type @atom:561 charge -0.76 # "Purine N1" set type @atom:562 charge 0.679 # "Purine C2" set type @atom:563 charge -0.788 # "Purine N3" set type @atom:564 charge 0.736 # "Purine C4" set type @atom:565 charge 0.038 # "Purine C5" set type @atom:566 charge 0.343 # "Purine C6" set type @atom:567 charge -0.642 # "Purine N7" set type @atom:568 charge 0.452 # "Purine C8" set type @atom:569 charge -0.682 # "Purine N9" set type @atom:570 charge 0.024 # "Purine HC2" set type @atom:571 charge 0.101 # "Purine HC6" set type @atom:572 charge 0.086 # "Purine HC8" set type @atom:573 charge 0.413 # "Purine HN9" set type @atom:574 charge -0.03 # "Thiazole S" set type @atom:575 charge 0.242 # "Thiazole C2" set type @atom:576 charge -0.515 # "Thiazole N" set type @atom:577 charge 0.228 # "Thiazole C4" set type @atom:578 charge -0.299 # "Thiazole C5" set type @atom:579 charge 0.101 # "Thiazole HC2" set type @atom:580 charge 0.068 # "Thiazole HC4" set type @atom:581 charge 0.205 # "Thiazole HC5" set type @atom:582 charge -0.951 # "1,3,5-Triazine N" set type @atom:583 charge 0.965 # "1,3,5-Triazine CH" set type @atom:584 charge -0.014 # "1,3,5-Triazine CH" set type @atom:585 charge 0.13 # "Serotonin C5-OH" set type @atom:586 charge 0.052 # "Serotonin CH2 on C3" set type @atom:587 charge -0.599 # "1,10-Phenanthroline N" set type @atom:588 charge 0.392 # "1,10-Phenanthroline C2" set type @atom:589 charge -0.348 # "1,10-Phenanthroline C3" set type @atom:590 charge 0.02 # "1,10-Phenanthroline C4" set type @atom:591 charge -0.042 # "1,10-Phenanthroline C12" set type @atom:592 charge 0.347 # "1,10-Phenanthroline C11" set type @atom:593 charge -0.196 # "1,10-Phenanthroline C5" set type @atom:594 charge 0.032 # "1,10-Phenanthroline HC2" set type @atom:595 charge 0.146 # "1,10-Phenanthroline HC3" set type @atom:596 charge 0.108 # "1,10-Phenanthroline HC4" set type @atom:597 charge 0.14 # "1,10-Phenanthroline HC5" set type @atom:598 charge 0.122 # "1-Methylimidazole N1" set type @atom:599 charge 0.166 # "1-Methylimidazole C2" set type @atom:600 charge -0.58 # "1-Methylimidazole N3" set type @atom:601 charge 0.173 # "1-Methylimidazole C4" set type @atom:602 charge -0.395 # "1-Methylimidazole C5" set type @atom:603 charge -0.199 # "1-Methylimidazole CH3-" set type @atom:604 charge 0.118 # "1-Methylimidazole HC2" set type @atom:605 charge 0.093 # "1-Methylimidazole HC4" set type @atom:606 charge 0.208 # "1-Methylimidazole HC5" set type @atom:607 charge 0.098 # "1-Methylimidazole CH3-" set type @atom:608 charge -0.139 # "1-Et Imidazole RCH2-" set type @atom:609 charge -0.079 # "1-iPr Imidazole R2CH-" set type @atom:610 charge 0.099 # "1-MeO-Me-Imidazole CH2" set type @atom:611 charge -0.168 # "2-Me Pyridine CH3" set type @atom:612 charge -0.108 # "2-Et Pyridine CH2" set type @atom:613 charge -0.189 # "3-Me Pyridazine CH3" set type @atom:614 charge -0.129 # "3-Et Pyridazine CH2" set type @atom:615 charge -0.169 # "4-Me Pyrimidine CH3" set type @atom:616 charge -0.109 # "4-Et Pyrimidine CH2" set type @atom:617 charge -0.138 # "2-Me Pyrazine CH3" set type @atom:618 charge -0.078 # "2-Et Pyrazine CH2" set type @atom:619 charge -0.025 # "2-Me Pyrrole CH3" set type @atom:620 charge 0.035 # "2-Et Pyrrole CH2" set type @atom:621 charge -0.038 # "2-Me Furan CH3" set type @atom:622 charge 0.022 # "2-Et Furan CH2" set type @atom:623 charge -0.334 # "6-Mercaptopurine SH" set type @atom:624 charge 0.255 # "6-Mercaptopurine SH" set type @atom:625 charge 0.523 # "6-Mercaptopurine C6" set type @atom:626 charge 0.5 # "Beta-Lactam N-C=O" set type @atom:627 charge -0.14 # "Beta-Lactam N-C=O" set type @atom:628 charge 0.2275 # "Penicillin CH-N" set type @atom:629 charge 0.14 # "Penicillin CH-CO" set type @atom:630 charge -0.008 # "3-Me Indole CH3" set type @atom:631 charge 0.588 # "2-Phenyl Pyridine C2" set type @atom:632 charge -0.103 # "2-Phenyl Pyridine C2'" set type @atom:633 charge -0.332 # "2-Phenyl Pyridine C3" set type @atom:634 charge 0.04 # "2-Phenyl Pyridine C3'" set type @atom:635 charge 0.342 # "2-Phenyl Pyridine C4" set type @atom:636 charge -0.05 # "2-Phenyl Pyridine C4'" set type @atom:637 charge -0.205 # "Diphenyl Thioether S" set type @atom:638 charge 3.0 # "Actinium Ion Ac+3" set type @atom:639 charge 4.0 # "Thorium Ion Th+4" set type @atom:640 charge 3.0 # "Americium Ion Am+3" set type @atom:641 charge 0.619 # "t-Butyl Cation C+" set type @atom:642 charge -0.395 # "t-Butyl Cation CH3-" set type @atom:643 charge 0.174 # "t-Butyl Cation CH3-" set type @atom:644 charge 3.0 # "Lanthanum Ion La+3" set type @atom:645 charge 3.0 # "Neodymium Ion Nd+3" set type @atom:646 charge 3.0 # "Europium Ion Eu+3" set type @atom:647 charge 3.0 # "Gadolinium Ion Gd+3" set type @atom:648 charge 3.0 # "Ytterbium Ion Yb+3" set type @atom:649 charge -0.344 # "Cl..CH3..Cl- Sn2 TS" set type @atom:650 charge -0.628 # "Cl..CH3..Cl- Sn2 TS" set type @atom:651 charge 0.2 # "Cl..CH3..Cl- Sn2 TS" set type @atom:652 charge -0.12 # "Cyclopropane -CH2-" set type @atom:653 charge -0.06 # "Cyclopropane -CHR-" set type @atom:654 charge 0.0 # "Cyclopropane -CR2-" set type @atom:655 charge -0.23 # "Cyclopentadienyl Anion" set type @atom:656 charge 0.03 # "Cyclopentadienyl Anion" set type @atom:657 charge -0.099 # "Cyclopentadienyl Radical" set type @atom:658 charge 0.099 # "Cyclopentadienyl Radical" set type @atom:659 charge 0.22 # "Fluorobenzene CF" set type @atom:660 charge -0.22 # "Fluorobenzene CF" set type @atom:661 charge 0.13 # "Hexafluorobenzene CF" set type @atom:662 charge -0.13 # "Hexafluorobenzene CF" set type @atom:663 charge -0.22 # "Bromide -CH2-Br (UA)" set type @atom:664 charge 0.22 # "Bromide -CH2-Br (UA)" set type @atom:665 charge 0.15 # "TrifluoroMeBenzene C-CF3" set type @atom:666 charge 0.45 # "TrifluoroMeBenzene CF3-" set type @atom:667 charge -0.2 # "TrifluoroMeBenzene CF3-" set type @atom:668 charge 0.2 # "Difluorobenzene CF" set type @atom:669 charge -0.2 # "Difluorobenzene CF" set type @atom:670 charge 0.2 # "Bromobenzene CBr" set type @atom:671 charge -0.2 # "Bromobenzene CBr" set type @atom:672 charge 0.1 # "Iodobenzene CI" set type @atom:673 charge -0.1 # "Iodobenzene CI" set type @atom:674 charge 0.055 # "cProp/cBut Benzene C-Ar" set type @atom:675 charge -0.22 # "Thiophenol SH" set type @atom:676 charge 0.065 # "Thiophenol C-SH" set type @atom:677 charge 0.013 # "Benzamidine CG" set type @atom:678 charge -0.106 # "Benzamidine CD" set type @atom:679 charge -0.09 # "Benzamidine CE" set type @atom:680 charge -0.119 # "Benzamidine CZ" set type @atom:681 charge 0.141 # "Benzamidine HCD" set type @atom:682 charge 0.129 # "Benzamidine HCE" set type @atom:683 charge 0.827 # "Benzamidine C+" set type @atom:684 charge -0.885 # "Benzamidine -NH2" set type @atom:685 charge 0.426 # "Benzamidine H1-N" set type @atom:686 charge 0.465 # "Benzamidine H2-N" set type @atom:687 charge 0.119 # "Benzamidine HCG" set type @atom:688 charge -0.02 # "Neutral MeGdn CH3-" set type @atom:689 charge 0.04 # "Neutral ARG CD" set type @atom:690 charge -0.62 # "Neutral ARG NE" set type @atom:691 charge -0.785 # "Neutral ARG N1 (HN=C)" set type @atom:692 charge -0.785 # "Neutral ARG N2 (H2N-C)" set type @atom:693 charge 0.55 # "Neutral ARG CZ (>C=)" set type @atom:694 charge -0.56 # "Alkyl Nitrile -CN" set type @atom:695 charge 0.46 # "Alkyl Nitrile -CN" set type @atom:696 charge -0.08 # "Acetonitrile CH3-CN" set type @atom:697 charge -0.02 # "Alkyl Nitrile RCH2-CN" set type @atom:698 charge 0.04 # "Alkyl Nitrile R2CH-CN" set type @atom:699 charge 0.1 # "Alkyl Nitrile R3C-CN" set type @atom:700 charge 0.06 # "Alkyl Nitrile H-C-CN" set type @atom:701 charge 0.54 # "Nitroalkane -NO2" set type @atom:702 charge -0.37 # "Nitroalkane -NO2" set type @atom:703 charge 0.02 # "Nitromethane CH3-NO2" set type @atom:704 charge 0.06 # "Nitroalkane H-C-NO2" set type @atom:705 charge 0.08 # "Nitroalkane RCH2-NO2" set type @atom:706 charge 0.14 # "Nitroalkane R2CH-NO2" set type @atom:707 charge 0.2 # "Nitroalkane R3C-NO2" set type @atom:708 charge 0.65 # "Nitrobenzene -NO2" set type @atom:709 charge 0.09 # "Nitrobenzene C-NO2" set type @atom:710 charge 0.035 # "Benzonitrile -CH2-" set type @atom:711 charge -0.9 # "Neutral Benzamidine N" set type @atom:712 charge -0.5 # "Propylene Carbonate C=O" set type @atom:713 charge 0.86 # "Propylene Carbonate C=O" set type @atom:714 charge -0.45 # "Propylene Carbonate C-O" set type @atom:715 charge 0.21 # "Propylene Carbonate CH2" set type @atom:716 charge 0.16 # "Propylene Carbonate CH" set type @atom:717 charge -0.1 # "Propylene Carbonate CH3" set type @atom:718 charge 0.03 # "Propylene Carbonate CH2" set type @atom:719 charge 0.03 # "Propylene Carbonate CH" set type @atom:720 charge 0.06 # "Propylene Carbonate CH3" set type @atom:721 charge -0.78 # "GTP O-(POn)2" set type @atom:722 charge 0.9684 # "Phosphonium R4P+" set type @atom:723 charge -0.5081 # "Phosphonium CH3-PR3+" set type @atom:724 charge -0.008 # "Phosphonium RCH2-PR3+" set type @atom:725 charge 0.172 # "Phosphonium CH3-PR3+" set type @atom:726 charge 1.34 # "Hexafluorophosphate Ion" set type @atom:727 charge -0.39 # "Hexafluorophosphate Ion" set type @atom:728 charge 0.794 # "Nitrate Ion NO3-" set type @atom:729 charge -0.598 # "Nitrate Ion NO3-" set type @atom:730 charge -0.9 # "Amine RNH2" set type @atom:731 charge -0.78 # "Amine R2NH" set type @atom:732 charge -0.63 # "Amine R3N" set type @atom:733 charge 0.0 # "Amine CH3-NH2" set type @atom:734 charge 0.02 # "Amine CH3-NHR" set type @atom:735 charge 0.03 # "Amine CH3-NR2" set type @atom:736 charge 0.06 # "Amine RCH2-NH2" set type @atom:737 charge 0.08 # "Amine RCH2-NHR" set type @atom:738 charge 0.09 # "Amine RCH2-NR2" set type @atom:739 charge 0.36 # "Amine RNH2" set type @atom:740 charge 0.38 # "Amine R2NH" set type @atom:741 charge 0.06 # "Amine H-C-N" set type @atom:742 charge 0.12 # "Amine R2CH-NH2" set type @atom:743 charge 0.18 # "Amine R3C-NH2" set type @atom:744 charge 0.14 # "Amine R2CH-NHR" set type @atom:745 charge 0.15 # "Amine R2CH-NR2" set type @atom:746 charge 0.18 # "Aniline C-NH2" set type @atom:747 charge 0.2 # "N-Me Aniline C-NHR" set type @atom:748 charge 0.21 # "N-DiMe Aniline C-NR2" set type @atom:749 charge 0.115 # "Benzyl Amine -CH2NH2" set type @atom:750 charge 0.175 # "Benzyl Amine -CHRNH2" set type @atom:751 charge 0.235 # "Benzyl Amine -CR2NH2" set type @atom:752 charge 0.195 # "Benzyl Ether -CH2OR" set type @atom:753 charge 0.1525 # "Benzyl Sulfide -CH2SH" set type @atom:754 charge 0.135 # "Benzyl Amine -CH2NHR" set type @atom:755 charge -0.21 # "Alkyne HCC-" set type @atom:756 charge 0.2 # "Alkyne HCC-" set type @atom:757 charge 0.01 # "Alkyne RCCH R w/ 2/3 H" set type @atom:758 charge 0.01 # "Alkyne RCCH R w/ 1 H" set type @atom:759 charge 0.01 # "Alkyne RCCH R w/ O H/Ph" set type @atom:760 charge 0.06 # "Alkyne H-C-CC-" set type @atom:761 charge 0.45 # "A & G Sugar C1'" set type @atom:762 charge 0.48 # "C Sugar C1'" set type @atom:763 charge 0.51 # "U & T Sugar C1'" set type @atom:764 charge -0.655 # "Sugar O5'" set type @atom:765 charge 0.39 # "Sugar H3' (-OH)" set type @atom:766 charge -0.5 # "A & G Nucleoside N9" set type @atom:767 charge -0.56 # "C Nucleoside N1" set type @atom:768 charge -0.6 # "U & T Nucleoside N1" set type @atom:769 charge 0.0 # "Alkyne RCCR" set type @atom:770 charge -0.1 # "Ammonium R3NH+" set type @atom:771 charge 0.29 # "Ammonium R3NH+" set type @atom:772 charge 0.09 # "Ammonium CH3-NHR2+" set type @atom:773 charge 0.15 # "Ammonium RCH2-NHR2+" set type @atom:774 charge 0.21 # "Ammonium R2CH-NHR2+" set type @atom:775 charge 0.27 # "Ammonium R3C-NHR2+" set type @atom:776 charge 0.096 # "2-Phenyl Furan C2" set type @atom:777 charge -0.039 # "2-Phenyl Furan C3" set type @atom:778 charge 0.027 # "2-Phenyl Furan C2'" set type @atom:779 charge 0.011 # "2-Phenyl Furan C3'" set type @atom:780 charge 0.074 # "GLY Zwitterion HA" set type @atom:781 charge -0.029 # "GLY Zwitterion CA" set type @atom:782 charge 0.7 # "GLY Zwitterion C" set type @atom:783 charge -0.352 # "GLY Zwitterion N" set type @atom:784 charge -0.709 # "GLY Zwitterion O" set type @atom:785 charge 0.317 # "GLY Zwitterion HN" set type @atom:786 charge -0.22 # "Alkyl Fluoride C-F" set type @atom:787 charge 0.02 # "Alkyl Fluoride RCH2-F" set type @atom:788 charge 0.1 # "Alkyl Fluoride H-C-F" set type @atom:789 charge 0.12 # "Alkyl Fluoride R2CH-F" set type @atom:790 charge 0.22 # "Alkyl Fluoride R3C-F" set type @atom:791 charge 0.36 # "Perfluoroalkane CF3-" set type @atom:792 charge 0.24 # "Perfluoroalkane -CF2-" set type @atom:793 charge 0.12 # "Perfluoroalkane >CF-" set type @atom:794 charge 0.48 # "Tetrafluoromethane CF4" set type @atom:795 charge -0.12 # "Perfluoroalkane C-F" set type @atom:796 charge 0.25 # "DifluoroMeBenzene -CHF2" set type @atom:797 charge 0.15 # "DifluoroMeBenzene -CHF2" set type @atom:798 charge -0.08 # "Fluoroacetate FCH2-COO-" set type @atom:799 charge -0.106 # "Chloroacetate ClCH2-COO-" set type @atom:800 charge -0.2 # "Alkyl Chloride C-Cl" set type @atom:801 charge -0.006 # "Alkyl Chloride RCH2-Cl" set type @atom:802 charge 0.103 # "Alkyl Chloride H-C-Cl" set type @atom:803 charge 0.097 # "Alkyl Chloride R2CH-Cl" set type @atom:804 charge 0.2 # "Alkyl Chloride R3C-Cl" set type @atom:805 charge -0.2 # "Alkyl Bromide C-Br" set type @atom:806 charge -0.006 # "Alkyl Bromide RCH2-Br" set type @atom:807 charge 0.103 # "Alkyl Bromide H-C-Br" set type @atom:808 charge 0.097 # "Alkyl Bromide R2CH-Br" set type @atom:809 charge 0.2 # "Alkyl Bromide R3C-Br" set type @atom:810 charge -0.08 # "Acyl Fluoride F-C=O" set type @atom:811 charge -0.08 # "Acyl Chloride Cl-C=O" set type @atom:812 charge -0.08 # "Acyl Bromide Br-C=O" set type @atom:813 charge 0.1 # "Trifluoroanisole C-OCF3" set type @atom:814 charge -0.25 # "Trifluoroanisole -OCF3" set type @atom:815 charge 0.6 # "Trifluoroanisole -OCF3" set type @atom:816 charge -0.15 # "Trifluoroanisole -OCF3" set type @atom:817 charge -0.025 # "N-Me,N-PhAcetamide N" set type @atom:818 charge -0.045 # "N-Me,N-PhAcetamide Cipso" set type @atom:819 charge 0.145 # "Benzyl Amine -CH2NR2" set type @atom:820 charge 0.888 # "Alkyl Hydroxamic Acid C" set type @atom:821 charge 1.003 # "Aryl Hydroxamic Acid C" set type @atom:822 charge -0.658 # "Hydroxamic Acid C=O" set type @atom:823 charge -0.634 # "Hydroxamic Acid N" set type @atom:824 charge 0.411 # "Hydroxamic Acid HN" set type @atom:825 charge -0.442 # "Hydroxamic Acid OH" set type @atom:826 charge 0.435 # "Hydroxamic Acid OH" set type @atom:827 charge 0.225 # "Benzyl Ether -CHROR" set type @atom:828 charge 0.255 # "Benzyl Ether -CR2OR" set type @atom:829 charge -0.034 # "3-Phenyl Pyrrole C3" set type @atom:830 charge 0.003 # "3-Phenyl Pyrrole C3'" set type @atom:831 charge 0.3 # "4-Phenyl Imidazole C4" set type @atom:832 charge -0.04 # "4-Phenyl Imidazole C4'" set type @atom:833 charge -0.0575 # "Diphenylmethane Cipso" set type @atom:834 charge 2.0 # "Zinc Ion Zn+2" set type @atom:835 charge -0.07 # "Alkyl Iodide RCH2-I" set type @atom:836 charge 0.03 # "Alkyl Iodide R2CH-I" set type @atom:837 charge 0.13 # "Alkyl Iodide R3C-I" set type @atom:838 charge -0.13 # "Alkyl Iodide C-I" set type @atom:839 charge 0.1 # "Alkyl Iodide H-C-I" set type @atom:840 charge -0.685 # "N-Ph Sulfonamide -NHPh" set type @atom:841 charge 0.155 # "N-Ph Sulfonamide Cipso" set type @atom:842 charge -0.1 # "Benzoate C-COO-" set type @atom:843 charge -0.427 # "N-Phenyl Urea N" set type @atom:844 charge 0.218 # "N-Phenyl Urea Cipso" set type @atom:845 charge 0.6 # "Tertiary Amide -CO-NR2" set type @atom:846 charge -0.6 # "Tertiary Amide -CO-NR2" set type @atom:847 charge -0.36 # "Tertiary Amide -CO-NR2" set type @atom:848 charge 0.0 # "Tertiary Amide -NRCH3" set type @atom:849 charge 0.06 # "Tertiary Amide -NRCH2R" set type @atom:850 charge 0.12 # "Tertiary Amide -NRCHR2" set type @atom:851 charge 0.18 # "Tertiary Amide -NRCR3" set type @atom:852 charge 0.06 # "Tertiary Amide H-C-N" set type @atom:853 charge 0.57 # "Tertiary Formamide C=O" set type @atom:854 charge -0.57 # "Tertiary Formamide C=O" set type @atom:855 charge 0.0 # "Tertiary Formamide H-C=O" set type @atom:856 charge 0.02 # "B2-Peptide CA" set type @atom:857 charge -0.04 # "B3-Peptide CA Main/N-Ter" set type @atom:858 charge 0.0 # "B3-Pep CB GLY Main/C-Ter" set type @atom:859 charge 0.06 # "B3-Pep CB ALA Main/C-Ter" set type @atom:860 charge -0.07 # "B3-Pep CB PRO Main/C-Ter" set type @atom:861 charge -0.14 # "B3-Peptide CA C-Ter" set type @atom:862 charge 0.17 # "B3-Peptide CB ALA N-Ter" set type @atom:863 charge 0.11 # "B3-Peptide CB GLY N-Ter" set type @atom:864 charge 0.15 # "B3-Peptide CB PRO N-Ter" set type @atom:865 charge 0.17 # "B3-Peptide CE PRO N-Ter" set type @atom:866 charge 1.0 # "Alkyl Silane R4Si" set type @atom:867 charge 0.85 # "Alkyl Silane R3SiH" set type @atom:868 charge 0.7 # "Alkyl Silane R2SiH2" set type @atom:869 charge 0.55 # "Alkyl Silane RSiH3" set type @atom:870 charge -0.1 # "Alkyl Silane H-C-Si" set type @atom:871 charge -0.43 # "Methyl Silane CH3-Si" set type @atom:872 charge -0.37 # "Alkyl Silane RCH2-Si" set type @atom:873 charge -0.31 # "Alkyl Silane R2CH-Si" set type @atom:874 charge -0.25 # "Alkyl Silane R3C-Si" set type @atom:875 charge -1.0 # "Fluoride Ion (GBSA)" set type @atom:876 charge -1.0 # "Chloride Ion (GBSA)" set type @atom:877 charge -1.0 # "Bromide Ion (GBSA)" set type @atom:878 charge -1.0 # "Iodide Ion (GBSA)" set type @atom:879 charge 1.0 # "Lithium Ion (GBSA)" set type @atom:880 charge 1.0 # "Sodium Ion (GBSA)" set type @atom:881 charge 1.0 # "Potassium Ion (GBSA)" set type @atom:882 charge 1.0 # "Rubidium Ion (GBSA)" set type @atom:883 charge 1.0 # "Cesium Ion (GBSA)" set type @atom:884 charge 2.0 # "Magnesium Ion (GBSA)" set type @atom:885 charge 2.0 # "Calcium Ion (GBSA)" set type @atom:886 charge 2.0 # "Strontium Ion (GBSA)" set type @atom:887 charge 2.0 # "Barium Ion (GBSA)" set type @atom:888 charge -0.05 # "Ammonium CH3-NR3+" set type @atom:889 charge 0.05 # "Ammonium RCH2-NR3+" set type @atom:890 charge 0.15 # "Ammonium R2CH-NR3+" set type @atom:891 charge 0.25 # "Ammonium R3C-NR3+" set type @atom:892 charge 0.1 # "Ammonium CH3-NR3+" set type @atom:893 charge 0.115 # "Anilinium Ar-NR3+" set type @atom:894 charge 0.135 # "Anilinium C-NR3+" set type @atom:895 charge 0.015 # "Anilinium Ar-NHR2+" set type @atom:896 charge 0.155 # "Anilinium C-NHR2+" set type @atom:897 charge 0.0 # "Triene R2-C= (mid C=C)" set type @atom:898 charge -0.115 # "Triene RH-C= (mid C=C)" set type @atom:899 charge 0.15 # "Allene/Ketene H-C=C=X" set type @atom:900 charge -0.25 # "Allene/Ketene H2C=C=X" set type @atom:901 charge -0.1 # "Allene/Ketene HRC=C=X" set type @atom:902 charge 0.05 # "Allene/Ketene R2C=C=X" set type @atom:903 charge -0.1 # "Allene =C=" set type @atom:904 charge 0.2 # "Ketene =C=" set type @atom:905 charge -0.25 # "Ketene C=O" set type @atom:906 charge 0.088 # "N-Me-HIS CB" } #(end of atom partial charges) write_once("Data Masses") { @atom:1 18.998 # 1 @atom:2 14.027 # 2 @atom:3 12.011 # 3 @atom:4 15.999 # 4 @atom:5 15.999 # 5 @atom:6 15.035 # 6 @atom:7 1.008 # 7 @atom:8 16.043 # 8 @atom:9 15.035 # 9 @atom:10 15.035 # 10 @atom:11 15.035 # 11 @atom:12 15.035 # 12 @atom:13 14.027 # 13 @atom:14 14.027 # 14 @atom:15 13.019 # 15 @atom:16 13.019 # 16 @atom:17 13.019 # 17 @atom:18 12.011 # 18 @atom:19 12.011 # 19 @atom:20 15.999 # 20 @atom:21 1.008 # 21 @atom:22 15.035 # 22 @atom:23 14.027 # 23 @atom:24 32.06 # 24 @atom:25 32.06 # 25 @atom:26 32.06 # 26 @atom:27 32.06 # 27 @atom:28 1.008 # 28 @atom:29 1.008 # 29 @atom:30 15.035 # 30 @atom:31 14.027 # 31 @atom:32 15.035 # 32 @atom:33 14.027 # 33 @atom:34 15.035 # 34 @atom:35 14.027 # 35 @atom:36 14.007 # 36 @atom:37 12.011 # 37 @atom:38 15.035 # 38 @atom:39 13.019 # 39 @atom:40 12.011 # 40 @atom:41 15.999 # 41 @atom:42 15.035 # 42 @atom:43 14.027 # 43 @atom:44 14.027 # 44 @atom:45 35.453 # 45 @atom:46 12.011 # 46 @atom:47 35.453 # 47 @atom:48 12.011 # 48 @atom:49 35.453 # 49 @atom:50 32.06 # 50 @atom:51 15.999 # 51 @atom:52 15.035 # 52 @atom:53 15.999 # 53 @atom:54 14.007 # 54 @atom:55 12.011 # 55 @atom:56 15.035 # 56 @atom:57 1.0 # 57 @atom:58 4.003 # 58 @atom:59 20.179 # 59 @atom:60 39.948 # 60 @atom:61 83.8 # 61 @atom:62 131.3 # 62 @atom:63 15.999 # 63 @atom:64 1.008 # 64 @atom:65 15.999 # 65 @atom:66 1.008 # 66 @atom:67 1e-30 # 67 @atom:68 15.999 # 68 @atom:69 1.008 # 69 @atom:70 15.999 # 70 @atom:71 1.008 # 71 @atom:72 1e-30 # 72 @atom:73 15.999 # 73 @atom:74 1.008 # 74 @atom:75 1e-30 # 75 @atom:76 15.999 # 76 @atom:77 1.008 # 77 @atom:78 14.007 # 78 @atom:79 1.008 # 79 @atom:80 12.011 # 80 @atom:81 12.011 # 81 @atom:82 12.011 # 82 @atom:83 12.011 # 83 @atom:84 12.011 # 84 @atom:85 1.008 # 85 @atom:86 12.011 # 86 @atom:87 12.011 # 87 @atom:88 12.011 # 88 @atom:89 1.008 # 89 @atom:90 12.011 # 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135 @atom:136 1.008 # 136 @atom:137 12.011 # 137 @atom:138 1.008 # 138 @atom:139 12.011 # 139 @atom:140 12.011 # 140 @atom:141 12.011 # 141 @atom:142 32.06 # 142 @atom:143 32.06 # 143 @atom:144 32.06 # 144 @atom:145 32.06 # 145 @atom:146 1.008 # 146 @atom:147 1.008 # 147 @atom:148 12.011 # 148 @atom:149 12.011 # 149 @atom:150 12.011 # 150 @atom:151 12.011 # 151 @atom:152 12.011 # 152 @atom:153 12.011 # 153 @atom:154 12.011 # 154 @atom:155 12.011 # 155 @atom:156 12.011 # 156 @atom:157 12.011 # 157 @atom:158 12.011 # 158 @atom:159 12.011 # 159 @atom:160 12.011 # 160 @atom:161 12.011 # 161 @atom:162 12.011 # 162 @atom:163 12.011 # 163 @atom:164 32.06 # 164 @atom:165 12.011 # 165 @atom:166 12.011 # 166 @atom:167 12.011 # 167 @atom:168 35.453 # 168 @atom:169 12.011 # 169 @atom:170 12.011 # 170 @atom:171 12.011 # 171 @atom:172 12.011 # 172 @atom:173 12.011 # 173 @atom:174 12.011 # 174 @atom:175 12.011 # 175 @atom:176 12.011 # 176 @atom:177 12.011 # 177 @atom:178 15.999 # 178 @atom:179 14.007 # 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312 @atom:313 15.999 # 313 @atom:314 12.011 # 314 @atom:315 1.008 # 315 @atom:316 12.011 # 316 @atom:317 1.008 # 317 @atom:318 12.011 # 318 @atom:319 1.008 # 319 @atom:320 14.007 # 320 @atom:321 12.011 # 321 @atom:322 14.007 # 322 @atom:323 12.011 # 323 @atom:324 12.011 # 324 @atom:325 12.011 # 325 @atom:326 1.008 # 326 @atom:327 15.999 # 327 @atom:328 1.008 # 328 @atom:329 14.007 # 329 @atom:330 1.008 # 330 @atom:331 1.008 # 331 @atom:332 1.008 # 332 @atom:333 1.008 # 333 @atom:334 12.011 # 334 @atom:335 1.008 # 335 @atom:336 30.974 # 336 @atom:337 15.999 # 337 @atom:338 15.999 # 338 @atom:339 15.035 # 339 @atom:340 12.011 # 340 @atom:341 35.453 # 341 @atom:342 12.011 # 342 @atom:343 18.998 # 343 @atom:344 35.453 # 344 @atom:345 79.904 # 345 @atom:346 126.905 # 346 @atom:347 18.039 # 347 @atom:348 6.941 # 348 @atom:349 22.99 # 349 @atom:350 39.098 # 350 @atom:351 85.468 # 351 @atom:352 132.905 # 352 @atom:353 24.305 # 353 @atom:354 40.08 # 354 @atom:355 87.62 # 355 @atom:356 137.33 # 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757 @atom:758 12.011 # 758 @atom:759 12.011 # 759 @atom:760 1.008 # 760 @atom:761 12.011 # 761 @atom:762 12.011 # 762 @atom:763 12.011 # 763 @atom:764 15.999 # 764 @atom:765 1.008 # 765 @atom:766 14.007 # 766 @atom:767 14.007 # 767 @atom:768 14.007 # 768 @atom:769 12.011 # 769 @atom:770 14.007 # 770 @atom:771 1.008 # 771 @atom:772 12.011 # 772 @atom:773 12.011 # 773 @atom:774 12.011 # 774 @atom:775 12.011 # 775 @atom:776 12.011 # 776 @atom:777 12.011 # 777 @atom:778 12.011 # 778 @atom:779 12.011 # 779 @atom:780 1.008 # 780 @atom:781 12.011 # 781 @atom:782 12.011 # 782 @atom:783 14.007 # 783 @atom:784 15.999 # 784 @atom:785 1.008 # 785 @atom:786 18.998 # 786 @atom:787 12.011 # 787 @atom:788 1.008 # 788 @atom:789 12.011 # 789 @atom:790 12.011 # 790 @atom:791 12.011 # 791 @atom:792 12.011 # 792 @atom:793 12.011 # 793 @atom:794 12.011 # 794 @atom:795 18.998 # 795 @atom:796 12.011 # 796 @atom:797 1.008 # 797 @atom:798 12.011 # 798 @atom:799 12.011 # 799 @atom:800 35.453 # 800 @atom:801 12.011 # 801 @atom:802 1.008 # 802 @atom:803 12.011 # 803 @atom:804 12.011 # 804 @atom:805 79.904 # 805 @atom:806 12.011 # 806 @atom:807 1.008 # 807 @atom:808 12.011 # 808 @atom:809 12.011 # 809 @atom:810 18.998 # 810 @atom:811 35.453 # 811 @atom:812 79.904 # 812 @atom:813 12.011 # 813 @atom:814 15.999 # 814 @atom:815 12.011 # 815 @atom:816 18.998 # 816 @atom:817 14.007 # 817 @atom:818 12.011 # 818 @atom:819 12.011 # 819 @atom:820 12.011 # 820 @atom:821 12.011 # 821 @atom:822 15.999 # 822 @atom:823 14.007 # 823 @atom:824 1.008 # 824 @atom:825 15.999 # 825 @atom:826 1.008 # 826 @atom:827 12.011 # 827 @atom:828 12.011 # 828 @atom:829 12.011 # 829 @atom:830 12.011 # 830 @atom:831 12.011 # 831 @atom:832 12.011 # 832 @atom:833 12.011 # 833 @atom:834 1e-30 # 834 @atom:835 12.011 # 835 @atom:836 12.011 # 836 @atom:837 12.011 # 837 @atom:838 126.905 # 838 @atom:839 1.008 # 839 @atom:840 14.007 # 840 @atom:841 12.011 # 841 @atom:842 12.011 # 842 @atom:843 14.007 # 843 @atom:844 12.011 # 844 @atom:845 12.011 # 845 @atom:846 15.999 # 846 @atom:847 14.007 # 847 @atom:848 12.011 # 848 @atom:849 12.011 # 849 @atom:850 12.011 # 850 @atom:851 12.011 # 851 @atom:852 1.008 # 852 @atom:853 12.011 # 853 @atom:854 15.999 # 854 @atom:855 1.008 # 855 @atom:856 12.011 # 856 @atom:857 12.011 # 857 @atom:858 12.011 # 858 @atom:859 12.011 # 859 @atom:860 12.011 # 860 @atom:861 12.011 # 861 @atom:862 12.011 # 862 @atom:863 12.011 # 863 @atom:864 12.011 # 864 @atom:865 12.011 # 865 @atom:866 28.086 # 866 @atom:867 28.086 # 867 @atom:868 28.086 # 868 @atom:869 28.086 # 869 @atom:870 1.008 # 870 @atom:871 12.011 # 871 @atom:872 12.011 # 872 @atom:873 12.011 # 873 @atom:874 12.011 # 874 @atom:875 18.998 # 875 @atom:876 35.453 # 876 @atom:877 79.904 # 877 @atom:878 126.905 # 878 @atom:879 6.941 # 879 @atom:880 22.99 # 880 @atom:881 39.098 # 881 @atom:882 85.468 # 882 @atom:883 132.905 # 883 @atom:884 24.305 # 884 @atom:885 40.08 # 885 @atom:886 87.62 # 886 @atom:887 137.33 # 887 @atom:888 12.011 # 888 @atom:889 12.011 # 889 @atom:890 12.011 # 890 @atom:891 12.011 # 891 @atom:892 1.008 # 892 @atom:893 14.007 # 893 @atom:894 12.011 # 894 @atom:895 14.007 # 895 @atom:896 12.011 # 896 @atom:897 12.011 # 897 @atom:898 12.011 # 898 @atom:899 1.008 # 899 @atom:900 12.011 # 900 @atom:901 12.011 # 901 @atom:902 12.011 # 902 @atom:903 12.011 # 903 @atom:904 12.011 # 904 @atom:905 15.999 # 905 @atom:906 12.011 # 906 } #(end of atom masses) # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- # Each type of atom has a separate ID used for looking up bond parameters # and a separate ID for looking up 3-body angle interaction parameters # and a separate ID for looking up 4-body dihedral interaction parameters # and a separate ID for looking up 4-body improper interaction parameters # The complete @atom type name includes ALL of these ID numbers. There's # no need to force the end-user to type the complete name of each atom. # The "replace" command used below informs moltemplate that the short # @atom names we have been using above are equivalent to the complete # @atom names used below: replace{ @atom:1 @atom:1_b001_a001_d001_i001 } replace{ @atom:2 @atom:2_b002_a002_d002_i002 } replace{ @atom:3 @atom:3_b003_a003_d003_i003 } replace{ @atom:4 @atom:4_b004_a004_d004_i004 } replace{ @atom:5 @atom:5_b005_a005_d005_i005 } replace{ @atom:6 @atom:6_b006_a006_d006_i006 } replace{ @atom:7 @atom:7_b007_a007_d007_i007 } replace{ @atom:8 @atom:8_b008_a008_d008_i008 } replace{ @atom:9 @atom:9_b006_a006_d006_i006 } replace{ @atom:10 @atom:10_b006_a006_d006_i006 } replace{ @atom:11 @atom:11_b006_a006_d006_i006 } replace{ @atom:12 @atom:12_b006_a006_d006_i006 } replace{ @atom:13 @atom:13_b002_a002_d002_i002 } replace{ @atom:14 @atom:14_b009_a009_d009_i009 } replace{ @atom:15 @atom:15_b010_a010_d010_i010 } replace{ @atom:16 @atom:16_b011_a011_d011_i011 } replace{ @atom:17 @atom:17_b012_a012_d012_i012 } replace{ @atom:18 @atom:18_b013_a013_d013_i013 } replace{ @atom:19 @atom:19_b014_a014_d014_i014 } replace{ @atom:20 @atom:20_b005_a005_d005_i005 } replace{ @atom:21 @atom:21_b007_a007_d007_i007 } replace{ @atom:22 @atom:22_b006_a006_d006_i006 } replace{ @atom:23 @atom:23_b002_a002_d002_i002 } replace{ @atom:24 @atom:24_b015_a015_d015_i015 } replace{ @atom:25 @atom:25_b015_a015_d015_i015 } replace{ @atom:26 @atom:26_b016_a016_d016_i016 } replace{ @atom:27 @atom:27_b016_a016_d016_i016 } replace{ @atom:28 @atom:28_b017_a017_d017_i017 } replace{ @atom:29 @atom:29_b017_a017_d017_i017 } replace{ @atom:30 @atom:30_b006_a006_d006_i006 } replace{ @atom:31 @atom:31_b002_a002_d002_i002 } replace{ @atom:32 @atom:32_b006_a006_d006_i006 } replace{ @atom:33 @atom:33_b002_a002_d002_i002 } replace{ @atom:34 @atom:34_b006_a006_d006_i006 } replace{ @atom:35 @atom:35_b002_a002_d002_i002 } replace{ @atom:36 @atom:36_b018_a018_d018_i018 } replace{ @atom:37 @atom:37_b019_a019_d019_i019 } replace{ @atom:38 @atom:38_b006_a006_d006_i006 } replace{ @atom:39 @atom:39_b010_a010_d010_i010 } replace{ @atom:40 @atom:40_b013_a013_d013_i013 } replace{ @atom:41 @atom:41_b020_a020_d020_i020 } replace{ @atom:42 @atom:42_b006_a006_d006_i006 } replace{ @atom:43 @atom:43_b002_a002_d002_i002 } replace{ @atom:44 @atom:44_b002_a002_d002_i002 } replace{ @atom:45 @atom:45_b021_a021_d021_i021 } replace{ @atom:46 @atom:46_b010_a010_d010_i010 } replace{ @atom:47 @atom:47_b021_a021_d021_i021 } replace{ @atom:48 @atom:48_b013_a013_d013_i013 } replace{ @atom:49 @atom:49_b021_a021_d021_i021 } replace{ @atom:50 @atom:50_b022_a022_d022_i022 } replace{ @atom:51 @atom:51_b023_a023_d023_i023 } replace{ @atom:52 @atom:52_b006_a006_d006_i006 } replace{ @atom:53 @atom:53_b004_a004_d004_i004 } replace{ @atom:54 @atom:54_b024_a024_d024_i024 } replace{ @atom:55 @atom:55_b003_a003_d003_i003 } replace{ @atom:56 @atom:56_b006_a006_d006_i006 } replace{ @atom:57 @atom:57_b025_a025_d025_i025 } replace{ @atom:58 @atom:58_b026_a026_d026_i026 } replace{ @atom:59 @atom:59_b027_a027_d027_i027 } replace{ @atom:60 @atom:60_b028_a028_d028_i028 } replace{ @atom:61 @atom:61_b029_a029_d029_i029 } replace{ @atom:62 @atom:62_b030_a030_d030_i030 } replace{ @atom:63 @atom:63_b031_a031_d031_i031 } replace{ @atom:64 @atom:64_b032_a032_d032_i032 } replace{ @atom:65 @atom:65_b031_a031_d031_i031 } replace{ @atom:66 @atom:66_b032_a032_d032_i032 } replace{ @atom:67 @atom:67_b033_a033_d033_i033 } replace{ @atom:68 @atom:68_b034_a034_d034_i034 } replace{ @atom:69 @atom:69_b035_a035_d035_i035 } replace{ @atom:70 @atom:70_b036_a036_d036_i036 } replace{ @atom:71 @atom:71_b037_a037_d037_i037 } replace{ @atom:72 @atom:72_b038_a038_d038_i038 } replace{ @atom:73 @atom:73_b039_a039_d039_i039 } replace{ @atom:74 @atom:74_b040_a040_d040_i040 } replace{ @atom:75 @atom:75_b041_a041_d041_i041 } replace{ @atom:76 @atom:76_b042_a042_d042_i042 } replace{ @atom:77 @atom:77_b043_a043_d043_i043 } replace{ @atom:78 @atom:78_b044_a044_d044_i044 } replace{ @atom:79 @atom:79_b045_a045_d045_i045 } replace{ @atom:80 @atom:80_b013_a013_d013_i013 } replace{ @atom:81 @atom:81_b013_a013_d013_i013 } replace{ @atom:82 @atom:82_b013_a013_d013_i013 } replace{ @atom:83 @atom:83_b013_a013_d013_i013 } replace{ @atom:84 @atom:84_b013_a013_d013_i013 } replace{ @atom:85 @atom:85_b046_a046_d046_i046 } replace{ @atom:86 @atom:86_b047_a047_d047_i047 } replace{ @atom:87 @atom:87_b047_a047_d047_i047 } replace{ @atom:88 @atom:88_b047_a047_d047_i047 } replace{ @atom:89 @atom:89_b046_a046_d046_i046 } replace{ @atom:90 @atom:90_b048_a048_d048_i048 } replace{ @atom:91 @atom:91_b049_a049_d049_i049 } replace{ @atom:92 @atom:92_b048_a048_d048_i048 } replace{ @atom:93 @atom:93_b013_a013_d013_i013 } replace{ @atom:94 @atom:94_b013_a013_d013_i013 } replace{ @atom:95 @atom:95_b050_a050_d050_i050 } replace{ @atom:96 @atom:96_b005_a005_d005_i005 } replace{ @atom:97 @atom:97_b007_a007_d007_i007 } replace{ @atom:98 @atom:98_b046_a046_d046_i046 } replace{ @atom:99 @atom:99_b013_a013_d013_i013 } replace{ @atom:100 @atom:100_b013_a013_d013_i013 } replace{ @atom:101 @atom:101_b013_a013_d013_i013 } replace{ @atom:102 @atom:102_b013_a013_d013_i013 } replace{ @atom:103 @atom:103_b013_a013_d013_i013 } replace{ @atom:104 @atom:104_b005_a005_d005_i005 } replace{ @atom:105 @atom:105_b007_a007_d007_i007 } replace{ @atom:106 @atom:106_b001_a001_d001_i001 } replace{ @atom:107 @atom:107_b046_a046_d046_i046 } replace{ @atom:108 @atom:108_b048_a048_d048_i048 } replace{ @atom:109 @atom:109_b005_a005_d005_i005 } replace{ @atom:110 @atom:110_b007_a007_d007_i007 } replace{ @atom:111 @atom:111_b005_a005_d005_i005 } replace{ @atom:112 @atom:112_b007_a007_d007_i007 } replace{ @atom:113 @atom:113_b005_a005_d005_i005 } replace{ @atom:114 @atom:114_b007_a007_d007_i007 } replace{ @atom:115 @atom:115_b013_a013_d013_i013 } replace{ @atom:116 @atom:116_b013_a013_d013_i013 } replace{ @atom:117 @atom:117_b013_a013_d013_i013 } replace{ @atom:118 @atom:118_b046_a046_d046_i046 } replace{ @atom:119 @atom:119_b020_a020_d020_i020 } replace{ @atom:120 @atom:120_b050_a050_d050_i050 } replace{ @atom:121 @atom:121_b020_a020_d020_i020 } replace{ @atom:122 @atom:122_b020_a020_d020_i020 } replace{ @atom:123 @atom:123_b013_a013_d013_i013 } replace{ @atom:124 @atom:124_b013_a013_d013_i013 } replace{ @atom:125 @atom:125_b013_a013_d013_i013 } replace{ @atom:126 @atom:126_b013_a013_d013_i013 } replace{ @atom:127 @atom:127_b046_a046_d046_i046 } replace{ @atom:128 @atom:128_b020_a020_d020_i020 } replace{ @atom:129 @atom:129_b005_a005_d005_i005 } replace{ @atom:130 @atom:130_b007_a007_d007_i007 } replace{ @atom:131 @atom:131_b051_a051_d051_i051 } replace{ @atom:132 @atom:132_b046_a046_d046_i046 } replace{ @atom:133 @atom:133_b051_a051_d051_i051 } replace{ @atom:134 @atom:134_b046_a046_d046_i046 } replace{ @atom:135 @atom:135_b051_a051_d051_i051 } replace{ @atom:136 @atom:136_b046_a046_d046_i046 } replace{ @atom:137 @atom:137_b051_a051_d051_i051 } replace{ @atom:138 @atom:138_b046_a046_d046_i046 } replace{ @atom:139 @atom:139_b051_a051_d051_i051 } replace{ @atom:140 @atom:140_b051_a051_d051_i051 } replace{ @atom:141 @atom:141_b048_a048_d048_i048 } replace{ @atom:142 @atom:142_b015_a015_d015_i015 } replace{ @atom:143 @atom:143_b015_a015_d015_i015 } replace{ @atom:144 @atom:144_b016_a016_d016_i016 } replace{ @atom:145 @atom:145_b016_a016_d016_i016 } replace{ @atom:146 @atom:146_b017_a017_d017_i017 } replace{ @atom:147 @atom:147_b017_a017_d017_i017 } replace{ @atom:148 @atom:148_b013_a013_d013_i013 } replace{ @atom:149 @atom:149_b013_a013_d013_i013 } replace{ @atom:150 @atom:150_b013_a013_d013_i013 } replace{ @atom:151 @atom:151_b013_a013_d013_i013 } replace{ @atom:152 @atom:152_b013_a013_d013_i013 } replace{ @atom:153 @atom:153_b013_a013_d013_i013 } replace{ @atom:154 @atom:154_b013_a013_d013_i013 } replace{ @atom:155 @atom:155_b013_a013_d013_i013 } replace{ @atom:156 @atom:156_b013_a013_d013_i013 } replace{ @atom:157 @atom:157_b013_a013_d013_i013 } replace{ @atom:158 @atom:158_b013_a013_d013_i013 } replace{ @atom:159 @atom:159_b013_a013_d013_i013 } replace{ @atom:160 @atom:160_b013_a013_d013_i013 } replace{ @atom:161 @atom:161_b013_a013_d013_i013 } replace{ @atom:162 @atom:162_b013_a013_d013_i013 } replace{ @atom:163 @atom:163_b048_a048_d048_i048 } replace{ @atom:164 @atom:164_b016_a016_d016_i016 } replace{ @atom:165 @atom:165_b013_a013_d013_i013 } replace{ @atom:166 @atom:166_b013_a013_d013_i013 } replace{ @atom:167 @atom:167_b013_a013_d013_i013 } replace{ @atom:168 @atom:168_b021_a021_d021_i021 } replace{ @atom:169 @atom:169_b047_a047_d047_i047 } replace{ @atom:170 @atom:170_b048_a048_d048_i048 } replace{ @atom:171 @atom:171_b013_a013_d013_i013 } replace{ @atom:172 @atom:172_b013_a013_d013_i013 } replace{ @atom:173 @atom:173_b003_a003_d003_i003 } replace{ @atom:174 @atom:174_b003_a003_d003_i003 } replace{ @atom:175 @atom:175_b003_a003_d003_i003 } replace{ @atom:176 @atom:176_b003_a003_d003_i003 } replace{ @atom:177 @atom:177_b003_a003_d003_i003 } replace{ @atom:178 @atom:178_b004_a004_d004_i004 } replace{ @atom:179 @atom:179_b024_a024_d024_i024 } replace{ @atom:180 @atom:180_b024_a024_d024_i024 } replace{ @atom:181 @atom:181_b024_a024_d024_i024 } replace{ @atom:182 @atom:182_b045_a045_d045_i045 } replace{ @atom:183 @atom:183_b045_a045_d045_i045 } replace{ @atom:184 @atom:184_b013_a013_d013_i013 } replace{ @atom:185 @atom:185_b013_a013_d013_i013 } replace{ @atom:186 @atom:186_b013_a013_d013_i013 } replace{ @atom:187 @atom:187_b013_a013_d013_i013 } replace{ @atom:188 @atom:188_b013_a013_d013_i013 } replace{ @atom:189 @atom:189_b003_a003_d003_i003 } replace{ @atom:190 @atom:190_b004_a004_d004_i004 } replace{ @atom:191 @atom:191_b024_a024_d024_i024 } replace{ @atom:192 @atom:192_b045_a045_d045_i045 } replace{ @atom:193 @atom:193_b024_a024_d024_i024 } replace{ @atom:194 @atom:194_b003_a003_d003_i003 } replace{ @atom:195 @atom:195_b004_a004_d004_i004 } replace{ @atom:196 @atom:196_b045_a045_d045_i045 } replace{ @atom:197 @atom:197_b046_a046_d046_i046 } replace{ @atom:198 @atom:198_b013_a013_d013_i013 } replace{ @atom:199 @atom:199_b013_a013_d013_i013 } replace{ @atom:200 @atom:200_b013_a013_d013_i013 } replace{ @atom:201 @atom:201_b013_a013_d013_i013 } replace{ @atom:202 @atom:202_b048_a048_d048_i048 } replace{ @atom:203 @atom:203_b019_a019_d019_i019 } replace{ @atom:204 @atom:204_b018_a018_d018_i018 } replace{ @atom:205 @atom:205_b048_a048_d048_i048 } replace{ @atom:206 @atom:206_b021_a021_d021_i021 } replace{ @atom:207 @atom:207_b024_a024_d024_i024 } replace{ @atom:208 @atom:208_b048_a048_d048_i048 } replace{ @atom:209 @atom:209_b003_a003_d003_i003 } replace{ @atom:210 @atom:210_b004_a004_d004_i004 } replace{ @atom:211 @atom:211_b005_a005_d005_i005 } replace{ @atom:212 @atom:212_b007_a007_d007_i007 } replace{ @atom:213 @atom:213_b003_a003_d003_i003 } replace{ @atom:214 @atom:214_b052_a052_d052_i052 } replace{ @atom:215 @atom:215_b013_a013_d013_i013 } replace{ @atom:216 @atom:216_b013_a013_d013_i013 } replace{ @atom:217 @atom:217_b013_a013_d013_i013 } replace{ @atom:218 @atom:218_b013_a013_d013_i013 } replace{ @atom:219 @atom:219_b003_a003_d003_i003 } replace{ @atom:220 @atom:220_b004_a004_d004_i004 } replace{ @atom:221 @atom:221_b046_a046_d046_i046 } replace{ @atom:222 @atom:222_b003_a003_d003_i003 } replace{ @atom:223 @atom:223_b004_a004_d004_i004 } replace{ @atom:224 @atom:224_b046_a046_d046_i046 } replace{ @atom:225 @atom:225_b013_a013_d013_i013 } replace{ @atom:226 @atom:226_b013_a013_d013_i013 } replace{ @atom:227 @atom:227_b013_a013_d013_i013 } replace{ @atom:228 @atom:228_b013_a013_d013_i013 } replace{ @atom:229 @atom:229_b053_a053_d053_i053 } replace{ @atom:230 @atom:230_b053_a053_d053_i053 } replace{ @atom:231 @atom:231_b053_a053_d053_i053 } replace{ @atom:232 @atom:232_b054_a054_d054_i054 } replace{ @atom:233 @atom:233_b054_a054_d054_i054 } replace{ @atom:234 @atom:234_b013_a013_d013_i013 } replace{ @atom:235 @atom:235_b013_a013_d013_i013 } replace{ @atom:236 @atom:236_b013_a013_d013_i013 } replace{ @atom:237 @atom:237_b013_a013_d013_i013 } replace{ @atom:238 @atom:238_b013_a013_d013_i013 } replace{ @atom:239 @atom:239_b013_a013_d013_i013 } replace{ @atom:240 @atom:240_b013_a013_d013_i013 } replace{ @atom:241 @atom:241_b013_a013_d013_i013 } replace{ @atom:242 @atom:242_b013_a013_d013_i013 } replace{ @atom:243 @atom:243_b055_a055_d055_i055 } replace{ @atom:244 @atom:244_b054_a054_d054_i054 } replace{ @atom:245 @atom:245_b048_a048_d048_i048 } replace{ @atom:246 @atom:246_b055_a055_d055_i055 } replace{ @atom:247 @atom:247_b054_a054_d054_i054 } replace{ @atom:248 @atom:248_b013_a013_d013_i013 } replace{ @atom:249 @atom:249_b013_a013_d013_i013 } replace{ @atom:250 @atom:250_b013_a013_d013_i013 } replace{ @atom:251 @atom:251_b013_a013_d013_i013 } replace{ @atom:252 @atom:252_b053_a053_d053_i053 } replace{ @atom:253 @atom:253_b054_a054_d054_i054 } replace{ @atom:254 @atom:254_b056_a056_d056_i056 } replace{ @atom:255 @atom:255_b048_a048_d048_i048 } replace{ @atom:256 @atom:256_b055_a055_d055_i055 } replace{ @atom:257 @atom:257_b045_a045_d045_i045 } replace{ @atom:258 @atom:258_b048_a048_d048_i048 } replace{ @atom:259 @atom:259_b049_a049_d049_i049 } replace{ @atom:260 @atom:260_b048_a048_d048_i048 } replace{ @atom:261 @atom:261_b049_a049_d049_i049 } replace{ @atom:262 @atom:262_b057_a057_d057_i057 } replace{ @atom:263 @atom:263_b003_a003_d003_i003 } replace{ @atom:264 @atom:264_b057_a057_d057_i057 } replace{ @atom:265 @atom:265_b003_a003_d003_i003 } replace{ @atom:266 @atom:266_b047_a047_d047_i047 } replace{ @atom:267 @atom:267_b047_a047_d047_i047 } replace{ @atom:268 @atom:268_b045_a045_d045_i045 } replace{ @atom:269 @atom:269_b004_a004_d004_i004 } replace{ @atom:270 @atom:270_b045_a045_d045_i045 } replace{ @atom:271 @atom:271_b004_a004_d004_i004 } 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@atom:603_b013_a013_d013_i013 } replace{ @atom:604 @atom:604_b049_a049_d049_i049 } replace{ @atom:605 @atom:605_b049_a049_d049_i049 } replace{ @atom:606 @atom:606_b049_a049_d049_i049 } replace{ @atom:607 @atom:607_b046_a046_d046_i046 } replace{ @atom:608 @atom:608_b013_a013_d013_i013 } replace{ @atom:609 @atom:609_b013_a013_d013_i013 } replace{ @atom:610 @atom:610_b013_a013_d013_i013 } replace{ @atom:611 @atom:611_b013_a013_d013_i013 } replace{ @atom:612 @atom:612_b013_a013_d013_i013 } replace{ @atom:613 @atom:613_b013_a013_d013_i013 } replace{ @atom:614 @atom:614_b013_a013_d013_i013 } replace{ @atom:615 @atom:615_b013_a013_d013_i013 } replace{ @atom:616 @atom:616_b013_a013_d013_i013 } replace{ @atom:617 @atom:617_b013_a013_d013_i013 } replace{ @atom:618 @atom:618_b013_a013_d013_i013 } replace{ @atom:619 @atom:619_b013_a013_d013_i013 } replace{ @atom:620 @atom:620_b013_a013_d013_i013 } replace{ @atom:621 @atom:621_b013_a013_d013_i013 } replace{ @atom:622 @atom:622_b013_a013_d013_i013 } 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@atom:642_b013_a013_d013_i013 } replace{ @atom:643 @atom:643_b046_a046_d046_i046 } replace{ @atom:644 @atom:644_b096_a096_d096_i096 } replace{ @atom:645 @atom:645_b097_a097_d097_i097 } replace{ @atom:646 @atom:646_b098_a098_d098_i098 } replace{ @atom:647 @atom:647_b099_a099_d099_i099 } replace{ @atom:648 @atom:648_b100_a100_d100_i100 } replace{ @atom:649 @atom:649_b047_a047_d047_i047 } replace{ @atom:650 @atom:650_b021_a021_d021_i021 } replace{ @atom:651 @atom:651_b046_a046_d046_i046 } replace{ @atom:652 @atom:652_b091_a091_d091_i091 } replace{ @atom:653 @atom:653_b091_a091_d091_i091 } replace{ @atom:654 @atom:654_b091_a091_d091_i091 } replace{ @atom:655 @atom:655_b048_a048_d048_i048 } replace{ @atom:656 @atom:656_b049_a049_d049_i049 } replace{ @atom:657 @atom:657_b048_a048_d048_i048 } replace{ @atom:658 @atom:658_b049_a049_d049_i049 } replace{ @atom:659 @atom:659_b048_a048_d048_i048 } replace{ @atom:660 @atom:660_b001_a001_d001_i001 } replace{ @atom:661 @atom:661_b048_a048_d048_i048 } 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@atom:681_b049_a049_d049_i049 } replace{ @atom:682 @atom:682_b049_a049_d049_i049 } replace{ @atom:683 @atom:683_b048_a048_d048_i048 } replace{ @atom:684 @atom:684_b055_a055_d055_i055 } replace{ @atom:685 @atom:685_b045_a045_d045_i045 } replace{ @atom:686 @atom:686_b045_a045_d045_i045 } replace{ @atom:687 @atom:687_b049_a049_d049_i049 } replace{ @atom:688 @atom:688_b013_a013_d013_i013 } replace{ @atom:689 @atom:689_b013_a013_d013_i013 } replace{ @atom:690 @atom:690_b101_a101_d101_i101 } replace{ @atom:691 @atom:691_b056_a056_d056_i056 } replace{ @atom:692 @atom:692_b101_a101_d101_i101 } replace{ @atom:693 @atom:693_b048_a048_d048_i048 } replace{ @atom:694 @atom:694_b018_a018_d018_i018 } replace{ @atom:695 @atom:695_b019_a019_d019_i019 } replace{ @atom:696 @atom:696_b013_a013_d013_i013 } replace{ @atom:697 @atom:697_b013_a013_d013_i013 } replace{ @atom:698 @atom:698_b013_a013_d013_i013 } replace{ @atom:699 @atom:699_b013_a013_d013_i013 } replace{ @atom:700 @atom:700_b046_a046_d046_i046 } 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@atom:720_b046_a046_d046_i046 } replace{ @atom:721 @atom:721_b020_a020_d020_i020 } replace{ @atom:722 @atom:722_b104_a104_d104_i104 } replace{ @atom:723 @atom:723_b013_a013_d013_i013 } replace{ @atom:724 @atom:724_b013_a013_d013_i013 } replace{ @atom:725 @atom:725_b046_a046_d046_i046 } replace{ @atom:726 @atom:726_b064_a064_d064_i064 } replace{ @atom:727 @atom:727_b001_a001_d001_i001 } replace{ @atom:728 @atom:728_b024_a024_d024_i024 } replace{ @atom:729 @atom:729_b004_a004_d004_i004 } replace{ @atom:730 @atom:730_b044_a044_d044_i044 } replace{ @atom:731 @atom:731_b044_a044_d044_i044 } replace{ @atom:732 @atom:732_b044_a044_d044_i044 } replace{ @atom:733 @atom:733_b013_a013_d013_i013 } replace{ @atom:734 @atom:734_b013_a013_d013_i013 } replace{ @atom:735 @atom:735_b013_a013_d013_i013 } replace{ @atom:736 @atom:736_b013_a013_d013_i013 } replace{ @atom:737 @atom:737_b013_a013_d013_i013 } replace{ @atom:738 @atom:738_b013_a013_d013_i013 } replace{ @atom:739 @atom:739_b045_a045_d045_i045 } 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@atom:759_b019_a019_d019_i019 } replace{ @atom:760 @atom:760_b046_a046_d046_i046 } replace{ @atom:761 @atom:761_b051_a051_d051_i051 } replace{ @atom:762 @atom:762_b051_a051_d051_i051 } replace{ @atom:763 @atom:763_b051_a051_d051_i051 } replace{ @atom:764 @atom:764_b005_a005_d005_i005 } replace{ @atom:765 @atom:765_b007_a007_d007_i007 } replace{ @atom:766 @atom:766_b105_a105_d105_i105 } replace{ @atom:767 @atom:767_b105_a105_d105_i105 } replace{ @atom:768 @atom:768_b105_a105_d105_i105 } replace{ @atom:769 @atom:769_b019_a019_d019_i019 } replace{ @atom:770 @atom:770_b053_a053_d053_i053 } replace{ @atom:771 @atom:771_b054_a054_d054_i054 } replace{ @atom:772 @atom:772_b013_a013_d013_i013 } replace{ @atom:773 @atom:773_b013_a013_d013_i013 } replace{ @atom:774 @atom:774_b013_a013_d013_i013 } replace{ @atom:775 @atom:775_b013_a013_d013_i013 } replace{ @atom:776 @atom:776_b084_a084_d084_i084 } replace{ @atom:777 @atom:777_b087_a087_d087_i087 } replace{ @atom:778 @atom:778_b086_a086_d086_i086 } 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@atom:798_b013_a013_d013_i013 } replace{ @atom:799 @atom:799_b013_a013_d013_i013 } replace{ @atom:800 @atom:800_b021_a021_d021_i021 } replace{ @atom:801 @atom:801_b013_a013_d013_i013 } replace{ @atom:802 @atom:802_b046_a046_d046_i046 } replace{ @atom:803 @atom:803_b013_a013_d013_i013 } replace{ @atom:804 @atom:804_b013_a013_d013_i013 } replace{ @atom:805 @atom:805_b065_a065_d065_i065 } replace{ @atom:806 @atom:806_b013_a013_d013_i013 } replace{ @atom:807 @atom:807_b046_a046_d046_i046 } replace{ @atom:808 @atom:808_b013_a013_d013_i013 } replace{ @atom:809 @atom:809_b013_a013_d013_i013 } replace{ @atom:810 @atom:810_b001_a001_d001_i001 } replace{ @atom:811 @atom:811_b021_a021_d021_i021 } replace{ @atom:812 @atom:812_b065_a065_d065_i065 } replace{ @atom:813 @atom:813_b048_a048_d048_i048 } replace{ @atom:814 @atom:814_b020_a020_d020_i020 } replace{ @atom:815 @atom:815_b013_a013_d013_i013 } replace{ @atom:816 @atom:816_b001_a001_d001_i001 } replace{ @atom:817 @atom:817_b024_a024_d024_i024 } replace{ @atom:818 @atom:818_b048_a048_d048_i048 } replace{ @atom:819 @atom:819_b013_a013_d013_i013 } replace{ @atom:820 @atom:820_b003_a003_d003_i003 } replace{ @atom:821 @atom:821_b003_a003_d003_i003 } replace{ @atom:822 @atom:822_b004_a004_d004_i004 } replace{ @atom:823 @atom:823_b024_a024_d024_i024 } replace{ @atom:824 @atom:824_b045_a045_d045_i045 } replace{ @atom:825 @atom:825_b005_a005_d005_i005 } replace{ @atom:826 @atom:826_b007_a007_d007_i007 } replace{ @atom:827 @atom:827_b013_a013_d013_i013 } replace{ @atom:828 @atom:828_b013_a013_d013_i013 } replace{ @atom:829 @atom:829_b086_a086_d086_i086 } replace{ @atom:830 @atom:830_b086_a086_d086_i086 } replace{ @atom:831 @atom:831_b086_a086_d086_i086 } replace{ @atom:832 @atom:832_b086_a086_d086_i086 } replace{ @atom:833 @atom:833_b048_a048_d048_i048 } replace{ @atom:834 @atom:834_b106_a106_d106_i106 } replace{ @atom:835 @atom:835_b013_a013_d013_i013 } replace{ @atom:836 @atom:836_b013_a013_d013_i013 } replace{ @atom:837 @atom:837_b013_a013_d013_i013 } replace{ @atom:838 @atom:838_b066_a066_d066_i066 } replace{ @atom:839 @atom:839_b046_a046_d046_i046 } replace{ @atom:840 @atom:840_b024_a024_d024_i024 } replace{ @atom:841 @atom:841_b048_a048_d048_i048 } replace{ @atom:842 @atom:842_b048_a048_d048_i048 } replace{ @atom:843 @atom:843_b024_a024_d024_i024 } replace{ @atom:844 @atom:844_b048_a048_d048_i048 } replace{ @atom:845 @atom:845_b003_a003_d003_i003 } replace{ @atom:846 @atom:846_b004_a004_d004_i004 } replace{ @atom:847 @atom:847_b107_a107_d107_i107 } replace{ @atom:848 @atom:848_b013_a013_d013_i013 } replace{ @atom:849 @atom:849_b013_a013_d013_i013 } replace{ @atom:850 @atom:850_b013_a013_d013_i013 } replace{ @atom:851 @atom:851_b013_a013_d013_i013 } replace{ @atom:852 @atom:852_b046_a046_d046_i046 } replace{ @atom:853 @atom:853_b003_a003_d003_i003 } replace{ @atom:854 @atom:854_b004_a004_d004_i004 } replace{ @atom:855 @atom:855_b046_a046_d046_i046 } replace{ @atom:856 @atom:856_b013_a013_d013_i013 } replace{ @atom:857 @atom:857_b013_a013_d013_i013 } replace{ @atom:858 @atom:858_b013_a013_d013_i013 } replace{ @atom:859 @atom:859_b013_a013_d013_i013 } replace{ @atom:860 @atom:860_b013_a013_d013_i013 } replace{ @atom:861 @atom:861_b013_a013_d013_i013 } replace{ @atom:862 @atom:862_b013_a013_d013_i013 } replace{ @atom:863 @atom:863_b013_a013_d013_i013 } replace{ @atom:864 @atom:864_b013_a013_d013_i013 } replace{ @atom:865 @atom:865_b013_a013_d013_i013 } replace{ @atom:866 @atom:866_b108_a108_d108_i108 } replace{ @atom:867 @atom:867_b108_a108_d108_i108 } replace{ @atom:868 @atom:868_b108_a108_d108_i108 } replace{ @atom:869 @atom:869_b108_a108_d108_i108 } replace{ @atom:870 @atom:870_b045_a045_d045_i045 } replace{ @atom:871 @atom:871_b013_a013_d013_i013 } replace{ @atom:872 @atom:872_b013_a013_d013_i013 } replace{ @atom:873 @atom:873_b013_a013_d013_i013 } replace{ @atom:874 @atom:874_b013_a013_d013_i013 } replace{ @atom:875 @atom:875_b001_a001_d001_i001 } replace{ @atom:876 @atom:876_b021_a021_d021_i021 } replace{ @atom:877 @atom:877_b065_a065_d065_i065 } replace{ @atom:878 @atom:878_b066_a066_d066_i066 } replace{ @atom:879 @atom:879_b068_a068_d068_i068 } replace{ @atom:880 @atom:880_b069_a069_d069_i069 } replace{ @atom:881 @atom:881_b070_a070_d070_i070 } replace{ @atom:882 @atom:882_b071_a071_d071_i071 } replace{ @atom:883 @atom:883_b072_a072_d072_i072 } replace{ @atom:884 @atom:884_b073_a073_d073_i073 } replace{ @atom:885 @atom:885_b074_a074_d074_i074 } replace{ @atom:886 @atom:886_b075_a075_d075_i075 } replace{ @atom:887 @atom:887_b076_a076_d076_i076 } replace{ @atom:888 @atom:888_b013_a013_d013_i013 } replace{ @atom:889 @atom:889_b013_a013_d013_i013 } replace{ @atom:890 @atom:890_b013_a013_d013_i013 } replace{ @atom:891 @atom:891_b013_a013_d013_i013 } replace{ @atom:892 @atom:892_b046_a046_d046_i046 } replace{ @atom:893 @atom:893_b053_a053_d053_i053 } replace{ @atom:894 @atom:894_b048_a048_d048_i048 } replace{ @atom:895 @atom:895_b053_a053_d053_i053 } replace{ @atom:896 @atom:896_b048_a048_d048_i048 } replace{ @atom:897 @atom:897_b109_a109_d109_i109 } replace{ @atom:898 @atom:898_b109_a109_d109_i109 } replace{ @atom:899 @atom:899_b046_a046_d046_i046 } replace{ @atom:900 @atom:900_b047_a047_d047_i047 } replace{ @atom:901 @atom:901_b047_a047_d047_i047 } replace{ @atom:902 @atom:902_b047_a047_d047_i047 } replace{ @atom:903 @atom:903_b110_a110_d110_i110 } replace{ @atom:904 @atom:904_b110_a110_d110_i110 } replace{ @atom:905 @atom:905_b004_a004_d004_i004 } replace{ @atom:906 @atom:906_b013_a013_d013_i013 } # --------------- Non-Bonded interactions: --------------------- # http://lammps.sandia.gov/doc/pair_lj.html # Syntax: # pair_coeff AtomType1 AtomType2 parameters... write_once("In Settings") { pair_coeff @atom:1_b001_a001_d001_i001 @atom:1_b001_a001_d001_i001 0.061 2.94 pair_coeff @atom:2_b002_a002_d002_i002 @atom:2_b002_a002_d002_i002 0.118 3.905 pair_coeff @atom:3_b003_a003_d003_i003 @atom:3_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:4_b004_a004_d004_i004 @atom:4_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:5_b005_a005_d005_i005 @atom:5_b005_a005_d005_i005 0.17 3.0 pair_coeff @atom:6_b006_a006_d006_i006 @atom:6_b006_a006_d006_i006 0.16 3.91 pair_coeff @atom:7_b007_a007_d007_i007 @atom:7_b007_a007_d007_i007 0.0 0.0 pair_coeff @atom:8_b008_a008_d008_i008 @atom:8_b008_a008_d008_i008 0.294 3.73 pair_coeff @atom:9_b006_a006_d006_i006 @atom:9_b006_a006_d006_i006 0.207 3.775 pair_coeff @atom:10_b006_a006_d006_i006 @atom:10_b006_a006_d006_i006 0.175 3.905 pair_coeff @atom:11_b006_a006_d006_i006 @atom:11_b006_a006_d006_i006 0.16 3.91 pair_coeff @atom:12_b006_a006_d006_i006 @atom:12_b006_a006_d006_i006 0.145 3.96 pair_coeff @atom:13_b002_a002_d002_i002 @atom:13_b002_a002_d002_i002 0.118 3.905 pair_coeff @atom:14_b009_a009_d009_i009 @atom:14_b009_a009_d009_i009 0.14 3.85 pair_coeff @atom:15_b010_a010_d010_i010 @atom:15_b010_a010_d010_i010 0.08 3.85 pair_coeff @atom:16_b011_a011_d011_i011 @atom:16_b011_a011_d011_i011 0.115 3.8 pair_coeff @atom:17_b012_a012_d012_i012 @atom:17_b012_a012_d012_i012 0.11 3.75 pair_coeff @atom:18_b013_a013_d013_i013 @atom:18_b013_a013_d013_i013 0.05 3.8 pair_coeff @atom:19_b014_a014_d014_i014 @atom:19_b014_a014_d014_i014 0.105 3.75 pair_coeff @atom:20_b005_a005_d005_i005 @atom:20_b005_a005_d005_i005 0.17 3.07 pair_coeff @atom:21_b007_a007_d007_i007 @atom:21_b007_a007_d007_i007 0.0 0.0 pair_coeff @atom:22_b006_a006_d006_i006 @atom:22_b006_a006_d006_i006 0.207 3.775 pair_coeff @atom:23_b002_a002_d002_i002 @atom:23_b002_a002_d002_i002 0.118 3.905 pair_coeff @atom:24_b015_a015_d015_i015 @atom:24_b015_a015_d015_i015 0.25 3.7 pair_coeff @atom:25_b015_a015_d015_i015 @atom:25_b015_a015_d015_i015 0.25 3.55 pair_coeff @atom:26_b016_a016_d016_i016 @atom:26_b016_a016_d016_i016 0.25 3.55 pair_coeff @atom:27_b016_a016_d016_i016 @atom:27_b016_a016_d016_i016 0.25 3.55 pair_coeff @atom:28_b017_a017_d017_i017 @atom:28_b017_a017_d017_i017 0.0 0.0 pair_coeff @atom:29_b017_a017_d017_i017 @atom:29_b017_a017_d017_i017 0.0 0.0 pair_coeff @atom:30_b006_a006_d006_i006 @atom:30_b006_a006_d006_i006 0.207 3.775 pair_coeff @atom:31_b002_a002_d002_i002 @atom:31_b002_a002_d002_i002 0.118 3.905 pair_coeff @atom:32_b006_a006_d006_i006 @atom:32_b006_a006_d006_i006 0.17 3.8 pair_coeff @atom:33_b002_a002_d002_i002 @atom:33_b002_a002_d002_i002 0.118 3.8 pair_coeff @atom:34_b006_a006_d006_i006 @atom:34_b006_a006_d006_i006 0.17 3.8 pair_coeff @atom:35_b002_a002_d002_i002 @atom:35_b002_a002_d002_i002 0.118 3.8 pair_coeff @atom:36_b018_a018_d018_i018 @atom:36_b018_a018_d018_i018 0.17 3.2 pair_coeff @atom:37_b019_a019_d019_i019 @atom:37_b019_a019_d019_i019 0.15 3.65 pair_coeff @atom:38_b006_a006_d006_i006 @atom:38_b006_a006_d006_i006 0.207 3.775 pair_coeff @atom:39_b010_a010_d010_i010 @atom:39_b010_a010_d010_i010 0.08 3.85 pair_coeff @atom:40_b013_a013_d013_i013 @atom:40_b013_a013_d013_i013 0.05 3.8 pair_coeff @atom:41_b020_a020_d020_i020 @atom:41_b020_a020_d020_i020 0.17 3.0 pair_coeff @atom:42_b006_a006_d006_i006 @atom:42_b006_a006_d006_i006 0.17 3.8 pair_coeff @atom:43_b002_a002_d002_i002 @atom:43_b002_a002_d002_i002 0.118 3.8 pair_coeff @atom:44_b002_a002_d002_i002 @atom:44_b002_a002_d002_i002 0.118 3.8 pair_coeff @atom:45_b021_a021_d021_i021 @atom:45_b021_a021_d021_i021 0.3 3.4 pair_coeff @atom:46_b010_a010_d010_i010 @atom:46_b010_a010_d010_i010 0.08 3.8 pair_coeff @atom:47_b021_a021_d021_i021 @atom:47_b021_a021_d021_i021 0.3 3.47 pair_coeff @atom:48_b013_a013_d013_i013 @atom:48_b013_a013_d013_i013 0.05 3.8 pair_coeff @atom:49_b021_a021_d021_i021 @atom:49_b021_a021_d021_i021 0.266 3.47 pair_coeff @atom:50_b022_a022_d022_i022 @atom:50_b022_a022_d022_i022 0.395 3.56 pair_coeff @atom:51_b023_a023_d023_i023 @atom:51_b023_a023_d023_i023 0.28 2.93 pair_coeff @atom:52_b006_a006_d006_i006 @atom:52_b006_a006_d006_i006 0.16 3.81 pair_coeff @atom:53_b004_a004_d004_i004 @atom:53_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:54_b024_a024_d024_i024 @atom:54_b024_a024_d024_i024 0.17 3.25 pair_coeff @atom:55_b003_a003_d003_i003 @atom:55_b003_a003_d003_i003 0.115 3.8 pair_coeff @atom:56_b006_a006_d006_i006 @atom:56_b006_a006_d006_i006 0.17 3.8 pair_coeff @atom:57_b025_a025_d025_i025 @atom:57_b025_a025_d025_i025 0.0 0.0 pair_coeff @atom:58_b026_a026_d026_i026 @atom:58_b026_a026_d026_i026 0.02 2.556 pair_coeff @atom:59_b027_a027_d027_i027 @atom:59_b027_a027_d027_i027 0.069 2.78 pair_coeff @atom:60_b028_a028_d028_i028 @atom:60_b028_a028_d028_i028 0.2339 3.401 pair_coeff @atom:61_b029_a029_d029_i029 @atom:61_b029_a029_d029_i029 0.317 3.624 pair_coeff @atom:62_b030_a030_d030_i030 @atom:62_b030_a030_d030_i030 0.433 3.935 pair_coeff @atom:63_b031_a031_d031_i031 @atom:63_b031_a031_d031_i031 0.1521 3.15061 pair_coeff @atom:64_b032_a032_d032_i032 @atom:64_b032_a032_d032_i032 0.0 0.0 pair_coeff @atom:65_b031_a031_d031_i031 @atom:65_b031_a031_d031_i031 0.155 3.15365 pair_coeff @atom:66_b032_a032_d032_i032 @atom:66_b032_a032_d032_i032 0.0 0.0 pair_coeff @atom:67_b033_a033_d033_i033 @atom:67_b033_a033_d033_i033 0.0 0.0 pair_coeff @atom:68_b034_a034_d034_i034 @atom:68_b034_a034_d034_i034 0.15 3.176 pair_coeff @atom:69_b035_a035_d035_i035 @atom:69_b035_a035_d035_i035 0.0 0.0 pair_coeff @atom:70_b036_a036_d036_i036 @atom:70_b036_a036_d036_i036 0.1 3.27 pair_coeff @atom:71_b037_a037_d037_i037 @atom:71_b037_a037_d037_i037 0.0 0.0 pair_coeff @atom:72_b038_a038_d038_i038 @atom:72_b038_a038_d038_i038 0.0 0.0 pair_coeff @atom:73_b039_a039_d039_i039 @atom:73_b039_a039_d039_i039 0.16 3.12 pair_coeff @atom:74_b040_a040_d040_i040 @atom:74_b040_a040_d040_i040 0.0 0.0 pair_coeff @atom:75_b041_a041_d041_i041 @atom:75_b041_a041_d041_i041 0.0 0.0 pair_coeff @atom:76_b042_a042_d042_i042 @atom:76_b042_a042_d042_i042 0.1554 3.16557 pair_coeff @atom:77_b043_a043_d043_i043 @atom:77_b043_a043_d043_i043 0.0 0.0 pair_coeff @atom:78_b044_a044_d044_i044 @atom:78_b044_a044_d044_i044 0.17 3.42 pair_coeff @atom:79_b045_a045_d045_i045 @atom:79_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:80_b013_a013_d013_i013 @atom:80_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:81_b013_a013_d013_i013 @atom:81_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:82_b013_a013_d013_i013 @atom:82_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:83_b013_a013_d013_i013 @atom:83_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:84_b013_a013_d013_i013 @atom:84_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:85_b046_a046_d046_i046 @atom:85_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:86_b047_a047_d047_i047 @atom:86_b047_a047_d047_i047 0.076 3.55 pair_coeff @atom:87_b047_a047_d047_i047 @atom:87_b047_a047_d047_i047 0.076 3.55 pair_coeff @atom:88_b047_a047_d047_i047 @atom:88_b047_a047_d047_i047 0.076 3.55 pair_coeff @atom:89_b046_a046_d046_i046 @atom:89_b046_a046_d046_i046 0.03 2.42 pair_coeff @atom:90_b048_a048_d048_i048 @atom:90_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:91_b049_a049_d049_i049 @atom:91_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:92_b048_a048_d048_i048 @atom:92_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:93_b013_a013_d013_i013 @atom:93_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:94_b013_a013_d013_i013 @atom:94_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:95_b050_a050_d050_i050 @atom:95_b050_a050_d050_i050 0.076 3.55 pair_coeff @atom:96_b005_a005_d005_i005 @atom:96_b005_a005_d005_i005 0.17 3.12 pair_coeff @atom:97_b007_a007_d007_i007 @atom:97_b007_a007_d007_i007 0.0 0.0 pair_coeff @atom:98_b046_a046_d046_i046 @atom:98_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:99_b013_a013_d013_i013 @atom:99_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:100_b013_a013_d013_i013 @atom:100_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:101_b013_a013_d013_i013 @atom:101_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:102_b013_a013_d013_i013 @atom:102_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:103_b013_a013_d013_i013 @atom:103_b013_a013_d013_i013 0.062 3.25 pair_coeff @atom:104_b005_a005_d005_i005 @atom:104_b005_a005_d005_i005 0.17 3.07 pair_coeff @atom:105_b007_a007_d007_i007 @atom:105_b007_a007_d007_i007 0.0 0.0 pair_coeff @atom:106_b001_a001_d001_i001 @atom:106_b001_a001_d001_i001 0.061 2.94 pair_coeff @atom:107_b046_a046_d046_i046 @atom:107_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:108_b048_a048_d048_i048 @atom:108_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:109_b005_a005_d005_i005 @atom:109_b005_a005_d005_i005 0.17 3.07 pair_coeff @atom:110_b007_a007_d007_i007 @atom:110_b007_a007_d007_i007 0.0 0.0 pair_coeff @atom:111_b005_a005_d005_i005 @atom:111_b005_a005_d005_i005 0.17 3.07 pair_coeff @atom:112_b007_a007_d007_i007 @atom:112_b007_a007_d007_i007 0.0 0.0 pair_coeff @atom:113_b005_a005_d005_i005 @atom:113_b005_a005_d005_i005 0.17 3.07 pair_coeff @atom:114_b007_a007_d007_i007 @atom:114_b007_a007_d007_i007 0.0 0.0 pair_coeff @atom:115_b013_a013_d013_i013 @atom:115_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:116_b013_a013_d013_i013 @atom:116_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:117_b013_a013_d013_i013 @atom:117_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:118_b046_a046_d046_i046 @atom:118_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:119_b020_a020_d020_i020 @atom:119_b020_a020_d020_i020 0.14 2.9 pair_coeff @atom:120_b050_a050_d050_i050 @atom:120_b050_a050_d050_i050 0.076 3.55 pair_coeff @atom:121_b020_a020_d020_i020 @atom:121_b020_a020_d020_i020 0.14 2.9 pair_coeff @atom:122_b020_a020_d020_i020 @atom:122_b020_a020_d020_i020 0.14 2.9 pair_coeff @atom:123_b013_a013_d013_i013 @atom:123_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:124_b013_a013_d013_i013 @atom:124_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:125_b013_a013_d013_i013 @atom:125_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:126_b013_a013_d013_i013 @atom:126_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:127_b046_a046_d046_i046 @atom:127_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:128_b020_a020_d020_i020 @atom:128_b020_a020_d020_i020 0.14 2.9 pair_coeff @atom:129_b005_a005_d005_i005 @atom:129_b005_a005_d005_i005 0.17 3.07 pair_coeff @atom:130_b007_a007_d007_i007 @atom:130_b007_a007_d007_i007 0.0 0.0 pair_coeff @atom:131_b051_a051_d051_i051 @atom:131_b051_a051_d051_i051 0.066 3.5 pair_coeff @atom:132_b046_a046_d046_i046 @atom:132_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:133_b051_a051_d051_i051 @atom:133_b051_a051_d051_i051 0.066 3.5 pair_coeff @atom:134_b046_a046_d046_i046 @atom:134_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:135_b051_a051_d051_i051 @atom:135_b051_a051_d051_i051 0.066 3.5 pair_coeff @atom:136_b046_a046_d046_i046 @atom:136_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:137_b051_a051_d051_i051 @atom:137_b051_a051_d051_i051 0.066 3.5 pair_coeff @atom:138_b046_a046_d046_i046 @atom:138_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:139_b051_a051_d051_i051 @atom:139_b051_a051_d051_i051 0.066 3.5 pair_coeff @atom:140_b051_a051_d051_i051 @atom:140_b051_a051_d051_i051 0.066 3.5 pair_coeff @atom:141_b048_a048_d048_i048 @atom:141_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:142_b015_a015_d015_i015 @atom:142_b015_a015_d015_i015 0.25 3.55 pair_coeff @atom:143_b015_a015_d015_i015 @atom:143_b015_a015_d015_i015 0.25 3.7 pair_coeff @atom:144_b016_a016_d016_i016 @atom:144_b016_a016_d016_i016 0.25 3.55 pair_coeff @atom:145_b016_a016_d016_i016 @atom:145_b016_a016_d016_i016 0.25 3.55 pair_coeff @atom:146_b017_a017_d017_i017 @atom:146_b017_a017_d017_i017 0.0 0.0 pair_coeff @atom:147_b017_a017_d017_i017 @atom:147_b017_a017_d017_i017 0.0 0.0 pair_coeff @atom:148_b013_a013_d013_i013 @atom:148_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:149_b013_a013_d013_i013 @atom:149_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:150_b013_a013_d013_i013 @atom:150_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:151_b013_a013_d013_i013 @atom:151_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:152_b013_a013_d013_i013 @atom:152_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:153_b013_a013_d013_i013 @atom:153_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:154_b013_a013_d013_i013 @atom:154_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:155_b013_a013_d013_i013 @atom:155_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:156_b013_a013_d013_i013 @atom:156_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:157_b013_a013_d013_i013 @atom:157_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:158_b013_a013_d013_i013 @atom:158_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:159_b013_a013_d013_i013 @atom:159_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:160_b013_a013_d013_i013 @atom:160_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:161_b013_a013_d013_i013 @atom:161_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:162_b013_a013_d013_i013 @atom:162_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:163_b048_a048_d048_i048 @atom:163_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:164_b016_a016_d016_i016 @atom:164_b016_a016_d016_i016 0.25 3.55 pair_coeff @atom:165_b013_a013_d013_i013 @atom:165_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:166_b013_a013_d013_i013 @atom:166_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:167_b013_a013_d013_i013 @atom:167_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:168_b021_a021_d021_i021 @atom:168_b021_a021_d021_i021 0.3 3.4 pair_coeff @atom:169_b047_a047_d047_i047 @atom:169_b047_a047_d047_i047 0.076 3.55 pair_coeff @atom:170_b048_a048_d048_i048 @atom:170_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:171_b013_a013_d013_i013 @atom:171_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:172_b013_a013_d013_i013 @atom:172_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:173_b003_a003_d003_i003 @atom:173_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:174_b003_a003_d003_i003 @atom:174_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:175_b003_a003_d003_i003 @atom:175_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:176_b003_a003_d003_i003 @atom:176_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:177_b003_a003_d003_i003 @atom:177_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:178_b004_a004_d004_i004 @atom:178_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:179_b024_a024_d024_i024 @atom:179_b024_a024_d024_i024 0.17 3.25 pair_coeff @atom:180_b024_a024_d024_i024 @atom:180_b024_a024_d024_i024 0.17 3.25 pair_coeff @atom:181_b024_a024_d024_i024 @atom:181_b024_a024_d024_i024 0.17 3.25 pair_coeff @atom:182_b045_a045_d045_i045 @atom:182_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:183_b045_a045_d045_i045 @atom:183_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:184_b013_a013_d013_i013 @atom:184_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:185_b013_a013_d013_i013 @atom:185_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:186_b013_a013_d013_i013 @atom:186_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:187_b013_a013_d013_i013 @atom:187_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:188_b013_a013_d013_i013 @atom:188_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:189_b003_a003_d003_i003 @atom:189_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:190_b004_a004_d004_i004 @atom:190_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:191_b024_a024_d024_i024 @atom:191_b024_a024_d024_i024 0.17 3.25 pair_coeff @atom:192_b045_a045_d045_i045 @atom:192_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:193_b024_a024_d024_i024 @atom:193_b024_a024_d024_i024 0.17 3.25 pair_coeff @atom:194_b003_a003_d003_i003 @atom:194_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:195_b004_a004_d004_i004 @atom:195_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:196_b045_a045_d045_i045 @atom:196_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:197_b046_a046_d046_i046 @atom:197_b046_a046_d046_i046 0.02 2.5 pair_coeff @atom:198_b013_a013_d013_i013 @atom:198_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:199_b013_a013_d013_i013 @atom:199_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:200_b013_a013_d013_i013 @atom:200_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:201_b013_a013_d013_i013 @atom:201_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:202_b048_a048_d048_i048 @atom:202_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:203_b019_a019_d019_i019 @atom:203_b019_a019_d019_i019 0.15 3.65 pair_coeff @atom:204_b018_a018_d018_i018 @atom:204_b018_a018_d018_i018 0.17 3.2 pair_coeff @atom:205_b048_a048_d048_i048 @atom:205_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:206_b021_a021_d021_i021 @atom:206_b021_a021_d021_i021 0.3 3.4 pair_coeff @atom:207_b024_a024_d024_i024 @atom:207_b024_a024_d024_i024 0.17 3.25 pair_coeff @atom:208_b048_a048_d048_i048 @atom:208_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:209_b003_a003_d003_i003 @atom:209_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:210_b004_a004_d004_i004 @atom:210_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:211_b005_a005_d005_i005 @atom:211_b005_a005_d005_i005 0.17 3.0 pair_coeff @atom:212_b007_a007_d007_i007 @atom:212_b007_a007_d007_i007 0.0 0.0 pair_coeff @atom:213_b003_a003_d003_i003 @atom:213_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:214_b052_a052_d052_i052 @atom:214_b052_a052_d052_i052 0.21 2.96 pair_coeff @atom:215_b013_a013_d013_i013 @atom:215_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:216_b013_a013_d013_i013 @atom:216_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:217_b013_a013_d013_i013 @atom:217_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:218_b013_a013_d013_i013 @atom:218_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:219_b003_a003_d003_i003 @atom:219_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:220_b004_a004_d004_i004 @atom:220_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:221_b046_a046_d046_i046 @atom:221_b046_a046_d046_i046 0.015 2.42 pair_coeff @atom:222_b003_a003_d003_i003 @atom:222_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:223_b004_a004_d004_i004 @atom:223_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:224_b046_a046_d046_i046 @atom:224_b046_a046_d046_i046 0.015 2.42 pair_coeff @atom:225_b013_a013_d013_i013 @atom:225_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:226_b013_a013_d013_i013 @atom:226_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:227_b013_a013_d013_i013 @atom:227_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:228_b013_a013_d013_i013 @atom:228_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:229_b053_a053_d053_i053 @atom:229_b053_a053_d053_i053 0.17 3.25 pair_coeff @atom:230_b053_a053_d053_i053 @atom:230_b053_a053_d053_i053 0.17 3.25 pair_coeff @atom:231_b053_a053_d053_i053 @atom:231_b053_a053_d053_i053 0.17 3.25 pair_coeff @atom:232_b054_a054_d054_i054 @atom:232_b054_a054_d054_i054 0.0 0.0 pair_coeff @atom:233_b054_a054_d054_i054 @atom:233_b054_a054_d054_i054 0.0 0.0 pair_coeff @atom:234_b013_a013_d013_i013 @atom:234_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:235_b013_a013_d013_i013 @atom:235_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:236_b013_a013_d013_i013 @atom:236_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:237_b013_a013_d013_i013 @atom:237_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:238_b013_a013_d013_i013 @atom:238_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:239_b013_a013_d013_i013 @atom:239_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:240_b013_a013_d013_i013 @atom:240_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:241_b013_a013_d013_i013 @atom:241_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:242_b013_a013_d013_i013 @atom:242_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:243_b055_a055_d055_i055 @atom:243_b055_a055_d055_i055 0.17 3.25 pair_coeff @atom:244_b054_a054_d054_i054 @atom:244_b054_a054_d054_i054 0.0 0.0 pair_coeff @atom:245_b048_a048_d048_i048 @atom:245_b048_a048_d048_i048 0.05 3.55 pair_coeff @atom:246_b055_a055_d055_i055 @atom:246_b055_a055_d055_i055 0.17 3.25 pair_coeff @atom:247_b054_a054_d054_i054 @atom:247_b054_a054_d054_i054 0.0 0.0 pair_coeff @atom:248_b013_a013_d013_i013 @atom:248_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:249_b013_a013_d013_i013 @atom:249_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:250_b013_a013_d013_i013 @atom:250_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:251_b013_a013_d013_i013 @atom:251_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:252_b053_a053_d053_i053 @atom:252_b053_a053_d053_i053 0.17 3.25 pair_coeff @atom:253_b054_a054_d054_i054 @atom:253_b054_a054_d054_i054 0.0 0.0 pair_coeff @atom:254_b056_a056_d056_i056 @atom:254_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:255_b048_a048_d048_i048 @atom:255_b048_a048_d048_i048 0.08 3.5 pair_coeff @atom:256_b055_a055_d055_i055 @atom:256_b055_a055_d055_i055 0.17 3.25 pair_coeff @atom:257_b045_a045_d045_i045 @atom:257_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:258_b048_a048_d048_i048 @atom:258_b048_a048_d048_i048 0.08 3.5 pair_coeff @atom:259_b049_a049_d049_i049 @atom:259_b049_a049_d049_i049 0.05 2.5 pair_coeff @atom:260_b048_a048_d048_i048 @atom:260_b048_a048_d048_i048 0.08 3.5 pair_coeff @atom:261_b049_a049_d049_i049 @atom:261_b049_a049_d049_i049 0.05 2.5 pair_coeff @atom:262_b057_a057_d057_i057 @atom:262_b057_a057_d057_i057 0.17 3.25 pair_coeff @atom:263_b003_a003_d003_i003 @atom:263_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:264_b057_a057_d057_i057 @atom:264_b057_a057_d057_i057 0.17 3.25 pair_coeff @atom:265_b003_a003_d003_i003 @atom:265_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:266_b047_a047_d047_i047 @atom:266_b047_a047_d047_i047 0.08 3.5 pair_coeff @atom:267_b047_a047_d047_i047 @atom:267_b047_a047_d047_i047 0.08 3.5 pair_coeff @atom:268_b045_a045_d045_i045 @atom:268_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:269_b004_a004_d004_i004 @atom:269_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:270_b045_a045_d045_i045 @atom:270_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:271_b004_a004_d004_i004 @atom:271_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:272_b046_a046_d046_i046 @atom:272_b046_a046_d046_i046 0.05 2.5 pair_coeff @atom:273_b046_a046_d046_i046 @atom:273_b046_a046_d046_i046 0.05 2.5 pair_coeff @atom:274_b013_a013_d013_i013 @atom:274_b013_a013_d013_i013 0.08 3.5 pair_coeff @atom:275_b046_a046_d046_i046 @atom:275_b046_a046_d046_i046 0.05 2.5 pair_coeff @atom:276_b057_a057_d057_i057 @atom:276_b057_a057_d057_i057 0.17 3.25 pair_coeff @atom:277_b003_a003_d003_i003 @atom:277_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:278_b056_a056_d056_i056 @atom:278_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:279_b048_a048_d048_i048 @atom:279_b048_a048_d048_i048 0.08 3.5 pair_coeff @atom:280_b047_a047_d047_i047 @atom:280_b047_a047_d047_i047 0.08 3.5 pair_coeff @atom:281_b047_a047_d047_i047 @atom:281_b047_a047_d047_i047 0.08 3.5 pair_coeff @atom:282_b045_a045_d045_i045 @atom:282_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:283_b004_a004_d004_i004 @atom:283_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:284_b055_a055_d055_i055 @atom:284_b055_a055_d055_i055 0.17 3.25 pair_coeff @atom:285_b045_a045_d045_i045 @atom:285_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:286_b045_a045_d045_i045 @atom:286_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:287_b046_a046_d046_i046 @atom:287_b046_a046_d046_i046 0.05 2.5 pair_coeff @atom:288_b058_a058_d058_i058 @atom:288_b058_a058_d058_i058 0.05 2.5 pair_coeff @atom:289_b056_a056_d056_i056 @atom:289_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:290_b059_a059_d059_i059 @atom:290_b059_a059_d059_i059 0.08 3.5 pair_coeff @atom:291_b056_a056_d056_i056 @atom:291_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:292_b060_a060_d060_i060 @atom:292_b060_a060_d060_i060 0.08 3.5 pair_coeff @atom:293_b060_a060_d060_i060 @atom:293_b060_a060_d060_i060 0.08 3.5 pair_coeff @atom:294_b048_a048_d048_i048 @atom:294_b048_a048_d048_i048 0.08 3.5 pair_coeff @atom:295_b061_a061_d061_i061 @atom:295_b061_a061_d061_i061 0.17 3.25 pair_coeff @atom:296_b062_a062_d062_i062 @atom:296_b062_a062_d062_i062 0.08 3.5 pair_coeff @atom:297_b057_a057_d057_i057 @atom:297_b057_a057_d057_i057 0.17 3.25 pair_coeff @atom:298_b063_a063_d063_i063 @atom:298_b063_a063_d063_i063 0.05 2.5 pair_coeff @atom:299_b055_a055_d055_i055 @atom:299_b055_a055_d055_i055 0.17 3.25 pair_coeff @atom:300_b045_a045_d045_i045 @atom:300_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:301_b045_a045_d045_i045 @atom:301_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:302_b063_a063_d063_i063 @atom:302_b063_a063_d063_i063 0.05 2.5 pair_coeff @atom:303_b045_a045_d045_i045 @atom:303_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:304_b057_a057_d057_i057 @atom:304_b057_a057_d057_i057 0.17 3.25 pair_coeff @atom:305_b048_a048_d048_i048 @atom:305_b048_a048_d048_i048 0.08 3.5 pair_coeff @atom:306_b056_a056_d056_i056 @atom:306_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:307_b060_a060_d060_i060 @atom:307_b060_a060_d060_i060 0.08 3.5 pair_coeff @atom:308_b060_a060_d060_i060 @atom:308_b060_a060_d060_i060 0.08 3.5 pair_coeff @atom:309_b003_a003_d003_i003 @atom:309_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:310_b045_a045_d045_i045 @atom:310_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:311_b055_a055_d055_i055 @atom:311_b055_a055_d055_i055 0.17 3.25 pair_coeff @atom:312_b045_a045_d045_i045 @atom:312_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:313_b004_a004_d004_i004 @atom:313_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:314_b013_a013_d013_i013 @atom:314_b013_a013_d013_i013 0.08 3.5 pair_coeff @atom:315_b046_a046_d046_i046 @atom:315_b046_a046_d046_i046 0.05 2.5 pair_coeff @atom:316_b013_a013_d013_i013 @atom:316_b013_a013_d013_i013 0.08 3.5 pair_coeff @atom:317_b046_a046_d046_i046 @atom:317_b046_a046_d046_i046 0.05 2.5 pair_coeff @atom:318_b013_a013_d013_i013 @atom:318_b013_a013_d013_i013 0.08 3.5 pair_coeff @atom:319_b046_a046_d046_i046 @atom:319_b046_a046_d046_i046 0.05 2.5 pair_coeff @atom:320_b057_a057_d057_i057 @atom:320_b057_a057_d057_i057 0.17 3.25 pair_coeff @atom:321_b003_a003_d003_i003 @atom:321_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:322_b057_a057_d057_i057 @atom:322_b057_a057_d057_i057 0.17 3.25 pair_coeff @atom:323_b048_a048_d048_i048 @atom:323_b048_a048_d048_i048 0.08 3.5 pair_coeff @atom:324_b047_a047_d047_i047 @atom:324_b047_a047_d047_i047 0.08 3.5 pair_coeff @atom:325_b047_a047_d047_i047 @atom:325_b047_a047_d047_i047 0.08 3.5 pair_coeff @atom:326_b045_a045_d045_i045 @atom:326_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:327_b004_a004_d004_i004 @atom:327_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:328_b045_a045_d045_i045 @atom:328_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:329_b055_a055_d055_i055 @atom:329_b055_a055_d055_i055 0.17 3.25 pair_coeff @atom:330_b045_a045_d045_i045 @atom:330_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:331_b045_a045_d045_i045 @atom:331_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:332_b049_a049_d049_i049 @atom:332_b049_a049_d049_i049 0.05 2.5 pair_coeff @atom:333_b058_a058_d058_i058 @atom:333_b058_a058_d058_i058 0.05 2.5 pair_coeff @atom:334_b013_a013_d013_i013 @atom:334_b013_a013_d013_i013 0.08 3.5 pair_coeff @atom:335_b046_a046_d046_i046 @atom:335_b046_a046_d046_i046 0.05 2.5 pair_coeff @atom:336_b064_a064_d064_i064 @atom:336_b064_a064_d064_i064 0.2 3.74 pair_coeff @atom:337_b052_a052_d052_i052 @atom:337_b052_a052_d052_i052 0.21 2.96 pair_coeff @atom:338_b020_a020_d020_i020 @atom:338_b020_a020_d020_i020 0.17 3.0 pair_coeff @atom:339_b013_a013_d013_i013 @atom:339_b013_a013_d013_i013 0.066 3.55 pair_coeff @atom:340_b047_a047_d047_i047 @atom:340_b047_a047_d047_i047 0.08 3.5 pair_coeff @atom:341_b021_a021_d021_i021 @atom:341_b021_a021_d021_i021 0.3 3.4 pair_coeff @atom:342_b047_a047_d047_i047 @atom:342_b047_a047_d047_i047 0.076 3.55 pair_coeff @atom:343_b001_a001_d001_i001 @atom:343_b001_a001_d001_i001 0.71 3.05 pair_coeff @atom:344_b021_a021_d021_i021 @atom:344_b021_a021_d021_i021 0.71 4.02 pair_coeff @atom:345_b065_a065_d065_i065 @atom:345_b065_a065_d065_i065 0.71 4.28 pair_coeff @atom:346_b066_a066_d066_i066 @atom:346_b066_a066_d066_i066 0.71 4.81 pair_coeff @atom:347_b067_a067_d067_i067 @atom:347_b067_a067_d067_i067 0.0005 5.34 pair_coeff @atom:348_b068_a068_d068_i068 @atom:348_b068_a068_d068_i068 0.0005 2.87 pair_coeff @atom:349_b069_a069_d069_i069 @atom:349_b069_a069_d069_i069 0.0005 4.07 pair_coeff @atom:350_b070_a070_d070_i070 @atom:350_b070_a070_d070_i070 0.0005 5.17 pair_coeff @atom:351_b071_a071_d071_i071 @atom:351_b071_a071_d071_i071 0.0005 5.6 pair_coeff @atom:352_b072_a072_d072_i072 @atom:352_b072_a072_d072_i072 0.0005 6.2 pair_coeff @atom:353_b073_a073_d073_i073 @atom:353_b073_a073_d073_i073 0.875044 1.644471 pair_coeff @atom:354_b074_a074_d074_i074 @atom:354_b074_a074_d074_i074 0.449657 2.412031 pair_coeff @atom:355_b075_a075_d075_i075 @atom:355_b075_a075_d075_i075 0.118226 3.102688 pair_coeff @atom:356_b076_a076_d076_i076 @atom:356_b076_a076_d076_i076 0.047096 3.81661 pair_coeff @atom:357_b006_a006_d006_i006 @atom:357_b006_a006_d006_i006 0.3 4.2 pair_coeff @atom:358_b046_a046_d046_i046 @atom:358_b046_a046_d046_i046 0.05 2.5 pair_coeff @atom:359_b015_a015_d015_i015 @atom:359_b015_a015_d015_i015 0.5 4.25 pair_coeff @atom:360_b006_a006_d006_i006 @atom:360_b006_a006_d006_i006 0.3 4.2 pair_coeff @atom:361_b046_a046_d046_i046 @atom:361_b046_a046_d046_i046 0.05 2.5 pair_coeff @atom:362_b005_a005_d005_i005 @atom:362_b005_a005_d005_i005 0.25 3.15 pair_coeff @atom:363_b013_a013_d013_i013 @atom:363_b013_a013_d013_i013 0.3 4.2 pair_coeff @atom:364_b046_a046_d046_i046 @atom:364_b046_a046_d046_i046 0.05 2.5 pair_coeff @atom:365_b019_a019_d019_i019 @atom:365_b019_a019_d019_i019 0.15 3.65 pair_coeff @atom:366_b018_a018_d018_i018 @atom:366_b018_a018_d018_i018 0.25 3.4 pair_coeff @atom:367_b006_a006_d006_i006 @atom:367_b006_a006_d006_i006 0.3 4.2 pair_coeff @atom:368_b046_a046_d046_i046 @atom:368_b046_a046_d046_i046 0.05 2.5 pair_coeff @atom:369_b053_a053_d053_i053 @atom:369_b053_a053_d053_i053 0.25 3.4 pair_coeff @atom:370_b045_a045_d045_i045 @atom:370_b045_a045_d045_i045 0.05 2.5 pair_coeff @atom:371_b006_a006_d006_i006 @atom:371_b006_a006_d006_i006 0.3 4.2 pair_coeff @atom:372_b046_a046_d046_i046 @atom:372_b046_a046_d046_i046 0.05 2.5 pair_coeff @atom:373_b013_a013_d013_i013 @atom:373_b013_a013_d013_i013 0.3 4.2 pair_coeff @atom:374_b046_a046_d046_i046 @atom:374_b046_a046_d046_i046 0.05 2.5 pair_coeff @atom:375_b033_a033_d033_i033 @atom:375_b033_a033_d033_i033 0.0 0.0 pair_coeff @atom:376_b005_a005_d005_i005 @atom:376_b005_a005_d005_i005 0.25 3.2 pair_coeff @atom:377_b007_a007_d007_i007 @atom:377_b007_a007_d007_i007 0.0 0.0 pair_coeff @atom:378_b077_a077_d077_i077 @atom:378_b077_a077_d077_i077 0.4 2.81524 pair_coeff @atom:379_b078_a078_d078_i078 @atom:379_b078_a078_d078_i078 0.2 3.11815 pair_coeff @atom:380_b020_a020_d020_i020 @atom:380_b020_a020_d020_i020 0.14 2.9 pair_coeff @atom:381_b064_a064_d064_i064 @atom:381_b064_a064_d064_i064 0.2 3.74 pair_coeff @atom:382_b052_a052_d052_i052 @atom:382_b052_a052_d052_i052 0.2 3.15 pair_coeff @atom:383_b020_a020_d020_i020 @atom:383_b020_a020_d020_i020 0.14 2.9 pair_coeff @atom:384_b013_a013_d013_i013 @atom:384_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:385_b046_a046_d046_i046 @atom:385_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:386_b064_a064_d064_i064 @atom:386_b064_a064_d064_i064 0.2 3.74 pair_coeff @atom:387_b052_a052_d052_i052 @atom:387_b052_a052_d052_i052 0.2 3.15 pair_coeff @atom:388_b020_a020_d020_i020 @atom:388_b020_a020_d020_i020 0.14 2.9 pair_coeff @atom:389_b013_a013_d013_i013 @atom:389_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:390_b046_a046_d046_i046 @atom:390_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:391_b064_a064_d064_i064 @atom:391_b064_a064_d064_i064 0.2 3.74 pair_coeff @atom:392_b052_a052_d052_i052 @atom:392_b052_a052_d052_i052 0.2 3.15 pair_coeff @atom:393_b020_a020_d020_i020 @atom:393_b020_a020_d020_i020 0.14 2.9 pair_coeff @atom:394_b013_a013_d013_i013 @atom:394_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:395_b046_a046_d046_i046 @atom:395_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:396_b013_a013_d013_i013 @atom:396_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:397_b046_a046_d046_i046 @atom:397_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:398_b048_a048_d048_i048 @atom:398_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:399_b013_a013_d013_i013 @atom:399_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:400_b046_a046_d046_i046 @atom:400_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:401_b048_a048_d048_i048 @atom:401_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:402_b013_a013_d013_i013 @atom:402_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:403_b046_a046_d046_i046 @atom:403_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:404_b048_a048_d048_i048 @atom:404_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:405_b013_a013_d013_i013 @atom:405_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:406_b003_a003_d003_i003 @atom:406_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:407_b004_a004_d004_i004 @atom:407_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:408_b020_a020_d020_i020 @atom:408_b020_a020_d020_i020 0.17 3.0 pair_coeff @atom:409_b013_a013_d013_i013 @atom:409_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:410_b046_a046_d046_i046 @atom:410_b046_a046_d046_i046 0.015 2.42 pair_coeff @atom:411_b003_a003_d003_i003 @atom:411_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:412_b003_a003_d003_i003 @atom:412_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:413_b048_a048_d048_i048 @atom:413_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:414_b020_a020_d020_i020 @atom:414_b020_a020_d020_i020 0.17 3.0 pair_coeff @atom:415_b079_a079_d079_i079 @atom:415_b079_a079_d079_i079 0.25 3.55 pair_coeff @atom:416_b023_a023_d023_i023 @atom:416_b023_a023_d023_i023 0.17 2.96 pair_coeff @atom:417_b013_a013_d013_i013 @atom:417_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:418_b046_a046_d046_i046 @atom:418_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:419_b024_a024_d024_i024 @atom:419_b024_a024_d024_i024 0.17 3.25 pair_coeff @atom:420_b045_a045_d045_i045 @atom:420_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:421_b024_a024_d024_i024 @atom:421_b024_a024_d024_i024 0.17 3.25 pair_coeff @atom:422_b045_a045_d045_i045 @atom:422_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:423_b013_a013_d013_i013 @atom:423_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:424_b046_a046_d046_i046 @atom:424_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:425_b013_a013_d013_i013 @atom:425_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:426_b046_a046_d046_i046 @atom:426_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:427_b013_a013_d013_i013 @atom:427_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:428_b046_a046_d046_i046 @atom:428_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:429_b048_a048_d048_i048 @atom:429_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:430_b048_a048_d048_i048 @atom:430_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:431_b013_a013_d013_i013 @atom:431_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:432_b013_a013_d013_i013 @atom:432_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:433_b013_a013_d013_i013 @atom:433_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:434_b079_a079_d079_i079 @atom:434_b079_a079_d079_i079 0.25 3.55 pair_coeff @atom:435_b023_a023_d023_i023 @atom:435_b023_a023_d023_i023 0.17 2.96 pair_coeff @atom:436_b022_a022_d022_i022 @atom:436_b022_a022_d022_i022 0.395 3.56 pair_coeff @atom:437_b022_a022_d022_i022 @atom:437_b022_a022_d022_i022 0.395 3.56 pair_coeff @atom:438_b023_a023_d023_i023 @atom:438_b023_a023_d023_i023 0.28 2.93 pair_coeff @atom:439_b013_a013_d013_i013 @atom:439_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:440_b013_a013_d013_i013 @atom:440_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:441_b080_a080_d080_i080 @atom:441_b080_a080_d080_i080 0.07 3.55 pair_coeff @atom:442_b060_a060_d060_i060 @atom:442_b060_a060_d060_i060 0.07 3.55 pair_coeff @atom:443_b081_a081_d081_i081 @atom:443_b081_a081_d081_i081 0.07 3.55 pair_coeff @atom:444_b057_a057_d057_i057 @atom:444_b057_a057_d057_i057 0.17 3.25 pair_coeff @atom:445_b045_a045_d045_i045 @atom:445_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:446_b013_a013_d013_i013 @atom:446_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:447_b082_a082_d082_i082 @atom:447_b082_a082_d082_i082 0.07 3.55 pair_coeff @atom:448_b083_a083_d083_i083 @atom:448_b083_a083_d083_i083 0.07 3.55 pair_coeff @atom:449_b084_a084_d084_i084 @atom:449_b084_a084_d084_i084 0.07 3.55 pair_coeff @atom:450_b082_a082_d082_i082 @atom:450_b082_a082_d082_i082 0.07 3.55 pair_coeff @atom:451_b085_a085_d085_i085 @atom:451_b085_a085_d085_i085 0.07 3.55 pair_coeff @atom:452_b061_a061_d061_i061 @atom:452_b061_a061_d061_i061 0.17 3.25 pair_coeff @atom:453_b057_a057_d057_i057 @atom:453_b057_a057_d057_i057 0.17 3.25 pair_coeff @atom:454_b045_a045_d045_i045 @atom:454_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:455_b084_a084_d084_i084 @atom:455_b084_a084_d084_i084 0.07 3.55 pair_coeff @atom:456_b013_a013_d013_i013 @atom:456_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:457_b013_a013_d013_i013 @atom:457_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:458_b047_a047_d047_i047 @atom:458_b047_a047_d047_i047 0.076 3.55 pair_coeff @atom:459_b047_a047_d047_i047 @atom:459_b047_a047_d047_i047 0.076 3.55 pair_coeff @atom:460_b086_a086_d086_i086 @atom:460_b086_a086_d086_i086 0.07 3.55 pair_coeff @atom:461_b056_a056_d056_i056 @atom:461_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:462_b048_a048_d048_i048 @atom:462_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:463_b048_a048_d048_i048 @atom:463_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:464_b048_a048_d048_i048 @atom:464_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:465_b049_a049_d049_i049 @atom:465_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:466_b049_a049_d049_i049 @atom:466_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:467_b049_a049_d049_i049 @atom:467_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:468_b056_a056_d056_i056 @atom:468_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:469_b048_a048_d048_i048 @atom:469_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:470_b049_a049_d049_i049 @atom:470_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:471_b056_a056_d056_i056 @atom:471_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:472_b059_a059_d059_i059 @atom:472_b059_a059_d059_i059 0.07 3.55 pair_coeff @atom:473_b048_a048_d048_i048 @atom:473_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:474_b048_a048_d048_i048 @atom:474_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:475_b049_a049_d049_i049 @atom:475_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:476_b049_a049_d049_i049 @atom:476_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:477_b049_a049_d049_i049 @atom:477_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:478_b056_a056_d056_i056 @atom:478_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:479_b048_a048_d048_i048 @atom:479_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:480_b048_a048_d048_i048 @atom:480_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:481_b049_a049_d049_i049 @atom:481_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:482_b049_a049_d049_i049 @atom:482_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:483_b057_a057_d057_i057 @atom:483_b057_a057_d057_i057 0.17 3.25 pair_coeff @atom:484_b084_a084_d084_i084 @atom:484_b084_a084_d084_i084 0.07 3.55 pair_coeff @atom:485_b087_a087_d087_i087 @atom:485_b087_a087_d087_i087 0.07 3.55 pair_coeff @atom:486_b045_a045_d045_i045 @atom:486_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:487_b049_a049_d049_i049 @atom:487_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:488_b049_a049_d049_i049 @atom:488_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:489_b057_a057_d057_i057 @atom:489_b057_a057_d057_i057 0.17 3.25 pair_coeff @atom:490_b061_a061_d061_i061 @atom:490_b061_a061_d061_i061 0.17 3.25 pair_coeff @atom:491_b088_a088_d088_i088 @atom:491_b088_a088_d088_i088 0.07 3.55 pair_coeff @atom:492_b087_a087_d087_i087 @atom:492_b087_a087_d087_i087 0.07 3.55 pair_coeff @atom:493_b084_a084_d084_i084 @atom:493_b084_a084_d084_i084 0.07 3.55 pair_coeff @atom:494_b045_a045_d045_i045 @atom:494_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:495_b049_a049_d049_i049 @atom:495_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:496_b049_a049_d049_i049 @atom:496_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:497_b049_a049_d049_i049 @atom:497_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:498_b057_a057_d057_i057 @atom:498_b057_a057_d057_i057 0.17 3.25 pair_coeff @atom:499_b082_a082_d082_i082 @atom:499_b082_a082_d082_i082 0.07 3.55 pair_coeff @atom:500_b061_a061_d061_i061 @atom:500_b061_a061_d061_i061 0.17 3.25 pair_coeff @atom:501_b083_a083_d083_i083 @atom:501_b083_a083_d083_i083 0.07 3.55 pair_coeff @atom:502_b084_a084_d084_i084 @atom:502_b084_a084_d084_i084 0.07 3.55 pair_coeff @atom:503_b045_a045_d045_i045 @atom:503_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:504_b049_a049_d049_i049 @atom:504_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:505_b049_a049_d049_i049 @atom:505_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:506_b049_a049_d049_i049 @atom:506_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:507_b020_a020_d020_i020 @atom:507_b020_a020_d020_i020 0.14 2.9 pair_coeff @atom:508_b084_a084_d084_i084 @atom:508_b084_a084_d084_i084 0.07 3.55 pair_coeff @atom:509_b087_a087_d087_i087 @atom:509_b087_a087_d087_i087 0.076 3.55 pair_coeff @atom:510_b049_a049_d049_i049 @atom:510_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:511_b049_a049_d049_i049 @atom:511_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:512_b020_a020_d020_i020 @atom:512_b020_a020_d020_i020 0.14 2.9 pair_coeff @atom:513_b082_a082_d082_i082 @atom:513_b082_a082_d082_i082 0.07 3.55 pair_coeff @atom:514_b061_a061_d061_i061 @atom:514_b061_a061_d061_i061 0.17 3.25 pair_coeff @atom:515_b083_a083_d083_i083 @atom:515_b083_a083_d083_i083 0.07 3.55 pair_coeff @atom:516_b084_a084_d084_i084 @atom:516_b084_a084_d084_i084 0.07 3.55 pair_coeff @atom:517_b049_a049_d049_i049 @atom:517_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:518_b049_a049_d049_i049 @atom:518_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:519_b049_a049_d049_i049 @atom:519_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:520_b020_a020_d020_i020 @atom:520_b020_a020_d020_i020 0.14 2.9 pair_coeff @atom:521_b061_a061_d061_i061 @atom:521_b061_a061_d061_i061 0.17 3.25 pair_coeff @atom:522_b088_a088_d088_i088 @atom:522_b088_a088_d088_i088 0.07 3.55 pair_coeff @atom:523_b087_a087_d087_i087 @atom:523_b087_a087_d087_i087 0.07 3.55 pair_coeff @atom:524_b084_a084_d084_i084 @atom:524_b084_a084_d084_i084 0.07 3.55 pair_coeff @atom:525_b049_a049_d049_i049 @atom:525_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:526_b049_a049_d049_i049 @atom:526_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:527_b049_a049_d049_i049 @atom:527_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:528_b057_a057_d057_i057 @atom:528_b057_a057_d057_i057 0.17 3.25 pair_coeff @atom:529_b084_a084_d084_i084 @atom:529_b084_a084_d084_i084 0.07 3.55 pair_coeff @atom:530_b087_a087_d087_i087 @atom:530_b087_a087_d087_i087 0.07 3.55 pair_coeff @atom:531_b048_a048_d048_i048 @atom:531_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:532_b048_a048_d048_i048 @atom:532_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:533_b048_a048_d048_i048 @atom:533_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:534_b048_a048_d048_i048 @atom:534_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:535_b081_a081_d081_i081 @atom:535_b081_a081_d081_i081 0.07 3.55 pair_coeff @atom:536_b060_a060_d060_i060 @atom:536_b060_a060_d060_i060 0.07 3.55 pair_coeff @atom:537_b045_a045_d045_i045 @atom:537_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:538_b049_a049_d049_i049 @atom:538_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:539_b049_a049_d049_i049 @atom:539_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:540_b049_a049_d049_i049 @atom:540_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:541_b049_a049_d049_i049 @atom:541_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:542_b049_a049_d049_i049 @atom:542_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:543_b049_a049_d049_i049 @atom:543_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:544_b056_a056_d056_i056 @atom:544_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:545_b048_a048_d048_i048 @atom:545_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:546_b048_a048_d048_i048 @atom:546_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:547_b048_a048_d048_i048 @atom:547_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:548_b048_a048_d048_i048 @atom:548_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:549_b048_a048_d048_i048 @atom:549_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:550_b048_a048_d048_i048 @atom:550_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:551_b048_a048_d048_i048 @atom:551_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:552_b048_a048_d048_i048 @atom:552_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:553_b048_a048_d048_i048 @atom:553_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:554_b049_a049_d049_i049 @atom:554_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:555_b049_a049_d049_i049 @atom:555_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:556_b049_a049_d049_i049 @atom:556_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:557_b049_a049_d049_i049 @atom:557_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:558_b049_a049_d049_i049 @atom:558_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:559_b049_a049_d049_i049 @atom:559_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:560_b049_a049_d049_i049 @atom:560_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:561_b056_a056_d056_i056 @atom:561_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:562_b059_a059_d059_i059 @atom:562_b059_a059_d059_i059 0.07 3.55 pair_coeff @atom:563_b056_a056_d056_i056 @atom:563_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:564_b060_a060_d060_i060 @atom:564_b060_a060_d060_i060 0.07 3.55 pair_coeff @atom:565_b060_a060_d060_i060 @atom:565_b060_a060_d060_i060 0.07 3.55 pair_coeff @atom:566_b048_a048_d048_i048 @atom:566_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:567_b061_a061_d061_i061 @atom:567_b061_a061_d061_i061 0.17 3.25 pair_coeff @atom:568_b062_a062_d062_i062 @atom:568_b062_a062_d062_i062 0.07 3.55 pair_coeff @atom:569_b057_a057_d057_i057 @atom:569_b057_a057_d057_i057 0.17 3.25 pair_coeff @atom:570_b049_a049_d049_i049 @atom:570_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:571_b049_a049_d049_i049 @atom:571_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:572_b049_a049_d049_i049 @atom:572_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:573_b045_a045_d045_i045 @atom:573_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:574_b016_a016_d016_i016 @atom:574_b016_a016_d016_i016 0.25 3.55 pair_coeff @atom:575_b082_a082_d082_i082 @atom:575_b082_a082_d082_i082 0.07 3.55 pair_coeff @atom:576_b061_a061_d061_i061 @atom:576_b061_a061_d061_i061 0.17 3.25 pair_coeff @atom:577_b083_a083_d083_i083 @atom:577_b083_a083_d083_i083 0.07 3.55 pair_coeff @atom:578_b084_a084_d084_i084 @atom:578_b084_a084_d084_i084 0.07 3.55 pair_coeff @atom:579_b049_a049_d049_i049 @atom:579_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:580_b049_a049_d049_i049 @atom:580_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:581_b049_a049_d049_i049 @atom:581_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:582_b056_a056_d056_i056 @atom:582_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:583_b059_a059_d059_i059 @atom:583_b059_a059_d059_i059 0.07 3.55 pair_coeff @atom:584_b049_a049_d049_i049 @atom:584_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:585_b048_a048_d048_i048 @atom:585_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:586_b013_a013_d013_i013 @atom:586_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:587_b056_a056_d056_i056 @atom:587_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:588_b048_a048_d048_i048 @atom:588_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:589_b048_a048_d048_i048 @atom:589_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:590_b048_a048_d048_i048 @atom:590_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:591_b048_a048_d048_i048 @atom:591_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:592_b048_a048_d048_i048 @atom:592_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:593_b048_a048_d048_i048 @atom:593_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:594_b049_a049_d049_i049 @atom:594_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:595_b049_a049_d049_i049 @atom:595_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:596_b049_a049_d049_i049 @atom:596_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:597_b049_a049_d049_i049 @atom:597_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:598_b057_a057_d057_i057 @atom:598_b057_a057_d057_i057 0.17 3.25 pair_coeff @atom:599_b082_a082_d082_i082 @atom:599_b082_a082_d082_i082 0.07 3.55 pair_coeff @atom:600_b061_a061_d061_i061 @atom:600_b061_a061_d061_i061 0.17 3.25 pair_coeff @atom:601_b083_a083_d083_i083 @atom:601_b083_a083_d083_i083 0.07 3.55 pair_coeff @atom:602_b084_a084_d084_i084 @atom:602_b084_a084_d084_i084 0.07 3.55 pair_coeff @atom:603_b013_a013_d013_i013 @atom:603_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:604_b049_a049_d049_i049 @atom:604_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:605_b049_a049_d049_i049 @atom:605_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:606_b049_a049_d049_i049 @atom:606_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:607_b046_a046_d046_i046 @atom:607_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:608_b013_a013_d013_i013 @atom:608_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:609_b013_a013_d013_i013 @atom:609_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:610_b013_a013_d013_i013 @atom:610_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:611_b013_a013_d013_i013 @atom:611_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:612_b013_a013_d013_i013 @atom:612_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:613_b013_a013_d013_i013 @atom:613_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:614_b013_a013_d013_i013 @atom:614_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:615_b013_a013_d013_i013 @atom:615_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:616_b013_a013_d013_i013 @atom:616_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:617_b013_a013_d013_i013 @atom:617_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:618_b013_a013_d013_i013 @atom:618_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:619_b013_a013_d013_i013 @atom:619_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:620_b013_a013_d013_i013 @atom:620_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:621_b013_a013_d013_i013 @atom:621_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:622_b013_a013_d013_i013 @atom:622_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:623_b015_a015_d015_i015 @atom:623_b015_a015_d015_i015 0.25 3.55 pair_coeff @atom:624_b017_a017_d017_i017 @atom:624_b017_a017_d017_i017 0.0 0.0 pair_coeff @atom:625_b048_a048_d048_i048 @atom:625_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:626_b089_a089_d089_i089 @atom:626_b089_a089_d089_i089 0.105 3.75 pair_coeff @atom:627_b090_a090_d090_i090 @atom:627_b090_a090_d090_i090 0.17 3.25 pair_coeff @atom:628_b091_a091_d091_i091 @atom:628_b091_a091_d091_i091 0.066 3.5 pair_coeff @atom:629_b091_a091_d091_i091 @atom:629_b091_a091_d091_i091 0.066 3.5 pair_coeff @atom:630_b013_a013_d013_i013 @atom:630_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:631_b086_a086_d086_i086 @atom:631_b086_a086_d086_i086 0.07 3.55 pair_coeff @atom:632_b086_a086_d086_i086 @atom:632_b086_a086_d086_i086 0.07 3.55 pair_coeff @atom:633_b086_a086_d086_i086 @atom:633_b086_a086_d086_i086 0.07 3.55 pair_coeff @atom:634_b086_a086_d086_i086 @atom:634_b086_a086_d086_i086 0.07 3.55 pair_coeff @atom:635_b086_a086_d086_i086 @atom:635_b086_a086_d086_i086 0.07 3.55 pair_coeff @atom:636_b086_a086_d086_i086 @atom:636_b086_a086_d086_i086 0.07 3.55 pair_coeff @atom:637_b016_a016_d016_i016 @atom:637_b016_a016_d016_i016 0.25 3.55 pair_coeff @atom:638_b092_a092_d092_i092 @atom:638_b092_a092_d092_i092 0.054 3.473 pair_coeff @atom:639_b093_a093_d093_i093 @atom:639_b093_a093_d093_i093 0.05 3.3 pair_coeff @atom:640_b094_a094_d094_i094 @atom:640_b094_a094_d094_i094 0.05 3.3 pair_coeff @atom:641_b095_a095_d095_i095 @atom:641_b095_a095_d095_i095 0.076 3.55 pair_coeff @atom:642_b013_a013_d013_i013 @atom:642_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:643_b046_a046_d046_i046 @atom:643_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:644_b096_a096_d096_i096 @atom:644_b096_a096_d096_i096 0.06 3.75 pair_coeff @atom:645_b097_a097_d097_i097 @atom:645_b097_a097_d097_i097 0.054 3.473 pair_coeff @atom:646_b098_a098_d098_i098 @atom:646_b098_a098_d098_i098 0.05 3.3 pair_coeff @atom:647_b099_a099_d099_i099 @atom:647_b099_a099_d099_i099 0.05 3.3 pair_coeff @atom:648_b100_a100_d100_i100 @atom:648_b100_a100_d100_i100 0.04 2.95 pair_coeff @atom:649_b047_a047_d047_i047 @atom:649_b047_a047_d047_i047 0.076 3.55 pair_coeff @atom:650_b021_a021_d021_i021 @atom:650_b021_a021_d021_i021 0.3 3.4 pair_coeff @atom:651_b046_a046_d046_i046 @atom:651_b046_a046_d046_i046 0.03 2.42 pair_coeff @atom:652_b091_a091_d091_i091 @atom:652_b091_a091_d091_i091 0.066 3.5 pair_coeff @atom:653_b091_a091_d091_i091 @atom:653_b091_a091_d091_i091 0.066 3.5 pair_coeff @atom:654_b091_a091_d091_i091 @atom:654_b091_a091_d091_i091 0.066 3.5 pair_coeff @atom:655_b048_a048_d048_i048 @atom:655_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:656_b049_a049_d049_i049 @atom:656_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:657_b048_a048_d048_i048 @atom:657_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:658_b049_a049_d049_i049 @atom:658_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:659_b048_a048_d048_i048 @atom:659_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:660_b001_a001_d001_i001 @atom:660_b001_a001_d001_i001 0.061 2.85 pair_coeff @atom:661_b048_a048_d048_i048 @atom:661_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:662_b001_a001_d001_i001 @atom:662_b001_a001_d001_i001 0.061 2.85 pair_coeff @atom:663_b065_a065_d065_i065 @atom:663_b065_a065_d065_i065 0.47 3.47 pair_coeff @atom:664_b002_a002_d002_i002 @atom:664_b002_a002_d002_i002 0.118 3.905 pair_coeff @atom:665_b048_a048_d048_i048 @atom:665_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:666_b013_a013_d013_i013 @atom:666_b013_a013_d013_i013 0.062 3.25 pair_coeff @atom:667_b001_a001_d001_i001 @atom:667_b001_a001_d001_i001 0.061 2.94 pair_coeff @atom:668_b048_a048_d048_i048 @atom:668_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:669_b001_a001_d001_i001 @atom:669_b001_a001_d001_i001 0.061 2.85 pair_coeff @atom:670_b048_a048_d048_i048 @atom:670_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:671_b065_a065_d065_i065 @atom:671_b065_a065_d065_i065 0.47 3.47 pair_coeff @atom:672_b048_a048_d048_i048 @atom:672_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:673_b066_a066_d066_i066 @atom:673_b066_a066_d066_i066 0.6 3.75 pair_coeff @atom:674_b091_a091_d091_i091 @atom:674_b091_a091_d091_i091 0.066 3.5 pair_coeff @atom:675_b015_a015_d015_i015 @atom:675_b015_a015_d015_i015 0.25 3.55 pair_coeff @atom:676_b048_a048_d048_i048 @atom:676_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:677_b048_a048_d048_i048 @atom:677_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:678_b048_a048_d048_i048 @atom:678_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:679_b048_a048_d048_i048 @atom:679_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:680_b048_a048_d048_i048 @atom:680_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:681_b049_a049_d049_i049 @atom:681_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:682_b049_a049_d049_i049 @atom:682_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:683_b048_a048_d048_i048 @atom:683_b048_a048_d048_i048 0.05 3.55 pair_coeff @atom:684_b055_a055_d055_i055 @atom:684_b055_a055_d055_i055 0.17 3.25 pair_coeff @atom:685_b045_a045_d045_i045 @atom:685_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:686_b045_a045_d045_i045 @atom:686_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:687_b049_a049_d049_i049 @atom:687_b049_a049_d049_i049 0.03 2.42 pair_coeff @atom:688_b013_a013_d013_i013 @atom:688_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:689_b013_a013_d013_i013 @atom:689_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:690_b101_a101_d101_i101 @atom:690_b101_a101_d101_i101 0.17 3.25 pair_coeff @atom:691_b056_a056_d056_i056 @atom:691_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:692_b101_a101_d101_i101 @atom:692_b101_a101_d101_i101 0.17 3.25 pair_coeff @atom:693_b048_a048_d048_i048 @atom:693_b048_a048_d048_i048 0.05 3.55 pair_coeff @atom:694_b018_a018_d018_i018 @atom:694_b018_a018_d018_i018 0.17 3.2 pair_coeff @atom:695_b019_a019_d019_i019 @atom:695_b019_a019_d019_i019 0.066 3.3 pair_coeff @atom:696_b013_a013_d013_i013 @atom:696_b013_a013_d013_i013 0.066 3.3 pair_coeff @atom:697_b013_a013_d013_i013 @atom:697_b013_a013_d013_i013 0.066 3.3 pair_coeff @atom:698_b013_a013_d013_i013 @atom:698_b013_a013_d013_i013 0.066 3.3 pair_coeff @atom:699_b013_a013_d013_i013 @atom:699_b013_a013_d013_i013 0.066 3.3 pair_coeff @atom:700_b046_a046_d046_i046 @atom:700_b046_a046_d046_i046 0.015 2.5 pair_coeff @atom:701_b102_a102_d102_i102 @atom:701_b102_a102_d102_i102 0.12 3.25 pair_coeff @atom:702_b103_a103_d103_i103 @atom:702_b103_a103_d103_i103 0.17 2.96 pair_coeff @atom:703_b013_a013_d013_i013 @atom:703_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:704_b046_a046_d046_i046 @atom:704_b046_a046_d046_i046 0.015 2.5 pair_coeff @atom:705_b013_a013_d013_i013 @atom:705_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:706_b013_a013_d013_i013 @atom:706_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:707_b013_a013_d013_i013 @atom:707_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:708_b102_a102_d102_i102 @atom:708_b102_a102_d102_i102 0.12 3.25 pair_coeff @atom:709_b048_a048_d048_i048 @atom:709_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:710_b013_a013_d013_i013 @atom:710_b013_a013_d013_i013 0.066 3.3 pair_coeff @atom:711_b056_a056_d056_i056 @atom:711_b056_a056_d056_i056 0.17 3.25 pair_coeff @atom:712_b004_a004_d004_i004 @atom:712_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:713_b003_a003_d003_i003 @atom:713_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:714_b020_a020_d020_i020 @atom:714_b020_a020_d020_i020 0.17 3.0 pair_coeff @atom:715_b013_a013_d013_i013 @atom:715_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:716_b013_a013_d013_i013 @atom:716_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:717_b013_a013_d013_i013 @atom:717_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:718_b046_a046_d046_i046 @atom:718_b046_a046_d046_i046 0.015 2.42 pair_coeff @atom:719_b046_a046_d046_i046 @atom:719_b046_a046_d046_i046 0.015 2.42 pair_coeff @atom:720_b046_a046_d046_i046 @atom:720_b046_a046_d046_i046 0.015 2.42 pair_coeff @atom:721_b020_a020_d020_i020 @atom:721_b020_a020_d020_i020 0.14 2.9 pair_coeff @atom:722_b104_a104_d104_i104 @atom:722_b104_a104_d104_i104 0.2 3.74 pair_coeff @atom:723_b013_a013_d013_i013 @atom:723_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:724_b013_a013_d013_i013 @atom:724_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:725_b046_a046_d046_i046 @atom:725_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:726_b064_a064_d064_i064 @atom:726_b064_a064_d064_i064 0.2 3.74 pair_coeff @atom:727_b001_a001_d001_i001 @atom:727_b001_a001_d001_i001 0.061 3.1181 pair_coeff @atom:728_b024_a024_d024_i024 @atom:728_b024_a024_d024_i024 0.17 3.15 pair_coeff @atom:729_b004_a004_d004_i004 @atom:729_b004_a004_d004_i004 0.21 2.86 pair_coeff @atom:730_b044_a044_d044_i044 @atom:730_b044_a044_d044_i044 0.17 3.3 pair_coeff @atom:731_b044_a044_d044_i044 @atom:731_b044_a044_d044_i044 0.17 3.3 pair_coeff @atom:732_b044_a044_d044_i044 @atom:732_b044_a044_d044_i044 0.17 3.3 pair_coeff @atom:733_b013_a013_d013_i013 @atom:733_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:734_b013_a013_d013_i013 @atom:734_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:735_b013_a013_d013_i013 @atom:735_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:736_b013_a013_d013_i013 @atom:736_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:737_b013_a013_d013_i013 @atom:737_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:738_b013_a013_d013_i013 @atom:738_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:739_b045_a045_d045_i045 @atom:739_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:740_b045_a045_d045_i045 @atom:740_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:741_b046_a046_d046_i046 @atom:741_b046_a046_d046_i046 0.015 2.5 pair_coeff @atom:742_b013_a013_d013_i013 @atom:742_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:743_b013_a013_d013_i013 @atom:743_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:744_b013_a013_d013_i013 @atom:744_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:745_b013_a013_d013_i013 @atom:745_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:746_b048_a048_d048_i048 @atom:746_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:747_b048_a048_d048_i048 @atom:747_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:748_b048_a048_d048_i048 @atom:748_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:749_b013_a013_d013_i013 @atom:749_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:750_b013_a013_d013_i013 @atom:750_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:751_b013_a013_d013_i013 @atom:751_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:752_b013_a013_d013_i013 @atom:752_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:753_b013_a013_d013_i013 @atom:753_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:754_b013_a013_d013_i013 @atom:754_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:755_b019_a019_d019_i019 @atom:755_b019_a019_d019_i019 0.086 3.3 pair_coeff @atom:756_b046_a046_d046_i046 @atom:756_b046_a046_d046_i046 0.015 2.42 pair_coeff @atom:757_b019_a019_d019_i019 @atom:757_b019_a019_d019_i019 0.21 3.3 pair_coeff @atom:758_b019_a019_d019_i019 @atom:758_b019_a019_d019_i019 0.135 3.3 pair_coeff @atom:759_b019_a019_d019_i019 @atom:759_b019_a019_d019_i019 0.1 3.3 pair_coeff @atom:760_b046_a046_d046_i046 @atom:760_b046_a046_d046_i046 0.015 2.5 pair_coeff @atom:761_b051_a051_d051_i051 @atom:761_b051_a051_d051_i051 0.066 3.5 pair_coeff @atom:762_b051_a051_d051_i051 @atom:762_b051_a051_d051_i051 0.066 3.5 pair_coeff @atom:763_b051_a051_d051_i051 @atom:763_b051_a051_d051_i051 0.066 3.5 pair_coeff @atom:764_b005_a005_d005_i005 @atom:764_b005_a005_d005_i005 0.17 3.12 pair_coeff @atom:765_b007_a007_d007_i007 @atom:765_b007_a007_d007_i007 0.0 0.0 pair_coeff @atom:766_b105_a105_d105_i105 @atom:766_b105_a105_d105_i105 0.17 3.25 pair_coeff @atom:767_b105_a105_d105_i105 @atom:767_b105_a105_d105_i105 0.17 3.25 pair_coeff @atom:768_b105_a105_d105_i105 @atom:768_b105_a105_d105_i105 0.17 3.25 pair_coeff @atom:769_b019_a019_d019_i019 @atom:769_b019_a019_d019_i019 0.21 3.3 pair_coeff @atom:770_b053_a053_d053_i053 @atom:770_b053_a053_d053_i053 0.17 3.25 pair_coeff @atom:771_b054_a054_d054_i054 @atom:771_b054_a054_d054_i054 0.0 0.0 pair_coeff @atom:772_b013_a013_d013_i013 @atom:772_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:773_b013_a013_d013_i013 @atom:773_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:774_b013_a013_d013_i013 @atom:774_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:775_b013_a013_d013_i013 @atom:775_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:776_b084_a084_d084_i084 @atom:776_b084_a084_d084_i084 0.07 3.55 pair_coeff @atom:777_b087_a087_d087_i087 @atom:777_b087_a087_d087_i087 0.076 3.55 pair_coeff @atom:778_b086_a086_d086_i086 @atom:778_b086_a086_d086_i086 0.07 3.55 pair_coeff @atom:779_b086_a086_d086_i086 @atom:779_b086_a086_d086_i086 0.07 3.55 pair_coeff @atom:780_b046_a046_d046_i046 @atom:780_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:781_b013_a013_d013_i013 @atom:781_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:782_b003_a003_d003_i003 @atom:782_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:783_b053_a053_d053_i053 @atom:783_b053_a053_d053_i053 0.17 3.25 pair_coeff @atom:784_b052_a052_d052_i052 @atom:784_b052_a052_d052_i052 0.21 2.96 pair_coeff @atom:785_b054_a054_d054_i054 @atom:785_b054_a054_d054_i054 0.0 0.0 pair_coeff @atom:786_b001_a001_d001_i001 @atom:786_b001_a001_d001_i001 0.061 2.94 pair_coeff @atom:787_b013_a013_d013_i013 @atom:787_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:788_b046_a046_d046_i046 @atom:788_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:789_b013_a013_d013_i013 @atom:789_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:790_b013_a013_d013_i013 @atom:790_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:791_b013_a013_d013_i013 @atom:791_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:792_b013_a013_d013_i013 @atom:792_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:793_b013_a013_d013_i013 @atom:793_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:794_b013_a013_d013_i013 @atom:794_b013_a013_d013_i013 0.097 3.5 pair_coeff @atom:795_b001_a001_d001_i001 @atom:795_b001_a001_d001_i001 0.053 2.95 pair_coeff @atom:796_b013_a013_d013_i013 @atom:796_b013_a013_d013_i013 0.062 3.25 pair_coeff @atom:797_b046_a046_d046_i046 @atom:797_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:798_b013_a013_d013_i013 @atom:798_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:799_b013_a013_d013_i013 @atom:799_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:800_b021_a021_d021_i021 @atom:800_b021_a021_d021_i021 0.3 3.4 pair_coeff @atom:801_b013_a013_d013_i013 @atom:801_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:802_b046_a046_d046_i046 @atom:802_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:803_b013_a013_d013_i013 @atom:803_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:804_b013_a013_d013_i013 @atom:804_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:805_b065_a065_d065_i065 @atom:805_b065_a065_d065_i065 0.47 3.47 pair_coeff @atom:806_b013_a013_d013_i013 @atom:806_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:807_b046_a046_d046_i046 @atom:807_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:808_b013_a013_d013_i013 @atom:808_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:809_b013_a013_d013_i013 @atom:809_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:810_b001_a001_d001_i001 @atom:810_b001_a001_d001_i001 0.061 2.94 pair_coeff @atom:811_b021_a021_d021_i021 @atom:811_b021_a021_d021_i021 0.3 3.4 pair_coeff @atom:812_b065_a065_d065_i065 @atom:812_b065_a065_d065_i065 0.47 3.47 pair_coeff @atom:813_b048_a048_d048_i048 @atom:813_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:814_b020_a020_d020_i020 @atom:814_b020_a020_d020_i020 0.14 2.9 pair_coeff @atom:815_b013_a013_d013_i013 @atom:815_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:816_b001_a001_d001_i001 @atom:816_b001_a001_d001_i001 0.06 2.9 pair_coeff @atom:817_b024_a024_d024_i024 @atom:817_b024_a024_d024_i024 0.17 3.25 pair_coeff @atom:818_b048_a048_d048_i048 @atom:818_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:819_b013_a013_d013_i013 @atom:819_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:820_b003_a003_d003_i003 @atom:820_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:821_b003_a003_d003_i003 @atom:821_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:822_b004_a004_d004_i004 @atom:822_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:823_b024_a024_d024_i024 @atom:823_b024_a024_d024_i024 0.17 3.25 pair_coeff @atom:824_b045_a045_d045_i045 @atom:824_b045_a045_d045_i045 0.0 0.0 pair_coeff @atom:825_b005_a005_d005_i005 @atom:825_b005_a005_d005_i005 0.17 3.12 pair_coeff @atom:826_b007_a007_d007_i007 @atom:826_b007_a007_d007_i007 0.0 0.0 pair_coeff @atom:827_b013_a013_d013_i013 @atom:827_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:828_b013_a013_d013_i013 @atom:828_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:829_b086_a086_d086_i086 @atom:829_b086_a086_d086_i086 0.07 3.55 pair_coeff @atom:830_b086_a086_d086_i086 @atom:830_b086_a086_d086_i086 0.07 3.55 pair_coeff @atom:831_b086_a086_d086_i086 @atom:831_b086_a086_d086_i086 0.07 3.55 pair_coeff @atom:832_b086_a086_d086_i086 @atom:832_b086_a086_d086_i086 0.07 3.55 pair_coeff @atom:833_b048_a048_d048_i048 @atom:833_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:834_b106_a106_d106_i106 @atom:834_b106_a106_d106_i106 0.0125 1.96 pair_coeff @atom:835_b013_a013_d013_i013 @atom:835_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:836_b013_a013_d013_i013 @atom:836_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:837_b013_a013_d013_i013 @atom:837_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:838_b066_a066_d066_i066 @atom:838_b066_a066_d066_i066 0.6 3.75 pair_coeff @atom:839_b046_a046_d046_i046 @atom:839_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:840_b024_a024_d024_i024 @atom:840_b024_a024_d024_i024 0.17 3.25 pair_coeff @atom:841_b048_a048_d048_i048 @atom:841_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:842_b048_a048_d048_i048 @atom:842_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:843_b024_a024_d024_i024 @atom:843_b024_a024_d024_i024 0.17 3.25 pair_coeff @atom:844_b048_a048_d048_i048 @atom:844_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:845_b003_a003_d003_i003 @atom:845_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:846_b004_a004_d004_i004 @atom:846_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:847_b107_a107_d107_i107 @atom:847_b107_a107_d107_i107 0.17 3.25 pair_coeff @atom:848_b013_a013_d013_i013 @atom:848_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:849_b013_a013_d013_i013 @atom:849_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:850_b013_a013_d013_i013 @atom:850_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:851_b013_a013_d013_i013 @atom:851_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:852_b046_a046_d046_i046 @atom:852_b046_a046_d046_i046 0.015 2.42 pair_coeff @atom:853_b003_a003_d003_i003 @atom:853_b003_a003_d003_i003 0.105 3.75 pair_coeff @atom:854_b004_a004_d004_i004 @atom:854_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:855_b046_a046_d046_i046 @atom:855_b046_a046_d046_i046 0.015 2.42 pair_coeff @atom:856_b013_a013_d013_i013 @atom:856_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:857_b013_a013_d013_i013 @atom:857_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:858_b013_a013_d013_i013 @atom:858_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:859_b013_a013_d013_i013 @atom:859_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:860_b013_a013_d013_i013 @atom:860_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:861_b013_a013_d013_i013 @atom:861_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:862_b013_a013_d013_i013 @atom:862_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:863_b013_a013_d013_i013 @atom:863_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:864_b013_a013_d013_i013 @atom:864_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:865_b013_a013_d013_i013 @atom:865_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:866_b108_a108_d108_i108 @atom:866_b108_a108_d108_i108 0.1 4.0 pair_coeff @atom:867_b108_a108_d108_i108 @atom:867_b108_a108_d108_i108 0.1 4.0 pair_coeff @atom:868_b108_a108_d108_i108 @atom:868_b108_a108_d108_i108 0.1 4.0 pair_coeff @atom:869_b108_a108_d108_i108 @atom:869_b108_a108_d108_i108 0.1 4.0 pair_coeff @atom:870_b045_a045_d045_i045 @atom:870_b045_a045_d045_i045 0.03 2.5 pair_coeff @atom:871_b013_a013_d013_i013 @atom:871_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:872_b013_a013_d013_i013 @atom:872_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:873_b013_a013_d013_i013 @atom:873_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:874_b013_a013_d013_i013 @atom:874_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:875_b001_a001_d001_i001 @atom:875_b001_a001_d001_i001 0.72 3.08 pair_coeff @atom:876_b021_a021_d021_i021 @atom:876_b021_a021_d021_i021 0.11779 4.18 pair_coeff @atom:877_b065_a065_d065_i065 @atom:877_b065_a065_d065_i065 0.09 4.51 pair_coeff @atom:878_b066_a066_d066_i066 @atom:878_b066_a066_d066_i066 0.07 5.15 pair_coeff @atom:879_b068_a068_d068_i068 @atom:879_b068_a068_d068_i068 0.018279 2.7 pair_coeff @atom:880_b069_a069_d069_i069 @atom:880_b069_a069_d069_i069 0.002772 3.35 pair_coeff @atom:881_b070_a070_d070_i070 @atom:881_b070_a070_d070_i070 0.000328 4.06 pair_coeff @atom:882_b071_a071_d071_i071 @atom:882_b071_a071_d071_i071 0.000171 4.32 pair_coeff @atom:883_b072_a072_d072_i072 @atom:883_b072_a072_d072_i072 8.1e-05 4.82 pair_coeff @atom:884_b073_a073_d073_i073 @atom:884_b073_a073_d073_i073 0.875044 2.91 pair_coeff @atom:885_b074_a074_d074_i074 @atom:885_b074_a074_d074_i074 0.449657 3.47 pair_coeff @atom:886_b075_a075_d075_i075 @atom:886_b075_a075_d075_i075 0.118226 3.82 pair_coeff @atom:887_b076_a076_d076_i076 @atom:887_b076_a076_d076_i076 0.047096 4.18 pair_coeff @atom:888_b013_a013_d013_i013 @atom:888_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:889_b013_a013_d013_i013 @atom:889_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:890_b013_a013_d013_i013 @atom:890_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:891_b013_a013_d013_i013 @atom:891_b013_a013_d013_i013 0.066 3.5 pair_coeff @atom:892_b046_a046_d046_i046 @atom:892_b046_a046_d046_i046 0.03 2.5 pair_coeff @atom:893_b053_a053_d053_i053 @atom:893_b053_a053_d053_i053 0.17 3.25 pair_coeff @atom:894_b048_a048_d048_i048 @atom:894_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:895_b053_a053_d053_i053 @atom:895_b053_a053_d053_i053 0.17 3.25 pair_coeff @atom:896_b048_a048_d048_i048 @atom:896_b048_a048_d048_i048 0.07 3.55 pair_coeff @atom:897_b109_a109_d109_i109 @atom:897_b109_a109_d109_i109 0.076 3.55 pair_coeff @atom:898_b109_a109_d109_i109 @atom:898_b109_a109_d109_i109 0.076 3.55 pair_coeff @atom:899_b046_a046_d046_i046 @atom:899_b046_a046_d046_i046 0.03 2.42 pair_coeff @atom:900_b047_a047_d047_i047 @atom:900_b047_a047_d047_i047 0.086 3.3 pair_coeff @atom:901_b047_a047_d047_i047 @atom:901_b047_a047_d047_i047 0.086 3.3 pair_coeff @atom:902_b047_a047_d047_i047 @atom:902_b047_a047_d047_i047 0.086 3.3 pair_coeff @atom:903_b110_a110_d110_i110 @atom:903_b110_a110_d110_i110 0.086 3.3 pair_coeff @atom:904_b110_a110_d110_i110 @atom:904_b110_a110_d110_i110 0.086 3.3 pair_coeff @atom:905_b004_a004_d004_i004 @atom:905_b004_a004_d004_i004 0.21 2.96 pair_coeff @atom:906_b013_a013_d013_i013 @atom:906_b013_a013_d013_i013 0.066 3.5 } #(end of pair_coeffs) # ------- Bonded Interactions: ------- # http://lammps.sandia.gov/doc/bond_harmonic.html # Syntax: # bond_coeff BondTypeName parameters... write_once("In Settings") { bond_coeff @bond:001_002 367.0 1.38 bond_coeff @bond:001_003 420.0 1.357 bond_coeff @bond:001_013 367.0 1.36 bond_coeff @bond:001_019 450.0 1.279 bond_coeff @bond:001_025 300.0 0.3 bond_coeff @bond:001_047 420.0 1.34 bond_coeff @bond:001_048 420.0 1.354 bond_coeff @bond:001_082 420.0 1.354 bond_coeff @bond:001_083 420.0 1.354 bond_coeff @bond:001_084 420.0 1.354 bond_coeff @bond:001_087 420.0 1.354 bond_coeff @bond:001_088 420.0 1.354 bond_coeff @bond:001_108 461.0 1.57 bond_coeff @bond:002_002 260.0 1.526 bond_coeff @bond:002_003 317.0 1.522 bond_coeff @bond:002_005 386.0 1.425 bond_coeff @bond:002_006 260.0 1.526 bond_coeff @bond:002_010 260.0 1.526 bond_coeff @bond:002_011 317.0 1.5 bond_coeff @bond:002_012 317.0 1.51 bond_coeff @bond:002_013 260.0 1.526 bond_coeff @bond:002_014 317.0 1.5 bond_coeff @bond:002_015 222.0 1.81 bond_coeff @bond:002_016 222.0 1.81 bond_coeff @bond:002_020 320.0 1.425 bond_coeff @bond:002_024 337.0 1.449 bond_coeff @bond:002_044 382.0 1.448 bond_coeff @bond:002_048 317.0 1.51 bond_coeff @bond:002_051 260.0 1.526 bond_coeff @bond:002_053 367.0 1.471 bond_coeff @bond:002_055 337.0 1.463 bond_coeff @bond:002_080 317.0 1.495 bond_coeff @bond:003_003 350.0 1.51 bond_coeff @bond:003_004 570.0 1.229 bond_coeff @bond:003_005 450.0 1.364 bond_coeff @bond:003_006 317.0 1.522 bond_coeff @bond:003_010 317.0 1.522 bond_coeff @bond:003_012 469.0 1.4 bond_coeff @bond:003_013 317.0 1.522 bond_coeff @bond:003_019 400.0 1.444 bond_coeff @bond:003_020 214.0 1.327 bond_coeff @bond:003_021 300.0 1.79 bond_coeff @bond:003_024 490.0 1.335 bond_coeff @bond:003_044 317.0 1.522 bond_coeff @bond:003_046 340.0 1.09 bond_coeff @bond:003_047 410.0 1.444 bond_coeff @bond:003_048 400.0 1.49 bond_coeff @bond:003_050 385.0 1.46 bond_coeff @bond:003_052 656.0 1.25 bond_coeff @bond:003_056 457.0 1.358 bond_coeff @bond:003_057 418.0 1.388 bond_coeff @bond:003_060 447.0 1.419 bond_coeff @bond:003_065 300.0 1.98 bond_coeff @bond:003_084 400.0 1.49 bond_coeff @bond:003_086 385.0 1.46 bond_coeff @bond:003_105 424.0 1.383 bond_coeff @bond:003_107 490.0 1.335 bond_coeff @bond:004_025 553.0 0.3 bond_coeff @bond:004_064 525.0 1.48 bond_coeff @bond:004_089 570.0 1.229 bond_coeff @bond:004_110 700.0 1.171 bond_coeff @bond:005_006 386.0 1.425 bond_coeff @bond:005_007 553.0 0.945 bond_coeff @bond:005_010 386.0 1.425 bond_coeff @bond:005_013 320.0 1.41 bond_coeff @bond:005_020 250.0 1.47 bond_coeff @bond:005_024 400.0 1.38 bond_coeff @bond:005_025 340.0 0.3 bond_coeff @bond:005_044 320.0 1.45 bond_coeff @bond:005_047 450.0 1.37 bond_coeff @bond:005_048 450.0 1.364 bond_coeff @bond:005_051 320.0 1.38 bond_coeff @bond:005_064 230.0 1.61 bond_coeff @bond:005_079 450.0 1.67 bond_coeff @bond:005_106 94.0 1.8 bond_coeff @bond:005_108 374.0 1.64 bond_coeff @bond:006_006 260.0 1.526 bond_coeff @bond:006_010 260.0 1.526 bond_coeff @bond:006_011 317.0 1.5 bond_coeff @bond:006_013 260.0 1.526 bond_coeff @bond:006_014 317.0 1.5 bond_coeff @bond:006_015 222.0 1.81 bond_coeff @bond:006_016 222.0 1.81 bond_coeff @bond:006_020 320.0 1.425 bond_coeff @bond:006_024 337.0 1.449 bond_coeff @bond:006_044 382.0 1.448 bond_coeff @bond:006_047 317.0 1.51 bond_coeff @bond:006_051 260.0 1.526 bond_coeff @bond:006_053 367.0 1.471 bond_coeff @bond:006_055 337.0 1.463 bond_coeff @bond:006_079 222.0 1.81 bond_coeff @bond:006_105 337.0 1.475 bond_coeff @bond:007_020 553.0 0.945 bond_coeff @bond:007_025 340.0 0.1 bond_coeff @bond:009_009 530.0 1.34 bond_coeff @bond:009_011 530.0 1.34 bond_coeff @bond:009_014 530.0 1.34 bond_coeff @bond:010_010 260.0 1.526 bond_coeff @bond:010_011 317.0 1.5 bond_coeff @bond:010_014 317.0 1.5 bond_coeff @bond:010_020 320.0 1.425 bond_coeff @bond:010_024 337.0 1.449 bond_coeff @bond:010_044 382.0 1.448 bond_coeff @bond:010_105 337.0 1.475 bond_coeff @bond:011_011 530.0 1.34 bond_coeff @bond:011_013 317.0 1.5 bond_coeff @bond:011_014 530.0 1.34 bond_coeff @bond:011_079 222.0 1.76 bond_coeff @bond:012_012 469.0 1.4 bond_coeff @bond:012_048 469.0 1.4 bond_coeff @bond:012_060 469.0 1.4 bond_coeff @bond:012_081 469.0 1.4 bond_coeff @bond:013_013 268.0 1.529 bond_coeff @bond:013_014 317.0 1.5 bond_coeff @bond:013_015 222.0 1.81 bond_coeff @bond:013_016 222.0 1.81 bond_coeff @bond:013_018 390.0 1.43 bond_coeff @bond:013_019 390.0 1.47 bond_coeff @bond:013_020 320.0 1.41 bond_coeff @bond:013_021 245.0 1.781 bond_coeff @bond:013_022 340.0 1.79 bond_coeff @bond:013_024 337.0 1.449 bond_coeff @bond:013_025 340.0 0.3 bond_coeff @bond:013_044 382.0 1.448 bond_coeff @bond:013_046 340.0 1.09 bond_coeff @bond:013_047 317.0 1.51 bond_coeff @bond:013_048 317.0 1.51 bond_coeff @bond:013_050 317.0 1.51 bond_coeff @bond:013_051 268.0 1.529 bond_coeff @bond:013_053 367.0 1.471 bond_coeff @bond:013_055 337.0 1.463 bond_coeff @bond:013_056 337.0 1.449 bond_coeff @bond:013_057 337.0 1.475 bond_coeff @bond:013_060 317.0 1.51 bond_coeff @bond:013_064 212.0 1.843 bond_coeff @bond:013_065 245.0 1.945 bond_coeff @bond:013_066 200.0 2.19 bond_coeff @bond:013_079 340.0 1.77 bond_coeff @bond:013_080 317.0 1.495 bond_coeff @bond:013_083 317.0 1.504 bond_coeff @bond:013_084 317.0 1.504 bond_coeff @bond:013_085 317.0 1.504 bond_coeff @bond:013_087 317.0 1.495 bond_coeff @bond:013_090 337.0 1.449 bond_coeff @bond:013_091 280.0 1.51 bond_coeff @bond:013_095 532.8 1.46 bond_coeff @bond:013_101 382.0 1.448 bond_coeff @bond:013_102 375.0 1.49 bond_coeff @bond:013_104 212.0 1.82 bond_coeff @bond:013_105 337.0 1.475 bond_coeff @bond:013_107 337.0 1.449 bond_coeff @bond:013_108 187.0 1.86 bond_coeff @bond:013_109 317.0 1.51 bond_coeff @bond:014_014 530.0 1.34 bond_coeff @bond:015_017 274.0 1.336 bond_coeff @bond:015_048 250.0 1.74 bond_coeff @bond:016_016 166.0 2.038 bond_coeff @bond:016_019 300.0 1.685 bond_coeff @bond:016_024 250.0 1.73 bond_coeff @bond:016_025 340.0 0.5 bond_coeff @bond:016_047 250.0 1.76 bond_coeff @bond:016_048 250.0 1.76 bond_coeff @bond:016_061 250.0 1.73 bond_coeff @bond:016_082 250.0 1.76 bond_coeff @bond:016_084 250.0 1.74 bond_coeff @bond:016_091 222.0 1.81 bond_coeff @bond:016_108 144.0 2.15 bond_coeff @bond:017_025 340.0 0.1 bond_coeff @bond:018_018 550.0 1.12 bond_coeff @bond:018_019 650.0 1.157 bond_coeff @bond:018_048 400.0 1.41 bond_coeff @bond:018_056 550.0 1.24 bond_coeff @bond:019_019 1150.0 1.21 bond_coeff @bond:019_021 330.0 1.637 bond_coeff @bond:019_046 420.0 1.08 bond_coeff @bond:019_047 400.0 1.426 bond_coeff @bond:019_048 400.0 1.451 bond_coeff @bond:019_050 400.0 1.426 bond_coeff @bond:019_065 330.0 1.784 bond_coeff @bond:019_088 400.0 1.451 bond_coeff @bond:019_091 400.0 1.451 bond_coeff @bond:020_020 250.0 1.47 bond_coeff @bond:020_021 200.0 1.69 bond_coeff @bond:020_024 320.0 1.45 bond_coeff @bond:020_025 340.0 0.3 bond_coeff @bond:020_044 320.0 1.45 bond_coeff @bond:020_047 450.0 1.37 bond_coeff @bond:020_048 450.0 1.364 bond_coeff @bond:020_051 320.0 1.38 bond_coeff @bond:020_060 340.0 1.36 bond_coeff @bond:020_061 462.0 1.399 bond_coeff @bond:020_064 230.0 1.61 bond_coeff @bond:020_082 462.0 1.357 bond_coeff @bond:020_084 340.0 1.36 bond_coeff @bond:020_108 374.0 1.64 bond_coeff @bond:021_025 300.0 0.3 bond_coeff @bond:021_047 300.0 1.725 bond_coeff @bond:021_048 300.0 1.725 bond_coeff @bond:021_082 300.0 1.725 bond_coeff @bond:021_083 300.0 1.725 bond_coeff @bond:021_084 300.0 1.725 bond_coeff @bond:021_087 300.0 1.725 bond_coeff @bond:021_088 300.0 1.725 bond_coeff @bond:021_108 223.0 2.02 bond_coeff @bond:022_023 700.0 1.53 bond_coeff @bond:022_025 340.0 0.5 bond_coeff @bond:023_025 340.0 0.3 bond_coeff @bond:023_079 700.0 1.44 bond_coeff @bond:024_025 367.0 0.3 bond_coeff @bond:024_045 434.0 1.01 bond_coeff @bond:024_048 427.0 1.381 bond_coeff @bond:024_059 427.0 1.381 bond_coeff @bond:024_079 434.0 1.67 bond_coeff @bond:024_084 427.0 1.381 bond_coeff @bond:024_088 427.0 1.381 bond_coeff @bond:024_091 337.0 1.449 bond_coeff @bond:024_103 500.0 1.27 bond_coeff @bond:024_106 40.0 2.05 bond_coeff @bond:025_025 340.0 0.3 bond_coeff @bond:025_044 340.0 0.3 bond_coeff @bond:025_045 340.0 0.1 bond_coeff @bond:025_046 340.0 0.3 bond_coeff @bond:025_047 340.0 0.3 bond_coeff @bond:025_048 367.0 0.3 bond_coeff @bond:025_049 340.0 0.3 bond_coeff @bond:025_053 340.0 0.3 bond_coeff @bond:025_056 367.0 0.3 bond_coeff @bond:025_061 367.0 0.3 bond_coeff @bond:025_065 300.0 0.3 bond_coeff @bond:025_103 340.0 0.1 bond_coeff @bond:031_032 600.0 0.9572 bond_coeff @bond:031_033 900.0 0.15 bond_coeff @bond:031_106 40.0 2.05 bond_coeff @bond:034_035 529.6 0.9572 bond_coeff @bond:036_037 600.0 0.9572 bond_coeff @bond:036_038 900.0 0.175 bond_coeff @bond:039_040 600.0 0.9572 bond_coeff @bond:039_041 900.0 0.7 bond_coeff @bond:042_043 600.0 1.0 bond_coeff @bond:044_044 350.0 1.445 bond_coeff @bond:044_045 434.0 1.01 bond_coeff @bond:044_048 481.0 1.34 bond_coeff @bond:044_079 340.0 1.77 bond_coeff @bond:044_091 382.0 1.448 bond_coeff @bond:044_108 266.0 1.74 bond_coeff @bond:045_053 434.0 1.01 bond_coeff @bond:045_055 434.0 1.01 bond_coeff @bond:045_056 434.0 1.01 bond_coeff @bond:045_057 434.0 1.01 bond_coeff @bond:045_101 434.0 1.01 bond_coeff @bond:045_105 434.0 1.01 bond_coeff @bond:045_108 166.0 1.48 bond_coeff @bond:046_047 340.0 1.08 bond_coeff @bond:046_050 340.0 1.08 bond_coeff @bond:046_051 340.0 1.09 bond_coeff @bond:046_080 340.0 1.08 bond_coeff @bond:046_091 340.0 1.088 bond_coeff @bond:046_095 532.8 1.084 bond_coeff @bond:046_108 166.0 1.48 bond_coeff @bond:046_109 340.0 1.08 bond_coeff @bond:047_047 549.0 1.34 bond_coeff @bond:047_048 427.0 1.433 bond_coeff @bond:047_050 549.0 1.34 bond_coeff @bond:047_057 448.0 1.365 bond_coeff @bond:047_058 367.0 1.08 bond_coeff @bond:047_065 300.0 1.9 bond_coeff @bond:047_066 250.0 2.08 bond_coeff @bond:047_086 385.0 1.46 bond_coeff @bond:047_091 317.0 1.51 bond_coeff @bond:047_105 448.0 1.365 bond_coeff @bond:047_110 700.0 1.305 bond_coeff @bond:048_048 469.0 1.4 bond_coeff @bond:048_049 367.0 1.08 bond_coeff @bond:048_050 427.0 1.433 bond_coeff @bond:048_053 400.0 1.45 bond_coeff @bond:048_055 481.0 1.34 bond_coeff @bond:048_056 483.0 1.339 bond_coeff @bond:048_057 427.0 1.381 bond_coeff @bond:048_060 469.0 1.404 bond_coeff @bond:048_061 414.0 1.391 bond_coeff @bond:048_064 220.0 1.78 bond_coeff @bond:048_065 300.0 1.87 bond_coeff @bond:048_066 250.0 2.08 bond_coeff @bond:048_079 340.0 1.77 bond_coeff @bond:048_081 469.0 1.4 bond_coeff @bond:048_084 546.0 1.367 bond_coeff @bond:048_086 469.0 1.4 bond_coeff @bond:048_088 469.0 1.421 bond_coeff @bond:048_091 317.0 1.49 bond_coeff @bond:048_101 382.0 1.385 bond_coeff @bond:048_102 400.0 1.46 bond_coeff @bond:048_109 427.0 1.433 bond_coeff @bond:049_059 367.0 1.08 bond_coeff @bond:049_062 340.0 1.08 bond_coeff @bond:049_082 367.0 1.08 bond_coeff @bond:049_083 367.0 1.08 bond_coeff @bond:049_084 367.0 1.08 bond_coeff @bond:049_085 367.0 1.08 bond_coeff @bond:049_087 367.0 1.08 bond_coeff @bond:049_088 367.0 1.08 bond_coeff @bond:050_050 385.0 1.46 bond_coeff @bond:050_056 457.0 1.29 bond_coeff @bond:050_084 549.0 1.365 bond_coeff @bond:050_109 385.0 1.46 bond_coeff @bond:051_105 337.0 1.475 bond_coeff @bond:052_064 525.0 1.48 bond_coeff @bond:053_054 434.0 1.01 bond_coeff @bond:054_055 434.0 1.01 bond_coeff @bond:055_059 481.0 1.34 bond_coeff @bond:055_082 481.0 1.34 bond_coeff @bond:056_056 500.0 1.32 bond_coeff @bond:056_059 502.0 1.324 bond_coeff @bond:056_060 461.0 1.354 bond_coeff @bond:056_082 461.0 1.354 bond_coeff @bond:056_086 483.0 1.339 bond_coeff @bond:056_103 550.0 1.21 bond_coeff @bond:056_109 457.0 1.29 bond_coeff @bond:057_060 436.0 1.374 bond_coeff @bond:057_061 400.0 1.349 bond_coeff @bond:057_062 440.0 1.371 bond_coeff @bond:057_081 428.0 1.38 bond_coeff @bond:057_082 477.0 1.343 bond_coeff @bond:057_084 427.0 1.381 bond_coeff @bond:057_085 427.0 1.381 bond_coeff @bond:057_086 385.0 1.44 bond_coeff @bond:058_083 367.0 1.08 bond_coeff @bond:058_084 367.0 1.08 bond_coeff @bond:059_063 367.0 1.08 bond_coeff @bond:060_060 520.0 1.37 bond_coeff @bond:060_061 414.0 1.391 bond_coeff @bond:060_080 388.0 1.459 bond_coeff @bond:060_081 447.0 1.419 bond_coeff @bond:060_087 469.0 1.424 bond_coeff @bond:060_105 436.0 1.374 bond_coeff @bond:061_061 400.0 1.28 bond_coeff @bond:061_062 529.0 1.304 bond_coeff @bond:061_082 488.0 1.335 bond_coeff @bond:061_083 410.0 1.394 bond_coeff @bond:061_084 410.0 1.394 bond_coeff @bond:061_088 410.0 1.32 bond_coeff @bond:062_063 367.0 1.08 bond_coeff @bond:062_105 440.0 1.371 bond_coeff @bond:063_082 367.0 1.08 bond_coeff @bond:064_108 108.0 2.25 bond_coeff @bond:065_082 300.0 1.87 bond_coeff @bond:065_083 300.0 1.87 bond_coeff @bond:065_084 300.0 1.87 bond_coeff @bond:065_087 300.0 1.87 bond_coeff @bond:065_088 300.0 1.87 bond_coeff @bond:065_108 151.0 2.19 bond_coeff @bond:066_082 250.0 2.08 bond_coeff @bond:066_083 250.0 2.08 bond_coeff @bond:066_084 250.0 2.08 bond_coeff @bond:066_087 250.0 2.08 bond_coeff @bond:066_088 250.0 2.08 bond_coeff @bond:066_108 108.0 2.44 bond_coeff @bond:077_078 500.0 1.8 bond_coeff @bond:080_084 546.0 1.352 bond_coeff @bond:082_086 385.0 1.46 bond_coeff @bond:082_087 520.0 1.37 bond_coeff @bond:083_084 520.0 1.37 bond_coeff @bond:083_086 385.0 1.46 bond_coeff @bond:084_084 512.0 1.375 bond_coeff @bond:084_086 385.0 1.46 bond_coeff @bond:084_087 546.0 1.367 bond_coeff @bond:084_088 520.0 1.37 bond_coeff @bond:085_085 520.0 1.37 bond_coeff @bond:086_086 385.0 1.46 bond_coeff @bond:086_087 385.0 1.46 bond_coeff @bond:086_088 385.0 1.46 bond_coeff @bond:087_087 469.0 1.424 bond_coeff @bond:087_088 469.0 1.424 bond_coeff @bond:089_090 490.0 1.335 bond_coeff @bond:089_091 317.0 1.522 bond_coeff @bond:090_091 337.0 1.449 bond_coeff @bond:091_091 260.0 1.52 bond_coeff @bond:102_103 550.0 1.225 bond_coeff @bond:108_108 94.0 2.32 bond_coeff @bond:109_109 549.0 1.345 } #(end of bond_coeffs) # Rules for assigning bond types by atom type: # BondTypeName AtomType1 AtomType2 # (* = wildcard) write_once("Data Bonds By Type") { @bond:001_002 @atom:*_b001*_a*_d*_i* @atom:*_b002*_a*_d*_i* @bond:001_003 @atom:*_b001*_a*_d*_i* @atom:*_b003*_a*_d*_i* @bond:001_013 @atom:*_b001*_a*_d*_i* @atom:*_b013*_a*_d*_i* @bond:001_019 @atom:*_b001*_a*_d*_i* @atom:*_b019*_a*_d*_i* @bond:001_025 @atom:*_b001*_a*_d*_i* @atom:*_b025*_a*_d*_i* @bond:001_047 @atom:*_b001*_a*_d*_i* @atom:*_b047*_a*_d*_i* @bond:001_048 @atom:*_b001*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:001_082 @atom:*_b001*_a*_d*_i* @atom:*_b082*_a*_d*_i* @bond:001_083 @atom:*_b001*_a*_d*_i* @atom:*_b083*_a*_d*_i* @bond:001_084 @atom:*_b001*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:001_087 @atom:*_b001*_a*_d*_i* @atom:*_b087*_a*_d*_i* @bond:001_088 @atom:*_b001*_a*_d*_i* @atom:*_b088*_a*_d*_i* @bond:001_108 @atom:*_b001*_a*_d*_i* @atom:*_b108*_a*_d*_i* @bond:002_002 @atom:*_b002*_a*_d*_i* @atom:*_b002*_a*_d*_i* @bond:002_003 @atom:*_b002*_a*_d*_i* @atom:*_b003*_a*_d*_i* @bond:002_005 @atom:*_b002*_a*_d*_i* @atom:*_b005*_a*_d*_i* @bond:002_006 @atom:*_b002*_a*_d*_i* @atom:*_b006*_a*_d*_i* @bond:002_010 @atom:*_b002*_a*_d*_i* @atom:*_b010*_a*_d*_i* @bond:002_011 @atom:*_b002*_a*_d*_i* @atom:*_b011*_a*_d*_i* @bond:002_012 @atom:*_b002*_a*_d*_i* @atom:*_b012*_a*_d*_i* @bond:002_013 @atom:*_b002*_a*_d*_i* @atom:*_b013*_a*_d*_i* @bond:002_014 @atom:*_b002*_a*_d*_i* @atom:*_b014*_a*_d*_i* @bond:002_015 @atom:*_b002*_a*_d*_i* @atom:*_b015*_a*_d*_i* @bond:002_016 @atom:*_b002*_a*_d*_i* @atom:*_b016*_a*_d*_i* @bond:002_020 @atom:*_b002*_a*_d*_i* @atom:*_b020*_a*_d*_i* @bond:002_024 @atom:*_b002*_a*_d*_i* @atom:*_b024*_a*_d*_i* @bond:002_044 @atom:*_b002*_a*_d*_i* @atom:*_b044*_a*_d*_i* @bond:002_048 @atom:*_b002*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:002_051 @atom:*_b002*_a*_d*_i* @atom:*_b051*_a*_d*_i* @bond:002_053 @atom:*_b002*_a*_d*_i* @atom:*_b053*_a*_d*_i* @bond:002_055 @atom:*_b002*_a*_d*_i* @atom:*_b055*_a*_d*_i* @bond:002_080 @atom:*_b002*_a*_d*_i* @atom:*_b080*_a*_d*_i* @bond:003_003 @atom:*_b003*_a*_d*_i* @atom:*_b003*_a*_d*_i* @bond:003_004 @atom:*_b003*_a*_d*_i* @atom:*_b004*_a*_d*_i* @bond:003_005 @atom:*_b003*_a*_d*_i* @atom:*_b005*_a*_d*_i* @bond:003_006 @atom:*_b003*_a*_d*_i* @atom:*_b006*_a*_d*_i* @bond:003_010 @atom:*_b003*_a*_d*_i* @atom:*_b010*_a*_d*_i* @bond:003_012 @atom:*_b003*_a*_d*_i* @atom:*_b012*_a*_d*_i* @bond:003_013 @atom:*_b003*_a*_d*_i* @atom:*_b013*_a*_d*_i* @bond:003_019 @atom:*_b003*_a*_d*_i* @atom:*_b019*_a*_d*_i* @bond:003_020 @atom:*_b003*_a*_d*_i* @atom:*_b020*_a*_d*_i* @bond:003_021 @atom:*_b003*_a*_d*_i* @atom:*_b021*_a*_d*_i* @bond:003_024 @atom:*_b003*_a*_d*_i* @atom:*_b024*_a*_d*_i* @bond:003_044 @atom:*_b003*_a*_d*_i* @atom:*_b044*_a*_d*_i* @bond:003_046 @atom:*_b003*_a*_d*_i* @atom:*_b046*_a*_d*_i* @bond:003_047 @atom:*_b003*_a*_d*_i* @atom:*_b047*_a*_d*_i* @bond:003_048 @atom:*_b003*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:003_050 @atom:*_b003*_a*_d*_i* @atom:*_b050*_a*_d*_i* @bond:003_052 @atom:*_b003*_a*_d*_i* @atom:*_b052*_a*_d*_i* @bond:003_056 @atom:*_b003*_a*_d*_i* @atom:*_b056*_a*_d*_i* @bond:003_057 @atom:*_b003*_a*_d*_i* @atom:*_b057*_a*_d*_i* @bond:003_060 @atom:*_b003*_a*_d*_i* @atom:*_b060*_a*_d*_i* @bond:003_065 @atom:*_b003*_a*_d*_i* @atom:*_b065*_a*_d*_i* @bond:003_084 @atom:*_b003*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:003_086 @atom:*_b003*_a*_d*_i* @atom:*_b086*_a*_d*_i* @bond:003_105 @atom:*_b003*_a*_d*_i* @atom:*_b105*_a*_d*_i* @bond:003_107 @atom:*_b003*_a*_d*_i* @atom:*_b107*_a*_d*_i* @bond:004_025 @atom:*_b004*_a*_d*_i* @atom:*_b025*_a*_d*_i* @bond:004_064 @atom:*_b004*_a*_d*_i* @atom:*_b064*_a*_d*_i* @bond:004_089 @atom:*_b004*_a*_d*_i* @atom:*_b089*_a*_d*_i* @bond:004_110 @atom:*_b004*_a*_d*_i* @atom:*_b110*_a*_d*_i* @bond:005_006 @atom:*_b005*_a*_d*_i* @atom:*_b006*_a*_d*_i* @bond:005_007 @atom:*_b005*_a*_d*_i* @atom:*_b007*_a*_d*_i* @bond:005_010 @atom:*_b005*_a*_d*_i* @atom:*_b010*_a*_d*_i* @bond:005_013 @atom:*_b005*_a*_d*_i* @atom:*_b013*_a*_d*_i* @bond:005_020 @atom:*_b005*_a*_d*_i* @atom:*_b020*_a*_d*_i* @bond:005_024 @atom:*_b005*_a*_d*_i* @atom:*_b024*_a*_d*_i* @bond:005_025 @atom:*_b005*_a*_d*_i* @atom:*_b025*_a*_d*_i* @bond:005_044 @atom:*_b005*_a*_d*_i* @atom:*_b044*_a*_d*_i* @bond:005_047 @atom:*_b005*_a*_d*_i* @atom:*_b047*_a*_d*_i* @bond:005_048 @atom:*_b005*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:005_051 @atom:*_b005*_a*_d*_i* @atom:*_b051*_a*_d*_i* @bond:005_064 @atom:*_b005*_a*_d*_i* @atom:*_b064*_a*_d*_i* @bond:005_079 @atom:*_b005*_a*_d*_i* @atom:*_b079*_a*_d*_i* @bond:005_106 @atom:*_b005*_a*_d*_i* @atom:*_b106*_a*_d*_i* @bond:005_108 @atom:*_b005*_a*_d*_i* @atom:*_b108*_a*_d*_i* @bond:006_006 @atom:*_b006*_a*_d*_i* @atom:*_b006*_a*_d*_i* @bond:006_010 @atom:*_b006*_a*_d*_i* @atom:*_b010*_a*_d*_i* @bond:006_011 @atom:*_b006*_a*_d*_i* @atom:*_b011*_a*_d*_i* @bond:006_013 @atom:*_b006*_a*_d*_i* @atom:*_b013*_a*_d*_i* @bond:006_014 @atom:*_b006*_a*_d*_i* @atom:*_b014*_a*_d*_i* @bond:006_015 @atom:*_b006*_a*_d*_i* @atom:*_b015*_a*_d*_i* @bond:006_016 @atom:*_b006*_a*_d*_i* @atom:*_b016*_a*_d*_i* @bond:006_020 @atom:*_b006*_a*_d*_i* @atom:*_b020*_a*_d*_i* @bond:006_024 @atom:*_b006*_a*_d*_i* @atom:*_b024*_a*_d*_i* @bond:006_044 @atom:*_b006*_a*_d*_i* @atom:*_b044*_a*_d*_i* @bond:006_047 @atom:*_b006*_a*_d*_i* @atom:*_b047*_a*_d*_i* @bond:006_051 @atom:*_b006*_a*_d*_i* @atom:*_b051*_a*_d*_i* @bond:006_053 @atom:*_b006*_a*_d*_i* @atom:*_b053*_a*_d*_i* @bond:006_055 @atom:*_b006*_a*_d*_i* @atom:*_b055*_a*_d*_i* @bond:006_079 @atom:*_b006*_a*_d*_i* @atom:*_b079*_a*_d*_i* @bond:006_105 @atom:*_b006*_a*_d*_i* @atom:*_b105*_a*_d*_i* @bond:007_020 @atom:*_b007*_a*_d*_i* @atom:*_b020*_a*_d*_i* @bond:007_025 @atom:*_b007*_a*_d*_i* @atom:*_b025*_a*_d*_i* @bond:009_009 @atom:*_b009*_a*_d*_i* @atom:*_b009*_a*_d*_i* @bond:009_011 @atom:*_b009*_a*_d*_i* @atom:*_b011*_a*_d*_i* @bond:009_014 @atom:*_b009*_a*_d*_i* @atom:*_b014*_a*_d*_i* @bond:010_010 @atom:*_b010*_a*_d*_i* @atom:*_b010*_a*_d*_i* @bond:010_011 @atom:*_b010*_a*_d*_i* @atom:*_b011*_a*_d*_i* @bond:010_014 @atom:*_b010*_a*_d*_i* @atom:*_b014*_a*_d*_i* @bond:010_020 @atom:*_b010*_a*_d*_i* @atom:*_b020*_a*_d*_i* @bond:010_024 @atom:*_b010*_a*_d*_i* @atom:*_b024*_a*_d*_i* @bond:010_044 @atom:*_b010*_a*_d*_i* @atom:*_b044*_a*_d*_i* @bond:010_105 @atom:*_b010*_a*_d*_i* @atom:*_b105*_a*_d*_i* @bond:011_011 @atom:*_b011*_a*_d*_i* @atom:*_b011*_a*_d*_i* @bond:011_013 @atom:*_b011*_a*_d*_i* @atom:*_b013*_a*_d*_i* @bond:011_014 @atom:*_b011*_a*_d*_i* @atom:*_b014*_a*_d*_i* @bond:011_079 @atom:*_b011*_a*_d*_i* @atom:*_b079*_a*_d*_i* @bond:012_012 @atom:*_b012*_a*_d*_i* @atom:*_b012*_a*_d*_i* @bond:012_048 @atom:*_b012*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:012_060 @atom:*_b012*_a*_d*_i* @atom:*_b060*_a*_d*_i* @bond:012_081 @atom:*_b012*_a*_d*_i* @atom:*_b081*_a*_d*_i* @bond:013_013 @atom:*_b013*_a*_d*_i* @atom:*_b013*_a*_d*_i* @bond:013_014 @atom:*_b013*_a*_d*_i* @atom:*_b014*_a*_d*_i* @bond:013_015 @atom:*_b013*_a*_d*_i* @atom:*_b015*_a*_d*_i* @bond:013_016 @atom:*_b013*_a*_d*_i* @atom:*_b016*_a*_d*_i* @bond:013_018 @atom:*_b013*_a*_d*_i* @atom:*_b018*_a*_d*_i* @bond:013_019 @atom:*_b013*_a*_d*_i* @atom:*_b019*_a*_d*_i* @bond:013_020 @atom:*_b013*_a*_d*_i* @atom:*_b020*_a*_d*_i* @bond:013_021 @atom:*_b013*_a*_d*_i* @atom:*_b021*_a*_d*_i* @bond:013_022 @atom:*_b013*_a*_d*_i* @atom:*_b022*_a*_d*_i* @bond:013_024 @atom:*_b013*_a*_d*_i* @atom:*_b024*_a*_d*_i* @bond:013_025 @atom:*_b013*_a*_d*_i* @atom:*_b025*_a*_d*_i* @bond:013_044 @atom:*_b013*_a*_d*_i* @atom:*_b044*_a*_d*_i* @bond:013_046 @atom:*_b013*_a*_d*_i* @atom:*_b046*_a*_d*_i* @bond:013_047 @atom:*_b013*_a*_d*_i* @atom:*_b047*_a*_d*_i* @bond:013_048 @atom:*_b013*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:013_050 @atom:*_b013*_a*_d*_i* @atom:*_b050*_a*_d*_i* @bond:013_051 @atom:*_b013*_a*_d*_i* @atom:*_b051*_a*_d*_i* @bond:013_053 @atom:*_b013*_a*_d*_i* @atom:*_b053*_a*_d*_i* @bond:013_055 @atom:*_b013*_a*_d*_i* @atom:*_b055*_a*_d*_i* @bond:013_056 @atom:*_b013*_a*_d*_i* @atom:*_b056*_a*_d*_i* @bond:013_057 @atom:*_b013*_a*_d*_i* @atom:*_b057*_a*_d*_i* @bond:013_060 @atom:*_b013*_a*_d*_i* @atom:*_b060*_a*_d*_i* @bond:013_064 @atom:*_b013*_a*_d*_i* @atom:*_b064*_a*_d*_i* @bond:013_065 @atom:*_b013*_a*_d*_i* @atom:*_b065*_a*_d*_i* @bond:013_066 @atom:*_b013*_a*_d*_i* @atom:*_b066*_a*_d*_i* @bond:013_079 @atom:*_b013*_a*_d*_i* @atom:*_b079*_a*_d*_i* @bond:013_080 @atom:*_b013*_a*_d*_i* @atom:*_b080*_a*_d*_i* @bond:013_083 @atom:*_b013*_a*_d*_i* @atom:*_b083*_a*_d*_i* @bond:013_084 @atom:*_b013*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:013_085 @atom:*_b013*_a*_d*_i* @atom:*_b085*_a*_d*_i* @bond:013_087 @atom:*_b013*_a*_d*_i* @atom:*_b087*_a*_d*_i* @bond:013_090 @atom:*_b013*_a*_d*_i* @atom:*_b090*_a*_d*_i* @bond:013_091 @atom:*_b013*_a*_d*_i* @atom:*_b091*_a*_d*_i* @bond:013_095 @atom:*_b013*_a*_d*_i* @atom:*_b095*_a*_d*_i* @bond:013_101 @atom:*_b013*_a*_d*_i* @atom:*_b101*_a*_d*_i* @bond:013_102 @atom:*_b013*_a*_d*_i* @atom:*_b102*_a*_d*_i* @bond:013_104 @atom:*_b013*_a*_d*_i* @atom:*_b104*_a*_d*_i* @bond:013_105 @atom:*_b013*_a*_d*_i* @atom:*_b105*_a*_d*_i* @bond:013_107 @atom:*_b013*_a*_d*_i* @atom:*_b107*_a*_d*_i* @bond:013_108 @atom:*_b013*_a*_d*_i* @atom:*_b108*_a*_d*_i* @bond:013_109 @atom:*_b013*_a*_d*_i* @atom:*_b109*_a*_d*_i* @bond:014_014 @atom:*_b014*_a*_d*_i* @atom:*_b014*_a*_d*_i* @bond:015_017 @atom:*_b015*_a*_d*_i* @atom:*_b017*_a*_d*_i* @bond:015_048 @atom:*_b015*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:016_016 @atom:*_b016*_a*_d*_i* @atom:*_b016*_a*_d*_i* @bond:016_019 @atom:*_b016*_a*_d*_i* @atom:*_b019*_a*_d*_i* @bond:016_024 @atom:*_b016*_a*_d*_i* @atom:*_b024*_a*_d*_i* @bond:016_025 @atom:*_b016*_a*_d*_i* @atom:*_b025*_a*_d*_i* @bond:016_047 @atom:*_b016*_a*_d*_i* @atom:*_b047*_a*_d*_i* @bond:016_048 @atom:*_b016*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:016_061 @atom:*_b016*_a*_d*_i* @atom:*_b061*_a*_d*_i* @bond:016_082 @atom:*_b016*_a*_d*_i* @atom:*_b082*_a*_d*_i* @bond:016_084 @atom:*_b016*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:016_091 @atom:*_b016*_a*_d*_i* @atom:*_b091*_a*_d*_i* @bond:016_108 @atom:*_b016*_a*_d*_i* @atom:*_b108*_a*_d*_i* @bond:017_025 @atom:*_b017*_a*_d*_i* @atom:*_b025*_a*_d*_i* @bond:018_018 @atom:*_b018*_a*_d*_i* @atom:*_b018*_a*_d*_i* @bond:018_019 @atom:*_b018*_a*_d*_i* @atom:*_b019*_a*_d*_i* @bond:018_048 @atom:*_b018*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:018_056 @atom:*_b018*_a*_d*_i* @atom:*_b056*_a*_d*_i* @bond:019_019 @atom:*_b019*_a*_d*_i* @atom:*_b019*_a*_d*_i* @bond:019_021 @atom:*_b019*_a*_d*_i* @atom:*_b021*_a*_d*_i* @bond:019_046 @atom:*_b019*_a*_d*_i* @atom:*_b046*_a*_d*_i* @bond:019_047 @atom:*_b019*_a*_d*_i* @atom:*_b047*_a*_d*_i* @bond:019_048 @atom:*_b019*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:019_050 @atom:*_b019*_a*_d*_i* @atom:*_b050*_a*_d*_i* @bond:019_065 @atom:*_b019*_a*_d*_i* @atom:*_b065*_a*_d*_i* @bond:019_088 @atom:*_b019*_a*_d*_i* @atom:*_b088*_a*_d*_i* @bond:019_091 @atom:*_b019*_a*_d*_i* @atom:*_b091*_a*_d*_i* @bond:020_020 @atom:*_b020*_a*_d*_i* @atom:*_b020*_a*_d*_i* @bond:020_021 @atom:*_b020*_a*_d*_i* @atom:*_b021*_a*_d*_i* @bond:020_024 @atom:*_b020*_a*_d*_i* @atom:*_b024*_a*_d*_i* @bond:020_025 @atom:*_b020*_a*_d*_i* @atom:*_b025*_a*_d*_i* @bond:020_044 @atom:*_b020*_a*_d*_i* @atom:*_b044*_a*_d*_i* @bond:020_047 @atom:*_b020*_a*_d*_i* @atom:*_b047*_a*_d*_i* @bond:020_048 @atom:*_b020*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:020_051 @atom:*_b020*_a*_d*_i* @atom:*_b051*_a*_d*_i* @bond:020_060 @atom:*_b020*_a*_d*_i* @atom:*_b060*_a*_d*_i* @bond:020_061 @atom:*_b020*_a*_d*_i* @atom:*_b061*_a*_d*_i* @bond:020_064 @atom:*_b020*_a*_d*_i* @atom:*_b064*_a*_d*_i* @bond:020_082 @atom:*_b020*_a*_d*_i* @atom:*_b082*_a*_d*_i* @bond:020_084 @atom:*_b020*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:020_108 @atom:*_b020*_a*_d*_i* @atom:*_b108*_a*_d*_i* @bond:021_025 @atom:*_b021*_a*_d*_i* @atom:*_b025*_a*_d*_i* @bond:021_047 @atom:*_b021*_a*_d*_i* @atom:*_b047*_a*_d*_i* @bond:021_048 @atom:*_b021*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:021_082 @atom:*_b021*_a*_d*_i* @atom:*_b082*_a*_d*_i* @bond:021_083 @atom:*_b021*_a*_d*_i* @atom:*_b083*_a*_d*_i* @bond:021_084 @atom:*_b021*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:021_087 @atom:*_b021*_a*_d*_i* @atom:*_b087*_a*_d*_i* @bond:021_088 @atom:*_b021*_a*_d*_i* @atom:*_b088*_a*_d*_i* @bond:021_108 @atom:*_b021*_a*_d*_i* @atom:*_b108*_a*_d*_i* @bond:022_023 @atom:*_b022*_a*_d*_i* @atom:*_b023*_a*_d*_i* @bond:022_025 @atom:*_b022*_a*_d*_i* @atom:*_b025*_a*_d*_i* @bond:023_025 @atom:*_b023*_a*_d*_i* @atom:*_b025*_a*_d*_i* @bond:023_079 @atom:*_b023*_a*_d*_i* @atom:*_b079*_a*_d*_i* @bond:024_025 @atom:*_b024*_a*_d*_i* @atom:*_b025*_a*_d*_i* @bond:024_045 @atom:*_b024*_a*_d*_i* @atom:*_b045*_a*_d*_i* @bond:024_048 @atom:*_b024*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:024_059 @atom:*_b024*_a*_d*_i* @atom:*_b059*_a*_d*_i* @bond:024_079 @atom:*_b024*_a*_d*_i* @atom:*_b079*_a*_d*_i* @bond:024_084 @atom:*_b024*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:024_088 @atom:*_b024*_a*_d*_i* @atom:*_b088*_a*_d*_i* @bond:024_091 @atom:*_b024*_a*_d*_i* @atom:*_b091*_a*_d*_i* @bond:024_103 @atom:*_b024*_a*_d*_i* @atom:*_b103*_a*_d*_i* @bond:024_106 @atom:*_b024*_a*_d*_i* @atom:*_b106*_a*_d*_i* @bond:025_025 @atom:*_b025*_a*_d*_i* @atom:*_b025*_a*_d*_i* @bond:025_044 @atom:*_b025*_a*_d*_i* @atom:*_b044*_a*_d*_i* @bond:025_045 @atom:*_b025*_a*_d*_i* @atom:*_b045*_a*_d*_i* @bond:025_046 @atom:*_b025*_a*_d*_i* @atom:*_b046*_a*_d*_i* @bond:025_047 @atom:*_b025*_a*_d*_i* @atom:*_b047*_a*_d*_i* @bond:025_048 @atom:*_b025*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:025_049 @atom:*_b025*_a*_d*_i* @atom:*_b049*_a*_d*_i* @bond:025_053 @atom:*_b025*_a*_d*_i* @atom:*_b053*_a*_d*_i* @bond:025_056 @atom:*_b025*_a*_d*_i* @atom:*_b056*_a*_d*_i* @bond:025_061 @atom:*_b025*_a*_d*_i* @atom:*_b061*_a*_d*_i* @bond:025_065 @atom:*_b025*_a*_d*_i* @atom:*_b065*_a*_d*_i* @bond:025_103 @atom:*_b025*_a*_d*_i* @atom:*_b103*_a*_d*_i* @bond:031_032 @atom:*_b031*_a*_d*_i* @atom:*_b032*_a*_d*_i* @bond:031_033 @atom:*_b031*_a*_d*_i* @atom:*_b033*_a*_d*_i* @bond:031_106 @atom:*_b031*_a*_d*_i* @atom:*_b106*_a*_d*_i* @bond:034_035 @atom:*_b034*_a*_d*_i* @atom:*_b035*_a*_d*_i* @bond:036_037 @atom:*_b036*_a*_d*_i* @atom:*_b037*_a*_d*_i* @bond:036_038 @atom:*_b036*_a*_d*_i* @atom:*_b038*_a*_d*_i* @bond:039_040 @atom:*_b039*_a*_d*_i* @atom:*_b040*_a*_d*_i* @bond:039_041 @atom:*_b039*_a*_d*_i* @atom:*_b041*_a*_d*_i* @bond:042_043 @atom:*_b042*_a*_d*_i* @atom:*_b043*_a*_d*_i* @bond:044_044 @atom:*_b044*_a*_d*_i* @atom:*_b044*_a*_d*_i* @bond:044_045 @atom:*_b044*_a*_d*_i* @atom:*_b045*_a*_d*_i* @bond:044_048 @atom:*_b044*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:044_079 @atom:*_b044*_a*_d*_i* @atom:*_b079*_a*_d*_i* @bond:044_091 @atom:*_b044*_a*_d*_i* @atom:*_b091*_a*_d*_i* @bond:044_108 @atom:*_b044*_a*_d*_i* @atom:*_b108*_a*_d*_i* @bond:045_053 @atom:*_b045*_a*_d*_i* @atom:*_b053*_a*_d*_i* @bond:045_055 @atom:*_b045*_a*_d*_i* @atom:*_b055*_a*_d*_i* @bond:045_056 @atom:*_b045*_a*_d*_i* @atom:*_b056*_a*_d*_i* @bond:045_057 @atom:*_b045*_a*_d*_i* @atom:*_b057*_a*_d*_i* @bond:045_101 @atom:*_b045*_a*_d*_i* @atom:*_b101*_a*_d*_i* @bond:045_105 @atom:*_b045*_a*_d*_i* @atom:*_b105*_a*_d*_i* @bond:045_108 @atom:*_b045*_a*_d*_i* @atom:*_b108*_a*_d*_i* @bond:046_047 @atom:*_b046*_a*_d*_i* @atom:*_b047*_a*_d*_i* @bond:046_050 @atom:*_b046*_a*_d*_i* @atom:*_b050*_a*_d*_i* @bond:046_051 @atom:*_b046*_a*_d*_i* @atom:*_b051*_a*_d*_i* @bond:046_080 @atom:*_b046*_a*_d*_i* @atom:*_b080*_a*_d*_i* @bond:046_091 @atom:*_b046*_a*_d*_i* @atom:*_b091*_a*_d*_i* @bond:046_095 @atom:*_b046*_a*_d*_i* @atom:*_b095*_a*_d*_i* @bond:046_108 @atom:*_b046*_a*_d*_i* @atom:*_b108*_a*_d*_i* @bond:046_109 @atom:*_b046*_a*_d*_i* @atom:*_b109*_a*_d*_i* @bond:047_047 @atom:*_b047*_a*_d*_i* @atom:*_b047*_a*_d*_i* @bond:047_048 @atom:*_b047*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:047_050 @atom:*_b047*_a*_d*_i* @atom:*_b050*_a*_d*_i* @bond:047_057 @atom:*_b047*_a*_d*_i* @atom:*_b057*_a*_d*_i* @bond:047_058 @atom:*_b047*_a*_d*_i* @atom:*_b058*_a*_d*_i* @bond:047_065 @atom:*_b047*_a*_d*_i* @atom:*_b065*_a*_d*_i* @bond:047_066 @atom:*_b047*_a*_d*_i* @atom:*_b066*_a*_d*_i* @bond:047_086 @atom:*_b047*_a*_d*_i* @atom:*_b086*_a*_d*_i* @bond:047_091 @atom:*_b047*_a*_d*_i* @atom:*_b091*_a*_d*_i* @bond:047_105 @atom:*_b047*_a*_d*_i* @atom:*_b105*_a*_d*_i* @bond:047_110 @atom:*_b047*_a*_d*_i* @atom:*_b110*_a*_d*_i* @bond:048_048 @atom:*_b048*_a*_d*_i* @atom:*_b048*_a*_d*_i* @bond:048_049 @atom:*_b048*_a*_d*_i* @atom:*_b049*_a*_d*_i* @bond:048_050 @atom:*_b048*_a*_d*_i* @atom:*_b050*_a*_d*_i* @bond:048_053 @atom:*_b048*_a*_d*_i* @atom:*_b053*_a*_d*_i* @bond:048_055 @atom:*_b048*_a*_d*_i* @atom:*_b055*_a*_d*_i* @bond:048_056 @atom:*_b048*_a*_d*_i* @atom:*_b056*_a*_d*_i* @bond:048_057 @atom:*_b048*_a*_d*_i* @atom:*_b057*_a*_d*_i* @bond:048_060 @atom:*_b048*_a*_d*_i* @atom:*_b060*_a*_d*_i* @bond:048_061 @atom:*_b048*_a*_d*_i* @atom:*_b061*_a*_d*_i* @bond:048_064 @atom:*_b048*_a*_d*_i* @atom:*_b064*_a*_d*_i* @bond:048_065 @atom:*_b048*_a*_d*_i* @atom:*_b065*_a*_d*_i* @bond:048_066 @atom:*_b048*_a*_d*_i* @atom:*_b066*_a*_d*_i* @bond:048_079 @atom:*_b048*_a*_d*_i* @atom:*_b079*_a*_d*_i* @bond:048_081 @atom:*_b048*_a*_d*_i* @atom:*_b081*_a*_d*_i* @bond:048_084 @atom:*_b048*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:048_086 @atom:*_b048*_a*_d*_i* @atom:*_b086*_a*_d*_i* @bond:048_088 @atom:*_b048*_a*_d*_i* @atom:*_b088*_a*_d*_i* @bond:048_091 @atom:*_b048*_a*_d*_i* @atom:*_b091*_a*_d*_i* @bond:048_101 @atom:*_b048*_a*_d*_i* @atom:*_b101*_a*_d*_i* @bond:048_102 @atom:*_b048*_a*_d*_i* @atom:*_b102*_a*_d*_i* @bond:048_109 @atom:*_b048*_a*_d*_i* @atom:*_b109*_a*_d*_i* @bond:049_059 @atom:*_b049*_a*_d*_i* @atom:*_b059*_a*_d*_i* @bond:049_062 @atom:*_b049*_a*_d*_i* @atom:*_b062*_a*_d*_i* @bond:049_082 @atom:*_b049*_a*_d*_i* @atom:*_b082*_a*_d*_i* @bond:049_083 @atom:*_b049*_a*_d*_i* @atom:*_b083*_a*_d*_i* @bond:049_084 @atom:*_b049*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:049_085 @atom:*_b049*_a*_d*_i* @atom:*_b085*_a*_d*_i* @bond:049_087 @atom:*_b049*_a*_d*_i* @atom:*_b087*_a*_d*_i* @bond:049_088 @atom:*_b049*_a*_d*_i* @atom:*_b088*_a*_d*_i* @bond:050_050 @atom:*_b050*_a*_d*_i* @atom:*_b050*_a*_d*_i* @bond:050_056 @atom:*_b050*_a*_d*_i* @atom:*_b056*_a*_d*_i* @bond:050_084 @atom:*_b050*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:050_109 @atom:*_b050*_a*_d*_i* @atom:*_b109*_a*_d*_i* @bond:051_105 @atom:*_b051*_a*_d*_i* @atom:*_b105*_a*_d*_i* @bond:052_064 @atom:*_b052*_a*_d*_i* @atom:*_b064*_a*_d*_i* @bond:053_054 @atom:*_b053*_a*_d*_i* @atom:*_b054*_a*_d*_i* @bond:054_055 @atom:*_b054*_a*_d*_i* @atom:*_b055*_a*_d*_i* @bond:055_059 @atom:*_b055*_a*_d*_i* @atom:*_b059*_a*_d*_i* @bond:055_082 @atom:*_b055*_a*_d*_i* @atom:*_b082*_a*_d*_i* @bond:056_056 @atom:*_b056*_a*_d*_i* @atom:*_b056*_a*_d*_i* @bond:056_059 @atom:*_b056*_a*_d*_i* @atom:*_b059*_a*_d*_i* @bond:056_060 @atom:*_b056*_a*_d*_i* @atom:*_b060*_a*_d*_i* @bond:056_082 @atom:*_b056*_a*_d*_i* @atom:*_b082*_a*_d*_i* @bond:056_086 @atom:*_b056*_a*_d*_i* @atom:*_b086*_a*_d*_i* @bond:056_103 @atom:*_b056*_a*_d*_i* @atom:*_b103*_a*_d*_i* @bond:056_109 @atom:*_b056*_a*_d*_i* @atom:*_b109*_a*_d*_i* @bond:057_060 @atom:*_b057*_a*_d*_i* @atom:*_b060*_a*_d*_i* @bond:057_061 @atom:*_b057*_a*_d*_i* @atom:*_b061*_a*_d*_i* @bond:057_062 @atom:*_b057*_a*_d*_i* @atom:*_b062*_a*_d*_i* @bond:057_081 @atom:*_b057*_a*_d*_i* @atom:*_b081*_a*_d*_i* @bond:057_082 @atom:*_b057*_a*_d*_i* @atom:*_b082*_a*_d*_i* @bond:057_084 @atom:*_b057*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:057_085 @atom:*_b057*_a*_d*_i* @atom:*_b085*_a*_d*_i* @bond:057_086 @atom:*_b057*_a*_d*_i* @atom:*_b086*_a*_d*_i* @bond:058_083 @atom:*_b058*_a*_d*_i* @atom:*_b083*_a*_d*_i* @bond:058_084 @atom:*_b058*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:059_063 @atom:*_b059*_a*_d*_i* @atom:*_b063*_a*_d*_i* @bond:060_060 @atom:*_b060*_a*_d*_i* @atom:*_b060*_a*_d*_i* @bond:060_061 @atom:*_b060*_a*_d*_i* @atom:*_b061*_a*_d*_i* @bond:060_080 @atom:*_b060*_a*_d*_i* @atom:*_b080*_a*_d*_i* @bond:060_081 @atom:*_b060*_a*_d*_i* @atom:*_b081*_a*_d*_i* @bond:060_087 @atom:*_b060*_a*_d*_i* @atom:*_b087*_a*_d*_i* @bond:060_105 @atom:*_b060*_a*_d*_i* @atom:*_b105*_a*_d*_i* @bond:061_061 @atom:*_b061*_a*_d*_i* @atom:*_b061*_a*_d*_i* @bond:061_062 @atom:*_b061*_a*_d*_i* @atom:*_b062*_a*_d*_i* @bond:061_082 @atom:*_b061*_a*_d*_i* @atom:*_b082*_a*_d*_i* @bond:061_083 @atom:*_b061*_a*_d*_i* @atom:*_b083*_a*_d*_i* @bond:061_084 @atom:*_b061*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:061_088 @atom:*_b061*_a*_d*_i* @atom:*_b088*_a*_d*_i* @bond:062_063 @atom:*_b062*_a*_d*_i* @atom:*_b063*_a*_d*_i* @bond:062_105 @atom:*_b062*_a*_d*_i* @atom:*_b105*_a*_d*_i* @bond:063_082 @atom:*_b063*_a*_d*_i* @atom:*_b082*_a*_d*_i* @bond:064_108 @atom:*_b064*_a*_d*_i* @atom:*_b108*_a*_d*_i* @bond:065_082 @atom:*_b065*_a*_d*_i* @atom:*_b082*_a*_d*_i* @bond:065_083 @atom:*_b065*_a*_d*_i* @atom:*_b083*_a*_d*_i* @bond:065_084 @atom:*_b065*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:065_087 @atom:*_b065*_a*_d*_i* @atom:*_b087*_a*_d*_i* @bond:065_088 @atom:*_b065*_a*_d*_i* @atom:*_b088*_a*_d*_i* @bond:065_108 @atom:*_b065*_a*_d*_i* @atom:*_b108*_a*_d*_i* @bond:066_082 @atom:*_b066*_a*_d*_i* @atom:*_b082*_a*_d*_i* @bond:066_083 @atom:*_b066*_a*_d*_i* @atom:*_b083*_a*_d*_i* @bond:066_084 @atom:*_b066*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:066_087 @atom:*_b066*_a*_d*_i* @atom:*_b087*_a*_d*_i* @bond:066_088 @atom:*_b066*_a*_d*_i* @atom:*_b088*_a*_d*_i* @bond:066_108 @atom:*_b066*_a*_d*_i* @atom:*_b108*_a*_d*_i* @bond:077_078 @atom:*_b077*_a*_d*_i* @atom:*_b078*_a*_d*_i* @bond:080_084 @atom:*_b080*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:082_086 @atom:*_b082*_a*_d*_i* @atom:*_b086*_a*_d*_i* @bond:082_087 @atom:*_b082*_a*_d*_i* @atom:*_b087*_a*_d*_i* @bond:083_084 @atom:*_b083*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:083_086 @atom:*_b083*_a*_d*_i* @atom:*_b086*_a*_d*_i* @bond:084_084 @atom:*_b084*_a*_d*_i* @atom:*_b084*_a*_d*_i* @bond:084_086 @atom:*_b084*_a*_d*_i* @atom:*_b086*_a*_d*_i* @bond:084_087 @atom:*_b084*_a*_d*_i* @atom:*_b087*_a*_d*_i* @bond:084_088 @atom:*_b084*_a*_d*_i* @atom:*_b088*_a*_d*_i* @bond:085_085 @atom:*_b085*_a*_d*_i* @atom:*_b085*_a*_d*_i* @bond:086_086 @atom:*_b086*_a*_d*_i* @atom:*_b086*_a*_d*_i* @bond:086_087 @atom:*_b086*_a*_d*_i* @atom:*_b087*_a*_d*_i* @bond:086_088 @atom:*_b086*_a*_d*_i* @atom:*_b088*_a*_d*_i* @bond:087_087 @atom:*_b087*_a*_d*_i* @atom:*_b087*_a*_d*_i* @bond:087_088 @atom:*_b087*_a*_d*_i* @atom:*_b088*_a*_d*_i* @bond:089_090 @atom:*_b089*_a*_d*_i* @atom:*_b090*_a*_d*_i* @bond:089_091 @atom:*_b089*_a*_d*_i* @atom:*_b091*_a*_d*_i* @bond:090_091 @atom:*_b090*_a*_d*_i* @atom:*_b091*_a*_d*_i* @bond:091_091 @atom:*_b091*_a*_d*_i* @atom:*_b091*_a*_d*_i* @bond:102_103 @atom:*_b102*_a*_d*_i* @atom:*_b103*_a*_d*_i* @bond:108_108 @atom:*_b108*_a*_d*_i* @atom:*_b108*_a*_d*_i* @bond:109_109 @atom:*_b109*_a*_d*_i* @atom:*_b109*_a*_d*_i* } #(end of bonds by type) # ------- Angle Interactions: ------- # http://lammps.sandia.gov/doc/angle_harmonic.html # Syntax: # angle_coeff AngleTypeName parameters... write_once("In Settings") { angle_coeff @angle:025_001_025 33.0 109.47 angle_coeff @angle:001_002_002 50.0 109.5 angle_coeff @angle:002_002_002 63.0 112.4 angle_coeff @angle:002_002_003 63.0 112.4 angle_coeff @angle:002_002_005 80.0 109.5 angle_coeff @angle:002_002_006 63.0 112.4 angle_coeff @angle:006_002_006 63.0 112.4 angle_coeff @angle:005_002_006 80.0 109.5 angle_coeff @angle:002_002_010 63.0 112.4 angle_coeff @angle:003_002_010 63.0 112.4 angle_coeff @angle:006_002_010 63.0 112.4 angle_coeff @angle:010_002_010 63.0 112.4 angle_coeff @angle:005_002_010 80.0 109.5 angle_coeff @angle:010_002_012 63.0 114.0 angle_coeff @angle:006_002_013 63.0 112.4 angle_coeff @angle:010_002_015 50.0 108.6 angle_coeff @angle:002_002_016 50.0 114.7 angle_coeff @angle:010_002_016 50.0 114.7 angle_coeff @angle:002_002_020 80.0 109.5 angle_coeff @angle:006_002_020 80.0 109.5 angle_coeff @angle:010_002_020 80.0 109.5 angle_coeff @angle:003_002_024 80.0 110.3 angle_coeff @angle:002_002_024 80.0 111.2 angle_coeff @angle:002_002_044 56.2 109.47 angle_coeff @angle:006_002_044 56.2 109.47 angle_coeff @angle:010_002_044 56.2 109.47 angle_coeff @angle:013_002_044 56.2 109.47 angle_coeff @angle:003_002_044 80.0 111.2 angle_coeff @angle:002_002_048 63.0 112.4 angle_coeff @angle:010_002_048 63.0 114.0 angle_coeff @angle:002_002_051 63.0 112.4 angle_coeff @angle:006_002_051 63.0 112.4 angle_coeff @angle:002_002_053 80.0 111.2 angle_coeff @angle:002_002_055 80.0 111.2 angle_coeff @angle:010_002_080 63.0 115.6 angle_coeff @angle:002_003_004 80.0 120.4 angle_coeff @angle:001_003_004 80.0 121.0 angle_coeff @angle:003_003_004 80.0 121.4 angle_coeff @angle:004_003_004 80.0 126.0 angle_coeff @angle:004_003_005 80.0 121.0 angle_coeff @angle:004_003_006 80.0 120.4 angle_coeff @angle:005_003_010 70.0 115.0 angle_coeff @angle:004_003_010 80.0 120.4 angle_coeff @angle:005_003_012 70.0 120.0 angle_coeff @angle:012_003_012 85.0 120.0 angle_coeff @angle:005_003_013 70.0 108.0 angle_coeff @angle:013_003_013 70.0 116.0 angle_coeff @angle:001_003_013 80.0 111.0 angle_coeff @angle:003_003_013 80.0 117.2 angle_coeff @angle:004_003_013 80.0 120.4 angle_coeff @angle:010_003_020 81.0 111.4 angle_coeff @angle:013_003_020 81.0 111.4 angle_coeff @angle:004_003_020 83.0 123.4 angle_coeff @angle:013_003_021 75.0 109.0 angle_coeff @angle:004_003_021 75.0 119.0 angle_coeff @angle:024_003_024 70.0 114.2 angle_coeff @angle:002_003_024 70.0 116.6 angle_coeff @angle:003_003_024 70.0 116.6 angle_coeff @angle:006_003_024 70.0 116.6 angle_coeff @angle:010_003_024 70.0 116.6 angle_coeff @angle:013_003_024 70.0 116.6 angle_coeff @angle:004_003_024 80.0 122.9 angle_coeff @angle:020_003_024 81.0 111.4 angle_coeff @angle:013_003_044 70.0 116.0 angle_coeff @angle:004_003_044 80.0 120.4 angle_coeff @angle:013_003_046 35.0 115.0 angle_coeff @angle:046_003_046 35.0 115.0 angle_coeff @angle:004_003_046 35.0 123.0 angle_coeff @angle:024_003_046 40.0 114.0 angle_coeff @angle:005_003_046 40.0 115.0 angle_coeff @angle:020_003_046 40.0 115.0 angle_coeff @angle:024_003_047 70.0 115.5 angle_coeff @angle:004_003_047 80.0 125.3 angle_coeff @angle:046_003_048 35.0 115.0 angle_coeff @angle:024_003_048 70.0 115.5 angle_coeff @angle:013_003_048 70.0 116.0 angle_coeff @angle:005_003_048 70.0 120.0 angle_coeff @angle:004_003_048 80.0 120.4 angle_coeff @angle:020_003_048 81.0 111.4 angle_coeff @angle:048_003_048 85.0 120.0 angle_coeff @angle:013_003_050 70.0 116.0 angle_coeff @angle:046_003_050 80.0 116.0 angle_coeff @angle:004_003_050 80.0 124.0 angle_coeff @angle:010_003_052 65.0 117.0 angle_coeff @angle:002_003_052 70.0 117.0 angle_coeff @angle:006_003_052 70.0 117.0 angle_coeff @angle:013_003_052 70.0 117.0 angle_coeff @angle:048_003_052 70.0 117.0 angle_coeff @angle:004_003_052 80.0 126.0 angle_coeff @angle:052_003_052 80.0 126.0 angle_coeff @angle:046_003_056 35.0 122.0 angle_coeff @angle:004_003_056 80.0 122.5 angle_coeff @angle:047_003_057 70.0 114.1 angle_coeff @angle:056_003_057 70.0 118.6 angle_coeff @angle:057_003_057 70.0 118.6 angle_coeff 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angle_coeff @angle:044_082_061 70.0 126.1 angle_coeff @angle:024_082_061 70.0 126.2 angle_coeff @angle:057_082_079 70.0 120.0 angle_coeff @angle:061_082_079 70.0 120.0 angle_coeff @angle:020_082_086 70.0 122.0 angle_coeff @angle:061_082_086 70.0 130.0 angle_coeff @angle:057_082_087 70.0 106.2 angle_coeff @angle:056_082_087 70.0 127.7 angle_coeff @angle:049_083_061 35.0 120.0 angle_coeff @angle:048_083_061 70.0 111.0 angle_coeff @angle:013_083_061 70.0 124.5 angle_coeff @angle:049_083_084 35.0 128.2 angle_coeff @angle:061_083_084 70.0 111.0 angle_coeff @angle:013_083_084 70.0 130.7 angle_coeff @angle:013_084_016 70.0 125.0 angle_coeff @angle:013_084_020 70.0 121.6 angle_coeff @angle:016_084_024 70.0 125.0 angle_coeff @angle:020_084_049 35.0 113.4 angle_coeff @angle:016_084_049 35.0 125.0 angle_coeff @angle:048_084_049 35.0 130.7 angle_coeff @angle:049_084_050 35.0 130.7 angle_coeff @angle:020_084_050 70.0 110.0 angle_coeff @angle:049_084_057 35.0 121.6 angle_coeff @angle:013_084_057 70.0 121.6 angle_coeff @angle:048_084_057 70.0 121.6 angle_coeff @angle:003_084_057 85.0 120.0 angle_coeff @angle:057_084_058 35.0 120.0 angle_coeff @angle:013_084_061 70.0 118.9 angle_coeff @angle:049_084_080 35.0 120.0 angle_coeff @angle:057_084_080 70.0 108.7 angle_coeff @angle:049_084_083 35.0 130.7 angle_coeff @angle:057_084_083 70.0 106.3 angle_coeff @angle:020_084_083 70.0 108.0 angle_coeff @angle:016_084_083 70.0 111.0 angle_coeff @angle:013_084_083 70.0 130.7 angle_coeff @angle:013_084_084 70.0 120.0 angle_coeff @angle:057_084_084 70.0 120.0 angle_coeff @angle:061_084_084 70.0 120.0 angle_coeff @angle:020_084_086 70.0 121.6 angle_coeff @angle:057_084_086 70.0 121.6 angle_coeff @angle:049_084_087 35.0 132.1 angle_coeff @angle:057_084_087 70.0 107.7 angle_coeff @angle:020_084_087 70.0 110.6 angle_coeff @angle:016_084_087 70.0 111.0 angle_coeff @angle:061_084_087 70.0 111.9 angle_coeff @angle:013_084_087 70.0 132.1 angle_coeff @angle:048_084_087 70.0 132.1 angle_coeff @angle:086_084_087 70.0 132.1 angle_coeff @angle:003_084_087 85.0 120.0 angle_coeff @angle:049_085_057 35.0 120.0 angle_coeff @angle:013_085_057 70.0 121.6 angle_coeff @angle:049_085_085 35.0 130.7 angle_coeff @angle:057_085_085 70.0 106.3 angle_coeff @angle:013_085_085 70.0 130.7 angle_coeff @angle:048_086_048 63.0 120.0 angle_coeff @angle:048_086_056 70.0 124.0 angle_coeff @angle:048_086_082 63.0 120.0 angle_coeff @angle:048_086_083 63.0 120.0 angle_coeff @angle:048_086_084 63.0 120.0 angle_coeff @angle:048_086_086 63.0 120.0 angle_coeff @angle:056_086_086 70.0 124.0 angle_coeff @angle:048_086_087 63.0 120.0 angle_coeff @angle:048_086_088 63.0 120.0 angle_coeff @angle:049_087_060 35.0 120.0 angle_coeff @angle:046_087_060 35.0 126.8 angle_coeff @angle:013_087_060 70.0 128.6 angle_coeff @angle:049_087_084 35.0 125.7 angle_coeff @angle:046_087_084 35.0 126.8 angle_coeff @angle:084_087_084 70.0 103.8 angle_coeff @angle:082_087_084 70.0 110.4 angle_coeff @angle:002_087_084 70.0 125.0 angle_coeff @angle:013_087_084 70.0 125.0 angle_coeff @angle:003_087_084 70.0 130.0 angle_coeff @angle:060_087_084 85.0 106.4 angle_coeff @angle:084_087_086 70.0 125.7 angle_coeff @angle:049_087_087 35.0 127.5 angle_coeff @angle:060_087_087 70.0 107.3 angle_coeff @angle:084_087_087 70.0 107.3 angle_coeff @angle:086_087_087 70.0 127.5 angle_coeff @angle:084_087_088 70.0 103.8 angle_coeff @angle:048_088_049 35.0 128.6 angle_coeff @angle:049_088_061 35.0 118.9 angle_coeff @angle:013_088_061 70.0 118.9 angle_coeff @angle:019_088_061 70.0 118.9 angle_coeff @angle:061_088_087 70.0 111.9 angle_coeff @angle:004_089_090 80.0 134.0 angle_coeff @angle:090_089_091 70.0 91.0 angle_coeff @angle:004_089_091 80.0 134.0 angle_coeff @angle:013_090_089 55.0 127.0 angle_coeff @angle:089_090_091 50.0 94.0 angle_coeff @angle:013_090_091 50.0 126.0 angle_coeff @angle:024_091_046 35.0 108.0 angle_coeff @angle:013_091_046 35.0 114.3 angle_coeff @angle:044_091_046 35.0 114.3 angle_coeff @angle:046_091_046 35.0 114.3 angle_coeff @angle:016_091_046 37.5 108.0 angle_coeff @angle:046_091_047 35.0 109.5 angle_coeff @angle:046_091_089 37.5 110.0 angle_coeff @angle:024_091_089 70.0 117.0 angle_coeff @angle:046_091_090 35.0 111.0 angle_coeff @angle:016_091_090 55.0 109.0 angle_coeff @angle:091_091_091 30.0 79.2 angle_coeff @angle:013_091_091 37.5 117.2 angle_coeff @angle:044_091_091 37.5 117.2 angle_coeff @angle:046_091_091 37.5 117.2 angle_coeff @angle:024_091_091 37.5 126.0 angle_coeff @angle:016_091_091 55.0 128.0 angle_coeff @angle:089_091_091 63.0 85.0 angle_coeff @angle:047_091_091 63.0 114.0 angle_coeff @angle:090_091_091 80.0 89.0 angle_coeff @angle:013_095_013 172.8 120.0 angle_coeff @angle:013_095_046 144.0 120.0 angle_coeff @angle:013_101_045 35.0 109.5 angle_coeff @angle:045_101_045 43.6 106.4 angle_coeff @angle:045_101_048 50.0 112.5 angle_coeff @angle:013_101_048 50.0 120.5 angle_coeff @angle:013_102_103 80.0 117.5 angle_coeff @angle:048_102_103 80.0 117.5 angle_coeff @angle:103_102_103 80.0 125.0 angle_coeff @angle:025_103_025 10.0 109.5 angle_coeff @angle:025_103_102 10.0 109.5 angle_coeff @angle:013_104_013 45.0 109.5 angle_coeff @angle:003_105_010 70.0 117.6 angle_coeff @angle:003_105_013 70.0 117.6 angle_coeff @angle:003_105_045 35.0 119.2 angle_coeff @angle:045_105_047 35.0 119.2 angle_coeff @angle:013_105_047 70.0 121.2 angle_coeff @angle:003_105_047 70.0 121.6 angle_coeff @angle:003_105_051 70.0 117.6 angle_coeff @angle:047_105_051 70.0 121.2 angle_coeff @angle:045_105_060 30.0 125.8 angle_coeff @angle:006_105_060 70.0 125.8 angle_coeff @angle:010_105_060 70.0 125.8 angle_coeff @angle:013_105_060 70.0 125.8 angle_coeff @angle:051_105_060 70.0 125.8 angle_coeff @angle:045_105_062 30.0 128.8 angle_coeff @angle:060_105_062 70.0 105.4 angle_coeff @angle:006_105_062 70.0 128.8 angle_coeff @angle:010_105_062 70.0 128.8 angle_coeff @angle:013_105_062 70.0 128.8 angle_coeff @angle:051_105_062 70.0 128.8 angle_coeff @angle:004_106_024 20.0 109.5 angle_coeff @angle:024_106_024 20.0 109.5 angle_coeff @angle:013_107_013 50.0 118.0 angle_coeff @angle:003_107_013 50.0 121.9 angle_coeff @angle:001_108_013 35.0 110.5 angle_coeff @angle:013_108_013 60.0 110.0 angle_coeff @angle:013_108_020 60.0 100.0 angle_coeff @angle:020_108_020 60.0 110.0 angle_coeff @angle:013_108_021 35.0 110.5 angle_coeff @angle:045_108_045 35.0 109.5 angle_coeff @angle:013_108_045 35.0 110.5 angle_coeff @angle:046_108_046 35.0 109.5 angle_coeff @angle:013_108_046 35.0 110.5 angle_coeff @angle:013_108_065 35.0 110.5 angle_coeff @angle:013_108_066 35.0 110.5 angle_coeff @angle:013_108_108 50.0 112.0 angle_coeff @angle:046_109_048 35.0 123.3 angle_coeff @angle:046_109_050 35.0 120.0 angle_coeff @angle:013_109_050 70.0 124.0 angle_coeff @angle:046_109_109 35.0 120.0 angle_coeff @angle:013_109_109 70.0 124.0 angle_coeff @angle:050_109_109 70.0 124.0 angle_coeff @angle:048_109_109 85.0 117.0 angle_coeff @angle:004_110_047 160.0 180.0 angle_coeff @angle:047_110_047 160.0 180.0 } #(end of angle_coeffs) # Rules for creating angle interactions according to atom type: # AngleTypeName AtomType1 AtomType2 AtomType3 # (* = wildcard) write_once("Data Angles By Type") { @angle:025_001_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a001*_d*_i* @atom:*_b*_a025*_d*_i* @angle:001_002_002 @atom:*_b*_a001*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @angle:002_002_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @angle:002_002_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @angle:002_002_005 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a005*_d*_i* @angle:002_002_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a006*_d*_i* @angle:006_002_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a006*_d*_i* @angle:005_002_006 @atom:*_b*_a005*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a006*_d*_i* @angle:002_002_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @angle:003_002_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @angle:006_002_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @angle:010_002_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @angle:005_002_010 @atom:*_b*_a005*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @angle:010_002_012 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a012*_d*_i* @angle:006_002_013 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @angle:010_002_015 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a015*_d*_i* @angle:002_002_016 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a016*_d*_i* @angle:010_002_016 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a016*_d*_i* @angle:002_002_020 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @angle:006_002_020 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @angle:010_002_020 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @angle:003_002_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @angle:002_002_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @angle:002_002_044 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @angle:006_002_044 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @angle:010_002_044 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @angle:013_002_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @angle:003_002_044 @atom:*_b*_a003*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @angle:002_002_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @angle:010_002_048 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @angle:002_002_051 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a051*_d*_i* @angle:006_002_051 @atom:*_b*_a006*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a051*_d*_i* @angle:002_002_053 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a053*_d*_i* @angle:002_002_055 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a055*_d*_i* @angle:010_002_080 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a080*_d*_i* @angle:002_003_004 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* @angle:001_003_004 @atom:*_b*_a001*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* @angle:003_003_004 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* @angle:004_003_004 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* @angle:004_003_005 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a005*_d*_i* @angle:004_003_006 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a006*_d*_i* @angle:005_003_010 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @angle:004_003_010 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @angle:005_003_012 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a012*_d*_i* @angle:012_003_012 @atom:*_b*_a012*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a012*_d*_i* @angle:005_003_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @angle:013_003_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @angle:001_003_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @angle:003_003_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @angle:004_003_013 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @angle:010_003_020 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* @angle:013_003_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* @angle:004_003_020 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* @angle:013_003_021 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a021*_d*_i* @angle:004_003_021 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a021*_d*_i* @angle:024_003_024 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @angle:002_003_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @angle:003_003_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @angle:006_003_024 @atom:*_b*_a006*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @angle:010_003_024 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @angle:013_003_024 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @angle:004_003_024 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @angle:020_003_024 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @angle:013_003_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* @angle:004_003_044 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* @angle:013_003_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* @angle:046_003_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* @angle:004_003_046 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* @angle:024_003_046 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* @angle:005_003_046 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* @angle:020_003_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a046*_d*_i* @angle:024_003_047 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @angle:004_003_047 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @angle:046_003_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @angle:024_003_048 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @angle:013_003_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @angle:005_003_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @angle:004_003_048 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @angle:020_003_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @angle:048_003_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @angle:013_003_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* @angle:046_003_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* @angle:004_003_050 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* @angle:010_003_052 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* @angle:002_003_052 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* @angle:006_003_052 @atom:*_b*_a006*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* @angle:013_003_052 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* @angle:048_003_052 @atom:*_b*_a048*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* @angle:004_003_052 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* @angle:052_003_052 @atom:*_b*_a052*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* @angle:046_003_056 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* @angle:004_003_056 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* @angle:047_003_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @angle:056_003_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @angle:057_003_057 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @angle:004_003_057 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @angle:024_003_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @angle:057_003_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @angle:004_003_060 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* 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@atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* @atom:*_b*_a025*_d*_i* @angle:003_005_007 @atom:*_b*_a003*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* @angle:002_005_007 @atom:*_b*_a002*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* @angle:006_005_007 @atom:*_b*_a006*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* @angle:007_005_010 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i* @angle:007_005_013 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @angle:007_005_024 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a024*_d*_i* @angle:025_005_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i* @angle:007_005_025 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i* @angle:013_005_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i* @angle:007_005_047 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* @angle:025_005_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* @angle:007_005_048 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* @angle:007_005_051 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @angle:007_005_064 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @angle:013_005_064 @atom:*_b*_a013*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @angle:007_005_079 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i* @angle:007_005_106 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a106*_d*_i* @angle:005_007_025 @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* @atom:*_b*_a025*_d*_i* @angle:025_007_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a007*_d*_i* @atom:*_b*_a025*_d*_i* @angle:002_010_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @angle:002_010_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @angle:002_010_005 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a005*_d*_i* @angle:003_010_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* @angle:006_010_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* @angle:002_010_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* @angle:005_010_006 @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* @angle:003_010_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @angle:002_010_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @angle:006_010_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @angle:010_010_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @angle:005_010_010 @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @angle:002_010_020 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* @angle:006_010_020 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* @angle:010_010_020 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* @angle:003_010_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* @angle:006_010_024 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* @angle:002_010_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* @angle:010_010_024 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* @angle:002_010_044 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @angle:006_010_044 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @angle:010_010_044 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @angle:013_010_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @angle:003_010_044 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @angle:002_010_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i* @angle:020_010_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i* @angle:002_010_105 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* @angle:010_010_105 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* @angle:020_010_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* @angle:002_011_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a002*_d*_i* @angle:002_011_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a006*_d*_i* @angle:006_011_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a006*_d*_i* @angle:002_011_009 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a009*_d*_i* @angle:006_011_009 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a009*_d*_i* @angle:009_011_010 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* @angle:002_011_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* @angle:006_011_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* @angle:010_011_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* @angle:002_011_011 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @angle:006_011_011 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @angle:009_011_011 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @angle:010_011_011 @atom:*_b*_a010*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @angle:011_011_011 @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @angle:009_011_013 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* @angle:011_011_013 @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* @angle:002_011_013 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* @angle:006_011_013 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* @angle:010_011_013 @atom:*_b*_a010*_d*_i* @atom:*_b*_a011*_d*_i* 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@atom:*_b*_a084*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* @angle:061_020_084 @atom:*_b*_a061*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* @angle:108_020_108 @atom:*_b*_a108*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a108*_d*_i* @angle:013_020_108 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a108*_d*_i* @angle:025_021_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a021*_d*_i* @atom:*_b*_a025*_d*_i* @angle:013_022_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a022*_d*_i* @atom:*_b*_a013*_d*_i* @angle:013_022_023 @atom:*_b*_a013*_d*_i* @atom:*_b*_a022*_d*_i* @atom:*_b*_a023*_d*_i* @angle:023_022_025 @atom:*_b*_a023*_d*_i* @atom:*_b*_a022*_d*_i* @atom:*_b*_a025*_d*_i* @angle:002_024_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @angle:003_024_003 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @angle:003_024_005 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a005*_d*_i* @angle:002_024_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a006*_d*_i* @angle:003_024_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a006*_d*_i* @angle:002_024_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a010*_d*_i* @angle:003_024_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a010*_d*_i* @angle:013_024_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a013*_d*_i* @angle:003_024_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a013*_d*_i* @angle:003_024_016 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a016*_d*_i* @angle:003_024_020 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a020*_d*_i* @angle:003_024_025 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a025*_d*_i* @angle:025_024_045 @atom:*_b*_a025*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* @angle:005_024_045 @atom:*_b*_a005*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* @angle:003_024_045 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* @angle:045_024_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* @angle:002_024_045 @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* @angle:006_024_045 @atom:*_b*_a006*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* @angle:010_024_045 @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* @angle:013_024_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* @angle:045_024_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @angle:013_024_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @angle:003_024_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @angle:048_024_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @angle:054_024_054 @atom:*_b*_a054*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a054*_d*_i* @angle:045_024_059 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* @angle:003_024_059 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* @angle:013_024_079 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a079*_d*_i* @angle:045_024_079 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a079*_d*_i* @angle:045_024_084 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a084*_d*_i* @angle:048_024_084 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a084*_d*_i* @angle:016_024_086 @atom:*_b*_a016*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a086*_d*_i* @angle:045_024_087 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a087*_d*_i* @angle:048_024_087 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a087*_d*_i* @angle:045_024_088 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a088*_d*_i* @angle:048_024_088 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a088*_d*_i* @angle:045_024_091 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* @angle:003_024_091 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* @angle:048_024_103 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a103*_d*_i* @angle:003_024_106 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a106*_d*_i* @angle:025_025_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a025*_d*_i* @atom:*_b*_a025*_d*_i* @angle:032_031_032 @atom:*_b*_a032*_d*_i* @atom:*_b*_a031*_d*_i* @atom:*_b*_a032*_d*_i* @angle:032_031_033 @atom:*_b*_a032*_d*_i* @atom:*_b*_a031*_d*_i* @atom:*_b*_a033*_d*_i* @angle:035_034_035 @atom:*_b*_a035*_d*_i* @atom:*_b*_a034*_d*_i* @atom:*_b*_a035*_d*_i* @angle:037_036_037 @atom:*_b*_a037*_d*_i* @atom:*_b*_a036*_d*_i* @atom:*_b*_a037*_d*_i* @angle:037_036_038 @atom:*_b*_a037*_d*_i* @atom:*_b*_a036*_d*_i* @atom:*_b*_a038*_d*_i* @angle:040_039_040 @atom:*_b*_a040*_d*_i* @atom:*_b*_a039*_d*_i* @atom:*_b*_a040*_d*_i* @angle:041_039_041 @atom:*_b*_a041*_d*_i* @atom:*_b*_a039*_d*_i* @atom:*_b*_a041*_d*_i* @angle:040_039_041 @atom:*_b*_a040*_d*_i* @atom:*_b*_a039*_d*_i* @atom:*_b*_a041*_d*_i* @angle:043_042_043 @atom:*_b*_a043*_d*_i* @atom:*_b*_a042*_d*_i* @atom:*_b*_a043*_d*_i* @angle:002_044_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a002*_d*_i* @angle:002_044_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a006*_d*_i* @angle:006_044_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a006*_d*_i* @angle:002_044_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a010*_d*_i* @angle:006_044_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a010*_d*_i* @angle:010_044_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a010*_d*_i* @angle:002_044_013 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* @angle:006_044_013 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* @angle:010_044_013 @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* @angle:013_044_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* @angle:003_044_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* @angle:025_044_045 @atom:*_b*_a025*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* @angle:013_044_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* @angle:002_044_045 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* @angle:006_044_045 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* @angle:010_044_045 @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* @angle:045_044_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* @angle:025_044_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @angle:045_044_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @angle:013_044_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @angle:048_044_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @angle:003_044_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @angle:045_044_079 @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a079*_d*_i* @angle:013_044_079 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a079*_d*_i* @angle:048_044_079 @atom:*_b*_a048*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a079*_d*_i* @angle:048_044_091 @atom:*_b*_a048*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a091*_d*_i* @angle:025_045_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a045*_d*_i* @atom:*_b*_a025*_d*_i* @angle:025_045_044 @atom:*_b*_a025*_d*_i* @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @angle:025_046_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a046*_d*_i* @atom:*_b*_a025*_d*_i* @angle:013_046_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* @atom:*_b*_a025*_d*_i* @angle:001_047_001 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a001*_d*_i* @angle:001_047_003 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a003*_d*_i* @angle:003_047_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a006*_d*_i* @angle:003_047_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* @angle:013_047_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* @angle:025_047_046 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* @angle:020_047_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* @angle:013_047_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* @angle:046_047_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* @angle:003_047_046 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* @angle:019_047_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* @angle:001_047_046 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* @angle:021_047_046 @atom:*_b*_a021*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* @angle:025_047_047 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @angle:046_047_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @angle:005_047_047 @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @angle:020_047_047 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @angle:013_047_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @angle:019_047_047 @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @angle:021_047_047 @atom:*_b*_a021*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @angle:001_047_047 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @angle:016_047_047 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @angle:003_047_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @angle:046_047_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @angle:047_047_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @angle:013_047_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @angle:025_047_050 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @angle:046_047_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @angle:005_047_050 @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @angle:020_047_050 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @angle:013_047_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @angle:046_047_057 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* @angle:013_047_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* @angle:020_047_057 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* @angle:047_047_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* @angle:016_047_057 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* @angle:057_047_058 @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a058*_d*_i* @angle:047_047_058 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a058*_d*_i* @angle:046_047_065 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a065*_d*_i* @angle:047_047_065 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a065*_d*_i* @angle:046_047_091 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* @angle:003_047_091 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* @angle:047_047_091 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* @angle:046_047_105 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* @angle:058_047_105 @atom:*_b*_a058*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* @angle:013_047_105 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* @angle:020_047_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* @angle:047_047_105 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* @angle:016_047_105 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* @angle:046_047_110 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* @angle:013_047_110 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* @angle:048_047_110 @atom:*_b*_a048*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* @angle:001_047_110 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* @angle:002_048_012 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a012*_d*_i* @angle:012_048_012 @atom:*_b*_a012*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a012*_d*_i* @angle:003_048_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* @angle:025_048_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:048_048_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:002_048_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:005_048_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:010_048_048 @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:013_048_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:015_048_048 @atom:*_b*_a015*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:019_048_048 @atom:*_b*_a019*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:020_048_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:024_048_048 @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:044_048_048 @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:047_048_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:021_048_048 @atom:*_b*_a021*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:001_048_048 @atom:*_b*_a001*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:018_048_048 @atom:*_b*_a018*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:016_048_048 @atom:*_b*_a016*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:003_048_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @angle:025_048_049 @atom:*_b*_a025*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* @angle:024_048_049 @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* @angle:003_048_049 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* @angle:048_048_049 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* @angle:048_048_050 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a050*_d*_i* @angle:048_048_053 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a053*_d*_i* @angle:055_048_055 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* @angle:047_048_055 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* @angle:048_048_055 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* @angle:049_048_056 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @angle:013_048_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @angle:044_048_056 @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @angle:055_048_056 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @angle:005_048_056 @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @angle:047_048_056 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @angle:050_048_056 @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @angle:048_048_056 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @angle:021_048_056 @atom:*_b*_a021*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @angle:049_048_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @angle:048_048_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @angle:055_048_057 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @angle:013_048_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @angle:047_048_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @angle:056_048_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @angle:049_048_060 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @angle:048_048_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @angle:057_048_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @angle:056_048_060 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @angle:055_048_060 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @angle:002_048_060 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @angle:013_048_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @angle:049_048_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* @angle:048_048_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* @angle:057_048_061 @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* @angle:048_048_064 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a064*_d*_i* @angle:048_048_065 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a065*_d*_i* @angle:048_048_066 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a066*_d*_i* @angle:048_048_079 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a079*_d*_i* @angle:049_048_081 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i* @angle:048_048_081 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i* @angle:049_048_084 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* @angle:060_048_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* @angle:048_048_084 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* @angle:049_048_086 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @angle:048_048_086 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @angle:056_048_086 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @angle:049_048_088 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a088*_d*_i* @angle:101_048_101 @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a101*_d*_i* @angle:056_048_101 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a101*_d*_i* @angle:048_048_102 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a102*_d*_i* @angle:048_048_109 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a109*_d*_i* @angle:025_050_046 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a046*_d*_i* @angle:019_050_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a046*_d*_i* @angle:025_050_047 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* @angle:046_050_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* @angle:003_050_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* @angle:013_050_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* @angle:046_050_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i* @angle:047_050_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i* @angle:025_050_050 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* @angle:046_050_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* @angle:013_050_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* @angle:047_050_050 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* @angle:050_050_084 @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a084*_d*_i* @angle:046_050_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a084*_d*_i* @angle:046_050_109 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* @angle:013_050_109 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* @angle:047_050_109 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* @angle:006_051_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a006*_d*_i* @angle:005_051_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a013*_d*_i* @angle:013_051_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* @angle:002_051_020 @atom:*_b*_a002*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* @angle:006_051_020 @atom:*_b*_a006*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* @angle:005_051_020 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* @angle:020_051_020 @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* @angle:046_051_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* @angle:005_051_046 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* @angle:020_051_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* @angle:013_051_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* @angle:046_051_105 @atom:*_b*_a046*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* @angle:013_051_105 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* @angle:020_051_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* @angle:013_053_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a013*_d*_i* @angle:013_053_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a025*_d*_i* @angle:045_053_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a045*_d*_i* @angle:025_053_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a048*_d*_i* @angle:013_053_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a048*_d*_i* @angle:002_053_054 @atom:*_b*_a002*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* @angle:006_053_054 @atom:*_b*_a006*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* @angle:013_053_054 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* @angle:048_053_054 @atom:*_b*_a048*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* @angle:054_053_054 @atom:*_b*_a054*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* @angle:025_053_082 @atom:*_b*_a025*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a082*_d*_i* @angle:013_055_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a013*_d*_i* @angle:045_055_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a045*_d*_i* @angle:013_055_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a045*_d*_i* @angle:045_055_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @angle:002_055_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @angle:006_055_048 @atom:*_b*_a006*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @angle:013_055_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @angle:002_055_054 @atom:*_b*_a002*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* @angle:013_055_054 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* @angle:048_055_054 @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* @angle:054_055_054 @atom:*_b*_a054*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* @angle:045_055_059 @atom:*_b*_a045*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a059*_d*_i* @angle:003_056_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a013*_d*_i* @angle:013_056_018 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a018*_d*_i* @angle:025_056_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @angle:045_056_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @angle:013_056_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @angle:048_056_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @angle:003_056_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @angle:013_056_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a056*_d*_i* @angle:048_056_056 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a056*_d*_i* @angle:025_056_059 @atom:*_b*_a025*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* @angle:048_056_059 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* @angle:059_056_059 @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* @angle:059_056_060 @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @angle:048_056_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @angle:059_056_082 @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a082*_d*_i* @angle:048_056_086 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a086*_d*_i* @angle:013_056_103 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a103*_d*_i* @angle:003_057_003 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @angle:003_057_045 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a045*_d*_i* @angle:045_057_047 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i* @angle:003_057_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i* @angle:045_057_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* @angle:003_057_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* @angle:048_057_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* @angle:045_057_060 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* @angle:013_057_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* @angle:060_057_061 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* @angle:045_057_061 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* @angle:013_057_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* @angle:048_057_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* @angle:045_057_062 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* @angle:060_057_062 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* @angle:048_057_062 @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* @angle:013_057_062 @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* @angle:045_057_081 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a081*_d*_i* @angle:045_057_082 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @angle:061_057_082 @atom:*_b*_a061*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @angle:060_057_082 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @angle:045_057_084 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @angle:061_057_084 @atom:*_b*_a061*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @angle:060_057_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @angle:082_057_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @angle:084_057_084 @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @angle:081_057_084 @atom:*_b*_a081*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @angle:045_057_085 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a085*_d*_i* @angle:082_057_085 @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a085*_d*_i* @angle:024_059_055 @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a055*_d*_i* @angle:049_059_056 @atom:*_b*_a049*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @angle:013_059_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @angle:055_059_056 @atom:*_b*_a055*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @angle:024_059_056 @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @angle:056_059_056 @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @angle:056_059_063 @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a063*_d*_i* @angle:013_060_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i* @angle:048_060_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i* @angle:056_060_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @angle:057_060_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @angle:020_060_060 @atom:*_b*_a020*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @angle:016_060_060 @atom:*_b*_a016*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @angle:013_060_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @angle:024_060_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @angle:056_060_060 @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @angle:048_060_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @angle:003_060_060 @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @angle:060_060_061 @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* @angle:024_060_061 @atom:*_b*_a024*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* @angle:003_060_061 @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* @angle:048_060_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* @angle:012_060_080 @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a080*_d*_i* @angle:048_060_080 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a080*_d*_i* @angle:080_060_081 @atom:*_b*_a080*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a081*_d*_i* @angle:012_060_081 @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* 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@atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* @angle:013_064_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* @angle:004_064_020 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* @angle:004_064_048 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a048*_d*_i* @angle:005_064_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a048*_d*_i* @angle:020_064_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a048*_d*_i* @angle:005_064_052 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i* @angle:013_064_052 @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i* @angle:020_064_052 @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i* @angle:052_064_052 @atom:*_b*_a052*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i* @angle:025_065_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a065*_d*_i* @atom:*_b*_a025*_d*_i* @angle:025_066_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a066*_d*_i* @atom:*_b*_a025*_d*_i* @angle:078_077_078 @atom:*_b*_a078*_d*_i* @atom:*_b*_a077*_d*_i* @atom:*_b*_a078*_d*_i* @angle:006_079_011 @atom:*_b*_a006*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a011*_d*_i* @angle:013_079_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a013*_d*_i* @angle:005_079_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a013*_d*_i* @angle:005_079_023 @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a023*_d*_i* @angle:013_079_023 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a023*_d*_i* @angle:023_079_023 @atom:*_b*_a023*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a023*_d*_i* @angle:013_079_024 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a024*_d*_i* @angle:023_079_024 @atom:*_b*_a023*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a024*_d*_i* @angle:013_079_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a044*_d*_i* @angle:023_079_044 @atom:*_b*_a023*_d*_i* @atom:*_b*_a079*_d*_i* @atom:*_b*_a044*_d*_i* 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@atom:*_b*_a045*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i* @angle:013_101_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i* @angle:013_102_103 @atom:*_b*_a013*_d*_i* @atom:*_b*_a102*_d*_i* @atom:*_b*_a103*_d*_i* @angle:048_102_103 @atom:*_b*_a048*_d*_i* @atom:*_b*_a102*_d*_i* @atom:*_b*_a103*_d*_i* @angle:103_102_103 @atom:*_b*_a103*_d*_i* @atom:*_b*_a102*_d*_i* @atom:*_b*_a103*_d*_i* @angle:025_103_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a103*_d*_i* @atom:*_b*_a025*_d*_i* @angle:025_103_102 @atom:*_b*_a025*_d*_i* @atom:*_b*_a103*_d*_i* @atom:*_b*_a102*_d*_i* @angle:013_104_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a104*_d*_i* @atom:*_b*_a013*_d*_i* @angle:003_105_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a010*_d*_i* @angle:003_105_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a013*_d*_i* @angle:003_105_045 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a045*_d*_i* @angle:045_105_047 @atom:*_b*_a045*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a047*_d*_i* @angle:013_105_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a047*_d*_i* @angle:003_105_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a047*_d*_i* @angle:003_105_051 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a051*_d*_i* @angle:047_105_051 @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a051*_d*_i* @angle:045_105_060 @atom:*_b*_a045*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* @angle:006_105_060 @atom:*_b*_a006*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* @angle:010_105_060 @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* @angle:013_105_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* @angle:051_105_060 @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* @angle:045_105_062 @atom:*_b*_a045*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* @angle:060_105_062 @atom:*_b*_a060*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* @angle:006_105_062 @atom:*_b*_a006*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* @angle:010_105_062 @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* @angle:013_105_062 @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* @angle:051_105_062 @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* @angle:004_106_024 @atom:*_b*_a004*_d*_i* @atom:*_b*_a106*_d*_i* @atom:*_b*_a024*_d*_i* @angle:024_106_024 @atom:*_b*_a024*_d*_i* @atom:*_b*_a106*_d*_i* @atom:*_b*_a024*_d*_i* @angle:013_107_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a107*_d*_i* @atom:*_b*_a013*_d*_i* @angle:003_107_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i* @atom:*_b*_a013*_d*_i* @angle:001_108_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a013*_d*_i* @angle:013_108_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a013*_d*_i* @angle:013_108_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a020*_d*_i* @angle:020_108_020 @atom:*_b*_a020*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a020*_d*_i* @angle:013_108_021 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a021*_d*_i* @angle:045_108_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a045*_d*_i* @angle:013_108_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a045*_d*_i* @angle:046_108_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a046*_d*_i* @angle:013_108_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a046*_d*_i* @angle:013_108_065 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a065*_d*_i* @angle:013_108_066 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a066*_d*_i* @angle:013_108_108 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a108*_d*_i* @angle:046_109_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a048*_d*_i* @angle:046_109_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a050*_d*_i* @angle:013_109_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a050*_d*_i* @angle:046_109_109 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* @angle:013_109_109 @atom:*_b*_a013*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* @angle:050_109_109 @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* @angle:048_109_109 @atom:*_b*_a048*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* @angle:004_110_047 @atom:*_b*_a004*_d*_i* @atom:*_b*_a110*_d*_i* @atom:*_b*_a047*_d*_i* @angle:047_110_047 @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* @atom:*_b*_a047*_d*_i* } #(end of angles by type) # ----------- Dihedral Interactions: ------------ # http://lammps.sandia.gov/doc/dihedral_opls.html # Syntax: # dihedral_coeff DihedralTypeName parameters... write_once("In Settings") { dihedral_coeff @dihedral:X_002_002_002 -2.5 1.25 3.1 0.0 dihedral_coeff @dihedral:X_002_002_006 -2.5 1.25 3.1 0.0 dihedral_coeff @dihedral:001_002_002_002 -2.0 0.7 3.0 0.0 dihedral_coeff @dihedral:001_002_002_006 -2.0 0.7 3.0 0.0 dihedral_coeff @dihedral:002_002_002_002 -3.4 1.25 3.1 0.0 dihedral_coeff @dihedral:002_002_002_006 -3.4 1.25 3.1 0.0 dihedral_coeff @dihedral:002_002_002_010 -3.4 1.25 3.1 0.0 dihedral_coeff @dihedral:002_002_002_013 -3.4 1.25 3.1 0.0 dihedral_coeff @dihedral:002_002_002_065 -2.0 0.5 3.25 0.0 dihedral_coeff @dihedral:006_002_002_006 -3.4 1.25 3.1 0.0 dihedral_coeff @dihedral:006_002_002_065 -2.0 0.5 3.25 0.0 dihedral_coeff @dihedral:010_002_002_010 -3.4 1.25 3.1 0.0 dihedral_coeff @dihedral:002_002_005_007 0.3 0.0 1.3 0.0 dihedral_coeff @dihedral:006_002_005_007 0.3 0.0 1.3 0.0 dihedral_coeff @dihedral:010_002_005_007 0.3 0.0 1.3 0.0 dihedral_coeff @dihedral:X_002_010_002 -2.5 1.25 3.1 0.0 dihedral_coeff @dihedral:002_002_010_002 -3.4 1.25 3.1 0.0 dihedral_coeff @dihedral:002_002_013_002 -3.4 1.25 3.1 0.0 dihedral_coeff @dihedral:006_002_020_002 -7.4 3.0 1.8 0.0 dihedral_coeff @dihedral:006_002_020_006 -8.4 3.0 1.8 0.0 dihedral_coeff @dihedral:004_003_003_004 1.6 3.2 0.0 0.0 dihedral_coeff @dihedral:004_003_003_013 0.0 0.5 0.0 0.0 dihedral_coeff @dihedral:004_003_003_024 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:004_003_003_046 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:013_003_003_013 0.7 -1.5 0.0 0.0 dihedral_coeff @dihedral:013_003_003_024 -0.5 0.2 0.0 0.0 dihedral_coeff @dihedral:013_003_003_046 0.8 -0.76 0.0 0.0 dihedral_coeff @dihedral:024_003_003_046 -0.9 0.3 0.0 0.0 dihedral_coeff @dihedral:046_003_003_046 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:003_003_005_007 3.0 5.5 0.0 0.0 dihedral_coeff @dihedral:004_003_005_007 0.0 5.0 0.0 0.0 dihedral_coeff @dihedral:013_003_005_007 1.5 5.5 0.0 0.0 dihedral_coeff @dihedral:024_003_005_007 -2.0 5.0 0.0 0.0 dihedral_coeff @dihedral:046_003_005_007 1.5 5.5 0.0 0.0 dihedral_coeff @dihedral:048_003_005_007 4.0 5.0 0.0 0.0 dihedral_coeff @dihedral:001_003_013_013 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:001_003_013_046 0.0 0.0 0.36 0.0 dihedral_coeff @dihedral:003_003_013_046 0.0 0.0 0.085 0.0 dihedral_coeff @dihedral:004_003_013_X 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:004_003_013_013 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:004_003_013_021 -0.65 0.0 0.0 0.0 dihedral_coeff @dihedral:004_003_013_044 0.0 0.82 0.0 0.0 dihedral_coeff @dihedral:004_003_013_024 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:004_003_013_046 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:004_003_013_048 0.0 0.546 0.0 0.0 dihedral_coeff @dihedral:005_003_013_013 0.0 1.412 0.0 0.0 dihedral_coeff @dihedral:005_003_013_044 5.26 0.82 0.0 0.0 dihedral_coeff @dihedral:005_003_013_046 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:013_003_013_013 1.454 -0.144 -0.775 0.0 dihedral_coeff @dihedral:013_003_013_046 0.0 0.0 0.275 0.0 dihedral_coeff @dihedral:020_003_013_013 0.0 0.0 -0.553 0.0 dihedral_coeff @dihedral:020_003_013_046 0.0 0.0 0.132 0.0 dihedral_coeff @dihedral:021_003_013_013 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:021_003_013_046 0.0 0.0 0.36 0.0 dihedral_coeff @dihedral:024_003_013_013 1.173 0.189 -1.2 0.0 dihedral_coeff @dihedral:024_003_013_021 0.65 0.0 0.0 0.0 dihedral_coeff @dihedral:024_003_013_024 1.816 1.222 1.581 0.0 dihedral_coeff @dihedral:024_003_013_046 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:046_003_013_013 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:046_003_013_046 0.0 0.0 0.36 0.0 dihedral_coeff @dihedral:048_003_013_046 0.0 0.0 0.275 0.0 dihedral_coeff @dihedral:052_003_013_013 0.0 0.82 0.0 0.0 dihedral_coeff @dihedral:052_003_013_044 0.0 0.82 0.0 0.0 dihedral_coeff @dihedral:052_003_013_046 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:065_003_013_013 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:065_003_013_046 0.0 0.0 0.36 0.0 dihedral_coeff @dihedral:107_003_013_046 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:004_003_020_013 0.0 5.124 0.0 0.0 dihedral_coeff @dihedral:004_003_020_048 0.0 5.0 0.0 0.0 dihedral_coeff @dihedral:013_003_020_013 4.669 5.124 0.0 0.0 dihedral_coeff @dihedral:013_003_020_048 1.5 5.0 0.0 0.0 dihedral_coeff @dihedral:024_003_020_013 -2.0 5.0 0.0 0.0 dihedral_coeff @dihedral:046_003_020_013 4.669 5.124 0.0 0.0 dihedral_coeff @dihedral:048_003_020_013 4.0 5.0 0.0 0.0 dihedral_coeff @dihedral:003_003_024_013 0.4 4.9 0.0 0.0 dihedral_coeff @dihedral:003_003_024_045 0.0 4.9 0.0 0.0 dihedral_coeff @dihedral:004_003_024_005 0.0 6.603 0.0 0.0 dihedral_coeff @dihedral:004_003_024_013 0.0 6.089 0.0 0.0 dihedral_coeff @dihedral:004_003_024_045 0.0 4.9 0.0 0.0 dihedral_coeff @dihedral:004_003_024_047 0.0 6.089 0.0 0.0 dihedral_coeff @dihedral:004_003_024_048 0.0 6.089 0.0 0.0 dihedral_coeff @dihedral:004_003_024_091 0.0 6.089 0.0 0.0 dihedral_coeff @dihedral:005_003_024_013 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:005_003_024_045 0.0 4.9 0.0 0.0 dihedral_coeff @dihedral:013_003_024_005 4.542 6.603 1.045 0.0 dihedral_coeff @dihedral:013_003_024_013 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:013_003_024_045 0.0 4.9 0.0 0.0 dihedral_coeff @dihedral:013_003_024_048 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:020_003_024_013 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:020_003_024_045 0.0 4.9 0.0 0.0 dihedral_coeff @dihedral:024_003_024_003 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:024_003_024_013 4.6 0.0 0.0 0.0 dihedral_coeff @dihedral:024_003_024_045 0.0 4.9 0.0 0.0 dihedral_coeff @dihedral:046_003_024_013 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:046_003_024_045 0.0 4.9 0.0 0.0 dihedral_coeff @dihedral:047_003_024_045 0.0 4.9 0.0 0.0 dihedral_coeff @dihedral:048_003_024_045 0.0 4.9 0.0 0.0 dihedral_coeff @dihedral:048_003_024_048 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:048_003_024_084 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:048_003_024_087 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:084_003_024_048 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:084_003_024_084 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:084_003_024_087 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:087_003_024_045 0.0 4.9 0.0 0.0 dihedral_coeff @dihedral:087_003_024_048 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:087_003_024_084 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:087_003_024_087 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:X_003_047_013 0.9 0.23 -0.505 0.0 dihedral_coeff @dihedral:004_003_047_046 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:004_003_047_047 2.5 6.0 0.0 0.0 dihedral_coeff @dihedral:005_003_047_047 3.2 -3.0 0.0 0.0 dihedral_coeff @dihedral:024_003_047_046 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:024_003_047_047 2.0 0.0 0.0 0.0 dihedral_coeff @dihedral:107_003_047_046 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:107_003_047_047 2.0 0.0 0.0 0.0 dihedral_coeff @dihedral:004_003_048_048 0.0 2.1 0.0 0.0 dihedral_coeff @dihedral:005_003_048_048 0.0 2.1 0.0 0.0 dihedral_coeff @dihedral:013_003_048_048 0.0 0.2 0.0 0.0 dihedral_coeff @dihedral:020_003_048_048 0.0 2.1 0.0 0.0 dihedral_coeff @dihedral:024_003_048_048 0.0 1.1 0.0 0.0 dihedral_coeff @dihedral:046_003_048_048 0.0 0.2 0.0 0.0 dihedral_coeff @dihedral:X_003_050_013 0.9 0.23 -0.505 0.0 dihedral_coeff @dihedral:004_003_050_047 2.5 6.0 0.0 0.0 dihedral_coeff @dihedral:005_003_050_047 3.2 -3.0 0.0 0.0 dihedral_coeff @dihedral:013_003_050_047 0.8 -3.0 0.0 0.0 dihedral_coeff @dihedral:013_003_056_X 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:013_003_056_013 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:046_003_056_X 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:046_003_056_045 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:X_003_060_X 0.0 7.0 0.0 0.0 dihedral_coeff @dihedral:004_003_060_X 0.0 7.0 0.0 0.0 dihedral_coeff @dihedral:004_003_082_X 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:004_003_082_057 2.0 1.0 0.0 0.0 dihedral_coeff @dihedral:004_003_082_061 0.0 1.0 0.0 0.0 dihedral_coeff @dihedral:082_003_082_057 -2.0 1.0 0.0 0.0 dihedral_coeff @dihedral:082_003_082_061 0.0 1.0 0.0 0.0 dihedral_coeff @dihedral:004_003_084_020 -0.75 1.5 0.0 0.0 dihedral_coeff @dihedral:004_003_084_087 0.75 1.5 0.0 0.0 dihedral_coeff @dihedral:084_003_084_020 0.0 1.5 0.0 0.0 dihedral_coeff @dihedral:084_003_084_087 0.0 1.5 0.0 0.0 dihedral_coeff @dihedral:048_003_086_048 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:X_003_087_X 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:004_003_087_084 0.0 2.1 0.0 0.0 dihedral_coeff @dihedral:004_003_087_087 0.0 2.1 0.0 0.0 dihedral_coeff @dihedral:024_003_087_084 0.0 1.1 0.0 0.0 dihedral_coeff @dihedral:024_003_087_087 0.0 1.1 0.0 0.0 dihedral_coeff @dihedral:004_003_107_013 0.0 4.9 0.0 0.0 dihedral_coeff @dihedral:013_003_107_013 0.0 4.9 0.0 0.0 dihedral_coeff @dihedral:004_003_109_109 2.5 6.0 0.0 0.0 dihedral_coeff @dihedral:005_003_109_109 3.2 -3.0 0.0 0.0 dihedral_coeff @dihedral:X_004_106_X 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:007_005_010_002 0.3 0.0 0.5 0.0 dihedral_coeff @dihedral:007_005_010_006 0.3 0.0 0.5 0.0 dihedral_coeff @dihedral:007_005_013_002 0.0 0.0 0.2 0.0 dihedral_coeff @dihedral:007_005_013_006 0.0 0.0 0.2 0.0 dihedral_coeff @dihedral:007_005_013_013 -0.356 -0.174 0.492 0.0 dihedral_coeff @dihedral:007_005_013_046 0.0 0.0 0.352 0.0 dihedral_coeff @dihedral:007_005_013_047 -0.9 0.0 0.0 0.0 dihedral_coeff @dihedral:007_005_013_048 -0.9 0.0 0.0 0.0 dihedral_coeff @dihedral:007_005_013_050 -0.9 0.0 0.0 0.0 dihedral_coeff @dihedral:007_005_044_013 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:007_005_044_045 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:007_005_024_003 5.519 -6.7 0.581 0.0 dihedral_coeff @dihedral:007_005_024_045 2.722 -5.154 0.0 0.0 dihedral_coeff @dihedral:007_005_047_047 0.0 1.682 0.0 0.0 dihedral_coeff @dihedral:007_005_048_048 0.0 1.682 0.0 0.0 dihedral_coeff @dihedral:007_005_051_020 -1.257 -1.806 0.003 0.0 dihedral_coeff @dihedral:007_005_056_003 3.0 3.0 0.0 0.0 dihedral_coeff @dihedral:007_005_064_004 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:007_005_064_005 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:007_005_079_013 -0.75 0.0 0.0 0.0 dihedral_coeff @dihedral:007_005_079_023 0.75 0.0 0.0 0.0 dihedral_coeff @dihedral:007_005_079_048 2.0 0.0 0.0 0.0 dihedral_coeff @dihedral:X_013_013_003 -4.344 -1.714 0.0 0.0 dihedral_coeff 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@dihedral:049_048_088_049 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:056_048_101_013 0.0 3.651 0.0 0.0 dihedral_coeff @dihedral:048_048_102_103 0.0 1.15 0.0 0.0 dihedral_coeff @dihedral:048_048_109_013 0.205 -0.531 0.0 0.0 dihedral_coeff @dihedral:048_048_109_046 0.0 0.0 -0.372 0.0 dihedral_coeff @dihedral:048_048_109_109 1.241 3.353 -0.286 0.0 dihedral_coeff @dihedral:X_050_050_049 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:003_050_050_003 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:013_050_050_013 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:013_050_050_046 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:013_050_050_047 0.0 0.0 -0.372 0.0 dihedral_coeff @dihedral:046_050_050_046 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:046_050_050_047 0.0 0.0 -0.372 0.0 dihedral_coeff @dihedral:047_050_050_047 1.423 4.055 0.858 0.0 dihedral_coeff @dihedral:013_050_109_013 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:013_050_109_109 0.0 0.0 -0.372 0.0 dihedral_coeff @dihedral:046_050_109_013 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:046_050_109_046 0.0 0.0 0.3 0.0 dihedral_coeff @dihedral:046_050_109_109 0.0 0.0 -0.372 0.0 dihedral_coeff @dihedral:047_050_109_013 0.0 0.0 -0.372 0.0 dihedral_coeff @dihedral:047_050_109_046 0.0 0.0 -0.372 0.0 dihedral_coeff @dihedral:047_050_109_109 1.423 4.055 0.858 0.0 dihedral_coeff @dihedral:013_053_082_061 0.0 2.1 0.0 0.0 dihedral_coeff @dihedral:048_053_082_061 0.0 2.1 0.0 0.0 dihedral_coeff @dihedral:045_055_059_X 0.0 2.03 0.0 0.0 dihedral_coeff @dihedral:013_056_056_013 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:013_056_056_048 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:048_056_056_048 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_056_059_X 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_056_059_049 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_056_060_X 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_056_062_X 0.0 10.0 0.0 0.0 dihedral_coeff @dihedral:X_056_082_X 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:048_056_086_048 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:048_056_086_086 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_057_060_X 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:045_057_060_X 0.0 5.0 0.0 0.0 dihedral_coeff @dihedral:X_057_061_X 0.0 10.0 0.0 0.0 dihedral_coeff @dihedral:X_057_062_X 0.0 10.0 0.0 0.0 dihedral_coeff @dihedral:X_057_081_X 0.0 3.05 0.0 0.0 dihedral_coeff @dihedral:X_057_082_X 0.0 4.65 0.0 0.0 dihedral_coeff @dihedral:X_057_082_049 0.0 10.0 0.0 0.0 dihedral_coeff @dihedral:045_057_082_X 0.0 5.0 0.0 0.0 dihedral_coeff @dihedral:X_057_084_X 0.0 2.8 0.0 0.0 dihedral_coeff @dihedral:045_057_084_X 0.0 5.0 0.0 0.0 dihedral_coeff @dihedral:061_057_086_048 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:084_057_086_048 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:X_060_060_X 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_060_061_X 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_060_080_X 0.0 3.35 0.0 0.0 dihedral_coeff @dihedral:X_060_081_X 0.0 6.0 0.0 0.0 dihedral_coeff @dihedral:X_060_087_X 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:048_060_087_084 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:060_060_087_084 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_061_061_X 0.0 10.0 0.0 0.0 dihedral_coeff @dihedral:X_061_062_X 0.0 10.0 0.0 0.0 dihedral_coeff @dihedral:X_061_082_X 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_061_082_049 0.0 10.0 0.0 0.0 dihedral_coeff @dihedral:083_061_082_016 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:088_061_082_016 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:088_061_082_020 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_061_083_X 0.0 4.8 0.0 0.0 dihedral_coeff @dihedral:082_061_083_049 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:082_061_083_084 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_061_084_X 0.0 10.0 0.0 0.0 dihedral_coeff @dihedral:X_061_088_X 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:082_061_088_084 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_080_084_X 0.0 13.05 0.0 0.0 dihedral_coeff @dihedral:X_082_084_X 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:016_082_086_048 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:020_082_086_048 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:057_082_086_048 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:061_082_086_048 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:X_082_087_X 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_083_084_X 0.0 10.75 0.0 0.0 dihedral_coeff @dihedral:X_083_084_049 0.0 10.75 0.0 0.0 dihedral_coeff @dihedral:049_083_084_X 0.0 10.75 0.0 0.0 dihedral_coeff @dihedral:049_083_084_016 0.0 10.75 0.0 0.0 dihedral_coeff @dihedral:049_083_084_049 0.0 10.75 0.0 0.0 dihedral_coeff @dihedral:061_083_084_016 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:061_083_084_020 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:061_083_084_049 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_083_086_048 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:061_083_086_048 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:061_083_087_X 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:084_083_087_X 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:X_084_084_X 0.0 10.75 0.0 0.0 dihedral_coeff @dihedral:X_084_084_049 0.0 10.75 0.0 0.0 dihedral_coeff @dihedral:016_084_084_049 0.0 10.75 0.0 0.0 dihedral_coeff @dihedral:049_084_084_049 0.0 10.75 0.0 0.0 dihedral_coeff @dihedral:X_084_086_048 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:016_084_086_048 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:020_084_086_048 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:057_084_086_048 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:X_084_087_X 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_084_087_049 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:049_084_087_049 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_084_088_049 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:016_084_088_049 0.0 10.75 0.0 0.0 dihedral_coeff @dihedral:016_084_088_061 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:020_084_088_061 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:049_084_088_X 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:049_084_088_061 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:048_086_086_048 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:048_086_086_056 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:048_086_087_X 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:048_086_088_X 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:048_086_088_061 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:056_086_088_X 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:X_087_087_020 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:X_087_087_057 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:X_087_087_087 0.0 2.17 0.0 0.0 dihedral_coeff @dihedral:049_087_087_049 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:004_089_090_013 0.0 6.089 0.0 0.0 dihedral_coeff @dihedral:004_089_090_045 0.0 4.9 0.0 0.0 dihedral_coeff @dihedral:004_089_090_048 0.0 6.089 0.0 0.0 dihedral_coeff @dihedral:004_089_090_091 0.0 20.0 0.0 0.0 dihedral_coeff @dihedral:091_089_090_013 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:091_089_090_045 0.0 4.9 0.0 0.0 dihedral_coeff @dihedral:091_089_090_048 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:091_089_090_091 2.3 6.089 0.0 0.0 dihedral_coeff @dihedral:X_089_091_X 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:004_089_091_046 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:004_089_091_091 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:090_089_091_046 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:090_089_091_091 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:X_090_091_X 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:X_090_091_046 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:X_090_091_091 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:X_091_091_X 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:X_091_091_024 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:013_091_091_013 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:013_091_091_046 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:046_091_091_046 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:046_091_091_091 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:091_091_091_091 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:X_109_109_X 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:013_109_109_013 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:013_109_109_046 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:013_109_109_048 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:013_109_109_050 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:013_109_109_109 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:046_109_109_046 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:046_109_109_048 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:046_109_109_050 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:046_109_109_109 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:048_109_109_048 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:048_109_109_050 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:048_109_109_109 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:050_109_109_050 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:050_109_109_109 0.0 14.0 0.0 0.0 dihedral_coeff @dihedral:109_109_109_109 1.423 4.055 0.858 0.0 dihedral_coeff @dihedral:024_003_013_053 1.816 1.222 1.581 0.0 dihedral_coeff @dihedral:052_003_013_024 0.0 0.82 0.0 0.0 dihedral_coeff @dihedral:003_013_013_053 1.0 0.0 0.0 0.0 dihedral_coeff @dihedral:003_013_013_083 -1.697 -0.456 0.585 0.0 dihedral_coeff @dihedral:003_013_013_084 -1.697 -0.456 0.585 0.0 dihedral_coeff @dihedral:003_013_013_085 -1.697 -0.456 0.585 0.0 dihedral_coeff @dihedral:005_013_013_053 6.28 -1.467 2.03 0.0 dihedral_coeff @dihedral:015_013_013_053 1.428 0.086 0.029 0.0 dihedral_coeff @dihedral:016_013_013_053 1.428 0.086 0.029 0.0 dihedral_coeff @dihedral:013_013_013_055 2.732 -0.229 0.485 0.0 dihedral_coeff @dihedral:024_013_013_083 0.845 -0.962 0.713 0.0 dihedral_coeff @dihedral:053_013_013_083 1.0 0.0 0.0 0.0 dihedral_coeff @dihedral:024_013_013_084 0.845 -0.962 0.713 0.0 dihedral_coeff @dihedral:053_013_013_084 1.0 0.0 0.0 0.0 dihedral_coeff @dihedral:024_013_013_085 0.845 -0.962 0.713 0.0 dihedral_coeff @dihedral:046_013_013_085 0.0 0.0 0.462 0.0 dihedral_coeff @dihedral:053_013_013_085 1.0 0.0 0.0 0.0 dihedral_coeff @dihedral:003_013_053_013 1.438 -0.124 0.264 0.0 dihedral_coeff @dihedral:003_013_053_054 0.0 0.0 0.347 0.0 dihedral_coeff @dihedral:013_013_053_054 0.0 0.0 0.347 0.0 dihedral_coeff @dihedral:046_013_055_054 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:013_013_085_X 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:013_013_085_057 1.7 -0.6 0.0 0.0 dihedral_coeff @dihedral:046_013_085_X 0.0 0.0 0.0 0.0 dihedral_coeff @dihedral:055_048_055_054 0.0 3.9 0.0 0.0 dihedral_coeff @dihedral:X_048_081_X 0.0 7.25 0.0 0.0 dihedral_coeff @dihedral:X_057_085_X 0.0 5.0 0.0 0.0 dihedral_coeff @dihedral:X_085_085_X 0.0 10.75 0.0 0.0 dihedral_coeff @dihedral:013_013_013_020 1.3 -0.05 0.2 0.0 dihedral_coeff @dihedral:013_013_013_047 1.3 -0.05 0.2 0.0 } #(end of dihedral_coeffs) # Rules for creating dihedral interactions according to atom type: # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 # (* = wildcard) write_once("Data Dihedrals By Type") { @dihedral:X_002_002_002 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @dihedral:X_002_002_006 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* @dihedral:001_002_002_002 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @dihedral:001_002_002_006 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* @dihedral:002_002_002_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @dihedral:002_002_002_006 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* @dihedral:002_002_002_010 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* @dihedral:002_002_002_013 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d013*_i* @dihedral:002_002_002_065 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d065*_i* @dihedral:006_002_002_006 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* @dihedral:006_002_002_065 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d065*_i* @dihedral:010_002_002_010 @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* @dihedral:002_002_005_007 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* @dihedral:006_002_005_007 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* @dihedral:010_002_005_007 @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* @dihedral:X_002_010_002 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* @dihedral:002_002_010_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* @dihedral:002_002_013_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d002*_i* @dihedral:006_002_020_002 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d002*_i* @dihedral:006_002_020_006 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d006*_i* @dihedral:004_003_003_004 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d004*_i* @dihedral:004_003_003_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @dihedral:004_003_003_024 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @dihedral:004_003_003_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* @dihedral:013_003_003_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_003_003_024 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @dihedral:013_003_003_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* @dihedral:024_003_003_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* @dihedral:046_003_003_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* @dihedral:003_003_005_007 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* @dihedral:004_003_005_007 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* @dihedral:013_003_005_007 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* @dihedral:024_003_005_007 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* @dihedral:046_003_005_007 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* @dihedral:048_003_005_007 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* @dihedral:001_003_013_013 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:001_003_013_046 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:003_003_013_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:004_003_013_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:* @dihedral:004_003_013_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:004_003_013_021 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* @dihedral:004_003_013_044 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @dihedral:004_003_013_024 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @dihedral:004_003_013_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:004_003_013_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @dihedral:005_003_013_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:005_003_013_044 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @dihedral:005_003_013_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:013_003_013_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_003_013_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:020_003_013_013 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:020_003_013_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:021_003_013_013 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:021_003_013_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:024_003_013_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:024_003_013_021 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* @dihedral:024_003_013_024 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @dihedral:024_003_013_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:046_003_013_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_003_013_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:048_003_013_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:052_003_013_013 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:052_003_013_044 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @dihedral:052_003_013_046 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:065_003_013_013 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:065_003_013_046 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:107_003_013_046 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:004_003_020_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @dihedral:004_003_020_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_003_020_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_003_020_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @dihedral:024_003_020_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_003_020_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @dihedral:048_003_020_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @dihedral:003_003_024_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @dihedral:003_003_024_045 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* @dihedral:004_003_024_005 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d005*_i* @dihedral:004_003_024_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @dihedral:004_003_024_045 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* @dihedral:004_003_024_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d047*_i* @dihedral:004_003_024_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @dihedral:004_003_024_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @dihedral:005_003_024_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @dihedral:005_003_024_045 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* @dihedral:013_003_024_005 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d005*_i* @dihedral:013_003_024_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_003_024_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* @dihedral:013_003_024_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @dihedral:020_003_024_013 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @dihedral:020_003_024_045 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* @dihedral:024_003_024_003 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @dihedral:024_003_024_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @dihedral:024_003_024_045 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* @dihedral:046_003_024_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_003_024_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* @dihedral:047_003_024_045 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* @dihedral:048_003_024_045 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* @dihedral:048_003_024_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @dihedral:048_003_024_084 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @dihedral:048_003_024_087 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* @dihedral:084_003_024_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @dihedral:084_003_024_084 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @dihedral:084_003_024_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* @dihedral:087_003_024_045 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* @dihedral:087_003_024_048 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @dihedral:087_003_024_084 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @dihedral:087_003_024_087 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* @dihedral:X_003_047_013 @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @dihedral:004_003_047_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:004_003_047_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @dihedral:005_003_047_047 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @dihedral:024_003_047_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:024_003_047_047 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @dihedral:107_003_047_046 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:107_003_047_047 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @dihedral:004_003_048_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:005_003_048_048 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_003_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:020_003_048_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:024_003_048_048 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:046_003_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:X_003_050_013 @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* @dihedral:004_003_050_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* @dihedral:005_003_050_047 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* @dihedral:013_003_050_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* @dihedral:013_003_056_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:* @dihedral:013_003_056_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_003_056_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:* @dihedral:046_003_056_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d045*_i* @dihedral:X_003_060_X @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d060*_i* @atom:* @dihedral:004_003_060_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d060*_i* @atom:* @dihedral:004_003_082_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:* @dihedral:004_003_082_057 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d057*_i* @dihedral:004_003_082_061 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @dihedral:082_003_082_057 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d057*_i* @dihedral:082_003_082_061 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @dihedral:004_003_084_020 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @dihedral:004_003_084_087 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @dihedral:084_003_084_020 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @dihedral:084_003_084_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @dihedral:048_003_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:X_003_087_X @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:* @dihedral:004_003_087_084 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* @dihedral:004_003_087_087 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @dihedral:024_003_087_084 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* @dihedral:024_003_087_087 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @dihedral:004_003_107_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_003_107_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* @dihedral:004_003_109_109 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @dihedral:005_003_109_109 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @dihedral:X_004_106_X @atom:* @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d106*_i* @atom:* @dihedral:007_005_010_002 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* @dihedral:007_005_010_006 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d006*_i* @dihedral:007_005_013_002 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d002*_i* @dihedral:007_005_013_006 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d006*_i* @dihedral:007_005_013_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:007_005_013_046 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:007_005_013_047 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @dihedral:007_005_013_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @dihedral:007_005_013_050 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @dihedral:007_005_044_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @dihedral:007_005_044_045 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* @dihedral:007_005_024_003 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @dihedral:007_005_024_045 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* @dihedral:007_005_047_047 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @dihedral:007_005_048_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:007_005_051_020 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i* @dihedral:007_005_056_003 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d003*_i* @dihedral:007_005_064_004 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d004*_i* @dihedral:007_005_064_005 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d005*_i* @dihedral:007_005_079_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* @dihedral:007_005_079_023 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* @dihedral:007_005_079_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* @dihedral:X_013_013_003 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @dihedral:X_013_013_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:X_013_013_024 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @dihedral:001_013_013_001 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d001*_i* @dihedral:001_013_013_005 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i* @dihedral:001_013_013_013 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:001_013_013_046 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:003_013_013_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @dihedral:003_013_013_005 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i* @dihedral:003_013_013_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:003_013_013_015 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* @dihedral:003_013_013_016 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @dihedral:003_013_013_024 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @dihedral:003_013_013_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:003_013_013_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @dihedral:003_013_013_080 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @dihedral:005_013_013_005 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i* @dihedral:005_013_013_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:005_013_013_020 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @dihedral:005_013_013_044 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @dihedral:005_013_013_024 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @dihedral:005_013_013_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:013_013_013_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_013_013_015 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* @dihedral:013_013_013_016 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @dihedral:013_013_013_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @dihedral:013_013_013_021 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* @dihedral:013_013_013_044 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @dihedral:013_013_013_024 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @dihedral:013_013_013_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:013_013_013_051 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @dihedral:013_013_013_053 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @dihedral:013_013_013_065 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d065*_i* @dihedral:013_013_013_066 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d066*_i* @dihedral:013_013_013_079 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @dihedral:013_013_013_107 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @dihedral:013_013_013_108 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @dihedral:015_013_013_046 @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:016_013_013_046 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:019_013_013_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:020_013_013_020 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @dihedral:020_013_013_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:021_013_013_021 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* @dihedral:021_013_013_044 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @dihedral:021_013_013_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:044_013_013_044 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @dihedral:044_013_013_046 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:044_013_013_048 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @dihedral:024_013_013_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:024_013_013_048 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @dihedral:024_013_013_080 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @dihedral:046_013_013_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* @dihedral:046_013_013_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @dihedral:046_013_013_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @dihedral:046_013_013_051 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @dihedral:046_013_013_053 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @dihedral:046_013_013_055 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @dihedral:046_013_013_059 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @dihedral:046_013_013_062 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* @dihedral:046_013_013_065 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d065*_i* @dihedral:046_013_013_066 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d066*_i* @dihedral:046_013_013_079 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @dihedral:046_013_013_080 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @dihedral:046_013_013_082 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* @dihedral:046_013_013_083 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @dihedral:046_013_013_084 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @dihedral:046_013_013_087 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @dihedral:046_013_013_088 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* @dihedral:046_013_013_102 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* @dihedral:046_013_013_104 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* @dihedral:046_013_013_107 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @dihedral:046_013_013_108 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @dihedral:046_013_013_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @dihedral:048_013_013_053 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @dihedral:108_013_013_108 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @dihedral:013_013_015_017 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d017*_i* @dihedral:046_013_015_017 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d017*_i* @dihedral:013_013_016_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_013_016_016 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i* @dihedral:046_013_016_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_013_016_016 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i* @dihedral:046_013_016_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* @dihedral:X_013_018_019 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d019*_i* @dihedral:046_013_018_019 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d019*_i* @dihedral:X_013_019_018 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* @dihedral:X_013_019_019 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @dihedral:013_013_019_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @dihedral:046_013_019_019 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @dihedral:X_013_020_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @dihedral:056_013_020_013 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @dihedral:057_013_020_013 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_013_020_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @dihedral:013_013_020_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_013_020_064 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @dihedral:046_013_020_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:* @dihedral:046_013_020_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @dihedral:046_013_020_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @dihedral:046_013_020_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @dihedral:046_013_020_051 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @dihedral:046_013_020_064 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @dihedral:X_013_024_045 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* @dihedral:003_013_024_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @dihedral:003_013_024_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @dihedral:003_013_024_045 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* @dihedral:013_013_024_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @dihedral:013_013_024_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_013_024_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* @dihedral:013_013_024_059 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @dihedral:013_013_024_079 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @dihedral:013_013_024_091 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @dihedral:046_013_024_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @dihedral:046_013_024_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_013_024_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* @dihedral:046_013_024_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @dihedral:046_013_024_079 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @dihedral:048_013_024_059 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @dihedral:013_013_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_013_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* @dihedral:046_013_044_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_013_044_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* @dihedral:046_013_044_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @dihedral:X_013_047_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @dihedral:X_013_047_046 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:X_013_047_047 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @dihedral:X_013_047_050 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @dihedral:001_013_047_047 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @dihedral:013_013_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_013_047_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @dihedral:013_013_047_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @dihedral:046_013_047_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_013_047_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:046_013_047_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @dihedral:046_013_047_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @dihedral:046_013_047_110 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* @dihedral:047_013_047_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @dihedral:047_013_047_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:X_013_048_048 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:001_013_048_048 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_013_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_013_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @dihedral:021_013_048_048 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:046_013_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:064_013_048_048 @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:065_013_048_048 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:X_013_050_047 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* @dihedral:013_013_050_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @dihedral:046_013_050_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* @dihedral:046_013_050_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @dihedral:046_013_050_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @dihedral:013_013_051_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:* @dihedral:013_013_051_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d046*_i* @dihedral:046_013_051_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i* @dihedral:013_013_053_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_013_053_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d045*_i* @dihedral:046_013_053_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_013_053_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d045*_i* @dihedral:046_013_053_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d048*_i* @dihedral:046_013_053_054 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* @dihedral:013_013_055_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* @dihedral:013_013_055_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_013_055_054 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i* @dihedral:046_013_055_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_013_055_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* @dihedral:046_013_055_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_013_056_018 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d018*_i* @dihedral:X_013_057_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:* @dihedral:013_013_057_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:* @dihedral:013_013_057_062 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i* @dihedral:013_013_057_082 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @dihedral:020_013_057_X @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:* @dihedral:020_013_057_062 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i* @dihedral:020_013_057_082 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @dihedral:013_013_059_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:* @dihedral:013_013_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i* @dihedral:046_013_059_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:* @dihedral:013_013_062_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* @atom:* @dihedral:046_013_062_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* @atom:* @dihedral:046_013_064_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i* @dihedral:046_013_064_052 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* @dihedral:048_013_064_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i* @dihedral:048_013_064_052 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* @dihedral:X_013_079_023 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* @dihedral:X_013_079_024 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d024*_i* @dihedral:013_013_079_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_013_079_023 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* @dihedral:046_013_079_005 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d005*_i* @dihedral:046_013_079_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_013_079_023 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* @dihedral:046_013_079_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_013_080_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:* @dihedral:013_013_080_060 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d060*_i* @dihedral:013_013_080_084 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i* @dihedral:046_013_080_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:* @dihedral:046_013_080_060 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d060*_i* @dihedral:046_013_080_084 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i* @dihedral:013_013_082_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* @atom:* @dihedral:046_013_082_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* @atom:* @dihedral:013_013_083_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @atom:* @dihedral:046_013_083_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @atom:* @dihedral:001_013_084_X @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* @dihedral:013_013_084_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* @dihedral:013_013_084_057 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d057*_i* @dihedral:021_013_084_X @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* @dihedral:046_013_084_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* @dihedral:001_013_087_X @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* @dihedral:013_013_087_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* @dihedral:021_013_087_X @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* @dihedral:046_013_087_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* @dihedral:013_013_088_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* @atom:* @dihedral:046_013_088_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* @atom:* @dihedral:X_013_090_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d090*_i* @atom:* @dihedral:046_013_090_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d090*_i* @atom:* @dihedral:046_013_091_091 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @dihedral:013_013_095_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d095*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_013_095_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d095*_i* @atom:*_b*_a*_d046*_i* @dihedral:013_013_102_103 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i* @dihedral:046_013_102_103 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i* @dihedral:013_013_104_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_013_104_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* @atom:*_b*_a*_d013*_i* @dihedral:X_013_105_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:* @dihedral:013_013_105_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:* @dihedral:013_013_105_062 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d062*_i* @dihedral:013_013_105_082 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d082*_i* @dihedral:020_013_105_X @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:* @dihedral:020_013_105_062 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d062*_i* @dihedral:020_013_105_082 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d082*_i* @dihedral:003_013_107_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_013_107_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @dihedral:013_013_107_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_013_107_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @dihedral:046_013_107_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_013_107_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_013_108_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_013_108_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d045*_i* @dihedral:046_013_108_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_013_108_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* @dihedral:046_013_108_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d045*_i* @dihedral:013_013_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @dihedral:046_013_109_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_013_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* @dihedral:046_013_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @dihedral:017_015_048_X @atom:*_b*_a*_d017*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d048*_i* @atom:* @dihedral:017_015_048_048 @atom:*_b*_a*_d017*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_016_016_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_016_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_016_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @dihedral:013_016_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i* @dihedral:084_016_082_X @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:* @dihedral:084_016_082_061 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @dihedral:082_016_084_049 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* @dihedral:082_016_084_083 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d083*_i* @dihedral:082_016_084_088 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @dihedral:X_016_091_X @atom:* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d091*_i* @atom:* @dihedral:019_018_048_X @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d048*_i* @atom:* @dihedral:019_018_048_048 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:018_018_056_013 @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* @dihedral:018_018_056_046 @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d046*_i* @dihedral:X_019_019_X @atom:* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:* @dihedral:013_019_019_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_019_019_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d046*_i* @dihedral:013_019_019_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @dihedral:013_019_019_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d109*_i* @dihedral:046_019_019_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @dihedral:046_019_019_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d109*_i* @dihedral:019_019_047_013 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @dihedral:019_019_047_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:019_019_047_047 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @dihedral:013_020_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_020_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* @dihedral:013_020_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_020_047_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:013_020_047_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @dihedral:013_020_047_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @dihedral:003_020_048_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_020_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_020_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @dihedral:064_020_048_048 @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_020_051_005 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d005*_i* @dihedral:013_020_051_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_020_051_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i* @dihedral:013_020_051_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d046*_i* @dihedral:013_020_056_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d003*_i* @dihedral:013_020_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i* @dihedral:X_020_064_052 @atom:* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* @dihedral:013_020_064_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_020_064_052 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* @dihedral:048_020_064_004 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d004*_i* @dihedral:084_020_082_061 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @dihedral:082_020_084_088 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @dihedral:084_020_084_049 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* @dihedral:084_020_084_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @dihedral:108_020_108_013 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* @dihedral:108_020_108_020 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* @dihedral:X_024_048_048 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:003_024_048_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_024_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:045_024_048_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:059_024_048_048 @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:082_024_048_048 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:084_024_048_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:X_024_059_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:* @dihedral:X_024_059_049 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d049*_i* @dihedral:045_024_059_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:* @dihedral:X_024_060_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d060*_i* @atom:* @dihedral:X_024_079_023 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* @dihedral:013_024_079_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* @dihedral:045_024_079_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_024_082_061 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @dihedral:045_024_082_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @dihedral:045_024_082_020 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* @dihedral:045_024_082_061 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @dihedral:048_024_082_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @dihedral:048_024_082_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* @dihedral:048_024_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @dihedral:X_024_084_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:* @dihedral:003_024_084_084 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @dihedral:045_024_084_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @dihedral:045_024_084_020 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @dihedral:048_024_084_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @dihedral:048_024_084_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @dihedral:003_024_086_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:003_024_086_056 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* @dihedral:003_024_086_086 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @dihedral:047_024_086_048 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:047_024_086_056 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* @dihedral:X_024_087_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* @atom:* @dihedral:X_024_088_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d088*_i* @atom:* @dihedral:003_024_091_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* @dihedral:003_024_091_089 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @dihedral:003_024_091_091 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @dihedral:045_024_091_046 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* @dihedral:045_024_091_089 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @dihedral:045_024_091_091 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @dihedral:X_024_106_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d106*_i* @atom:* @dihedral:013_044_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_044_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* @dihedral:045_044_044_045 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* @dihedral:013_044_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:045_044_048_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:059_044_048_048 @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:082_044_048_048 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:084_044_048_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:045_044_082_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @dihedral:045_044_082_061 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @dihedral:048_044_082_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @dihedral:048_044_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @dihedral:047_046_047_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @dihedral:047_046_047_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:X_047_047_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:* @dihedral:X_047_047_019 @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d019*_i* @dihedral:003_047_047_024 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* @dihedral:003_047_047_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:005_047_047_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @dihedral:005_047_047_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:013_047_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_047_047_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d019*_i* @dihedral:013_047_047_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d020*_i* @dihedral:013_047_047_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:019_047_047_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:020_047_047_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:021_047_047_021 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d021*_i* @dihedral:021_047_047_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:046_047_047_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @dihedral:046_047_047_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_047_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:046_047_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:046_047_048_056 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @dihedral:047_047_048_048 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_047_050_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_047_050_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* @dihedral:013_047_050_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_047_050_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @dihedral:013_047_050_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @dihedral:024_047_050_003 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d003*_i* @dihedral:046_047_050_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_047_050_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* @dihedral:046_047_050_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d048*_i* @dihedral:046_047_050_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @dihedral:046_047_050_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @dihedral:X_047_084_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d084*_i* @atom:* @dihedral:X_047_086_048 @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:003_047_086_086 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @dihedral:049_047_086_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:* @dihedral:049_047_086_024 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d024*_i* @dihedral:X_047_087_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d087*_i* @atom:* @dihedral:X_047_088_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d088*_i* @atom:* @dihedral:013_047_110_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* @atom:*_b*_a*_d047*_i* @dihedral:046_047_110_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* @atom:*_b*_a*_d047*_i* @dihedral:X_048_048_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:* @dihedral:X_048_048_013 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @dihedral:X_048_048_048 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:X_048_048_049 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* @dihedral:001_048_048_048 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:001_048_048_049 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* @dihedral:013_048_048_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_048_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_048_048_049 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* @dihedral:013_048_048_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @dihedral:021_048_048_048 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:021_048_048_049 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* @dihedral:044_048_048_049 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* @dihedral:047_048_048_049 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* @dihedral:048_048_048_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @dihedral:048_048_048_049 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* @dihedral:048_048_048_050 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @dihedral:048_048_048_055 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @dihedral:048_048_048_060 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* @dihedral:048_048_048_065 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d065*_i* @dihedral:048_048_048_066 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d066*_i* @dihedral:048_048_048_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @dihedral:048_048_048_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @dihedral:049_048_048_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* @dihedral:049_048_048_050 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @dihedral:049_048_048_060 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* @dihedral:049_048_048_065 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d065*_i* @dihedral:049_048_048_066 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d066*_i* @dihedral:049_048_048_086 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @dihedral:049_048_048_109 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @dihedral:056_048_048_086 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @dihedral:048_048_050_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* @dihedral:048_048_050_047 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* @dihedral:056_048_050_046 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* @dihedral:056_048_050_047 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* @dihedral:048_048_053_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @dihedral:048_048_053_054 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* @dihedral:X_048_055_045 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* @dihedral:048_048_055_045 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* @dihedral:055_048_055_013 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d013*_i* @dihedral:055_048_055_045 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* @dihedral:060_048_055_045 @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* @dihedral:X_048_056_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:* @dihedral:048_048_056_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @dihedral:049_048_056_048 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @dihedral:X_048_060_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* @atom:* @dihedral:X_048_079_023 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* @dihedral:048_048_079_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* @dihedral:048_048_079_024 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d024*_i* @dihedral:048_048_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:048_048_086_056 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* @dihedral:048_048_086_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @dihedral:049_048_086_048 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:049_048_086_056 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* @dihedral:049_048_086_086 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @dihedral:056_048_086_048 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:056_048_086_086 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @dihedral:049_048_088_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i* @dihedral:056_048_101_013 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d101*_i* @atom:*_b*_a*_d013*_i* @dihedral:048_048_102_103 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i* @dihedral:048_048_109_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* @dihedral:048_048_109_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* @dihedral:048_048_109_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @dihedral:X_050_050_049 @atom:* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d049*_i* @dihedral:003_050_050_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d003*_i* @dihedral:013_050_050_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_050_050_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* @dihedral:013_050_050_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* @dihedral:046_050_050_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* @dihedral:046_050_050_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* @dihedral:047_050_050_047 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* @dihedral:013_050_109_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_050_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @dihedral:046_050_109_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* @dihedral:046_050_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* @dihedral:046_050_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @dihedral:047_050_109_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* @dihedral:047_050_109_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* @dihedral:047_050_109_109 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @dihedral:013_053_082_061 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @dihedral:048_053_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @dihedral:045_055_059_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d059*_i* @atom:* @dihedral:013_056_056_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_056_056_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @dihedral:048_056_056_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @dihedral:X_056_059_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d059*_i* @atom:* @dihedral:X_056_059_049 @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d049*_i* @dihedral:X_056_060_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d060*_i* @atom:* @dihedral:X_056_062_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d062*_i* @atom:* @dihedral:X_056_082_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d082*_i* @atom:* @dihedral:048_056_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:048_056_086_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @dihedral:X_057_060_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d060*_i* @atom:* @dihedral:045_057_060_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d060*_i* @atom:* @dihedral:X_057_061_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d061*_i* @atom:* @dihedral:X_057_062_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i* @atom:* @dihedral:X_057_081_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d081*_i* @atom:* @dihedral:X_057_082_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:* @dihedral:X_057_082_049 @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d049*_i* @dihedral:045_057_082_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:* @dihedral:X_057_084_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:* @dihedral:045_057_084_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:* @dihedral:061_057_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:084_057_086_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:X_060_060_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d060*_i* @atom:* @dihedral:X_060_061_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d061*_i* @atom:* @dihedral:X_060_080_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d080*_i* @atom:* @dihedral:X_060_081_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d081*_i* @atom:* @dihedral:X_060_087_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:* @dihedral:048_060_087_084 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* @dihedral:060_060_087_084 @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* @dihedral:X_061_061_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d061*_i* @atom:* @dihedral:X_061_062_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d062*_i* @atom:* @dihedral:X_061_082_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:* @dihedral:X_061_082_049 @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d049*_i* @dihedral:083_061_082_016 @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @dihedral:088_061_082_016 @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @dihedral:088_061_082_020 @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* @dihedral:X_061_083_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:* @dihedral:082_061_083_049 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d049*_i* @dihedral:082_061_083_084 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @dihedral:X_061_084_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d084*_i* @atom:* @dihedral:X_061_088_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d088*_i* @atom:* @dihedral:082_061_088_084 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d084*_i* @dihedral:X_080_084_X @atom:* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i* @atom:* @dihedral:X_082_084_X @atom:* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d084*_i* @atom:* @dihedral:016_082_086_048 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:020_082_086_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:057_082_086_048 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:061_082_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:X_082_087_X @atom:* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d087*_i* @atom:* @dihedral:X_083_084_X @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:* @dihedral:X_083_084_049 @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* @dihedral:049_083_084_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:* @dihedral:049_083_084_016 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @dihedral:049_083_084_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* @dihedral:061_083_084_016 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @dihedral:061_083_084_020 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @dihedral:061_083_084_049 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* @dihedral:X_083_086_048 @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:061_083_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:061_083_087_X @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d087*_i* @atom:* @dihedral:084_083_087_X @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d087*_i* @atom:* @dihedral:X_084_084_X @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:* @dihedral:X_084_084_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* @dihedral:016_084_084_049 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* @dihedral:049_084_084_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* @dihedral:X_084_086_048 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:016_084_086_048 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:020_084_086_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:057_084_086_048 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:X_084_087_X @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:* @dihedral:X_084_087_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i* @dihedral:049_084_087_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i* @dihedral:X_084_088_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i* @dihedral:016_084_088_049 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i* @dihedral:016_084_088_061 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @dihedral:020_084_088_061 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @dihedral:049_084_088_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:* @dihedral:049_084_088_061 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @dihedral:048_086_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* @dihedral:048_086_086_056 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* @dihedral:048_086_087_X @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d087*_i* @atom:* @dihedral:048_086_088_X @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:* @dihedral:048_086_088_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @dihedral:056_086_088_X @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:* @dihedral:X_087_087_020 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d020*_i* @dihedral:X_087_087_057 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d057*_i* @dihedral:X_087_087_087 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @dihedral:049_087_087_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i* @dihedral:004_089_090_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d013*_i* @dihedral:004_089_090_045 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d045*_i* @dihedral:004_089_090_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d048*_i* @dihedral:004_089_090_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @dihedral:091_089_090_013 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d013*_i* @dihedral:091_089_090_045 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d045*_i* @dihedral:091_089_090_048 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d048*_i* @dihedral:091_089_090_091 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @dihedral:X_089_091_X @atom:* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:* @dihedral:004_089_091_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* @dihedral:004_089_091_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @dihedral:090_089_091_046 @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* @dihedral:090_089_091_091 @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @dihedral:X_090_091_X @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:* @dihedral:X_090_091_046 @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* @dihedral:X_090_091_091 @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @dihedral:X_091_091_X @atom:* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:* @dihedral:X_091_091_024 @atom:* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d024*_i* @dihedral:013_091_091_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_091_091_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* @dihedral:046_091_091_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* @dihedral:046_091_091_091 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @dihedral:091_091_091_091 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @dihedral:X_109_109_X @atom:* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:* @dihedral:013_109_109_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* @dihedral:013_109_109_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* @dihedral:013_109_109_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i* @dihedral:013_109_109_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* @dihedral:013_109_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @dihedral:046_109_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* @dihedral:046_109_109_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i* @dihedral:046_109_109_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* @dihedral:046_109_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @dihedral:048_109_109_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i* @dihedral:048_109_109_050 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* @dihedral:048_109_109_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @dihedral:050_109_109_050 @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* @dihedral:050_109_109_109 @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @dihedral:109_109_109_109 @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @dihedral:024_003_013_053 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @dihedral:052_003_013_024 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @dihedral:003_013_013_053 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @dihedral:003_013_013_083 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @dihedral:003_013_013_084 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @dihedral:003_013_013_085 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @dihedral:005_013_013_053 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @dihedral:015_013_013_053 @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @dihedral:016_013_013_053 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @dihedral:013_013_013_055 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @dihedral:024_013_013_083 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @dihedral:053_013_013_083 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @dihedral:024_013_013_084 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @dihedral:053_013_013_084 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @dihedral:024_013_013_085 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @dihedral:046_013_013_085 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @dihedral:053_013_013_085 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @dihedral:003_013_053_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @dihedral:003_013_053_054 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* @dihedral:013_013_053_054 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* @dihedral:046_013_055_054 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i* @dihedral:013_013_085_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:* @dihedral:013_013_085_057 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:*_b*_a*_d057*_i* @dihedral:046_013_085_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:* @dihedral:055_048_055_054 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i* @dihedral:X_048_081_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d081*_i* @atom:* @dihedral:X_057_085_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d085*_i* @atom:* @dihedral:X_085_085_X @atom:* @atom:*_b*_a*_d085*_i* @atom:*_b*_a*_d085*_i* @atom:* @dihedral:013_013_013_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @dihedral:013_013_013_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* } #(end of dihedrals by type) # ---------- Improper Interactions: ---------- # http://lammps.sandia.gov/doc/improper_harmonic.html # Syntax: # improper_coeff ImproperTypeName parameters write_once("In Settings") { # The following force field parameters were converted from # the tinker parameter file (oplsaa.prm) and then edited by hand: # Thanks to David Huang (adelaide.edu.au) and Domenico Marson for corrections! improper_coeff @improper:X_X_003_004 21.0 180.0 # (moltemplate) # <==> "imptors 0 0 3 4 21.000 180.0 2" in oplsaa.prm (tinker) # <==> "define improper_O_C_X_Y 180.0 43.93200 2" in oplsaa.ff (gromacs) improper_coeff @improper:X_X_003_052 21.0 180.0 # (moltemplate) # <==> "imptors 0 0 3 52 21.000 180.0 2" in oplsaa.prm (tinker) # <==> "define improper_O_C_X_Y 180.0 43.93200 2" in oplsaa.ff (gromacs) improper_coeff @improper:X_X_024_X 5.0 180.0 # (moltemplate) # <==> "imptors 0 0 24 0 5.000 180.0 2" in oplsaa.prm (tinker) # <==> "define improper_Z_N_X_Y 180.0 4.18400 2" in oplsaa.ff (gromacs) - INCORRECT? improper_coeff @improper:X_X_047_X 30.0 180.0 # (moltemplate) # <==> "imptors 0 0 47 0 30.000 180.0 2" in oplsaa.prm (tinker) # <==> "define improper_Z_CM_X_Y 180.0 62.76000 2" in oplsaa.ff (gromacs) improper_coeff @improper:X_X_048_X 5.0 180.0 # (moltemplate) # <==> "imptors 0 0 48 0 5.000 180.0 2" in oplsaa.prm (tinker) # <==> "define improper_Z_CA_X_Y 180.0 4.60240 2" in oplsaa.ff (gromacs) - INCORRECT? improper_coeff @improper:055_055_X_055 21.0 180.0 # <==> "define improper_N2_X_N2_N2 180.0 43.93200" in oplsaa.ff (gromacs) # <==> no corresponding line found in oplsaa.prm (tinker) # --- As of 2017-9-13, I am unsure if I should add this rule: ---- # The gromacs file for oplsaa include the following line: # "define improper_X_NO_ON_NO 180.0 43.93200" in oplsaa.ff (gromacs) # but there is no corresponding line found in oplsaa.prm (tinker) # and there is no corresponding line from opls-a.prm (emc (BASF)) # I'm not sure what the "NO" and "ON" correspond to. If I had to guess, # the corresponding moltemplate line might be one of these two choices: # improper_coeff @improper:X_103_102_102 21.0 180.0 ? # improper_coeff @improper:X_102_103_103 21.0 180.0 ? # but I'd prefer to leave this out. } #(end of improper_coeffs) # Rules for creating improper interactions according to atom type: # ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4 # (* = wildcard) write_once("Data Impropers By Type (cenKswapIL.py)") { @improper:X_X_003_004 @atom:* @atom:* @atom:*_b*_a*_d*_i003* @atom:*_b*_a*_d*_i004* @improper:X_X_003_052 @atom:* @atom:* @atom:*_b*_a*_d*_i003* @atom:*_b*_a*_d*_i052* @improper:X_X_024_X @atom:* @atom:* @atom:*_b*_a*_d*_i024* @atom:* @improper:X_X_047_X @atom:* @atom:* @atom:*_b*_a*_d*_i047* @atom:* @improper:X_X_048_X @atom:* @atom:* @atom:*_b*_a*_d*_i048* @atom:* @improper:055_055_X_055 @atom:*_b*_a*_d*_i055 @atom:*_b*_a*_d*_i055 @atom:* @atom:*_b*_a*_d*_i055 } #(end of impropers by type) # -------- (descriptive comment) -------- # ---- biologically relevant atom types: ---- # biotype 1 N "Glycine" 180 # biotype 2 CA "Glycine" 165 # biotype 3 C "Glycine" 177 # biotype 4 HN "Glycine" 183 # biotype 5 O "Glycine" 178 # biotype 6 HA "Glycine" 85 # biotype 7 N "Alanine" 180 # biotype 8 CA "Alanine" 166 # biotype 9 C "Alanine" 177 # biotype 10 HN "Alanine" 183 # biotype 11 O "Alanine" 178 # biotype 12 HA "Alanine" 85 # biotype 13 CB "Alanine" 80 # biotype 14 HB "Alanine" 85 # biotype 15 N "Valine" 180 # biotype 16 CA "Valine" 166 # biotype 17 C "Valine" 177 # biotype 18 HN "Valine" 183 # biotype 19 O "Valine" 178 # biotype 20 HA "Valine" 85 # biotype 21 CB "Valine" 82 # biotype 22 HB "Valine" 85 # biotype 23 CG1 "Valine" 80 # biotype 24 HG1 "Valine" 85 # biotype 25 CG2 "Valine" 80 # biotype 26 HG2 "Valine" 85 # biotype 27 N "Leucine" 180 # biotype 28 CA "Leucine" 166 # biotype 29 C "Leucine" 177 # biotype 30 HN "Leucine" 183 # biotype 31 O "Leucine" 178 # biotype 32 HA "Leucine" 85 # biotype 33 CB "Leucine" 81 # biotype 34 HB "Leucine" 85 # biotype 35 CG "Leucine" 82 # biotype 36 HG "Leucine" 85 # biotype 37 CD1 "Leucine" 80 # biotype 38 HD1 "Leucine" 85 # biotype 39 CD2 "Leucine" 80 # biotype 40 HD2 "Leucine" 85 # biotype 41 N "Isoleucine" 180 # biotype 42 CA "Isoleucine" 166 # biotype 43 C "Isoleucine" 177 # biotype 44 HN "Isoleucine" 183 # biotype 45 O "Isoleucine" 178 # biotype 46 HA "Isoleucine" 85 # biotype 47 CB "Isoleucine" 82 # biotype 48 HB "Isoleucine" 85 # biotype 49 CG1 "Isoleucine" 81 # biotype 50 HG1 "Isoleucine" 85 # biotype 51 CG2 "Isoleucine" 80 # biotype 52 HG2 "Isoleucine" 85 # biotype 53 CD "Isoleucine" 80 # biotype 54 HD "Isoleucine" 85 # biotype 55 N "Serine" 180 # biotype 56 CA "Serine" 166 # biotype 57 C "Serine" 177 # biotype 58 HN "Serine" 183 # biotype 59 O "Serine" 178 # biotype 60 HA "Serine" 85 # biotype 61 CB "Serine" 99 # biotype 62 HB "Serine" 85 # biotype 63 OG "Serine" 96 # biotype 64 HG "Serine" 97 # biotype 65 N "Threonine" 180 # biotype 66 CA "Threonine" 166 # biotype 67 C "Threonine" 177 # biotype 68 HN "Threonine" 183 # biotype 69 O "Threonine" 178 # biotype 70 HA "Threonine" 85 # biotype 71 CB "Threonine" 100 # biotype 72 HB "Threonine" 85 # biotype 73 OG1 "Threonine" 96 # biotype 74 HG1 "Threonine" 97 # biotype 75 CG2 "Threonine" 80 # biotype 76 HG2 "Threonine" 85 # biotype 77 N "Cysteine (SH)" 180 # biotype 78 CA "Cysteine (SH)" 166 # biotype 79 C "Cysteine (SH)" 177 # biotype 80 HN "Cysteine (SH)" 183 # biotype 81 O "Cysteine (SH)" 178 # biotype 82 HA "Cysteine (SH)" 85 # biotype 83 CB "Cysteine (SH)" 148 # biotype 84 HB "Cysteine (SH)" 85 # biotype 85 SG "Cysteine (SH)" 142 # biotype 86 HG "Cysteine (SH)" 146 # biotype 87 N "Cystine (SS)" 180 # biotype 88 CA "Cystine (SS)" 166 # biotype 89 C "Cystine (SS)" 177 # biotype 90 HN "Cystine (SS)" 183 # biotype 91 O "Cystine (SS)" 178 # biotype 92 HA "Cystine (SS)" 85 # biotype 93 CB "Cystine (SS)" 156 # biotype 94 HB "Cystine (SS)" 85 # biotype 95 SG "Cystine (SS)" 145 # biotype 96 N "Cysteine (S-)" -1 # biotype 97 CA "Cysteine (S-)" -1 # biotype 98 C "Cysteine (S-)" -1 # biotype 99 HN "Cysteine (S-)" -1 # biotype 100 O "Cysteine (S-)" -1 # biotype 101 HA "Cysteine (S-)" -1 # biotype 102 CB "Cysteine (S-)" -1 # biotype 103 HB "Cysteine (S-)" -1 # biotype 104 SG "Cysteine (S-)" -1 # biotype 105 N "Proline" 181 # biotype 106 CA "Proline" 188 # biotype 107 C "Proline" 177 # biotype 108 O "Proline" 178 # biotype 109 HA "Proline" 85 # biotype 110 CB "Proline" 81 # biotype 111 HB "Proline" 85 # biotype 112 CG "Proline" 81 # biotype 113 HG "Proline" 85 # biotype 114 CD "Proline" 187 # biotype 115 HD "Proline" 85 # biotype 116 N "Phenylalanine" 180 # biotype 117 CA "Phenylalanine" 166 # biotype 118 C "Phenylalanine" 177 # biotype 119 HN "Phenylalanine" 183 # biotype 120 O "Phenylalanine" 178 # biotype 121 HA "Phenylalanine" 85 # biotype 122 CB "Phenylalanine" 94 # biotype 123 HB "Phenylalanine" 85 # biotype 124 CG "Phenylalanine" 90 # biotype 125 CD "Phenylalanine" 90 # biotype 126 HD "Phenylalanine" 91 # biotype 127 CE "Phenylalanine" 90 # biotype 128 HE "Phenylalanine" 91 # biotype 129 CZ "Phenylalanine" 90 # biotype 130 HZ "Phenylalanine" 91 # biotype 131 N "Tyrosine" 180 # biotype 132 CA "Tyrosine" 166 # biotype 133 C "Tyrosine" 177 # biotype 134 HN "Tyrosine" 183 # biotype 135 O "Tyrosine" 178 # biotype 136 HA "Tyrosine" 85 # biotype 137 CB "Tyrosine" 94 # biotype 138 HB "Tyrosine" 85 # biotype 139 CG "Tyrosine" 90 # biotype 140 CD "Tyrosine" 90 # biotype 141 HD "Tyrosine" 91 # biotype 142 CE "Tyrosine" 90 # biotype 143 HE "Tyrosine" 91 # biotype 144 CZ "Tyrosine" 108 # biotype 145 OH "Tyrosine" 109 # biotype 146 HH "Tyrosine" 110 # biotype 147 N "Tyrosine (O-)" -1 # biotype 148 CA "Tyrosine (O-)" -1 # biotype 149 C "Tyrosine (O-)" -1 # biotype 150 HN "Tyrosine (O-)" -1 # biotype 151 O "Tyrosine (O-)" -1 # biotype 152 HA "Tyrosine (O-)" -1 # biotype 153 CB "Tyrosine (O-)" -1 # biotype 154 HB "Tyrosine (O-)" -1 # biotype 155 CG "Tyrosine (O-)" -1 # biotype 156 CD "Tyrosine (O-)" -1 # biotype 157 HD "Tyrosine (O-)" -1 # biotype 158 CE "Tyrosine (O-)" -1 # biotype 159 HE "Tyrosine (O-)" -1 # biotype 160 CZ "Tyrosine (O-)" -1 # biotype 161 OH "Tyrosine (O-)" -1 # biotype 162 N "Tryptophan" 180 # biotype 163 CA "Tryptophan" 166 # biotype 164 C "Tryptophan" 177 # biotype 165 HN "Tryptophan" 183 # biotype 166 O "Tryptophan" 178 # biotype 167 HA "Tryptophan" 85 # biotype 168 CB "Tryptophan" 81 # biotype 169 HB "Tryptophan" 85 # biotype 170 CG "Tryptophan" 441 # biotype 171 CD1 "Tryptophan" 455 # biotype 172 HD1 "Tryptophan" 91 # biotype 173 CD2 "Tryptophan" 442 # biotype 174 NE1 "Tryptophan" 444 # biotype 175 HE1 "Tryptophan" 445 # biotype 176 CE2 "Tryptophan" 443 # biotype 177 CE3 "Tryptophan" 90 # biotype 178 HE3 "Tryptophan" 91 # biotype 179 CZ2 "Tryptophan" 90 # biotype 180 HZ2 "Tryptophan" 91 # biotype 181 CZ3 "Tryptophan" 90 # biotype 182 HZ3 "Tryptophan" 91 # biotype 183 CH2 "Tryptophan" 90 # biotype 184 HH2 "Tryptophan" 91 # biotype 185 N "Histidine (+)" 180 # biotype 186 CA "Histidine (+)" 166 # biotype 187 C "Histidine (+)" 177 # biotype 188 HN "Histidine (+)" 183 # biotype 189 O "Histidine (+)" 178 # biotype 190 HA "Histidine (+)" 85 # biotype 191 CB "Histidine (+)" 446 # biotype 192 HB "Histidine (+)" 85 # biotype 193 CG "Histidine (+)" 451 # biotype 194 ND1 "Histidine (+)" 453 # biotype 195 HD1 "Histidine (+)" 454 # biotype 196 CD2 "Histidine (+)" 451 # biotype 197 HD2 "Histidine (+)" 91 # biotype 198 CE1 "Histidine (+)" 450 # biotype 199 HE1 "Histidine (+)" 91 # biotype 200 NE2 "Histidine (+)" 453 # biotype 201 HE2 "Histidine (+)" 454 # biotype 202 N "Histidine (HD)" 180 # biotype 203 CA "Histidine (HD)" 166 # biotype 204 C "Histidine (HD)" 177 # biotype 205 HN "Histidine (HD)" 183 # biotype 206 O "Histidine (HD)" 178 # biotype 207 HA "Histidine (HD)" 85 # biotype 208 CB "Histidine (HD)" 446 # biotype 209 HB "Histidine (HD)" 85 # biotype 210 CG "Histidine (HD)" 449 # biotype 211 ND1 "Histidine (HD)" 444 # biotype 212 HD1 "Histidine (HD)" 445 # biotype 213 CD2 "Histidine (HD)" 448 # biotype 214 HD2 "Histidine (HD)" 91 # biotype 215 CE1 "Histidine (HD)" 447 # biotype 216 HE1 "Histidine (HD)" 91 # biotype 217 NE2 "Histidine (HD)" 452 # biotype 218 N "Histidine (HE)" 180 # biotype 219 CA "Histidine (HE)" 166 # biotype 220 C "Histidine (HE)" 177 # biotype 221 HN "Histidine (HE)" 183 # biotype 222 O "Histidine (HE)" 178 # biotype 223 HA "Histidine (HE)" 85 # biotype 224 CB "Histidine (HE)" 446 # biotype 225 HB "Histidine (HE)" 85 # biotype 226 CG "Histidine (HE)" 448 # biotype 227 ND1 "Histidine (HE)" 452 # biotype 228 CD2 "Histidine (HE)" 449 # biotype 229 HD2 "Histidine (HE)" 91 # biotype 230 CE1 "Histidine (HE)" 447 # biotype 231 HE1 "Histidine (HE)" 91 # biotype 232 NE2 "Histidine (HE)" 444 # biotype 233 HE2 "Histidine (HE)" 445 # biotype 234 N "Aspartic Acid" 180 # biotype 235 CA "Aspartic Acid" 166 # biotype 236 C "Aspartic Acid" 177 # biotype 237 HN "Aspartic Acid" 183 # biotype 238 O "Aspartic Acid" 178 # biotype 239 HA "Aspartic Acid" 85 # biotype 240 CB "Aspartic Acid" 216 # biotype 241 HB "Aspartic Acid" 85 # biotype 242 CG "Aspartic Acid" 213 # biotype 243 OD "Aspartic Acid" 214 # biotype 244 N "Aspartic Acid (COOH)" -1 # biotype 245 CA "Aspartic Acid (COOH)" -1 # biotype 246 C "Aspartic Acid (COOH)" -1 # biotype 247 HN "Aspartic Acid (COOH)" -1 # biotype 248 O "Aspartic Acid (COOH)" -1 # biotype 249 HA "Aspartic Acid (COOH)" -1 # biotype 250 CB "Aspartic Acid (COOH)" -1 # biotype 251 HB "Aspartic Acid (COOH)" -1 # biotype 252 CG "Aspartic Acid (COOH)" -1 # biotype 253 OD1 "Aspartic Acid (COOH)" -1 # biotype 254 OD2 "Aspartic Acid (COOH)" -1 # biotype 255 HD2 "Aspartic Acid (COOH)" -1 # biotype 256 N "Asparagine" 180 # biotype 257 CA "Asparagine" 166 # biotype 258 C "Asparagine" 177 # biotype 259 HN "Asparagine" 183 # biotype 260 O "Asparagine" 178 # biotype 261 HA "Asparagine" 85 # biotype 262 CB "Asparagine" 81 # biotype 263 HB "Asparagine" 85 # biotype 264 CG "Asparagine" 177 # biotype 265 OD1 "Asparagine" 178 # biotype 266 ND2 "Asparagine" 179 # biotype 267 HD2 "Asparagine" 182 # biotype 268 N "Glutamic Acid" 180 # biotype 269 CA "Glutamic Acid" 166 # biotype 270 C "Glutamic Acid" 177 # biotype 271 HN "Glutamic Acid" 183 # biotype 272 O "Glutamic Acid" 178 # biotype 273 HA "Glutamic Acid" 85 # biotype 274 CB "Glutamic Acid" 81 # biotype 275 HB "Glutamic Acid" 85 # biotype 276 CG "Glutamic Acid" 216 # biotype 277 HG "Glutamic Acid" 85 # biotype 278 CD "Glutamic Acid" 213 # biotype 279 OE "Glutamic Acid" 214 # biotype 280 N "Glutamic Acid (COOH)" -1 # biotype 281 CA "Glutamic Acid (COOH)" -1 # biotype 282 C "Glutamic Acid (COOH)" -1 # biotype 283 HN "Glutamic Acid (COOH)" -1 # biotype 284 O "Glutamic Acid (COOH)" -1 # biotype 285 HA "Glutamic Acid (COOH)" -1 # biotype 286 CB "Glutamic Acid (COOH)" -1 # biotype 287 HB "Glutamic Acid (COOH)" -1 # biotype 288 CG "Glutamic Acid (COOH)" -1 # biotype 289 HG "Glutamic Acid (COOH)" -1 # biotype 290 CD "Glutamic Acid (COOH)" -1 # biotype 291 OE1 "Glutamic Acid (COOH)" -1 # biotype 292 OE2 "Glutamic Acid (COOH)" -1 # biotype 293 HE2 "Glutamic Acid (COOH)" -1 # biotype 294 N "Glutamine" 180 # biotype 295 CA "Glutamine" 166 # biotype 296 C "Glutamine" 177 # biotype 297 HN "Glutamine" 183 # biotype 298 O "Glutamine" 178 # biotype 299 HA "Glutamine" 85 # biotype 300 CB "Glutamine" 81 # biotype 301 HB "Glutamine" 85 # biotype 302 CG "Glutamine" 81 # biotype 303 HG "Glutamine" 85 # biotype 304 CD "Glutamine" 177 # biotype 305 OE1 "Glutamine" 178 # biotype 306 NE2 "Glutamine" 179 # biotype 307 HE2 "Glutamine" 182 # biotype 308 N "Methionine" 180 # biotype 309 CA "Methionine" 166 # biotype 310 C "Methionine" 177 # biotype 311 HN "Methionine" 183 # biotype 312 O "Methionine" 178 # biotype 313 HA "Methionine" 85 # biotype 314 CB "Methionine" 81 # biotype 315 HB "Methionine" 85 # biotype 316 CG "Methionine" 152 # biotype 317 HG "Methionine" 85 # biotype 318 SD "Methionine" 144 # biotype 319 CE "Methionine" 151 # biotype 320 HE "Methionine" 85 # biotype 321 N "Lysine" 180 # biotype 322 CA "Lysine" 166 # biotype 323 C "Lysine" 177 # biotype 324 HN "Lysine" 183 # biotype 325 O "Lysine" 178 # biotype 326 HA "Lysine" 85 # biotype 327 CB "Lysine" 81 # biotype 328 HB "Lysine" 85 # biotype 329 CG "Lysine" 81 # biotype 330 HG "Lysine" 85 # biotype 331 CD "Lysine" 81 # biotype 332 HD "Lysine" 85 # biotype 333 CE "Lysine" 235 # biotype 334 HE "Lysine" 85 # biotype 335 NZ "Lysine" 230 # biotype 336 HZ "Lysine" 233 # biotype 337 N "Lysine (NH2)" -1 # biotype 338 CA "Lysine (NH2)" -1 # biotype 339 C "Lysine (NH2)" -1 # biotype 340 HN "Lysine (NH2)" -1 # biotype 341 O "Lysine (NH2)" -1 # biotype 342 HA "Lysine (NH2)" -1 # biotype 343 CB "Lysine (NH2)" -1 # biotype 344 HB "Lysine (NH2)" -1 # biotype 345 CG "Lysine (NH2)" -1 # biotype 346 HG "Lysine (NH2)" -1 # biotype 347 CD "Lysine (NH2)" -1 # biotype 348 HD "Lysine (NH2)" -1 # biotype 349 CE "Lysine (NH2)" -1 # biotype 350 HE "Lysine (NH2)" -1 # biotype 351 NZ "Lysine (NH2)" -1 # biotype 352 HZ "Lysine (NH2)" -1 # biotype 353 N "Arginine" 180 # biotype 354 CA "Arginine" 166 # biotype 355 C "Arginine" 177 # biotype 356 HN "Arginine" 183 # biotype 357 O "Arginine" 178 # biotype 358 HA "Arginine" 85 # biotype 359 CB "Arginine" 81 # biotype 360 HB "Arginine" 85 # biotype 361 CG "Arginine" 251 # biotype 362 HG "Arginine" 85 # biotype 363 CD "Arginine" 250 # biotype 364 HD "Arginine" 85 # biotype 365 NE "Arginine" 246 # biotype 366 HE "Arginine" 247 # biotype 367 CZ "Arginine" 245 # biotype 368 NH "Arginine" 243 # biotype 369 HH "Arginine" 244 # biotype 370 N "Ornithine" 180 # biotype 371 CA "Ornithine" 166 # biotype 372 C "Ornithine" 177 # biotype 373 HN "Ornithine" 183 # biotype 374 O "Ornithine" 178 # biotype 375 HA "Ornithine" 85 # biotype 376 CB "Ornithine" 81 # biotype 377 HB "Ornithine" 85 # biotype 378 CG "Ornithine" 81 # biotype 379 HG "Ornithine" 85 # biotype 380 CD "Ornithine" 235 # biotype 381 HD "Ornithine" 85 # biotype 382 NE "Ornithine" 230 # biotype 383 HE "Ornithine" 233 # biotype 384 N "MethylAlanine (AIB)" 180 # biotype 385 CA "MethylAlanine (AIB)" 167 # biotype 386 C "MethylAlanine (AIB)" 177 # biotype 387 HN "MethylAlanine (AIB)" 183 # biotype 388 O "MethylAlanine (AIB)" 178 # biotype 389 CB "MethylAlanine (AIB)" 80 # biotype 390 HB "MethylAlanine (AIB)" 85 # biotype 391 N "Pyroglutamic Acid" 180 # biotype 392 CA "Pyroglutamic Acid" 166 # biotype 393 C "Pyroglutamic Acid" 177 # biotype 394 HN "Pyroglutamic Acid" 183 # biotype 395 O "Pyroglutamic Acid" 178 # biotype 396 HA "Pyroglutamic Acid" 85 # biotype 397 CB "Pyroglutamic Acid" 81 # biotype 398 HB "Pyroglutamic Acid" 85 # biotype 399 CG "Pyroglutamic Acid" 216 # biotype 400 HG "Pyroglutamic Acid" 85 # biotype 401 CD "Pyroglutamic Acid" 177 # biotype 402 OE "Pyroglutamic Acid" 178 # biotype 403 N "N-Terminal GLY" 230 # biotype 404 CA "N-Terminal GLY" 235 # biotype 405 C "N-Terminal GLY" 177 # biotype 406 HN "N-Terminal GLY" 233 # biotype 407 O "N-Terminal GLY" 178 # biotype 408 HA "N-Terminal GLY" 85 # biotype 409 N "N-Terminal ALA" 230 # biotype 410 CA "N-Terminal ALA" 236 # biotype 411 C "N-Terminal ALA" 177 # biotype 412 HN "N-Terminal ALA" 233 # biotype 413 O "N-Terminal ALA" 178 # biotype 414 HA "N-Terminal ALA" 85 # biotype 415 N "N-Terminal VAL" 230 # biotype 416 CA "N-Terminal VAL" 236 # biotype 417 C "N-Terminal VAL" 177 # biotype 418 HN "N-Terminal VAL" 233 # biotype 419 O "N-Terminal VAL" 178 # biotype 420 HA "N-Terminal VAL" 85 # biotype 421 N "N-Terminal LEU" 230 # biotype 422 CA "N-Terminal LEU" 236 # biotype 423 C "N-Terminal LEU" 177 # biotype 424 HN "N-Terminal LEU" 233 # biotype 425 O "N-Terminal LEU" 178 # biotype 426 HA "N-Terminal LEU" 85 # biotype 427 N "N-Terminal ILE" 230 # biotype 428 CA "N-Terminal ILE" 236 # biotype 429 C "N-Terminal ILE" 177 # biotype 430 HN "N-Terminal ILE" 233 # biotype 431 O "N-Terminal ILE" 178 # biotype 432 HA "N-Terminal ILE" 85 # biotype 433 N "N-Terminal SER" 230 # biotype 434 CA "N-Terminal SER" 236 # biotype 435 C "N-Terminal SER" 177 # biotype 436 HN "N-Terminal SER" 233 # biotype 437 O "N-Terminal SER" 178 # biotype 438 HA "N-Terminal SER" 85 # biotype 439 N "N-Terminal THR" 230 # biotype 440 CA "N-Terminal THR" 236 # biotype 441 C "N-Terminal THR" 177 # biotype 442 HN "N-Terminal THR" 233 # biotype 443 O "N-Terminal THR" 178 # biotype 444 HA "N-Terminal THR" 85 # biotype 445 N "N-Terminal CYS (SH)" 230 # biotype 446 CA "N-Terminal CYS (SH)" 236 # biotype 447 C "N-Terminal CYS (SH)" 177 # biotype 448 HN "N-Terminal CYS (SH)" 233 # biotype 449 O "N-Terminal CYS (SH)" 178 # biotype 450 HA "N-Terminal CYS (SH)" 85 # biotype 451 N "N-Terminal CYX (SS)" 230 # biotype 452 CA "N-Terminal CYX (SS)" 236 # biotype 453 C "N-Terminal CYX (SS)" 177 # biotype 454 HN "N-Terminal CYX (SS)" 233 # biotype 455 O "N-Terminal CYX (SS)" 178 # biotype 456 HA "N-Terminal CYX (SS)" 85 # biotype 457 N "N-Terminal CYD (S-)" -1 # biotype 458 CA "N-Terminal CYD (S-)" -1 # biotype 459 C "N-Terminal CYD (S-)" -1 # biotype 460 HN "N-Terminal CYD (S-)" -1 # biotype 461 O "N-Terminal CYD (S-)" -1 # biotype 462 HA "N-Terminal CYD (S-)" -1 # biotype 463 N "N-Terminal PRO" 252 # biotype 464 CA "N-Terminal PRO" 238 # biotype 465 C "N-Terminal PRO" 177 # biotype 466 HN "N-Terminal PRO" 253 # biotype 467 O "N-Terminal PRO" 178 # biotype 468 HA "N-Terminal PRO" 85 # biotype 469 CD "N-Terminal PRO" 239 # biotype 470 HD "N-Terminal PRO" 85 # biotype 471 N "N-Terminal PHE" 230 # biotype 472 CA "N-Terminal PHE" 236 # biotype 473 C "N-Terminal PHE" 177 # biotype 474 HN "N-Terminal PHE" 233 # biotype 475 O "N-Terminal PHE" 178 # biotype 476 HA "N-Terminal PHE" 85 # biotype 477 N "N-Terminal TYR" 230 # biotype 478 CA "N-Terminal TYR" 236 # biotype 479 C "N-Terminal TYR" 177 # biotype 480 HN "N-Terminal TYR" 233 # biotype 481 O "N-Terminal TYR" 178 # biotype 482 HA "N-Terminal TYR" 85 # biotype 483 N "N-Terminal TYD (O-)" -1 # biotype 484 CA "N-Terminal TYD (O-)" -1 # biotype 485 C "N-Terminal TYD (O-)" -1 # biotype 486 HN "N-Terminal TYD (O-)" -1 # biotype 487 O "N-Terminal TYD (O-)" -1 # biotype 488 HA "N-Terminal TYD (O-)" -1 # biotype 489 N "N-Terminal TRP" 230 # biotype 490 CA "N-Terminal TRP" 236 # biotype 491 C "N-Terminal TRP" 177 # biotype 492 HN "N-Terminal TRP" 233 # biotype 493 O "N-Terminal TRP" 178 # biotype 494 HA "N-Terminal TRP" 85 # biotype 495 N "N-Terminal HIS (+)" 230 # biotype 496 CA "N-Terminal HIS (+)" 236 # biotype 497 C "N-Terminal HIS (+)" 177 # biotype 498 HN "N-Terminal HIS (+)" 233 # biotype 499 O "N-Terminal HIS (+)" 178 # biotype 500 HA "N-Terminal HIS (+)" 85 # biotype 501 N "N-Terminal HIS (HD)" 230 # biotype 502 CA "N-Terminal HIS (HD)" 236 # biotype 503 C "N-Terminal HIS (HD)" 177 # biotype 504 HN "N-Terminal HIS (HD)" 233 # biotype 505 O "N-Terminal HIS (HD)" 178 # biotype 506 HA "N-Terminal HIS (HD)" 85 # biotype 507 N "N-Terminal HIS (HE)" 230 # biotype 508 CA "N-Terminal HIS (HE)" 236 # biotype 509 C "N-Terminal HIS (HE)" 177 # biotype 510 HN "N-Terminal HIS (HE)" 233 # biotype 511 O "N-Terminal HIS (HE)" 178 # biotype 512 HA "N-Terminal HIS (HE)" 85 # biotype 513 N "N-Terminal ASP" 230 # biotype 514 CA "N-Terminal ASP" 236 # biotype 515 C "N-Terminal ASP" 177 # biotype 516 HN "N-Terminal ASP" 233 # biotype 517 O "N-Terminal ASP" 178 # biotype 518 HA "N-Terminal ASP" 85 # biotype 519 N "N-Terminal ASH (COOH)" -1 # biotype 520 CA "N-Terminal ASH (COOH)" -1 # biotype 521 C "N-Terminal ASH (COOH)" -1 # biotype 522 HN "N-Terminal ASH (COOH)" -1 # biotype 523 O "N-Terminal ASH (COOH)" -1 # biotype 524 HA "N-Terminal ASH (COOH)" -1 # biotype 525 N "N-Terminal ASN" 230 # biotype 526 CA "N-Terminal ASN" 236 # biotype 527 C "N-Terminal ASN" 177 # biotype 528 HN "N-Terminal ASN" 233 # biotype 529 O "N-Terminal ASN" 178 # biotype 530 HA "N-Terminal ASN" 85 # biotype 531 N "N-Terminal GLU" 230 # biotype 532 CA "N-Terminal GLU" 236 # biotype 533 C "N-Terminal GLU" 177 # biotype 534 HN "N-Terminal GLU" 233 # biotype 535 O "N-Terminal GLU" 178 # biotype 536 HA "N-Terminal GLU" 85 # biotype 537 N "N-Terminal GLH (COOH)" -1 # biotype 538 CA "N-Terminal GLH (COOH)" -1 # biotype 539 C "N-Terminal GLH (COOH)" -1 # biotype 540 HN "N-Terminal GLH (COOH)" -1 # biotype 541 O "N-Terminal GLH (COOH)" -1 # biotype 542 HA "N-Terminal GLH (COOH)" -1 # biotype 543 N "N-Terminal GLN" 230 # biotype 544 CA "N-Terminal GLN" 236 # biotype 545 C "N-Terminal GLN" 177 # biotype 546 HN "N-Terminal GLN" 233 # biotype 547 O "N-Terminal GLN" 178 # biotype 548 HA "N-Terminal GLN" 85 # biotype 549 N "N-Terminal MET" 230 # biotype 550 CA "N-Terminal MET" 236 # biotype 551 C "N-Terminal MET" 177 # biotype 552 HN "N-Terminal MET" 233 # biotype 553 O "N-Terminal MET" 178 # biotype 554 HA "N-Terminal MET" 85 # biotype 555 N "N-Terminal LYS" 230 # biotype 556 CA "N-Terminal LYS" 236 # biotype 557 C "N-Terminal LYS" 177 # biotype 558 HN "N-Terminal LYS" 233 # biotype 559 O "N-Terminal LYS" 178 # biotype 560 HA "N-Terminal LYS" 85 # biotype 561 N "N-Terminal LYD (NH2)" -1 # biotype 562 CA "N-Terminal LYD (NH2)" -1 # biotype 563 C "N-Terminal LYD (NH2)" -1 # biotype 564 HN "N-Terminal LYD (NH2)" -1 # biotype 565 O "N-Terminal LYD (NH2)" -1 # biotype 566 HA "N-Terminal LYD (NH2)" -1 # biotype 567 N "N-Terminal ARG" 230 # biotype 568 CA "N-Terminal ARG" 236 # biotype 569 C "N-Terminal ARG" 177 # biotype 570 HN "N-Terminal ARG" 233 # biotype 571 O "N-Terminal ARG" 178 # biotype 572 HA "N-Terminal ARG" 85 # biotype 573 N "N-Terminal ORN" 230 # biotype 574 CA "N-Terminal ORN" 236 # biotype 575 C "N-Terminal ORN" 177 # biotype 576 HN "N-Terminal ORN" 233 # biotype 577 O "N-Terminal ORN" 178 # biotype 578 HA "N-Terminal ORN" 85 # biotype 579 N "N-Terminal AIB" 230 # biotype 580 CA "N-Terminal AIB" 237 # biotype 581 C "N-Terminal AIB" 177 # biotype 582 HN "N-Terminal AIB" 233 # biotype 583 O "N-Terminal AIB" 178 # biotype 584 N "C-Terminal GLY" 180 # biotype 585 CA "C-Terminal GLY" 226 # biotype 586 C "C-Terminal GLY" 213 # biotype 587 HN "C-Terminal GLY" 183 # biotype 588 OXT "C-Terminal GLY" 214 # biotype 589 HA "C-Terminal GLY" 85 # biotype 590 N "C-Terminal ALA" 180 # biotype 591 CA "C-Terminal ALA" 225 # biotype 592 C "C-Terminal ALA" 213 # biotype 593 HN "C-Terminal ALA" 183 # biotype 594 OXT "C-Terminal ALA" 214 # biotype 595 HA "C-Terminal ALA" 85 # biotype 596 N "C-Terminal VAL" 180 # biotype 597 CA "C-Terminal VAL" 225 # biotype 598 C "C-Terminal VAL" 213 # biotype 599 HN "C-Terminal VAL" 183 # biotype 600 OXT "C-Terminal VAL" 214 # biotype 601 HA "C-Terminal VAL" 85 # biotype 602 N "C-Terminal LEU" 180 # biotype 603 CA "C-Terminal LEU" 225 # biotype 604 C "C-Terminal LEU" 213 # biotype 605 HN "C-Terminal LEU" 183 # biotype 606 OXT "C-Terminal LEU" 214 # biotype 607 HA "C-Terminal LEU" 85 # biotype 608 N "C-Terminal ILE" 180 # biotype 609 CA "C-Terminal ILE" 225 # biotype 610 C "C-Terminal ILE" 213 # biotype 611 HN "C-Terminal ILE" 183 # biotype 612 OXT "C-Terminal ILE" 214 # biotype 613 HA "C-Terminal ILE" 85 # biotype 614 N "C-Terminal SER" 180 # biotype 615 CA "C-Terminal SER" 225 # biotype 616 C "C-Terminal SER" 213 # biotype 617 HN "C-Terminal SER" 183 # biotype 618 OXT "C-Terminal SER" 214 # biotype 619 HA "C-Terminal SER" 85 # biotype 620 N "C-Terminal THR" 180 # biotype 621 CA "C-Terminal THR" 225 # biotype 622 C "C-Terminal THR" 213 # biotype 623 HN "C-Terminal THR" 183 # biotype 624 OXT "C-Terminal THR" 214 # biotype 625 HA "C-Terminal THR" 85 # biotype 626 N "C-Terminal CYS (SH)" 180 # biotype 627 CA "C-Terminal CYS (SH)" 225 # biotype 628 C "C-Terminal CYS (SH)" 213 # biotype 629 HN "C-Terminal CYS (SH)" 183 # biotype 630 OXT "C-Terminal CYS (SH)" 214 # biotype 631 HA "C-Terminal CYS (SH)" 85 # biotype 632 N "C-Terminal CYX (SS)" 180 # biotype 633 CA "C-Terminal CYX (SS)" 225 # biotype 634 C "C-Terminal CYX (SS)" 213 # biotype 635 HN "C-Terminal CYX (SS)" 183 # biotype 636 OXT "C-Terminal CYX (SS)" 214 # biotype 637 HA "C-Terminal CYX (SS)" 85 # biotype 638 N "C-Terminal CYD (S-)" -1 # biotype 639 CA "C-Terminal CYD (S-)" -1 # biotype 640 C "C-Terminal CYD (S-)" -1 # biotype 641 HN "C-Terminal CYD (S-)" -1 # biotype 642 OXT "C-Terminal CYD (S-)" -1 # biotype 643 HA "C-Terminal CYD (S-)" -1 # biotype 644 N "C-Terminal PRO" 181 # biotype 645 CA "C-Terminal PRO" 228 # biotype 646 C "C-Terminal PRO" 213 # biotype 647 OXT "C-Terminal PRO" 214 # biotype 648 HA "C-Terminal PRO" 85 # biotype 649 N "C-Terminal PHE" 180 # biotype 650 CA "C-Terminal PHE" 225 # biotype 651 C "C-Terminal PHE" 213 # biotype 652 HN "C-Terminal PHE" 183 # biotype 653 OXT "C-Terminal PHE" 214 # biotype 654 HA "C-Terminal PHE" 85 # biotype 655 N "C-Terminal TYR" 180 # biotype 656 CA "C-Terminal TYR" 225 # biotype 657 C "C-Terminal TYR" 213 # biotype 658 HN "C-Terminal TYR" 183 # biotype 659 OXT "C-Terminal TYR" 214 # biotype 660 HA "C-Terminal TYR" 85 # biotype 661 N "C-Terminal TYD (O-)" -1 # biotype 662 CA "C-Terminal TYD (O-)" -1 # biotype 663 C "C-Terminal TYD (O-)" -1 # biotype 664 HN "C-Terminal TYD (O-)" -1 # biotype 665 OXT "C-Terminal TYD (O-)" -1 # biotype 666 HA "C-Terminal TYD (O-)" -1 # biotype 667 N "C-Terminal TRP" 180 # biotype 668 CA "C-Terminal TRP" 225 # biotype 669 C "C-Terminal TRP" 213 # biotype 670 HN "C-Terminal TRP" 183 # biotype 671 OXT "C-Terminal TRP" 214 # biotype 672 HA "C-Terminal TRP" 85 # biotype 673 N "C-Terminal HIS (+)" 180 # biotype 674 CA "C-Terminal HIS (+)" 225 # biotype 675 C "C-Terminal HIS (+)" 213 # biotype 676 HN "C-Terminal HIS (+)" 183 # biotype 677 OXT "C-Terminal HIS (+)" 214 # biotype 678 HA "C-Terminal HIS (+)" 85 # biotype 679 N "C-Terminal HIS (HD)" 180 # biotype 680 CA "C-Terminal HIS (HD)" 225 # biotype 681 C "C-Terminal HIS (HD)" 213 # biotype 682 HN "C-Terminal HIS (HD)" 183 # biotype 683 OXT "C-Terminal HIS (HD)" 214 # biotype 684 HA "C-Terminal HIS (HD)" 85 # biotype 685 N "C-Terminal HIS (HE)" 180 # biotype 686 CA "C-Terminal HIS (HE)" 225 # biotype 687 C "C-Terminal HIS (HE)" 213 # biotype 688 HN "C-Terminal HIS (HE)" 183 # biotype 689 OXT "C-Terminal HIS (HE)" 214 # biotype 690 HA "C-Terminal HIS (HE)" 85 # biotype 691 N "C-Terminal ASP" 180 # biotype 692 CA "C-Terminal ASP" 225 # biotype 693 C "C-Terminal ASP" 213 # biotype 694 HN "C-Terminal ASP" 183 # biotype 695 OXT "C-Terminal ASP" 214 # biotype 696 HA "C-Terminal ASP" 85 # biotype 697 N "C-Terminal ASH (COOH)" -1 # biotype 698 CA "C-Terminal ASH (COOH)" -1 # biotype 699 C "C-Terminal ASH (COOH)" -1 # biotype 700 HN "C-Terminal ASH (COOH)" -1 # biotype 701 OXT "C-Terminal ASH (COOH)" -1 # biotype 702 HA "C-Terminal ASH (COOH)" -1 # biotype 703 N "C-Terminal ASN" 180 # biotype 704 CA "C-Terminal ASN" 225 # biotype 705 C "C-Terminal ASN" 213 # biotype 706 HN "C-Terminal ASN" 183 # biotype 707 OXT "C-Terminal ASN" 214 # biotype 708 HA "C-Terminal ASN" 85 # biotype 709 N "C-Terminal GLU" 180 # biotype 710 CA "C-Terminal GLU" 225 # biotype 711 C "C-Terminal GLU" 213 # biotype 712 HN "C-Terminal GLU" 183 # biotype 713 OXT "C-Terminal GLU" 214 # biotype 714 HA "C-Terminal GLU" 85 # biotype 715 N "C-Terminal GLH (COOH)" -1 # biotype 716 CA "C-Terminal GLH (COOH)" -1 # biotype 717 C "C-Terminal GLH (COOH)" -1 # biotype 718 HN "C-Terminal GLH (COOH)" -1 # biotype 719 OXT "C-Terminal GLH (COOH)" -1 # biotype 720 HA "C-Terminal GLH (COOH)" -1 # biotype 721 N "C-Terminal GLN" 180 # biotype 722 CA "C-Terminal GLN" 225 # biotype 723 C "C-Terminal GLN" 213 # biotype 724 HN "C-Terminal GLN" 183 # biotype 725 OXT "C-Terminal GLN" 214 # biotype 726 HA "C-Terminal GLN" 85 # biotype 727 N "C-Terminal MET" 180 # biotype 728 CA "C-Terminal MET" 225 # biotype 729 C "C-Terminal MET" 213 # biotype 730 HN "C-Terminal MET" 183 # biotype 731 OXT "C-Terminal MET" 214 # biotype 732 HA "C-Terminal MET" 85 # biotype 733 N "C-Terminal LYS" 180 # biotype 734 CA "C-Terminal LYS" 225 # biotype 735 C "C-Terminal LYS" 213 # biotype 736 HN "C-Terminal LYS" 183 # biotype 737 OXT "C-Terminal LYS" 214 # biotype 738 HA "C-Terminal LYS" 85 # biotype 739 N "C-Terminal LYD (NH2)" -1 # biotype 740 CA "C-Terminal LYD (NH2)" -1 # biotype 741 C "C-Terminal LYD (NH2)" -1 # biotype 742 HN "C-Terminal LYD (NH2)" -1 # biotype 743 OXT "C-Terminal LYD (NH2)" -1 # biotype 744 HA "C-Terminal LYD (NH2)" -1 # biotype 745 N "C-Terminal ARG" 180 # biotype 746 CA "C-Terminal ARG" 225 # biotype 747 C "C-Terminal ARG" 213 # biotype 748 HN "C-Terminal ARG" 183 # biotype 749 OXT "C-Terminal ARG" 214 # biotype 750 HA "C-Terminal ARG" 85 # biotype 751 N "C-Terminal ORN" 180 # biotype 752 CA "C-Terminal ORN" 225 # biotype 753 C "C-Terminal ORN" 213 # biotype 754 HN "C-Terminal ORN" 183 # biotype 755 OXT "C-Terminal ORN" 214 # biotype 756 HA "C-Terminal ORN" 85 # biotype 757 N "C-Terminal AIB" 180 # biotype 758 CA "C-Terminal AIB" 227 # biotype 759 C "C-Terminal AIB" 213 # biotype 760 HN "C-Terminal AIB" 183 # biotype 761 OXT "C-Terminal AIB" 214 # biotype 762 N "Deprotonated N-Terminus" -1 # biotype 763 H "Deprotonated N-Terminus" -1 # biotype 764 C "Formyl N-Terminus" 177 # biotype 765 H "Formyl N-Terminus" 221 # biotype 766 O "Formyl N-Terminus" 178 # biotype 767 CH3 "Acetyl N-Terminus" 80 # biotype 768 H "Acetyl N-Terminus" 85 # biotype 769 C "Acetyl N-Terminus" 177 # biotype 770 O "Acetyl N-Terminus" 178 # biotype 771 C "Protonated C-Terminus" -1 # biotype 772 O "Protonated C-Terminus" -1 # biotype 773 OH "Protonated C-Terminus" -1 # biotype 774 HO "Protonated C-Terminus" -1 # biotype 775 N "Amide C-Terminus" 179 # biotype 776 HN "Amide C-Terminus" 182 # biotype 777 N "N-MeAmide C-Terminus" 180 # biotype 778 HN "N-MeAmide C-Terminus" 183 # biotype 779 CH3 "N-MeAmide C-Terminus" 184 # biotype 780 H "N-MeAmide C-Terminus" 85 # biotype 2001 O "Water" 63 # biotype 2002 H "Water" 64 # biotype 2003 LI "Lithium Ion" 348 # biotype 2004 NA "Sodium Ion" 349 # biotype 2005 K "Potassium Ion" 350 # biotype 2006 RB "Rubidium Ion" 351 # biotype 2007 CS "Cesium Ion" 352 # biotype 2008 MG "Magnesium Ion" 353 # biotype 2009 CA "Calcium Ion" 354 # biotype 2010 SR "Strontium Ion" 355 # biotype 2011 BA "Barium Ion" 356 # biotype 2012 F "Fluoride Ion" 343 # biotype 2013 CL "Chloride Ion" 344 # biotype 2014 BR "Bromide Ion" 345 # biotype 2015 I "Iodide Ion" 346 # biotype 2016 ZN "Zinc Ion" 834 # ---------- (end of comment) ---------- # LAMMPS supports many different kinds of bonded and non-bonded # interactions which can be selected at run time. Eventually # we must inform LAMMPS which of them we will need. We specify # this in the "In Init" section: write_once("In Init") { units real atom_style full bond_style harmonic angle_style harmonic dihedral_style opls improper_style harmonic pair_style lj/cut/coul/long 11.0 11.0 # (Note to self: The pair_style used by OPLSAA/M (2015) is: # lj/charmm/coul/long 9.0 11.0 # ...so this will have to be updated eventually.) pair_modify mix geometric special_bonds lj/coul 0.0 0.0 0.5 kspace_style pppm 0.0001 } #end of init parameters # For more information: # https://docs.lammps.org/units.html # https://docs.lammps.org/atom_style.html # https://docs.lammps.org/pair_lj_cut_coul.html # https://docs.lammps.org/bond_harmonic.html # https://docs.lammps.org/angle_harmonic.html # https://docs.lammps.org/dihedral_opls.html # https://docs.lammps.org/improper_harmonic.html # https://docs.lammps.org/special_bonds.html # https://docs.lammps.org/kspace_style.html } # OPLSAA # OPTIONAL: # Generate a file ("log.cite.oplsaa") containing a couple papers # describing the OPLSAA force field, and its implementation in moltemplate. write_once("log.cite.oplsaa") { In case it is helpful, here is a list of papers relevant to the implementation of the OPLSAA force field used in moltemplate. The OPLS force field parameters in moltemplate were not taken directly from the original OPLS papers. Instead, they were obtained from files that are distributed with the TINKER software: (https://github.com/TinkerTools/tinker/blob/release/params/oplsaa.prm) So if you use the OPLSAA or OPLSUA force fields with moltemplate, please also cite the TINKER paper: - J.A. Rackers, Z. Wang, C. Lu, M.L. Laury, L.Lagardère, M.J. Schnieders, J-P. Piquemal, P. Ren, and J.W. Ponder J.Chem.Theory.Comput.,14(10):5273-5289, 2018 https://doi.org/10.1021/acs.jctc.8b00529 As for OPLS, any of these papers can be used to cite the version of OPLS provided by moltemplate: - W.L. Jorgensen and J. Tirado–Rives J. Comp. Chem., Volume 26, Issue 16 p. 1689-1700, 2005 https://doi.org/10.1002/jcc.20297 - W.L. Jorgensen and J. Tirado–Rives Proc. Nat. Acad. Sci, 102 (19) 6665-6670, 2005 https://doi.org/10.1073/pnas.0408037102 - W.L. Jorgensen, D.S. Maxwell, and J. Tirado-Rives J. Am. Chem. Soc. 1996, 118, 11225-11236. https://doi.org/10.1021/ja9621760 Incidentally, parameters used by both TINKER and moltemplate were taken from: - W. L. Jorgensen, July 2008, "OPLS All-Atom Parameters for Organic Molecules, Ions, Peptides & Nucleic Acids, July 2008", BOSS Version 4.8 ...although I doubt you need to cite this. (This document no longer appears to be publicly available, however several other versions of it can be found at http://zarbi.chem.yale.edu/doc/) Many additional OPLS papers have been published by the Jorgensen lab over the years, and the "oplsaa2024.lt" file probably contains parameters from several of them: http://zarbi.chem.yale.edu/publications.html However, depending on the type of simulation you want to run, only a small subset of these will be relevant to your work (if any). Since the force field parameters used here were taken from the 2008 version of BOSS, papers published after that time are not relevant to moltemplate users. } moltemplate-2.22.4/moltemplate/force_fields/oplsaa2008_original_format/000077500000000000000000000000001505070741300261225ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/oplsaa2008_original_format/AUTHOR.txt000066400000000000000000000002261505070741300276650ustar00rootroot00000000000000 OPLSAA force-field conversion tools provided by Jason Lambert and Andrew Jewett. LOPLSAA force-field conversion provided by Sebastian Echeverri. moltemplate-2.22.4/moltemplate/force_fields/oplsaa2008_original_format/README.txt000066400000000000000000000007441505070741300276250ustar00rootroot00000000000000The "oplsaa2024.lt" file contains force field parameters which we found in the "oplsaa.prm" file which is distributed with TINKER. Jay Ponder, (the author of TINKER) preferred that we do not distribute that file with moltemplate. However you can download that file here: https://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm This directory does contain other files ("loplsaa.prm") containing additional force field parameters that modify the original OPLSAA force field. moltemplate-2.22.4/moltemplate/force_fields/oplsaa2024.lt000066400000000000000000026117301505070741300232370ustar00rootroot00000000000000# This file was generated automatically using: # oplsaa2lt.py --name OPLSAA --out oplsaa2024.lt --par ../oplsaa2024_original_format/Jorgensen_et_al-2024-The_Journal_of_Physical_Chemistry_B.sup-2.par --sb ../oplsaa2024_original_format/Jorgensen_et_al-2024-The_Journal_of_Physical_Chemistry_B.sup-3.sb # This file contains OPLSAA parameters and rules for creating angle, dihedral, # and improper interactions according to OPLSAA conventions. # (By default, this information in this file comes from this paper: # https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602 # However that might not be true if custom "oplsaa.par" and "oplsaa.sb" # files were used when generating this file.) # # USAGE: You can create molecules using this force-field this way: # # import "oplsaa2024.lt" # # MyMolecule inherits OPLSAA { # # atom-id mol-id atom-type charge X Y Z # write('Data Atoms') { # $atom:c1 $mol @atom:143 0.00 -0.6695 0.00000 0.000 # $atom:h11 $mol @atom:144 0.00 -1.23422 -0.85446 0.000 # : # } # } # # The atom charge in your molecule definition are ignored here and can be set # to 0.0. (Charges will be assigned later according to the force field rules.) # Responsibility for choosing the atom types (eg "@atom:143", "@atom:144") falls # on the user. You must select the type of each atom in the molecule carefully # by looking at the description in the "In Charges" section of this file # (see below), and looking for a reasonable match. If your simulation is # non-neutral, or moltemplate complains that you have missing bond, angle, or # dihedral types, this means at least one of your atom types is incorrect. OPLSAA { # Below we will use lammps "set" command to assign atom charges # by atom type. https://docs.lammps.org/set.html # NOTE1: the commented blocks that you'll find are copied as found in the # original FF-file, so they don't respect the format/syntax used here # (I thought some of them could be useful anyway, so I kept them here) # NOTE2: I tried to maintain the same two-letter 'general' types as from # the original FF file. However, some changes had to be made to comply # to the inner functioning of moltemplate. Such changes were: # # C: --> C° # C$ --> C^ # N$ --> N^ # O$ --> O^ # C# --> C| # N* --> N§ # C(O) --> C⟮ # NOTE3: The original FF file had types for different water models, # but it was missing the relevant bonded interactions; therefore, I # skipped the water types from the original FF, and hardcoded some simple # water models, with the relevant bonded parameters # NOTE4: Water TIP*/SPC* models parameters are taken from LAMMPS doc, # the user is invited to read the proper sections in the LAMMPS user manual # to properly understand how to setup a simulation with the desided model. # As for OPC, it seems it could be implemented in LAMMPS similarly to the # TIP4P model (where OM distance should be 0.1594 angstrom). write_once("In Charges") { set type @atom:1 charge 0.000 # H - H~ | Types 1-18, 35, 53 give generic L-J set type @atom:2 charge 0.000 # He - He | parameters for QM/MM calculations. set type @atom:3 charge 0.000 # Li - Li | LJ params for H on heteroatom are set set type @atom:4 charge 0.000 # Be - Be | to zero by BOSS. set type @atom:5 charge 0.000 # B - B~ | set type @atom:6 charge 0.000 # C - C~ | set type @atom:7 charge 0.000 # N - N~ | set type @atom:8 charge 0.000 # O - O~ | set type @atom:9 charge 0.000 # F - F~ | set type @atom:10 charge 0.000 # Ne - Ne | set type @atom:11 charge 0.000 # Na - Na | set type @atom:12 charge 0.000 # Mg - Mg | set type @atom:13 charge 0.000 # Al - Al | set type @atom:14 charge 0.000 # Si - Si | set type @atom:15 charge 0.000 # P - P~ | set type @atom:16 charge 0.000 # S - S~ | set type @atom:17 charge 0.000 # Cl - Cl | set type @atom:18 charge 0.000 # Ar - Ar | set type @atom:20 charge 0.000 # Ne - Ne | 2-A probe set type @atom:35 charge 0.000 # Br - Br | set type @atom:53 charge 0.000 # I - I~ | # # This file contains the non-bonded and torsional parameters that have been # published for the OPLS-AA force field and other unpublished parameters. # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, # J. Am. Chem. Soc. 118, 11225-11236 (1996). # # New Alkane Parameters - OPLS/2020 - also see 711-716 # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. # J. Phys. Chem. B 2022, 126, 5896-5907. set type @atom:54 charge -0.180 # C - CT | n-CH3 all-atom C: alkanes set type @atom:55 charge -0.180 # C - CT | iso-CH3 all-atom C: alkanes set type @atom:56 charge -0.180 # C - CT | neo-CH3 all-atom C: alkanes set type @atom:57 charge -0.120 # C - CT | CH2 all-atom C: alkanes set type @atom:58 charge -0.060 # C - CT | CH all-atom C: alkanes set type @atom:59 charge 0.00 # C - CT | C all-atom C: alkanes set type @atom:60 charge 0.060 # H - HC | H all-atom H: alkanes set type @atom:61 charge -0.065 # C - CT | all-atom C: CH3, toluene set type @atom:62 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene set type @atom:63 charge 0.055 # C - CT | all-atom C: CH, i-propyl benzene set type @atom:64 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene # Types 66-134 include UA parameters for # stored solvent models for BOSS and # should not be removed. set type @atom:66 charge 0.0 # C - C4 | CH4 66-77: JACS,106,6638 (1984) set type @atom:67 charge 0.0 # C - C3 | CH3 (C1) ETHANE set type @atom:68 charge 0.0 # C - C3 | CH3 (C2) N-ALKANES set type @atom:69 charge 0.0 # C - C3 | CH3 (C3) ISOBUTANE set type @atom:70 charge 0.0 # C - C3 | CH3 (C4) NEOPENTANE set type @atom:71 charge 0.0 # C - C2 | CH2 (SP3) ALKANES set type @atom:72 charge 0.0 # C - C9 | CH2 (SP2) 1-ALKENES set type @atom:73 charge 0.0 # C - CH | CH (SP3) ISOBUTANE set type @atom:74 charge 0.0 # C - C8 | CH (SP2) 2-ALKENES set type @atom:75 charge 0.0 # C - CD | CH (AROM) BENZENOID united atom set type @atom:76 charge 0.0 # C - CT | C (SP3) NEOPENTANE set type @atom:77 charge 0.0 # C - C7 | C (SP2) ISOBUTENE set type @atom:78 charge -0.700 # O - OH | O ALCOHOLS JPC,90,1276 (1986) set type @atom:79 charge 0.435 # H - HO | H(O) ALCOHOLS " set type @atom:80 charge 0.265 # C - C3 | CH3 IN METHANOL " set type @atom:81 charge 0.265 # C - C2 | CH2 IN ETHANOL " set type @atom:82 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) set type @atom:83 charge -0.450 # S - SH | S IN RSH " set type @atom:84 charge -0.470 # S - S~ | S IN RSR " set type @atom:85 charge -0.300 # S - S~ | S IN RSSR " set type @atom:86 charge 0.235 # H - HS | H IN H2S " set type @atom:87 charge 0.270 # H - HS | H(S) IN RSH " set type @atom:88 charge 0.180 # C - C3 | CH3 IN CH3SH " set type @atom:89 charge 0.180 # C - C2 | CH2 IN CH3CH2SH " set type @atom:90 charge 0.235 # C - C3 | CH3 IN CH3SR " set type @atom:91 charge 0.235 # C - C2 | CH2 IN RCH2SR " set type @atom:92 charge 0.300 # C - C3 | CH3 IN CH3SSR " set type @atom:93 charge 0.300 # C - C2 | CH2 IN RCH2SSR " set type @atom:94 charge -0.430 # N - NZ | N IN CH3CN Mol.Phys.,63,547 (1988) set type @atom:95 charge 0.280 # C - CZ | C IN CH3CN " set type @atom:96 charge 0.150 # C - C3 | CH3 IN CH3CN united atom " set type @atom:100 charge 0.0 # DM - DM | DUMMY ATOM set type @atom:101 charge 0.000 # He - He | Helium - " " set type @atom:102 charge 0.0 # Ne - Ne | Neon - Hirschfelder (Wiley,1954) set type @atom:103 charge 0.000 # Ar - Ar | Ar - Verlet & Weis, set type @atom:104 charge 0.000 # Kr - Kr | Kr - Mol.Phys.,24,1013 (1972) set type @atom:105 charge 0.000 # Xe - Xe | Xe - " set type @atom:106 charge 0.265 # C - CH | CH (SP3) ISOPROPANOL set type @atom:107 charge 0.265 # C - CT | C (SP3) T-BUTANOL set type @atom:108 charge -0.50 # O - OS | ETHER O JCC,11,958 (1990) UA set type @atom:109 charge 0.25 # C - C3 | ETHER CH3 (-O) " set type @atom:110 charge 0.25 # C - C2 | ETHER CH2 (-O) " set type @atom:118 charge 0.500 # C - C2 | CH2 Methylenechloride C-Cl=1.772 set type @atom:119 charge -0.250 # Cl - Cl | Cl Methylenechloride ClCCl = 111.8 set type @atom:120 charge 0.420 # C - CH | CH Chloroform JPC,94,1683 (1990) set type @atom:121 charge -0.140 # Cl - Cl | Cl Chloroform C-Cl=1.758 ClCCl = 111.3 set type @atom:122 charge 0.248 # C - CT | C CCl4 set type @atom:123 charge -0.062 # Cl - Cl | Cl CCl4 set type @atom:124 charge 0.139 # S - SZ | DMSO UA unpublished set type @atom:125 charge -0.459 # O - OY | DMSO set type @atom:126 charge 0.160 # C - C3 | DMSO set type @atom:127 charge -1.020 # N - NT | Ammonia - OPLS-AA set type @atom:128 charge 0.340 # H - H~ | Ammonia set type @atom:129 charge -0.500 # O - O~ | O in DMF - united atom set type @atom:130 charge -0.570 # N - N~ | N in DMF - united atom set type @atom:131 charge 0.500 # C - C~ | C in C=O for UA formamide, DMF. set type @atom:132 charge 0.285 # C - C3 | CH3 in HCON(CH3)2 DMF # ALL-ATOM PARAMETERS below here # 135 - 140 are old OPLS-AA alkane parameters set type @atom:135 charge -0.18 # C - CT | CH3 all-atom C: alkanes set type @atom:136 charge -0.12 # C - CT | CH2 all-atom C: alkanes set type @atom:137 charge -0.06 # C - CT | CH all-atom C: alkanes set type @atom:138 charge -0.24 # C - CT | CH4 all-atom C: methane mod 1/2020 set type @atom:139 charge 0.00 # C - CT | C all-atom C: alkanes set type @atom:140 charge 0.06 # H - HC | H all-atom H: alkanes set type @atom:141 charge 0.000 # C - CM | alkene C (R2-C=) all atom set type @atom:142 charge -0.115 # C - CM | alkene C (RH-C=) all atom set type @atom:143 charge -0.230 # C - CM | alkene C (H2-C=) all atom set type @atom:144 charge 0.115 # H - HC | alkene H (H-C=) all atom # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 set type @atom:145 charge -0.115 # C - CA | Benzene C - 12 site OPLS/2020 set type @atom:146 charge 0.115 # H - HA | Benzene H - 12 site " set type @atom:147 charge 0.000 # C - CB | Naphthalene fusion C (C9) set type @atom:148 charge -0.065 # C - CT | all-atom C: CH3, toluene set type @atom:149 charge -0.005 # C - CT | all-atom C: CH2, ethyl benzene set type @atom:150 charge -0.115 # C - C= | diene =CH-CH=; see 178 also set type @atom:151 charge -0.200 # Cl - Cl | Cl in alkyl chlorides JPCB 16264 (2004) set type @atom:152 charge -0.006 # C - CT | RCH2Cl " " set type @atom:153 charge 0.103 # H - HC | H in RCH2Cl set type @atom:154 charge -0.683 # O - OH | all-atom O: mono alcohols set type @atom:155 charge 0.418 # H - HO | all-atom H(O): mono alcohols set type @atom:156 charge 0.040 # H - HC | all-atom H(C): methanol set type @atom:157 charge 0.145 # C - CT | all-atom C: CH3 & CH2, prim. alcohols set type @atom:158 charge 0.205 # C - CT | all-atom C: CH, sec. alcohols set type @atom:159 charge 0.232 # C - CT | all-atom C: C, tert. alcohols OPLS/2020 set type @atom:160 charge -0.650 # O - OH | all-atom O: mono tert. alcohols OPLS/2020 set type @atom:165 charge 0.000 # C - CA | Cipso in styrene set type @atom:166 charge 0.100 # C - CA | C(OH) phenol Use with all set type @atom:167 charge -0.530 # O - OH | O phenol atom C, H set type @atom:168 charge 0.430 # H - HO | H phenol 145 & 146 set type @atom:169 charge -0.700 # O - OH | O: diols set type @atom:170 charge 0.435 # H - HO | H(O): diols set type @atom:171 charge -0.730 # O - OH | O: triols set type @atom:172 charge 0.465 # H - HO | H(O): triols set type @atom:173 charge 0.145 # C - CT | C(H2OH): diols, triols set type @atom:174 charge 0.205 # C - CT | C(HROH): " set type @atom:175 charge 0.265 # C - CT | C(R2OH): " set type @atom:176 charge 0.060 # H - HC | H(CXOH): " OPLS/2020 set type @atom:177 charge -0.170 # O - OS | diphenyl ether OPLS/2020 set type @atom:178 charge 0.000 # C - C= | diene =CR-RC=; see 150 also set type @atom:179 charge -0.285 # O - OS | O: anisole OPLS/2020 set type @atom:180 charge -0.400 # O - OS | O: dialkyl ether OPLS/2020 set type @atom:181 charge 0.110 # C - CT | C(H3OR): methyl ether set type @atom:182 charge 0.140 # C - CT | C(H2OR): ethyl ether set type @atom:183 charge 0.170 # C - CT | C(HOR): i-Pr ether set type @atom:184 charge 0.200 # C - CT | C(OR): t-Bu ether set type @atom:185 charge 0.030 # H - HC | H(COR): alpha H ether OPLS/2020 see 794 set type @atom:186 charge -0.330 # O - OS | O: acetal/hemiacetal ether O OPLS/2020 set type @atom:187 charge -0.700 # O - OH | O(H): hemiacetal set type @atom:188 charge 0.435 # H - HO | H(O): hemiacetal set type @atom:189 charge 0.060 # C - CO | C(H2O2): acetal OCH2O set type @atom:190 charge 0.100 # H - HC | H(CHO2): acetal OCH2O set type @atom:191 charge 0.195 # C - CO | C(H2O2): hemiacetal OCH2OH set type @atom:192 charge 0.100 # H - HC | H(CHO2): hemiacetal OCH2OH set type @atom:193 charge 0.160 # C - CO | C(HCO2): acetal OCHRO set type @atom:194 charge 0.100 # H - HC | H(CHO2): acetal OCHRO set type @atom:195 charge 0.295 # C - CO | C(HCO2): hemiacetal OCHROH set type @atom:196 charge 0.100 # H - HC | H(C2O2): hemiacetal OCHROH set type @atom:197 charge 0.260 # C - CO | C(C2O2): acetal OCRRO set type @atom:198 charge 0.395 # C - CO | C(C2O2): hemiacetal OCRROH set type @atom:199 charge 0.085 # C - CA | C(OMe) anisole OPLS/2020 set type @atom:200 charge -0.335 # S - SH | all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) set type @atom:201 charge -0.470 # S - SH | S IN H2S JPC,90,6379 (1986) set type @atom:202 charge -0.335 # S - S~ | all-atom S: sulfides OPLS-AA/L set type @atom:203 charge -0.2175 # S - S~ | all-atom S: disulfides OPLS-AA/L set type @atom:204 charge 0.155 # H - HS | all-atom H(S): thiols (mod 11/99) set type @atom:205 charge 0.235 # H - HS | H IN H2S JPC,90,6379 (1986) set type @atom:206 charge 0.060 # C - CT | all-atom C: CH2, thiols set type @atom:207 charge 0.120 # C - CT | all-atom C: CH, thiols set type @atom:208 charge 0.180 # C - CT | all-atom C: C, thiols set type @atom:209 charge -0.0125 # C - CT | all-atom C: CH3, sulfides OPLS-AA/L set type @atom:210 charge 0.0475 # C - CT | all-atom C: CH2, sulfides OPLS-AA/L set type @atom:211 charge 0.1175 # C - CT | all-atom C: CH, sulfides OPLS-AA/L set type @atom:212 charge 0.1675 # C - CT | all-atom C: C, sulfides OPLS-AA/L set type @atom:213 charge 0.0375 # C - CT | all-atom C: CH3, disulfides set type @atom:214 charge 0.0975 # C - CT | all-atom C: CH2, disulfides set type @atom:215 charge 0.1575 # C - CT | all-atom C: CH, disulfides set type @atom:216 charge 0.2175 # C - CT | all-atom C: C, disulfides set type @atom:217 charge 0.000 # C - CT | all-atom C: CH3, methanethiol set type @atom:218 charge 0.200 # C - CT | C in CH2OH - benzyl alcohols set type @atom:219 charge 0.260 # C - CT | C in CHROH - benzyl alcohols set type @atom:220 charge 0.320 # C - CT | C in CR2OH - benzyl alcohols set type @atom:221 charge -0.055 # C - CA | C(CH2OH) - benzyl alcohols, nitriles set type @atom:222 charge -0.320 # S - S~ | S in thioanisoles OPLS-AA/L set type @atom:223 charge 0.080 # C - CT | C in RCH2NH2 and Gly CA (See 900 for amines) set type @atom:224 charge 0.140 # C - CT | C in R2CHNH2 and Ala CA set type @atom:225 charge 0.200 # C - CT | C in R3CNH2 and Aib CA set type @atom:226 charge -0.120 # Cl - Cl | chloroalkene Cl (ClH-C=) - see also 398 set type @atom:227 charge 0.005 # C - CM | chloroalkene C (ClH-C=) set type @atom:228 charge 0.1025 # C - CA | C(SMe) thioanisole set type @atom:229 charge 0.140 # C - CT | C on N: secondary N-CHR2 amide set type @atom:230 charge 0.200 # C - CT | C on N: secondary N-CR3 amide set type @atom:231 charge 0.700 # C - C~ | C: C=O in benzophenone set type @atom:232 charge 0.565 # C - C~ | C: C=O in benzaldehyde set type @atom:233 charge 0.585 # C - C~ | C: C=O in acetophenone set type @atom:234 charge 0.615 # C - C~ | C: C=O in benzamide set type @atom:235 charge 0.500 # C - C~ | C: C=O in amide. Acyl R in amides set type @atom:236 charge -0.500 # O - O~ | O: C=O in amide. is neutral - use set type @atom:237 charge -0.760 # N - N~ | N: primary amide. alkane parameters. set type @atom:238 charge -0.500 # N - N~ | N: secondary amide 279 for formyl H. set type @atom:239 charge -0.140 # N - N~ | N: tertiary amide NEW TERT AMIDE PARAMETERS: set type @atom:240 charge 0.380 # H - H~ | H on N: primary amide see 1035-1045 set type @atom:241 charge 0.300 # H - H~ | H on N: secondary amide set type @atom:242 charge 0.020 # C - CT | C on N: secondary N-Me amide set type @atom:243 charge -0.110 # C - CT | C on N: tertiary N-Me amide set type @atom:244 charge 0.080 # C - CT | C on N: secondary N-CH2R amide set type @atom:245 charge -0.050 # C - CT | C on N: tertiary N-CH2R amide (Pro Cdelta) set type @atom:246 charge 0.010 # C - CT | C on N: tertiary N-CHR2 amide (Pro Calpha) set type @atom:247 charge 0.142 # C - C~ | C in O=C(NH2)2 Urea set type @atom:248 charge -0.390 # O - O~ | O in O=C(NH2)2 Urea Isr. J. Chem set type @atom:249 charge -0.542 # N - N~ | N in O=C(NH2)2 Urea 33, 323 (93) set type @atom:250 charge 0.333 # H - H~ | H in O=C(NH2)2 Urea set type @atom:251 charge -0.490 # N - N~ | N in imide set type @atom:252 charge 0.420 # C - C~ | C(=O) in imide set type @atom:253 charge -0.420 # O - O~ | O in imide set type @atom:254 charge 0.370 # H - H~ | H(N) in imide set type @atom:255 charge 0.060 # H - HC | H(C) in formimide set type @atom:256 charge -0.120 # C - CT | C in CH3 imide set type @atom:257 charge -0.060 # C - CT | C in RCH2 imide set type @atom:258 charge 0.000 # C - CT | C in R2CH imide set type @atom:259 charge 0.060 # C - CT | C in R3C imide set type @atom:260 charge 0.035 # C - CA | C(CN) benzonitrile cyano set type @atom:261 charge 0.395 # C - CZ | C(N) benzonitrile set type @atom:262 charge -0.430 # N - NZ | N benzonitrile set type @atom:263 charge 0.180 # C - CA | C(Cl) chlorobenzene set type @atom:264 charge -0.180 # Cl - Cl | Cl chlorobenzene set type @atom:265 charge -0.385 # N - N~ | N: N-phenylacetamide set type @atom:266 charge 0.085 # C - CA | ipso C in N-phenylacetamide set type @atom:267 charge 0.520 # C - C~ | Co in CCOOH carboxylic acid set type @atom:268 charge -0.530 # O - OH | Oh in CCOOH R in RCOOH is set type @atom:269 charge -0.440 # O - O~ | Oc in CCOOH neutral; use 135-140 set type @atom:270 charge 0.450 # H - HO | H in CCOOH set type @atom:271 charge 0.700 # C - C~ | C in COO- carboxylate set type @atom:272 charge -0.800 # O - O2 | O: O in COO- carboxylate set type @atom:273 charge -0.280 # C - CT | C: CH3, carboxylate ion set type @atom:274 charge -0.220 # C - CT | C: CH2, carboxylate ion set type @atom:275 charge -0.160 # C - CT | C: CH, carboxylate ion set type @atom:276 charge -0.100 # C - CT | C: C, carboxylate ion set type @atom:277 charge 0.450 # C - C~ | AA C: aldehyde & acyl halide - for C-alpha use set type @atom:278 charge -0.450 # O - O~ | AA O: aldehyde & acyl halide - 135-139 set type @atom:279 charge 0.000 # H - HC | AA H-alpha in aldehyde & formamide set type @atom:280 charge 0.470 # C - C~ | AA C: ketone - for C-alpha use set type @atom:281 charge -0.470 # O - O~ | AA O: ketone - 135-139 set type @atom:282 charge 0.060 # H - HC | AA H on C-alpha in ketone & aldehyde & acyl halide set type @atom:283 charge 0.040 # C - CT | AA C-alpha on C-terminal ALA set type @atom:284 charge -0.020 # C - CT | AA C-alpha on C-terminal GLY set type @atom:285 charge -0.090 # C - CT | AA C-alpha on C-terminal PRO set type @atom:286 charge -0.40 # N - N3 | N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ set type @atom:287 charge -0.30 # N - N3 | N (RNH3+) " set type @atom:288 charge 0.00 # N - N3 | N (R4N+) " Ammonium Ions set type @atom:289 charge 0.35 # H - H3 | H (NH4+) " see also 940-945, set type @atom:290 charge 0.33 # H - H3 | H (RNH3+) " 1120-1130, 309-310 set type @atom:291 charge 0.130 # C - CT | C in CH3NH3+ set type @atom:292 charge 0.190 # C - CT | C in RCH2NH3+ & CA in N-term Gly set type @atom:293 charge 0.250 # C - CT | C in R2CHNH3+ & CA in N-term Ala, etc. set type @atom:294 charge 0.310 # C - CT | C in R3CNH3+ set type @atom:295 charge 0.230 # C - CT | AA:C-alpha in N-term PRO set type @atom:296 charge 0.170 # C - CT | AA:C-delta in N-term PRO set type @atom:297 charge 0.110 # C - CT | CT in CH3NH2+R set type @atom:298 charge 0.090 # C - CT | AA C-alpha in Gly zwitterion set type @atom:299 charge 0.150 # C - CT | AA C-alpha in Ala zwitterion set type @atom:300 charge -0.800 # N - N2 | N: guanidinium NH2 set type @atom:301 charge 0.460 # H - H3 | H: guanidinium NH2 set type @atom:302 charge 0.640 # C - CA | C: guanidinium C+ set type @atom:303 charge -0.700 # N - N2 | N: guanidinium NHR set type @atom:304 charge 0.440 # H - H3 | H: guanidinium NHR set type @atom:305 charge 0.200 # C - CT | C: CH3, methylguanidinium set type @atom:306 charge -0.110 # C - CT | C: CH3, ethylguanidinium set type @atom:307 charge 0.190 # C - CT | C: CH2(D), ARG, ethylguanidinium set type @atom:308 charge -0.050 # C - CT | C: CH2(G), ARG set type @atom:309 charge -0.20 # N - N3 | N (R2NH2+) set type @atom:310 charge 0.31 # H - H3 | H (R2NH2+) set type @atom:311 charge -0.46 # N - NC | DAP N1 Diamino- set type @atom:312 charge 0.36 # C - CA | DAP C2 pyridine set type @atom:313 charge -0.85 # N - N2 | DAP N-amine set type @atom:314 charge 0.37 # H - H~ | DAP H-amine set type @atom:315 charge -0.15 # C - CA | DAP C3 set type @atom:316 charge 0.10 # H - HA | DAP H3 set type @atom:317 charge -0.04 # C - CA | DAP C4 set type @atom:318 charge 0.10 # H - HA | DAP H4 set type @atom:319 charge -0.60 # N - NA | Uracil N1 -use 938 for nucleoside set type @atom:320 charge 0.50 # C - C~ | Uracil C2 set type @atom:321 charge -0.51 # N - NA | Uracil N3 set type @atom:322 charge 0.45 # C - C~ | Uracil C4 set type @atom:323 charge -0.07 # C - CM | Uracil C5 set type @atom:324 charge 0.08 # C - CM | Uracil C6 set type @atom:325 charge 0.41 # H - H~ | Uracil H-N1 set type @atom:326 charge -0.40 # O - O~ | Uracil O-C2 set type @atom:327 charge 0.36 # H - H~ | Uracil H-N3 set type @atom:328 charge -0.42 # O - O~ | Uracil O-C4 set type @atom:329 charge 0.10 # H - HC | Uracil H-C5 set type @atom:330 charge 0.10 # H - HC | Uracil H-C6 Thymine set type @atom:331 charge -0.14 # C - CT | Thymine C-C5 set type @atom:332 charge 0.08 # H - HC | Thymine H-CC5 set type @atom:333 charge -0.56 # N - NA | Cytosine N1 -use 937 for nucleoside set type @atom:334 charge 0.55 # C - C~ | Cytosine C2 set type @atom:335 charge -0.54 # N - NC | Cytosine N3 set type @atom:336 charge 0.46 # C - CA | Cytosine C4 Nucleotide base set type @atom:337 charge -0.06 # C - CM | Cytosine C5 parameters: set type @atom:338 charge 0.10 # C - CM | Cytosine C6 JACS,113,2810(1991) set type @atom:339 charge 0.38 # H - H~ | Cytosine H-N1 set type @atom:340 charge -0.48 # O - O~ | Cytosine O-C2 set type @atom:341 charge -0.79 # N - N2 | Cytosine N-C4 set type @atom:342 charge 0.385 # H - H~ | Cytosine H-NC4/N3 set type @atom:343 charge 0.355 # H - H~ | Cytosine H-NC4/C5 set type @atom:344 charge 0.10 # H - HC | Cytosine H-C5 set type @atom:345 charge 0.10 # H - HA | Cytosine H-C6 set type @atom:346 charge -0.53 # N - NC | Adenine N1 set type @atom:347 charge 0.22 # C - CQ | Adenine C2 set type @atom:348 charge -0.55 # N - NC | Adenine N3 set type @atom:349 charge 0.38 # C - CB | Adenine C4 set type @atom:350 charge 0.15 # C - CB | Adenine C5 set type @atom:351 charge 0.44 # C - CA | Adenine C6 set type @atom:352 charge -0.49 # N - NB | Adenine N7 Guanine set type @atom:353 charge 0.20 # C - CR | Adenine C8 Guanine set type @atom:354 charge -0.50 # N - NA | Adenine N9 Guanine -use 936 for set type @atom:355 charge 0.20 # H - HA | Adenine H-C2 nucleoside set type @atom:356 charge -0.81 # N - N2 | Adenine N-C6 set type @atom:357 charge 0.385 # H - H~ | Adenine H-NC6/N1 set type @atom:358 charge 0.355 # H - H~ | Adenine H-NC6/C5 set type @atom:359 charge 0.20 # H - HA | Adenine H-C8 Guanine set type @atom:360 charge 0.35 # H - H~ | Adenine H-N9 Guanine set type @atom:361 charge -0.56 # N - NA | Guanine N1 set type @atom:362 charge 0.46 # C - CA | Guanine C2 set type @atom:363 charge -0.51 # N - NC | Guanine N3 set type @atom:364 charge 0.34 # C - CB | Guanine C4 set type @atom:365 charge 0.12 # C - CB | Guanine C5 set type @atom:366 charge 0.52 # C - C~ | Guanine C6 set type @atom:367 charge 0.38 # H - H~ | Guanine H-N1 set type @atom:368 charge -0.80 # N - N2 | Guanine N-C2 set type @atom:369 charge 0.40 # H - H~ | Guanine H-NC2 set type @atom:370 charge -0.51 # O - O~ | Guanine O-C6 set type @atom:371 charge -0.01 # C - CT | 9-Me A or G C-N9 set type @atom:372 charge 0.12 # H - HC | 9-Me A or G H-CN9 set type @atom:373 charge -0.01 # C - CT | 1-Me U or T C-N1 set type @atom:374 charge 0.14 # H - HC | 1-Me U or T H-CN1 set type @atom:375 charge -0.01 # C - CT | 1-Me Cytosine C-N1 set type @atom:376 charge 0.13 # H - HC | 1-Me Cytosine H-CN1 set type @atom:377 charge -0.64 # N - NA | CytH+ N1 Use AT = N* for nucleoside. set type @atom:378 charge 0.65 # C - C~ | CytH+ C2 set type @atom:379 charge -0.74 # N - NA | CytH+ N3 Protonated cytosine. set type @atom:380 charge 0.66 # C - CA | CytH+ C4 set type @atom:381 charge -0.06 # C - CM | CytH+ C5 set type @atom:382 charge 0.10 # C - CM | CytH+ C6 set type @atom:383 charge 0.49 # H - H~ | CytH+ H-N1 set type @atom:384 charge -0.30 # O - O~ | CytH+ O-C2 set type @atom:385 charge 0.48 # H - H~ | CytH+ H-N3 set type @atom:386 charge -0.81 # N - N2 | CytH+ N-C4 set type @atom:387 charge 0.46 # H - H~ | CytH+ H-NC4/N3 set type @atom:388 charge 0.43 # H - H~ | CytH+ H-NC4/C5 set type @atom:389 charge 0.14 # H - HA | CytH+ H-C5 set type @atom:390 charge 0.14 # H - HA | CytH+ H-C6 set type @atom:391 charge 0.01 # C - CT | 1-Me CytH+ C-N1 set type @atom:392 charge 0.16 # H - HC | 1-Me CytH+ H-CN1 set type @atom:393 charge 0.780 # P - P~ | P dimethylphosphate anion set type @atom:394 charge -0.660 # O - O2 | O(=) " OPLS UA set type @atom:395 charge -0.430 # O - OS | O " see 440 set type @atom:396 charge 0.020 # C - CT | C in CH3 " for AA set type @atom:397 charge 0.18 # C - CM | F3C-C5 thymine; trifluorothymine set type @atom:398 charge -0.060 # Cl - Cl | chloroalkene Cl (Cl2-C=) - tentative set type @atom:399 charge 0.120 # C - CM | chloroalkene C (Cl2-C=) - tentaive # set type @atom:400 charge -1.0 # F - F~ | F- set type @atom:401 charge -1.0 # Cl - Cl | Cl- set type @atom:402 charge -1.0 # Br - Br | Br- set type @atom:403 charge -1.0 # I - I~ | I- 400-410 new OPLS: set type @atom:405 charge 1.0 # N - N3 | NH4+ K Jensen set type @atom:406 charge 1.0 # Li - Li | Li+ JCTC 2, 1499 (2006) set type @atom:407 charge 1.0 # Na - Na | Na+ set type @atom:408 charge 1.0 # K - K~ | K+ set type @atom:409 charge 1.0 # Rb - Rb | Rb+ set type @atom:410 charge 1.0 # Cs - Cs | Cs+ # Old ion parameters: # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) # 406 03 Li 1.00 2.126452 0.018279 Li+ # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation # 408 19 K 1.00 4.934628 0.000328 K+ parameters: # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) # 410 55 Cs 1.00 6.715999 0.000081 Cs+ set type @atom:411 charge 2.00 # Mg - Mg | Mg++ set type @atom:412 charge 2.00 # Ca - Ca | Ca++ set type @atom:413 charge 2.00 # Sr - Sr | Sr++ set type @atom:414 charge 2.00 # Ba - Ba | Ba++ # set type @atom:415 charge -0.40 # C - C3 | C in CH3S- thiolate set type @atom:416 charge 0.10 # H - HC | H in CH3S- set type @atom:417 charge -0.90 # S - SH | S in CH3S- set type @atom:418 charge -0.20 # C - C3 | C in CH3O- alkoxide set type @atom:419 charge 0.06 # H - HC | H in CH3O- set type @atom:420 charge -0.98 # O - OH | O in CH3O- set type @atom:421 charge -1.07 # C - CT | C1 in CH2CN- RCN- set type @atom:422 charge 0.19 # H - HC | H in CH2CN- set type @atom:423 charge 0.51 # C - CZ | C2 in CH2CN- JACS 111, set type @atom:424 charge -0.82 # N - NZ | N in CH2CN- 4190 (89) set type @atom:425 charge -0.30 # C - C3 | C in CH3NH- set type @atom:426 charge 0.07 # H - HC | HC in CH3NH- RNH- set type @atom:427 charge -1.31 # N - NC | N in CH3NH- set type @atom:428 charge 0.40 # H - H~ | HN in CH3NH- set type @atom:429 charge -0.40 # C - C3 | C2 in CH3CH2- RCH2- set type @atom:430 charge 0.08 # H - HC | H in CH3CH2- set type @atom:431 charge 0.00 # C - CT | C1 in CH3CH2- set type @atom:432 charge 0.07 # H - HC | H1 in CH3CH2- set type @atom:433 charge -0.98 # He - LP | LP in CH3CH2- set type @atom:434 charge -1.300 # O - OH | O in OH- Hyroxide O-H = 0.953 A set type @atom:435 charge 0.300 # H - HO | H in OH- JACS 108, 2517 (86) set type @atom:436 charge 2.500 # U - U~ | U in UO2+ J Mol Struct 366, 55 (96) set type @atom:437 charge -0.250 # O - OU | O in UO2+ r(U-O) = 1.80 A set type @atom:438 charge 0.27 # C - CT | C in dimetyl phosphate set type @atom:439 charge -0.865 # O - OS | O-(POn)2 in GTP (JT-R 4/4/05) set type @atom:440 charge 1.62 # P - P~ | P in Me2PO4- set type @atom:441 charge -0.92 # O - O2 | O= in " set type @atom:442 charge -0.60 # O - OS | O in " dimethyl set type @atom:443 charge 0.30 # C - CT | C in " phosphate set type @atom:444 charge -0.03 # H - HC | H in " 6-31+G* CHELPG set type @atom:445 charge 1.92 # P - P~ | P in MeOPO3-- set type @atom:446 charge -1.12 # O - O2 | O= in " set type @atom:447 charge -0.70 # O - OS | O in " methyl phosphate set type @atom:448 charge 0.44 # C - CT | C in " 6-31+G* CHELPG set type @atom:449 charge -0.10 # H - HC | H in " set type @atom:450 charge 1.62 # P - P~ | P in MePO3Me- set type @atom:451 charge -0.97 # O - O2 | O= in " set type @atom:452 charge -0.63 # O - OS | O in " methyl set type @atom:453 charge 0.28 # C - CT | C(O) " methylphosphonate set type @atom:454 charge -0.02 # H - HC | H(CO) " 6-31+G* CHELPG set type @atom:455 charge -0.51 # C - CT | C(P) " set type @atom:456 charge 0.08 # H - HC | H(CP) " set type @atom:457 charge -0.14 # C - CA | Cipso benzyl methylphosphonate set type @atom:458 charge 0.32 # C - CT | C(O) " " set type @atom:459 charge 0.02 # H - HC | H(CO) " " set type @atom:460 charge -0.04 # C - CA | Cipso methyl benzylphosphonate set type @atom:461 charge -0.47 # C - CT | C(P) " " set type @atom:462 charge 0.12 # H - HC | H(CP) " " set type @atom:463 charge 0.14 # C - CA | Cipso C6H5OPO3(2-) use with 445-7 set type @atom:464 charge 0.24 # C - CT | C6(R2) of barbiturate set type @atom:465 charge 0.490 # C - C~ | AA C: esters - for R on C=O, use set type @atom:466 charge -0.410 # O - O~ | AA =O: esters ketone params (see 280-282) set type @atom:467 charge -0.330 # O - OS | AA -OR: ester - set type @atom:468 charge 0.160 # C - CT | methoxy C in esters - see also 490-492 OPLS/2020 set type @atom:469 charge 0.030 # H - HC | alkoxy H's in esters set type @atom:470 charge 0.635 # C - C~ | Co in benzoic acid set type @atom:471 charge 0.605 # C - C~ | Co in methyl benzoate, aryl ester set type @atom:472 charge 0.135 # C - CA | Cipso phenyl ester set type @atom:473 charge -0.215 # O - OS | AA -OR phenyl ester set type @atom:474 charge 1.48 # S - SY | S in sulfonamide set type @atom:475 charge -0.68 # O - OY | O in sulfonamide set type @atom:476 charge -0.54 # C - CT | CH3 attached to S of sulfonamide set type @atom:477 charge 0.18 # H - HC | H of Me attached to S of sulfonamide set type @atom:478 charge -1.00 # N - N~ | N: primary amide of sulfonamide set type @atom:479 charge 0.44 # H - H~ | H on N: primary sulfonamide set type @atom:480 charge -0.80 # N - N~ | N secondary amide of sulfonamide set type @atom:481 charge 0.41 # H - H~ | H on N: secondary sulfonamide set type @atom:482 charge 0.18 # C - CT | alpha CH3-N of sulfonamide set type @atom:483 charge 0.03 # H - HC | H of alpha CH3-N of sulfonamide set type @atom:484 charge 0.39 # C - CT | alpha CH2-N of sulfonamide set type @atom:485 charge -0.06 # H - HC | H of alpha CH2-N of sulfonamide set type @atom:486 charge -0.18 # C - CT | beta CH3 of N-ethyl sulfonamide set type @atom:487 charge 0.06 # H - HC | H of beta CH3 of N-ethyl sulfonamide set type @atom:488 charge 0.00 # C - CA | benzene C attached to S of sulfonamide set type @atom:489 charge 0.03 # C - CA | benzene C attached to S of alkyl aryl sulfoxide set type @atom:490 charge 0.19 # C - CT | C(H2OS) ethyl ester set type @atom:491 charge 0.22 # C - CT | C(HOS) i-pr ester set type @atom:492 charge 0.25 # C - CT | C(OS) t-bu ester set type @atom:493 charge 1.374 # S - SY | S in sulfone set type @atom:494 charge -0.687 # O - OY | O in sulfone set type @atom:495 charge 0.245 # S - SZ | alkyl aryl sulfoxide - all atom set type @atom:496 charge 0.130 # S - SZ | sulfoxide - all atom set type @atom:497 charge -0.420 # O - OY | sulfoxide - all atom set type @atom:498 charge -0.035 # C - CT | CH3 all-atom C: sulfoxide set type @atom:499 charge 0.025 # C - CT | CH2 all-atom C: sulfoxide set type @atom:500 charge 0.075 # C - CS | CG in TRP set type @atom:501 charge -0.055 # C - CB | CD C in TRP set type @atom:502 charge 0.130 # C - CN | CE C in TRP set type @atom:503 charge -0.570 # N - NA | NE in TRP set type @atom:504 charge 0.420 # H - H~ | H on NE in TRP set type @atom:505 charge -0.005 # C - CT | CB in HIS set type @atom:506 charge 0.295 # C - CR | CE1 in HID, HIE set type @atom:507 charge -0.015 # C - CV | CD2 in HID, CG in HIE set type @atom:508 charge 0.015 # C - CW | CG in HID, CD2 in HIE set type @atom:509 charge 0.385 # C - CR | CE1 in HIP set type @atom:510 charge 0.215 # C - CX | CG, CD2 in HIP set type @atom:511 charge -0.490 # N - NB | NE in HID, ND in HIE set type @atom:512 charge -0.540 # N - NA | N in HIP set type @atom:513 charge 0.460 # H - H~ | H on N in HIP set type @atom:514 charge -0.115 # C - CW | CD1 in TRP set type @atom:515 charge 0.055 # C - CT | all-atom C: CH, isopropyl benzene set type @atom:516 charge 0.115 # C - CT | all-atom C: C, t-butyl benzene set type @atom:517 charge -0.030 # C - CM | vinyl ether HCOR set type @atom:518 charge 0.085 # C - CM | vinyl ether RCOR set type @atom:519 charge 0.000 # C - C! | biphenyl C1 set type @atom:520 charge -0.678 # N - NC | N in pyridine 6-31G* set type @atom:521 charge 0.473 # C - CA | C1 in pyridine CHELPG set type @atom:522 charge -0.447 # C - CA | C2 in pyridine charges set type @atom:523 charge 0.227 # C - CA | C3 in pyridine for set type @atom:524 charge 0.012 # H - HA | H1 in pyridine 520-656 set type @atom:525 charge 0.155 # H - HA | H2 in pyridine set type @atom:526 charge 0.065 # H - HA | H3 in pyridine set type @atom:527 charge -0.468 # N - NC | N in pyrazine set type @atom:528 charge 0.192 # C - CA | C in pyrazine set type @atom:529 charge 0.042 # H - HA | H in pyrazine set type @atom:530 charge -0.839 # N - NC | N in pyrimidine set type @atom:531 charge 0.874 # C - CQ | C2 in pyrimidine set type @atom:532 charge 0.653 # C - CA | C4 in pyrimidine set type @atom:533 charge -0.689 # C - CA | C5 in pyrimidine set type @atom:534 charge -0.032 # H - HA | H2 in pyrimidine set type @atom:535 charge 0.011 # H - HA | H4 in pyrimidine set type @atom:536 charge 0.197 # H - HA | H5 in pyrimidine set type @atom:537 charge -0.331 # N - NC | N in pyridazine set type @atom:538 charge 0.378 # C - CA | C3 in pyridazine set type @atom:539 charge -0.160 # C - CA | C4 in pyridazine set type @atom:540 charge -0.009 # H - HA | H3 in pyridazine set type @atom:541 charge 0.122 # H - HA | H4 in pyridazine set type @atom:542 charge -0.239 # N - NA | N in pyrrole set type @atom:543 charge -0.163 # C - CW | C2 in pyrrole set type @atom:544 charge -0.149 # C - CS | C3 in pyrrole set type @atom:545 charge 0.317 # H - H~ | H1 in pyrrole set type @atom:546 charge 0.155 # H - HA | H2 in pyrrole set type @atom:547 charge 0.118 # H - HA | H3 in pyrrole set type @atom:548 charge -0.059 # N - NA | N1 in pyrazole set type @atom:549 charge -0.491 # N - NB | N2 in pyrazole set type @atom:550 charge 0.246 # C - CU | C3 in pyrazole set type @atom:551 charge -0.320 # C - CS | C4 in pyrazole set type @atom:552 charge -0.034 # C - CW | C5 in pyrazole set type @atom:553 charge 0.301 # H - H~ | H1 in pyrazole set type @atom:554 charge 0.072 # H - HA | H3 in pyrazole set type @atom:555 charge 0.150 # H - HA | H4 in pyrazole set type @atom:556 charge 0.135 # H - HA | H5 in pyrazole set type @atom:557 charge -0.257 # N - NA | N1 in imidazole set type @atom:558 charge 0.275 # C - CR | C2 in imidazole set type @atom:559 charge -0.563 # N - NB | N3 in imidazole set type @atom:560 charge 0.185 # C - CV | C4 in imidazole set type @atom:561 charge -0.286 # C - CW | C5 in imidazole set type @atom:562 charge 0.306 # H - H~ | H1 in imidazole set type @atom:563 charge 0.078 # H - HA | H2 in imidazole set type @atom:564 charge 0.075 # H - HA | H4 in imidazole set type @atom:565 charge 0.187 # H - HA | H5 in imidazole set type @atom:566 charge -0.190 # O - OA | O in furan set type @atom:567 charge -0.019 # C - CW | C2 in furan set type @atom:568 charge -0.154 # C - CS | C3 in furan set type @atom:569 charge 0.142 # H - HA | H2 in furan set type @atom:570 charge 0.126 # H - HA | H3 in furan set type @atom:571 charge -0.257 # O - OS | O in oxazole set type @atom:572 charge 0.511 # C - CR | C2 in oxazole set type @atom:573 charge -0.590 # N - NB | N in oxazole set type @atom:574 charge 0.169 # C - CV | C4 in oxazole set type @atom:575 charge -0.148 # C - CW | C5 in oxazole set type @atom:576 charge 0.043 # H - HA | H2 in oxazole set type @atom:577 charge 0.091 # H - HA | H4 in oxazole set type @atom:578 charge 0.181 # H - HA | H5 in oxazole set type @atom:579 charge -0.122 # O - OS | O in isoxazole set type @atom:580 charge -0.413 # N - NB | N in isoxazole set type @atom:581 charge 0.405 # C - CU | C3 in isoxazole set type @atom:582 charge -0.455 # C - CS | C4 in isoxazole set type @atom:583 charge 0.250 # C - CW | C5 in isoxazole set type @atom:584 charge 0.053 # H - HA | H3 in isoxazole set type @atom:585 charge 0.184 # H - HA | H4 in isoxazole set type @atom:586 charge 0.098 # H - HA | H5 in isoxazole set type @atom:587 charge -0.500 # N - NA | N1 in indole set type @atom:588 charge 0.001 # C - CW | C2 in indole set type @atom:589 charge -0.390 # C - CS | C3 in indole set type @atom:590 charge -0.270 # C - CA | C4 in indole set type @atom:591 charge -0.127 # C - CA | C5 in indole set type @atom:592 charge -0.108 # C - CA | C6 in indole set type @atom:593 charge -0.258 # C - CA | C7 in indole set type @atom:594 charge 0.220 # C - CW | C8 in indole set type @atom:595 charge 0.225 # C - CS | C9 in indole set type @atom:596 charge 0.376 # H - H~ | H1 in indole set type @atom:597 charge 0.147 # H - HA | H2 in indole set type @atom:598 charge 0.172 # H - HA | H3 in indole set type @atom:599 charge 0.155 # H - HA | H4 in indole set type @atom:600 charge 0.107 # H - HA | H5 in indole set type @atom:601 charge 0.110 # H - HA | H6 in indole set type @atom:602 charge 0.140 # H - HA | H7 in indole set type @atom:603 charge -0.694 # N - NC | N1 in quinoline set type @atom:604 charge 0.425 # C - CA | C2 in quinoline set type @atom:605 charge -0.359 # C - CA | C3 in quinoline set type @atom:606 charge -0.008 # C - CA | C4 in quinoline set type @atom:607 charge -0.197 # C - CA | C5 in quinoline set type @atom:608 charge -0.112 # C - CA | C6 in quinoline set type @atom:609 charge -0.070 # C - CA | C7 in quinoline set type @atom:610 charge -0.307 # C - CA | C8 in quinoline set type @atom:611 charge 0.563 # C - CA | C9 in quinoline set type @atom:612 charge -0.051 # C - CA | C10 in quinoline set type @atom:613 charge 0.028 # H - HA | H2 in quinoline set type @atom:614 charge 0.146 # H - HA | H3 in quinoline set type @atom:615 charge 0.119 # H - HA | H4 in quinoline set type @atom:616 charge 0.133 # H - HA | H5 in quinoline set type @atom:617 charge 0.113 # H - HA | H6 in quinoline set type @atom:618 charge 0.114 # H - HA | H7 in quinoline set type @atom:619 charge 0.157 # H - HA | H8 in quinoline set type @atom:620 charge -0.760 # N - NC | N1 in purine (9H) set type @atom:621 charge 0.679 # C - CQ | C2 in purine set type @atom:622 charge -0.788 # N - NC | N3 in purine set type @atom:623 charge 0.736 # C - CB | C4 in purine set type @atom:624 charge 0.038 # C - CB | C5 in purine set type @atom:625 charge 0.343 # C - CA | C6 in purine set type @atom:626 charge -0.642 # N - NB | N7 in purine set type @atom:627 charge 0.452 # C - CR | C8 in purine set type @atom:628 charge -0.682 # N - NA | N9 in purine set type @atom:629 charge 0.024 # H - HA | H2 in purine set type @atom:630 charge 0.101 # H - HA | H6 in purine set type @atom:631 charge 0.086 # H - HA | H8 in purine set type @atom:632 charge 0.413 # H - H~ | H9 in purine set type @atom:633 charge -0.030 # S - SA | S in thiazole OPLS-AA/L set type @atom:634 charge 0.242 # C - CR | C2 in thiazole set type @atom:635 charge -0.515 # N - NB | N in thiazole set type @atom:636 charge 0.228 # C - CV | C4 in thiazole set type @atom:637 charge -0.299 # C - CW | C5 in thiazole set type @atom:638 charge 0.101 # H - HA | H2 in thiazole set type @atom:639 charge 0.068 # H - HA | H4 in thiazole set type @atom:640 charge 0.205 # H - HA | H5 in thiazole set type @atom:641 charge -0.951 # N - NC | N in 1,3,5-triazine set type @atom:642 charge 0.965 # C - CQ | C in 1,3,5-triazine set type @atom:643 charge -0.014 # H - HA | H in 1,3,5-triazine set type @atom:644 charge 0.130 # C - CA | C5 in serotonin set type @atom:645 charge 0.052 # C - CT | C on C3 in serotonin set type @atom:646 charge -0.599 # N - NC | N in 1,10-phenanthroline set type @atom:647 charge 0.392 # C - CA | C2 in 1,10-phenanthroline set type @atom:648 charge -0.348 # C - CA | C3 in 1,10-phenanthroline set type @atom:649 charge 0.020 # C - CA | C4 in 1,10-phenanthroline set type @atom:650 charge -0.042 # C - CA | C12 in 1,10-phenanthroline set type @atom:651 charge 0.347 # C - CA | C11 in 1,10-phenanthroline set type @atom:652 charge -0.196 # C - CA | C5 in 1,10-phenanthroline set type @atom:653 charge 0.032 # H - HA | H2 in 1,10-phenanthroline set type @atom:654 charge 0.146 # H - HA | H3 in 1,10-phenanthroline set type @atom:655 charge 0.108 # H - HA | H4 in 1,10-phenanthroline set type @atom:656 charge 0.140 # H - HA | H5 in 1,10-phenanthroline set type @atom:657 charge 0.122 # N - NA | N1 in 1-methylimidazole set type @atom:658 charge 0.166 # C - CR | C2 in 1-methylimidazole set type @atom:659 charge -0.580 # N - NB | N3 in 1-methylimidazole set type @atom:660 charge 0.173 # C - CV | C4 in 1-methylimidazole set type @atom:661 charge -0.395 # C - CW | C5 in 1-methylimidazole set type @atom:662 charge -0.199 # C - CT | C1 in 1-methylimidazole set type @atom:663 charge 0.118 # H - HA | H2 in 1-methylimidazole set type @atom:664 charge 0.093 # H - HA | H4 in 1-methylimidazole set type @atom:665 charge 0.208 # H - HA | H5 in 1-methylimidazole set type @atom:666 charge 0.098 # H - HC | HC1 in 1-methylimidazole set type @atom:667 charge -0.139 # C - CT | C1 in 1-ethylimidazole set type @atom:668 charge -0.079 # C - CT | C1 in 1-isopropylimidazole set type @atom:669 charge 0.099 # C - CT | C1 in 1-MeO-Me-imidazole set type @atom:670 charge -0.168 # C - CT | CH3, 2-methyl pyridine set type @atom:671 charge -0.108 # C - CT | CH2, 2-ethyl pyridine set type @atom:672 charge -0.189 # C - CT | CH3, 3-methyl pyridazine set type @atom:673 charge -0.129 # C - CT | CH2, 3-ethyl pyridazine set type @atom:674 charge -0.169 # C - CT | CH3, 4-methyl pyrimidine set type @atom:675 charge -0.109 # C - CT | CH2, 4-ethyl pyrimidine set type @atom:676 charge -0.138 # C - CT | CH3, 2-methyl pyrazine set type @atom:677 charge -0.078 # C - CT | CH2, 2-ethyl pyrazine set type @atom:678 charge -0.025 # C - CT | CH3, 2-methyl pyrrole set type @atom:679 charge 0.035 # C - CT | CH2, 2-ethyl pyrrole set type @atom:680 charge -0.038 # C - CT | CH3, 2-methyl furan set type @atom:681 charge 0.022 # C - CT | CH2, 2-ethyl furan set type @atom:682 charge -0.334 # S - SH | S in 6-mercaptopurine OPLS-AA/L set type @atom:683 charge 0.255 # H - HS | H(S) in 6-mercaptopurine set type @atom:684 charge 0.523 # C - CA | C6 in 6-mercaptopurine set type @atom:685 charge 0.500 # C - C^ | C: C=O beta-lactam set type @atom:686 charge -0.140 # N - N^ | N: beta-lactam; O is 236 set type @atom:687 charge 0.2275 # C - CY | CH(N): penicillin set type @atom:688 charge 0.140 # C - CY | CH(CO): penicillin set type @atom:689 charge -0.008 # C - CT | CH3, 3-methyl indole set type @atom:690 charge 0.588 # C - C! | 2-phenyl pyridine C2 set type @atom:691 charge -0.103 # C - C! | 2-phenyl pyridine C2' set type @atom:692 charge -0.332 # C - C! | 3-phenyl pyridine C3 set type @atom:693 charge 0.040 # C - C! | 3-phenyl pyridine C3' set type @atom:694 charge 0.342 # C - C! | 4-phenyl pyridine C4 set type @atom:695 charge -0.050 # C - C! | 4-phenyl pyridine C4' set type @atom:696 charge -0.205 # S - S~ | S in diphenylthioether OPLS-AA/L set type @atom:697 charge 3.000 # Ac - Ac | Ac+3 Actinide params - set type @atom:698 charge 4.000 # Th - Th | Th+4 set type @atom:699 charge 3.000 # Am - Am | Am+3 F. van Veggel set type @atom:700 charge 0.619 # C - C+ | C+ in t-butyl+ B3LYP/6-31G* set type @atom:701 charge -0.395 # C - CT | C in t-butyl+ charges set type @atom:702 charge 0.174 # H - HC | H in t-butyl+ set type @atom:703 charge 3.000 # La - La | La+3 set type @atom:704 charge 3.000 # Nd - Nd | Nd+3 Lanthanide params - set type @atom:705 charge 3.000 # Eu - Eu | Eu+3 F. van Veggel, Chem Eur J set type @atom:706 charge 3.000 # Gd - Gd | Gd+3 5, 90 (1999). set type @atom:707 charge 3.000 # Yb - Yb | Yb+3 see also JPC-A 104, 7659 (2000) set type @atom:708 charge -0.344 # C - CM | C in Cl..CH3..Cl- TS set type @atom:709 charge -0.628 # Cl - Cl | Cl charges: JACS 117,2024 (95) set type @atom:710 charge 0.200 # H - HC | H in Cl..CH3..Cl- TS set type @atom:711 charge -0.12 # C - CY | CH2 C: cyclopropane OPLS-2020 set type @atom:712 charge -0.06 # C - CY | CHR C: cyclopropane OPLS-2020 set type @atom:713 charge 0.00 # C - CY | CR2 C: cyclopropane OPLS-2020 set type @atom:714 charge -0.12 # C - CY | CH2 C: cyclobutane OPLS-2020 set type @atom:715 charge -0.06 # C - CY | CHR C: cyclobutane OPLS-2020 set type @atom:716 charge 0.00 # C - CY | CR2 C: cyclobutane OPLS-2020 set type @atom:718 charge 0.280 # C - CA | C(F) fluorobenzene set type @atom:719 charge -0.280 # F - F~ | F fluorobenzene set type @atom:720 charge 0.130 # C - CA | C(F) hexafluorobenzene set type @atom:721 charge -0.130 # F - F~ | F hexafluorobenzene set type @atom:722 charge -0.220 # Br - Br | Br alkyl bromide (UA) set type @atom:723 charge 0.220 # C - C2 | CH2 alkyl bromide (UA) set type @atom:724 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene set type @atom:725 charge 0.450 # C - CT | CF3 " set type @atom:726 charge -0.200 # F - F~ | F " set type @atom:727 charge 0.200 # C - CA | C(F) difluorobenzenes set type @atom:728 charge -0.200 # F - F~ | F difluorobenzenes set type @atom:729 charge 0.150 # C - CA | C(Br) bromobenzene JCTC 2012, 8, 3895 set type @atom:730 charge -0.150 # Br - Br | Br bromobenzene set type @atom:731 charge 0.100 # C - CA | C(I) iodobenzene sigma CA changed to 0.068 set type @atom:732 charge -0.100 # I - I~ | I iodobenzene in OPLS/2020 set type @atom:733 charge 0.055 # C - CY | all-atom C: CH, cyclopropyl/butyl benzene set type @atom:734 charge -0.220 # S - SH | all-atom S: thiophenol (HS is #204) OPLS-AA/L set type @atom:735 charge 0.065 # C - CA | C(S) thiophenol set type @atom:736 charge 0.013 # C - CA | CG of Benzamidine set type @atom:737 charge -0.106 # C - CA | CD of Benzamidine set type @atom:738 charge -0.090 # C - CA | CE of Benzamidine set type @atom:739 charge -0.119 # C - CA | CZ of Benzamidine set type @atom:740 charge 0.141 # H - HA | HD of Benzamidine set type @atom:741 charge 0.129 # H - HA | HE of Benzamidine set type @atom:742 charge 0.827 # C - CA | C+ of Benzamidine set type @atom:743 charge -0.885 # N - N2 | N-H2 of Benzamidine set type @atom:744 charge 0.426 # H - H~ | H1-N of Benzamidine set type @atom:745 charge 0.465 # H - H~ | H2-N of Benzamidine set type @atom:746 charge 0.119 # H - HA | H-CG of Benzamidine set type @atom:747 charge -0.02 # C - CT | CH3 in neutral MeGDN set type @atom:748 charge 0.04 # C - CT | CD of neutral ARG set type @atom:749 charge -0.620 # N - NY | NE " set type @atom:750 charge -0.785 # N - NC | N1 " " " (HN=CZ) set type @atom:751 charge -0.785 # N - NY | N2 " " " (H2N-CZ) set type @atom:752 charge 0.550 # C - CA | CZ " " " set type @atom:753 charge -0.560 # N - NZ | N IN RCN all-atom nitriles set type @atom:754 charge 0.460 # C - CZ | C IN RCN " set type @atom:755 charge -0.080 # C - CT | C of CH3 in CH3CN set type @atom:756 charge -0.020 # C - CT | C of CH2 in RCH2CN set type @atom:757 charge 0.040 # C - CT | C of CH in R2CHCN set type @atom:758 charge 0.100 # C - CT | C of C in R3CCN set type @atom:759 charge 0.06 # H - HC | HC-CT-CN alpha-H in nitriles set type @atom:760 charge 0.54 # N - NO | N in nitro R-NO2 set type @atom:761 charge -0.37 # O - ON | O in nitro R-NO2 set type @atom:762 charge 0.02 # C - CT | CT-NO2 nitromethane set type @atom:763 charge 0.06 # H - HC | HC-CT-NO2 alpha-H in nitroalkanes set type @atom:764 charge 0.08 # C - CT | CT-NO2 nitroethane set type @atom:765 charge 0.14 # C - CT | CT-NO2 2-nitropropane set type @atom:766 charge 0.20 # C - CT | CT-NO2 2-methyl-2-nitropropane set type @atom:767 charge 0.65 # N - NO | N in nitro Ar-NO2 set type @atom:768 charge 0.09 # C - CA | C(NO2) nitrobenzene set type @atom:769 charge 0.035 # C - CT | C of CH2 in PhCH2CN set type @atom:770 charge -0.900 # N - NC | N in neutral benzamidine set type @atom:771 charge -0.500 # O - O~ | propylene carbonate O set type @atom:772 charge 0.860 # C - C~ | " C=O Lucienne's set type @atom:773 charge -0.450 # O - OS | " OS parameters set type @atom:774 charge 0.210 # C - CT | " C in CH2 set type @atom:775 charge 0.160 # C - CT | " C in CH set type @atom:776 charge -0.100 # C - CT | " C in CH3 see also 789 set type @atom:777 charge 0.030 # H - HC | " H in CH2 set type @atom:778 charge 0.030 # H - HC | " H in CH set type @atom:779 charge 0.060 # H - HC | " H in CH3 set type @atom:780 charge -0.780 # O - OS | O-(POn)2 in GTP (JT-R 10/18/05) set type @atom:781 charge 0.9684 # P - P+ | phosphonium R4P+ set type @atom:782 charge -0.5081 # C - CT | CH3PR3+ 6-31G* CHELPG set type @atom:783 charge -0.0080 # C - CT | RCH2PR3+ set type @atom:784 charge 0.1720 # H - HC | H in CH3PR3+ set type @atom:785 charge 1.3400 # P - P~ | P in PF6- set type @atom:786 charge -0.3900 # F - F~ | F in PF6- set type @atom:787 charge 0.794 # N - N~ | N in NO3- F. van Veggel set type @atom:788 charge -0.598 # O - O~ | O in NO3- r(NO) = set type @atom:789 charge 0.180 # C - CT | methoxy C in carbonate set type @atom:790 charge 0.150 # C - CA | C(CF3) trifluoromethylbenzene test set type @atom:791 charge 0.450 # C - CF | CF3 " test set type @atom:792 charge -0.200 # F - F~ | F " test set type @atom:793 charge 0.380 # C - CA | C-ipso phenylguanidinium ion set type @atom:794 charge 0.030 # H - HC | H(COR): alpha H ether 2020 for CH3-O-R set type @atom:798 charge 0.00 # C - CT | CH4 all-atom C: q = 0 set type @atom:799 charge 0.00 # H - HC | H all-atom H: q = 0 set type @atom:900 charge -0.900 # N - NT | N primary amines set type @atom:901 charge -0.780 # N - NT | N secondary amines set type @atom:902 charge -0.630 # N - NT | N tertiary amines set type @atom:903 charge 0.000 # C - CT | CH3(N) primary aliphatic amines, H(C) type 911 set type @atom:904 charge 0.020 # C - CT | CH3(N) secondary aliphatic amines, H(C) type 911 set type @atom:905 charge 0.030 # C - CT | CH3(N) tertiary aliphatic amines, H(C) type 911 set type @atom:906 charge 0.060 # C - CT | CH2(N) primary aliphatic amines, H(C) type 911 set type @atom:907 charge 0.080 # C - CT | CH2(N) secondary aliphatic amines, H(C) type 911 set type @atom:908 charge 0.090 # C - CT | CH2(N) tertiary aliphatic amines, H(C) type 911 set type @atom:909 charge 0.360 # H - H~ | H(N) primary amines set type @atom:910 charge 0.380 # H - H~ | H(N) secondary amines set type @atom:911 charge 0.06 # H - HC | H(C) for Carbons directly bonded to N in amines, diamine set type @atom:912 charge 0.120 # C - CT | CH primary isopropyl amine set type @atom:913 charge 0.180 # C - CT | C primary t-butyl amine set type @atom:914 charge 0.140 # C - CT | CH secondary isopropyl amine set type @atom:915 charge 0.150 # C - CT | CH tertiary isopropyl amine set type @atom:916 charge 0.180 # C - CA | C(NH2) aniline set type @atom:917 charge 0.200 # C - CA | C(NHR) N-methylaniline set type @atom:918 charge 0.210 # C - CA | C(NR2) N,N-dimethylaniline set type @atom:919 charge 0.115 # C - CT | C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 set type @atom:920 charge 0.175 # C - CT | C in CHRNH2 - benzyl amines set type @atom:921 charge 0.235 # C - CT | C in CR2NH2 - benzyl amines set type @atom:922 charge 0.195 # C - CT | C in CH2OR - benzyl ethers; C(CH2OR) is #221 set type @atom:923 charge 0.1525 # C - CT | C in CH2SR - benzyl sulfides; C(CH2SR) is #221 set type @atom:924 charge 0.135 # C - CT | C in CH2NHR - benzyl amines; C(CH2NH2) is #221 set type @atom:925 charge -0.200 # C - CZ | alkyne C%C - acetylene set type @atom:926 charge 0.200 # H - HC | alkyne RC%CH terminal H set type @atom:927 charge 0.020 # C - CT | H3C-C%C set type @atom:928 charge 0.080 # C - CT | RCH2-C%C set type @atom:929 charge 0.140 # C - CT | R2CH-C%C set type @atom:930 charge 0.200 # C - CT | R3C-C%C set type @atom:931 charge 0.450 # C - CO | C1' of (ade, gua) by Deping set type @atom:932 charge 0.480 # C - CO | C1' of cyt by Deping set type @atom:933 charge 0.510 # C - CO | C1' of (ura, thy) by Deping set type @atom:934 charge -0.655 # O - OH | O5' by Deping set type @atom:935 charge 0.390 # H - HO | H(3') OH by Deping set type @atom:936 charge -0.50 # N - N§ | Adenine N9 Guanine nucleosides set type @atom:937 charge -0.56 # N - N§ | Cytosine N1 nucleoside set type @atom:938 charge -0.60 # N - N§ | Uracil N1 Thymine nucleosides set type @atom:939 charge 0.000 # C - CZ | alkyne RC%CR - only did MC for MeCCMe set type @atom:940 charge -0.10 # N - N3 | N (R3NH+) set type @atom:941 charge 0.29 # H - H3 | H (R3NH+) set type @atom:942 charge 0.090 # C - CT | C in CH3NHR2+ set type @atom:943 charge 0.150 # C - CT | C in RCH2NHR2+ set type @atom:944 charge 0.210 # C - CT | C in R2CHNHR2+ set type @atom:945 charge 0.270 # C - CT | C in R3CNHR2+ set type @atom:946 charge 0.096 # C - CW | C2 in 2-phenylfuran set type @atom:947 charge -0.039 # C - CS | C3 in 3-phenylfuran set type @atom:948 charge 0.027 # C - C! | C2' in 2-phenylfuran set type @atom:949 charge 0.011 # C - C! | C3' in 2-phenylfuran set type @atom:950 charge 0.074 # H - HC | glycine zwit. 6-31G* CHELPG charges set type @atom:951 charge -0.029 # C - CT | glycine zwit. 6-31G* CHELPG charges set type @atom:952 charge 0.700 # C - C~ | glycine zwit. 6-31G* CHELPG charges set type @atom:953 charge -0.352 # N - N3 | glycine zwit. 6-31G* CHELPG charges set type @atom:954 charge -0.709 # O - O2 | glycine zwit. 6-31G* CHELPG charges set type @atom:955 charge 0.317 # H - H3 | glycine zwit. 6-31G* CHELPG charges set type @atom:956 charge -0.220 # F - F~ | F in monoalkyl fluorides tentative set type @atom:957 charge 0.020 # C - CT | RCH2F " " tentative set type @atom:958 charge 0.100 # H - HC | H in RCHF tentative set type @atom:959 charge 0.120 # C - CT | R2CHF " " tentative set type @atom:960 charge 0.220 # C - CT | R3CF " " tentative set type @atom:961 charge 0.36 # C - CF | CF3 perfluoroalkanes JPC A, 105, 4118 set type @atom:962 charge 0.24 # C - CF | CF2 perfluoroalkanes " set type @atom:963 charge 0.12 # C - CF | CF perfluoroalkanes " set type @atom:964 charge 0.48 # C - CF | CF4 " set type @atom:965 charge -0.120 # F - F~ | F F in perfluoroalkanes " set type @atom:966 charge 0.250 # C - CT | CF2H difluoromethylbenzene set type @atom:967 charge 0.150 # H - HC | H in CF2H " set type @atom:968 charge -0.080 # C - CT | FCH2COO- fluoroacetate tentative set type @atom:969 charge -0.106 # C - CT | ClCH2COO- chloroacetate " set type @atom:970 charge -0.200 # Cl - Cl | Cl in alkyl chlorides repeat of 151 set type @atom:971 charge -0.006 # C - CT | RCH2Cl " " 152 set type @atom:972 charge 0.103 # H - HC | H in RCHCl 153 set type @atom:973 charge 0.097 # C - CT | R2CHCl " " tentative set type @atom:974 charge 0.200 # C - CT | R3CCl " " tentative set type @atom:975 charge -0.200 # Br - Br | Br in alkyl bromides JPCB 16264 (2004) set type @atom:976 charge -0.006 # C - CT | RCH2Br " " " set type @atom:977 charge 0.103 # H - HC | H in RCHBr " set type @atom:978 charge 0.097 # C - CT | R2CHBr " " tentative set type @atom:979 charge 0.200 # C - CT | R3CBr " " tentative set type @atom:980 charge -0.080 # F - F~ | F in acyl fluoride tentative set type @atom:981 charge -0.080 # Cl - Cl | Cl in acyl chloride tentative set type @atom:982 charge -0.080 # Br - Br | Br in acyl bromide tentative set type @atom:983 charge 0.100 # C - CA | C(OCF3): trifluoroanisole set type @atom:984 charge -0.250 # O - OS | O: trifluoroanisole set type @atom:985 charge 0.600 # C - CT | C in CF3: trifluoroanisole set type @atom:986 charge -0.150 # F - F~ | F: trifluoroanisole set type @atom:987 charge -0.025 # N - N~ | N: N-methyl,N-phenylacetamide set type @atom:988 charge -0.045 # C - CA | ipso C in N-methyl,N-phenylacetamide set type @atom:989 charge 0.145 # C - CT | C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 set type @atom:990 charge 0.888 # C - C~ | C in hydroxamic acid jtr 11/98 set type @atom:991 charge 1.003 # C - C~ | C in aromatic hydroxamic aciT set type @atom:992 charge -0.658 # O - O~ | O in hydroxamic acid set type @atom:993 charge -0.634 # N - N~ | N in hydroxamic acid set type @atom:994 charge 0.411 # H - H~ | HN in hydroxamic acid set type @atom:995 charge -0.442 # O - OH | OH in hydroxamic acid set type @atom:996 charge 0.435 # H - HO | HO in hydroxamic acid set type @atom:997 charge 0.225 # C - CT | C in CHROR - benzyl ethers; C(CHROR) is #221 set type @atom:998 charge 0.255 # C - CT | C in CRROR - benzyl ethers; C(CRROR) is #221 set type @atom:1000 charge -0.034 # C - C! | 3-phenyl pyrrole C3 set type @atom:1001 charge 0.003 # C - C! | 3-phenyl pyrrole C3' set type @atom:1002 charge 0.300 # C - C! | 4-phenyl imidazole C4 set type @atom:1003 charge -0.040 # C - C! | 4-phenyl imidazole C4' set type @atom:1004 charge -0.0575 # C - CA | diphenylmethane Cipso set type @atom:1005 charge 2.0 # Zn - Zn | JACS 113, 8262 (1991) Zinc # # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. set type @atom:1006 charge 0.075 # XX - XC | chlorine plus site Jan 23, 2012 set type @atom:1007 charge 0.100 # XX - XB | bromine plus site Jan 23, 2012 set type @atom:1008 charge 0.110 # XX - XI | iodine plus site Jan 23, 2012 set type @atom:1009 charge 0.175 # C - CA | C(Cl) chlorobenzene with X site set type @atom:1010 charge -0.250 # Cl - Cl | Cl chlorobenzene with X site # set type @atom:1011 charge -0.070 # C - CT | C(I) iodoalkane - tentative - primary set type @atom:1012 charge 0.030 # C - CT | C(I) iodoalkane - tentative - secondary set type @atom:1013 charge 0.130 # C - CT | C(I) iodoalkane - tentative - tertiary set type @atom:1014 charge -0.130 # I - I~ | I iodoalkane - tentative set type @atom:1015 charge 0.100 # H - HC | H in RCHI # set type @atom:1016 charge 0.170 # C - CA | C(Br) bromobenzene with X site set type @atom:1017 charge -0.270 # Br - Br | Br bromobenzene with X site set type @atom:1018 charge 0.150 # C - CA | C(I) iodobenzene with X site set type @atom:1019 charge -0.260 # I - I~ | I iodobenzene with X site # set type @atom:1021 charge -0.685 # N - N~ | N of secondary N-phenyl sulfonamide set type @atom:1022 charge 0.155 # C - CA | benzene C on N of N-phenyl sulfonamide set type @atom:1025 charge -0.400 # O - O^ | O epoxide oxirane set type @atom:1026 charge 0.140 # C - CY | CH2 epoxide set type @atom:1027 charge 0.170 # C - CY | CH epoxide set type @atom:1028 charge 0.200 # C - CY | C epoxide set type @atom:1029 charge 0.030 # H - HC | H epoxide on C-O set type @atom:1032 charge -0.100 # C - CA | ipso C in benzoate ion set type @atom:1033 charge -0.427 # N - N~ | N: N-phenylurea set type @atom:1034 charge 0.218 # C - CA | ipso C in N-phenylurea set type @atom:1035 charge 0.600 # C - C~ | C: C=O in tert amide. Acyl R in amides set type @atom:1036 charge -0.600 # O - O~ | O: C=O in tert amide. is neutral - use set type @atom:1037 charge -0.360 # N - NM | N: tertiary amide JCC 25, 1322 (2004) set type @atom:1038 charge 0.000 # C - CT | C on N: tertiary amide CH3 set type @atom:1039 charge 0.060 # C - CT | C on N: tertiary amide CH2R set type @atom:1040 charge 0.120 # C - CT | C on N: tertiary amide CHR2 set type @atom:1041 charge 0.180 # C - CT | C on N: tertiary amide CR3 set type @atom:1042 charge 0.060 # H - HC | H on CT:tertiary amide set type @atom:1043 charge 0.570 # C - C~ | C: C=O in tert formamide. set type @atom:1044 charge -0.570 # O - O~ | O: C=O in tert formamide. set type @atom:1045 charge 0.000 # H - HC | H on CO: tert formamide #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW set type @atom:1049 charge 0.020 # C - CT | CH; Calpha in beta-2-peptides set type @atom:1050 charge -0.040 # C - CT | CH2; Calpha in all (M, N-ter) set type @atom:1051 charge 0.000 # C - CT | CH2; Cbeta in b-Gly (M, C-ter) set type @atom:1052 charge 0.060 # C - CT | CH; Cbeta in most (M, C-ter) set type @atom:1053 charge -0.070 # C - CT | CH; Cbeta in b-Pro (M, C-ter) set type @atom:1054 charge -0.140 # C - CT | CH2; Calpha for all (C-ter) set type @atom:1055 charge 0.170 # C - CT | CH; Cbeta for most (N-ter) set type @atom:1056 charge 0.110 # C - CT | CH; Cbeta for b-Gly (N-ter) set type @atom:1057 charge 0.150 # C - CT | CH; Cbeta for b-Pro (N-ter) set type @atom:1058 charge 0.170 # C - CT | CH2; Cepsilon for b-Pro (N-ter) #--------- silicon - wlj unpublished set type @atom:1060 charge 0.320 # Si - Si | Si in tetraalkylsilane R4Si set type @atom:1061 charge 0.250 # Si - Si | Si in R3SiH set type @atom:1062 charge 0.180 # Si - Si | Si in R2SiH2 set type @atom:1063 charge 0.110 # Si - Si | Si in RSiH3 set type @atom:1064 charge -0.010 # H - H~ | H on Si in silane, silanol, silyl ether set type @atom:1065 charge -0.26 # C - CT | CH3 on Si in silane, " set type @atom:1066 charge -0.20 # C - CT | CH2 on Si in silane, " set type @atom:1067 charge -0.14 # C - CT | CH on Si in silane, " set type @atom:1068 charge -0.08 # C - CT | C on Si in silane, " set type @atom:1069 charge -0.08 # C - CA | C ipso in phenyl silane set type @atom:1070 charge 0.39 # Si - Si | Si in R3SiOH set type @atom:1071 charge 0.32 # Si - Si | Si in R2SiHOH set type @atom:1072 charge 0.25 # Si - Si | Si in RSiH2OH set type @atom:1073 charge -0.50 # O - OH | O in SiOH silanol set type @atom:1074 charge 0.35 # H - HO | H in SiOH silanol set type @atom:1075 charge 0.39 # Si - Si | Si in R3SiOR silyl ether set type @atom:1076 charge 0.32 # Si - Si | Si in R2SiHOR " set type @atom:1077 charge 0.25 # Si - Si | Si in RSiH2OR " set type @atom:1078 charge -0.35 # O - OS | O: alkyl silyl ether - R on O is 181-185 set type @atom:1079 charge 0.24 # Si - Si | Si in R3SiSi disilane set type @atom:1080 charge 0.17 # Si - Si | Si in R2SiHSi disilane set type @atom:1081 charge 0.10 # Si - Si | Si in RSiH2Si disilane set type @atom:1082 charge 0.03 # Si - Si | Si in H3Si-Si disilane set type @atom:1083 charge 0.040 # Si - Si | Si in SiH4 set type @atom:1084 charge 0.18 # Si - Si | Si in SiH3OH set type @atom:1096 charge -0.230 # C - CA | C in C5H5- cyclopentadienyl anion set type @atom:1097 charge 0.030 # H - HA | H in C5H5- cyclopentadienyl anion set type @atom:1098 charge -0.099 # C - CA | C in C5H5 cyclopentadienyl radical set type @atom:1099 charge 0.099 # H - HA | H in C5H5 cyclopentadienyl radical set type @atom:1100 charge -1.0 # F - F~ | F- 1100-1114 provide set type @atom:1101 charge -1.0 # Cl - Cl | Cl- sigmas that yield the set type @atom:1102 charge -1.0 # Br - Br | Br- correct free energies set type @atom:1103 charge -1.0 # I - I~ | I- of hydration for set type @atom:1106 charge 1.00 # Li - Li | Li+ The epsilons are set type @atom:1107 charge 1.00 # Na - Na | Na+ unchanged from set type @atom:1108 charge 1.00 # K - K~ | K+ 400-414. set type @atom:1109 charge 1.00 # Rb - Rb | Rb+ set type @atom:1110 charge 1.00 # Cs - Cs | Cs+ set type @atom:1111 charge 2.00 # Mg - Mg | Mg++ set type @atom:1112 charge 2.00 # Ca - Ca | Ca++ set type @atom:1113 charge 2.00 # Sr - Sr | Sr++ set type @atom:1114 charge 2.00 # Ba - Ba | Ba++ set type @atom:1120 charge -0.050 # C - CT | C in CH3NR3+ July 2005 set type @atom:1121 charge 0.050 # C - CT | C in RCH2NR3+ WLJ set type @atom:1122 charge 0.150 # C - CT | C in R2CHNR3+ ammonium set type @atom:1123 charge 0.250 # C - CT | C in R3CNR3+ set type @atom:1124 charge 0.100 # H - HC | H in CH3NR3+ set type @atom:1125 charge 0.115 # N - N3 | N (ArNR3+) Anilinium Ion set type @atom:1126 charge 0.135 # C - CA | Cipso (ArNR3+) set type @atom:1127 charge 0.015 # N - N3 | N (ArNR2H+) set type @atom:1128 charge 0.155 # C - CA | Cipso (ArNR2H+) set type @atom:1151 charge 0.000 # C - C| | triene C (R2-C=) central C=C set type @atom:1152 charge -0.115 # C - C| | triene C (RH-C=) central C=C set type @atom:1153 charge 0.150 # H - HC | allene H set type @atom:1154 charge -0.250 # C - CM | allene C1 CH2 set type @atom:1155 charge -0.100 # C - CM | allene C1 CHR set type @atom:1156 charge 0.050 # C - CM | allene C1 CR2 set type @atom:1157 charge -0.100 # C - C° | allene C2 set type @atom:1158 charge 0.200 # C - C° | ketene C2 set type @atom:1159 charge -0.250 # O - O~ | ketene O set type @atom:1160 charge 0.700 # C - C° | CO2 Madura 2009 carbon dioxide set type @atom:1161 charge -0.350 # O - O~ | CO2 Madura 2009 set type @atom:1200 charge 0.088 # C - CT | CB in N-Me HIS set type @atom:1233 charge 0.000 # S - SA | S thiazole jlj0003 OPLS-AA/L set type @atom:1234 charge 0.350 # C - CR | C2 thiazole jlj0003 set type @atom:1235 charge -0.400 # N - NB | N thiazole jlj0003 set type @atom:1236 charge 0.000 # C - CV | C4 thiazole jlj0003 set type @atom:1237 charge -0.150 # C - CW | C5 thiazole jlj0003 set type @atom:1239 charge 0.200 # H - HA | H4 thiazole jlj0003 set type @atom:1240 charge 0.200 # H - HA | H5 thiazole jlj0003 set type @atom:1260 charge 0.1263 # C - CT | CH2 Trifluoroethanol TFE set type @atom:1261 charge 0.5323 # C - CT | CF3 E Duffy Thesis 1994 set type @atom:1262 charge -0.6351 # O - OH | OH " set type @atom:1263 charge 0.4286 # H - HO | HO " set type @atom:1264 charge -0.2057 # F - F~ | F " set type @atom:1265 charge 0.0825 # H - HC | H " set type @atom:1268 charge -0.005 # C - CY | CHCH=CH2 vinylcyclopropane OPLS-2020 set type @atom:1269 charge -0.170 # C - CM | vinylcyclopropane set type @atom:1270 charge 0.080 # C - CY | CHC%CH ethynylcyclopropane OPLS-2020 set type @atom:1271 charge -0.140 # C - CZ | ethynylcyclopropane # set type @atom:9999 charge -0.834 # O - tipO | TIP3P water O, long-range Coulombic solver set type @atom:9998 charge +0.417 # H - tipH | TIP3P water H, long-range Coulombic solver set type @atom:9997 charge 0.00 # O - tipO | TIP4P water O, long-range Coulombic solver set type @atom:9996 charge +0.5242 # H - tipH | TIP4P water H, long-range Coulombic solver set type @atom:9995 charge -1.0484 # XX - tipM | TIP4P water M, long-range Coulombic solver set type @atom:9994 charge 0.00 # O - tipO | TIP5P water O, long-range Coulombic solver set type @atom:9993 charge +0.241 # H - tipH | TIP5P water H, long-range Coulombic solver set type @atom:9992 charge -0.241 # XX - tipL | TIP5P water L, long-range Coulombic solver set type @atom:9991 charge -0.820 # O - spcO | SPC water O set type @atom:9989 charge -0.8476 # O - spcO | SPC/E water O set type @atom:9990 charge +0.410 # H - spcH | SPC water H set type @atom:9988 charge +0.4238 # H - spcH | SPC/E water H set type @atom:9987 charge 0.00 # O - opcO | OPC water O set type @atom:9986 charge +0.679142 # H - opcH | OPC water H set type @atom:9985 charge -1.358284 # XX - opcE | OPC water E } # (end of atom partial charges) write_once("Data Masses") { @atom:1 1.008 @atom:2 4.003 @atom:3 6.941 @atom:4 9.012 @atom:5 10.811 @atom:6 12.011 @atom:7 14.007 @atom:8 15.999 @atom:9 18.998 @atom:10 20.179 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@atom:1157 12.011 @atom:1158 12.011 @atom:1159 15.999 @atom:1160 12.011 @atom:1161 15.999 @atom:1200 12.011 @atom:1233 32.065 @atom:1234 12.011 @atom:1235 14.007 @atom:1236 12.011 @atom:1237 12.011 @atom:1239 1.008 @atom:1240 1.008 @atom:1260 12.011 @atom:1261 12.011 @atom:1262 15.999 @atom:1263 1.008 @atom:1264 18.998 @atom:1265 1.008 @atom:1268 12.011 @atom:1269 12.011 @atom:1270 12.011 @atom:1271 12.011 @atom:9999 15.999 @atom:9998 1.008 @atom:9997 15.999 @atom:9996 1.008 @atom:9995 0.00000000000000001 @atom:9994 15.999 @atom:9993 1.008 @atom:9992 0.00000000000000001 @atom:9991 15.999 @atom:9989 15.999 @atom:9990 1.008 @atom:9988 1.008 @atom:9987 15.999 @atom:9986 1.008 @atom:9985 0.00000000000000001 } # (end of atom masses) # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- # Each type of atom has a separate ID used for looking up bond parameters # and a separate ID for looking up 3-body angle interaction parameters # and a separate ID for looking up 4-body dihedral interaction parameters # and a separate ID for looking up 4-body improper interaction parameters # The complete @atom type name includes ALL of these ID numbers. There's # no need to force the end-user to type the complete name of each atom. # The "replace" command used below informs moltemplate that the short # @atom names we have been using above are equivalent to the complete # @atom names used below: replace{ @atom:1 @atom:1_bH~_aH~_dH~_iH~ } replace{ @atom:2 @atom:2_bHe_aHe_dHe_iHe } replace{ @atom:3 @atom:3_bLi_aLi_dLi_iLi } replace{ @atom:4 @atom:4_bBe_aBe_dBe_iBe } replace{ @atom:5 @atom:5_bB~_aB~_dB~_iB~ } replace{ @atom:6 @atom:6_bC~_aC~_dC~_iC~ } replace{ @atom:7 @atom:7_bN~_aN~_dN~_iN~ } replace{ @atom:8 @atom:8_bO~_aO~_dO~_iO~ } replace{ @atom:9 @atom:9_bF~_aF~_dF~_iF~ } replace{ @atom:10 @atom:10_bNe_aNe_dNe_iNe } replace{ @atom:11 @atom:11_bNa_aNa_dNa_iNa } replace{ @atom:12 @atom:12_bMg_aMg_dMg_iMg } replace{ @atom:13 @atom:13_bAl_aAl_dAl_iAl } replace{ @atom:14 @atom:14_bSi_aSi_dSi_iSi } replace{ @atom:15 @atom:15_bP~_aP~_dP~_iP~ } replace{ @atom:16 @atom:16_bS~_aS~_dS~_iS~ } replace{ @atom:17 @atom:17_bCl_aCl_dCl_iCl } replace{ @atom:18 @atom:18_bAr_aAr_dAr_iAr } replace{ @atom:20 @atom:20_bNe_aNe_dNe_iNe } replace{ @atom:35 @atom:35_bBr_aBr_dBr_iBr } replace{ @atom:53 @atom:53_bI~_aI~_dI~_iI~ } replace{ @atom:54 @atom:54_bCT_aCT_dCT_iCT } replace{ @atom:55 @atom:55_bCT_aCT_dCT_iCT } replace{ @atom:56 @atom:56_bCT_aCT_dCT_iCT } replace{ @atom:57 @atom:57_bCT_aCT_dCT_iCT } replace{ @atom:58 @atom:58_bCT_aCT_dCT_iCT } replace{ @atom:59 @atom:59_bCT_aCT_dCT_iCT } replace{ @atom:60 @atom:60_bHC_aHC_dHC_iHC } replace{ @atom:61 @atom:61_bCT_aCT_dCT_iCT } replace{ @atom:62 @atom:62_bCT_aCT_dCT_iCT } replace{ @atom:63 @atom:63_bCT_aCT_dCT_iCT } replace{ @atom:64 @atom:64_bCT_aCT_dCT_iCT } replace{ @atom:66 @atom:66_bC4_aC4_dC4_iC4 } replace{ @atom:67 @atom:67_bC3_aC3_dC3_iC3 } replace{ @atom:68 @atom:68_bC3_aC3_dC3_iC3 } replace{ @atom:69 @atom:69_bC3_aC3_dC3_iC3 } replace{ @atom:70 @atom:70_bC3_aC3_dC3_iC3 } replace{ @atom:71 @atom:71_bC2_aC2_dC2_iC2 } replace{ @atom:72 @atom:72_bC9_aC9_dC9_iC9 } replace{ @atom:73 @atom:73_bCH_aCH_dCH_iCH } replace{ @atom:74 @atom:74_bC8_aC8_dC8_iC8 } replace{ @atom:75 @atom:75_bCD_aCD_dCD_iCD } replace{ @atom:76 @atom:76_bCT_aCT_dCT_iCT } replace{ @atom:77 @atom:77_bC7_aC7_dC7_iC7 } replace{ @atom:78 @atom:78_bOH_aOH_dOH_iOH } replace{ @atom:79 @atom:79_bHO_aHO_dHO_iHO } replace{ @atom:80 @atom:80_bC3_aC3_dC3_iC3 } replace{ @atom:81 @atom:81_bC2_aC2_dC2_iC2 } replace{ @atom:82 @atom:82_bSH_aSH_dSH_iSH } replace{ @atom:83 @atom:83_bSH_aSH_dSH_iSH } replace{ @atom:84 @atom:84_bS~_aS~_dS~_iS~ } replace{ @atom:85 @atom:85_bS~_aS~_dS~_iS~ } replace{ @atom:86 @atom:86_bHS_aHS_dHS_iHS } replace{ @atom:87 @atom:87_bHS_aHS_dHS_iHS } replace{ @atom:88 @atom:88_bC3_aC3_dC3_iC3 } replace{ @atom:89 @atom:89_bC2_aC2_dC2_iC2 } replace{ @atom:90 @atom:90_bC3_aC3_dC3_iC3 } replace{ @atom:91 @atom:91_bC2_aC2_dC2_iC2 } replace{ @atom:92 @atom:92_bC3_aC3_dC3_iC3 } replace{ @atom:93 @atom:93_bC2_aC2_dC2_iC2 } replace{ @atom:94 @atom:94_bNZ_aNZ_dNZ_iNZ } replace{ @atom:95 @atom:95_bCZ_aCZ_dCZ_iCZ } replace{ @atom:96 @atom:96_bC3_aC3_dC3_iC3 } replace{ @atom:100 @atom:100_bDM_aDM_dDM_iDM } replace{ @atom:101 @atom:101_bHe_aHe_dHe_iHe } replace{ @atom:102 @atom:102_bNe_aNe_dNe_iNe } replace{ @atom:103 @atom:103_bAr_aAr_dAr_iAr } replace{ @atom:104 @atom:104_bKr_aKr_dKr_iKr } replace{ @atom:105 @atom:105_bXe_aXe_dXe_iXe } replace{ @atom:106 @atom:106_bCH_aCH_dCH_iCH } replace{ @atom:107 @atom:107_bCT_aCT_dCT_iCT } replace{ @atom:108 @atom:108_bOS_aOS_dOS_iOS } replace{ @atom:109 @atom:109_bC3_aC3_dC3_iC3 } replace{ @atom:110 @atom:110_bC2_aC2_dC2_iC2 } replace{ @atom:118 @atom:118_bC2_aC2_dC2_iC2 } replace{ @atom:119 @atom:119_bCl_aCl_dCl_iCl } replace{ @atom:120 @atom:120_bCH_aCH_dCH_iCH } replace{ @atom:121 @atom:121_bCl_aCl_dCl_iCl } replace{ @atom:122 @atom:122_bCT_aCT_dCT_iCT } replace{ @atom:123 @atom:123_bCl_aCl_dCl_iCl } replace{ @atom:124 @atom:124_bSZ_aSZ_dSZ_iSZ } replace{ @atom:125 @atom:125_bOY_aOY_dOY_iOY } replace{ @atom:126 @atom:126_bC3_aC3_dC3_iC3 } replace{ @atom:127 @atom:127_bNT_aNT_dNT_iNT } replace{ @atom:128 @atom:128_bH~_aH~_dH~_iH~ } replace{ @atom:129 @atom:129_bO~_aO~_dO~_iO~ } replace{ @atom:130 @atom:130_bN~_aN~_dN~_iN~ } replace{ @atom:131 @atom:131_bC~_aC~_dC~_iC~ } replace{ @atom:132 @atom:132_bC3_aC3_dC3_iC3 } replace{ @atom:135 @atom:135_bCT_aCT_dCT_iCT } replace{ @atom:136 @atom:136_bCT_aCT_dCT_iCT } replace{ @atom:137 @atom:137_bCT_aCT_dCT_iCT } replace{ @atom:138 @atom:138_bCT_aCT_dCT_iCT } replace{ @atom:139 @atom:139_bCT_aCT_dCT_iCT } replace{ @atom:140 @atom:140_bHC_aHC_dHC_iHC } replace{ @atom:141 @atom:141_bCM_aCM_dCM_iCM } replace{ @atom:142 @atom:142_bCM_aCM_dCM_iCM } replace{ @atom:143 @atom:143_bCM_aCM_dCM_iCM } replace{ @atom:144 @atom:144_bHC_aHC_dHC_iHC } replace{ @atom:145 @atom:145_bCA_aCA_dCA_iCA } replace{ @atom:146 @atom:146_bHA_aHA_dHA_iHA } replace{ @atom:147 @atom:147_bCB_aCB_dCB_iCB } replace{ @atom:148 @atom:148_bCT_aCT_dCT_iCT } replace{ @atom:149 @atom:149_bCT_aCT_dCT_iCT } replace{ @atom:150 @atom:150_bC=_aC=_dC=_iC= } replace{ @atom:151 @atom:151_bCl_aCl_dCl_iCl } replace{ @atom:152 @atom:152_bCT_aCT_dCT_iCT } replace{ @atom:153 @atom:153_bHC_aHC_dHC_iHC } replace{ @atom:154 @atom:154_bOH_aOH_dOH_iOH } replace{ @atom:155 @atom:155_bHO_aHO_dHO_iHO } replace{ @atom:156 @atom:156_bHC_aHC_dHC_iHC } replace{ @atom:157 @atom:157_bCT_aCT_dCT_iCT } replace{ @atom:158 @atom:158_bCT_aCT_dCT_iCT } replace{ @atom:159 @atom:159_bCT_aCT_dCT_iCT } replace{ @atom:160 @atom:160_bOH_aOH_dOH_iOH } replace{ @atom:165 @atom:165_bCA_aCA_dCA_iCA } replace{ @atom:166 @atom:166_bCA_aCA_dCA_iCA } replace{ @atom:167 @atom:167_bOH_aOH_dOH_iOH } replace{ @atom:168 @atom:168_bHO_aHO_dHO_iHO } replace{ @atom:169 @atom:169_bOH_aOH_dOH_iOH } replace{ @atom:170 @atom:170_bHO_aHO_dHO_iHO } replace{ @atom:171 @atom:171_bOH_aOH_dOH_iOH } replace{ @atom:172 @atom:172_bHO_aHO_dHO_iHO } replace{ @atom:173 @atom:173_bCT_aCT_dCT_iCT } replace{ @atom:174 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@atom:764_bCT_aCT_dCT_iCT } replace{ @atom:765 @atom:765_bCT_aCT_dCT_iCT } replace{ @atom:766 @atom:766_bCT_aCT_dCT_iCT } replace{ @atom:767 @atom:767_bNO_aNO_dNO_iNO } replace{ @atom:768 @atom:768_bCA_aCA_dCA_iCA } replace{ @atom:769 @atom:769_bCT_aCT_dCT_iCT } replace{ @atom:770 @atom:770_bNC_aNC_dNC_iNC } replace{ @atom:771 @atom:771_bO~_aO~_dO~_iO~ } replace{ @atom:772 @atom:772_bC~_aC~_dC~_iC~ } replace{ @atom:773 @atom:773_bOS_aOS_dOS_iOS } replace{ @atom:774 @atom:774_bCT_aCT_dCT_iCT } replace{ @atom:775 @atom:775_bCT_aCT_dCT_iCT } replace{ @atom:776 @atom:776_bCT_aCT_dCT_iCT } replace{ @atom:777 @atom:777_bHC_aHC_dHC_iHC } replace{ @atom:778 @atom:778_bHC_aHC_dHC_iHC } replace{ @atom:779 @atom:779_bHC_aHC_dHC_iHC } replace{ @atom:780 @atom:780_bOS_aOS_dOS_iOS } replace{ @atom:781 @atom:781_bP+_aP+_dP+_iP+ } replace{ @atom:782 @atom:782_bCT_aCT_dCT_iCT } replace{ @atom:783 @atom:783_bCT_aCT_dCT_iCT } replace{ @atom:784 @atom:784_bHC_aHC_dHC_iHC } replace{ @atom:785 @atom:785_bP~_aP~_dP~_iP~ } replace{ @atom:786 @atom:786_bF~_aF~_dF~_iF~ } replace{ @atom:787 @atom:787_bN~_aN~_dN~_iN~ } replace{ @atom:788 @atom:788_bO~_aO~_dO~_iO~ } replace{ @atom:789 @atom:789_bCT_aCT_dCT_iCT } replace{ @atom:790 @atom:790_bCA_aCA_dCA_iCA } replace{ @atom:791 @atom:791_bCF_aCF_dCF_iCF } replace{ @atom:792 @atom:792_bF~_aF~_dF~_iF~ } replace{ @atom:793 @atom:793_bCA_aCA_dCA_iCA } replace{ @atom:794 @atom:794_bHC_aHC_dHC_iHC } replace{ @atom:798 @atom:798_bCT_aCT_dCT_iCT } replace{ @atom:799 @atom:799_bHC_aHC_dHC_iHC } replace{ @atom:900 @atom:900_bNT_aNT_dNT_iNT } replace{ @atom:901 @atom:901_bNT_aNT_dNT_iNT } replace{ @atom:902 @atom:902_bNT_aNT_dNT_iNT } replace{ @atom:903 @atom:903_bCT_aCT_dCT_iCT } replace{ @atom:904 @atom:904_bCT_aCT_dCT_iCT } replace{ @atom:905 @atom:905_bCT_aCT_dCT_iCT } replace{ @atom:906 @atom:906_bCT_aCT_dCT_iCT } replace{ @atom:907 @atom:907_bCT_aCT_dCT_iCT } replace{ @atom:908 @atom:908_bCT_aCT_dCT_iCT } replace{ @atom:909 @atom:909_bH~_aH~_dH~_iH~ } replace{ @atom:910 @atom:910_bH~_aH~_dH~_iH~ } replace{ @atom:911 @atom:911_bHC_aHC_dHC_iHC } replace{ @atom:912 @atom:912_bCT_aCT_dCT_iCT } replace{ @atom:913 @atom:913_bCT_aCT_dCT_iCT } replace{ @atom:914 @atom:914_bCT_aCT_dCT_iCT } replace{ @atom:915 @atom:915_bCT_aCT_dCT_iCT } replace{ @atom:916 @atom:916_bCA_aCA_dCA_iCA } replace{ @atom:917 @atom:917_bCA_aCA_dCA_iCA } replace{ @atom:918 @atom:918_bCA_aCA_dCA_iCA } replace{ @atom:919 @atom:919_bCT_aCT_dCT_iCT } replace{ @atom:920 @atom:920_bCT_aCT_dCT_iCT } replace{ @atom:921 @atom:921_bCT_aCT_dCT_iCT } replace{ @atom:922 @atom:922_bCT_aCT_dCT_iCT } replace{ @atom:923 @atom:923_bCT_aCT_dCT_iCT } replace{ @atom:924 @atom:924_bCT_aCT_dCT_iCT } replace{ @atom:925 @atom:925_bCZ_aCZ_dCZ_iCZ } replace{ @atom:926 @atom:926_bHC_aHC_dHC_iHC } replace{ @atom:927 @atom:927_bCT_aCT_dCT_iCT } replace{ @atom:928 @atom:928_bCT_aCT_dCT_iCT } replace{ @atom:929 @atom:929_bCT_aCT_dCT_iCT } replace{ @atom:930 @atom:930_bCT_aCT_dCT_iCT } replace{ @atom:931 @atom:931_bCO_aCO_dCO_iCO } replace{ @atom:932 @atom:932_bCO_aCO_dCO_iCO } replace{ @atom:933 @atom:933_bCO_aCO_dCO_iCO } replace{ @atom:934 @atom:934_bOH_aOH_dOH_iOH } replace{ @atom:935 @atom:935_bHO_aHO_dHO_iHO } replace{ @atom:936 @atom:936_bN§_aN§_dN§_iN§ } replace{ @atom:937 @atom:937_bN§_aN§_dN§_iN§ } replace{ @atom:938 @atom:938_bN§_aN§_dN§_iN§ } replace{ @atom:939 @atom:939_bCZ_aCZ_dCZ_iCZ } replace{ @atom:940 @atom:940_bN3_aN3_dN3_iN3 } replace{ @atom:941 @atom:941_bH3_aH3_dH3_iH3 } replace{ @atom:942 @atom:942_bCT_aCT_dCT_iCT } replace{ @atom:943 @atom:943_bCT_aCT_dCT_iCT } replace{ @atom:944 @atom:944_bCT_aCT_dCT_iCT } replace{ @atom:945 @atom:945_bCT_aCT_dCT_iCT } replace{ @atom:946 @atom:946_bCW_aCW_dCW_iCW } replace{ @atom:947 @atom:947_bCS_aCS_dCS_iCS } replace{ @atom:948 @atom:948_bC!_aC!_dC!_iC! } replace{ @atom:949 @atom:949_bC!_aC!_dC!_iC! } replace{ @atom:950 @atom:950_bHC_aHC_dHC_iHC } replace{ @atom:951 @atom:951_bCT_aCT_dCT_iCT } replace{ @atom:952 @atom:952_bC~_aC~_dC~_iC~ } replace{ @atom:953 @atom:953_bN3_aN3_dN3_iN3 } replace{ @atom:954 @atom:954_bO2_aO2_dO2_iO2 } replace{ @atom:955 @atom:955_bH3_aH3_dH3_iH3 } replace{ @atom:956 @atom:956_bF~_aF~_dF~_iF~ } replace{ @atom:957 @atom:957_bCT_aCT_dCT_iCT } replace{ @atom:958 @atom:958_bHC_aHC_dHC_iHC } replace{ @atom:959 @atom:959_bCT_aCT_dCT_iCT } replace{ @atom:960 @atom:960_bCT_aCT_dCT_iCT } replace{ @atom:961 @atom:961_bCF_aCF_dCF_iCF } replace{ @atom:962 @atom:962_bCF_aCF_dCF_iCF } replace{ @atom:963 @atom:963_bCF_aCF_dCF_iCF } replace{ @atom:964 @atom:964_bCF_aCF_dCF_iCF } replace{ @atom:965 @atom:965_bF~_aF~_dF~_iF~ } replace{ @atom:966 @atom:966_bCT_aCT_dCT_iCT } replace{ @atom:967 @atom:967_bHC_aHC_dHC_iHC } replace{ @atom:968 @atom:968_bCT_aCT_dCT_iCT } replace{ @atom:969 @atom:969_bCT_aCT_dCT_iCT } replace{ @atom:970 @atom:970_bCl_aCl_dCl_iCl } replace{ @atom:971 @atom:971_bCT_aCT_dCT_iCT } replace{ @atom:972 @atom:972_bHC_aHC_dHC_iHC } replace{ @atom:973 @atom:973_bCT_aCT_dCT_iCT } replace{ @atom:974 @atom:974_bCT_aCT_dCT_iCT } replace{ @atom:975 @atom:975_bBr_aBr_dBr_iBr } replace{ @atom:976 @atom:976_bCT_aCT_dCT_iCT } replace{ @atom:977 @atom:977_bHC_aHC_dHC_iHC } replace{ @atom:978 @atom:978_bCT_aCT_dCT_iCT } replace{ @atom:979 @atom:979_bCT_aCT_dCT_iCT } replace{ @atom:980 @atom:980_bF~_aF~_dF~_iF~ } replace{ @atom:981 @atom:981_bCl_aCl_dCl_iCl } replace{ @atom:982 @atom:982_bBr_aBr_dBr_iBr } replace{ @atom:983 @atom:983_bCA_aCA_dCA_iCA } replace{ @atom:984 @atom:984_bOS_aOS_dOS_iOS } replace{ @atom:985 @atom:985_bCT_aCT_dCT_iCT } replace{ @atom:986 @atom:986_bF~_aF~_dF~_iF~ } replace{ @atom:987 @atom:987_bN~_aN~_dN~_iN~ } replace{ @atom:988 @atom:988_bCA_aCA_dCA_iCA } replace{ @atom:989 @atom:989_bCT_aCT_dCT_iCT } replace{ @atom:990 @atom:990_bC~_aC~_dC~_iC~ } replace{ @atom:991 @atom:991_bC~_aC~_dC~_iC~ } replace{ @atom:992 @atom:992_bO~_aO~_dO~_iO~ } replace{ @atom:993 @atom:993_bN~_aN~_dN~_iN~ } replace{ @atom:994 @atom:994_bH~_aH~_dH~_iH~ } replace{ @atom:995 @atom:995_bOH_aOH_dOH_iOH } replace{ @atom:996 @atom:996_bHO_aHO_dHO_iHO } replace{ @atom:997 @atom:997_bCT_aCT_dCT_iCT } replace{ @atom:998 @atom:998_bCT_aCT_dCT_iCT } replace{ @atom:1000 @atom:1000_bC!_aC!_dC!_iC! } replace{ @atom:1001 @atom:1001_bC!_aC!_dC!_iC! } replace{ @atom:1002 @atom:1002_bC!_aC!_dC!_iC! } replace{ @atom:1003 @atom:1003_bC!_aC!_dC!_iC! } replace{ @atom:1004 @atom:1004_bCA_aCA_dCA_iCA } replace{ @atom:1005 @atom:1005_bZn_aZn_dZn_iZn } replace{ @atom:1006 @atom:1006_bXC_aXC_dXC_iXC } replace{ @atom:1007 @atom:1007_bXB_aXB_dXB_iXB } replace{ @atom:1008 @atom:1008_bXI_aXI_dXI_iXI } replace{ @atom:1009 @atom:1009_bCA_aCA_dCA_iCA } replace{ @atom:1010 @atom:1010_bCl_aCl_dCl_iCl } replace{ @atom:1011 @atom:1011_bCT_aCT_dCT_iCT } replace{ @atom:1012 @atom:1012_bCT_aCT_dCT_iCT } replace{ @atom:1013 @atom:1013_bCT_aCT_dCT_iCT } replace{ @atom:1014 @atom:1014_bI~_aI~_dI~_iI~ } replace{ @atom:1015 @atom:1015_bHC_aHC_dHC_iHC } replace{ @atom:1016 @atom:1016_bCA_aCA_dCA_iCA } replace{ @atom:1017 @atom:1017_bBr_aBr_dBr_iBr } replace{ @atom:1018 @atom:1018_bCA_aCA_dCA_iCA } replace{ @atom:1019 @atom:1019_bI~_aI~_dI~_iI~ } replace{ @atom:1021 @atom:1021_bN~_aN~_dN~_iN~ } replace{ @atom:1022 @atom:1022_bCA_aCA_dCA_iCA } replace{ @atom:1025 @atom:1025_bO^_aO^_dO^_iO^ } replace{ @atom:1026 @atom:1026_bCY_aCY_dCY_iCY } replace{ @atom:1027 @atom:1027_bCY_aCY_dCY_iCY } replace{ @atom:1028 @atom:1028_bCY_aCY_dCY_iCY } replace{ @atom:1029 @atom:1029_bHC_aHC_dHC_iHC } replace{ @atom:1032 @atom:1032_bCA_aCA_dCA_iCA } replace{ @atom:1033 @atom:1033_bN~_aN~_dN~_iN~ } replace{ @atom:1034 @atom:1034_bCA_aCA_dCA_iCA } replace{ @atom:1035 @atom:1035_bC~_aC~_dC~_iC~ } replace{ @atom:1036 @atom:1036_bO~_aO~_dO~_iO~ } replace{ @atom:1037 @atom:1037_bNM_aNM_dNM_iNM } replace{ @atom:1038 @atom:1038_bCT_aCT_dCT_iCT } replace{ @atom:1039 @atom:1039_bCT_aCT_dCT_iCT } replace{ @atom:1040 @atom:1040_bCT_aCT_dCT_iCT } replace{ @atom:1041 @atom:1041_bCT_aCT_dCT_iCT } replace{ @atom:1042 @atom:1042_bHC_aHC_dHC_iHC } replace{ @atom:1043 @atom:1043_bC~_aC~_dC~_iC~ } replace{ @atom:1044 @atom:1044_bO~_aO~_dO~_iO~ } replace{ @atom:1045 @atom:1045_bHC_aHC_dHC_iHC } replace{ @atom:1049 @atom:1049_bCT_aCT_dCT_iCT } replace{ @atom:1050 @atom:1050_bCT_aCT_dCT_iCT } replace{ @atom:1051 @atom:1051_bCT_aCT_dCT_iCT } replace{ @atom:1052 @atom:1052_bCT_aCT_dCT_iCT } replace{ @atom:1053 @atom:1053_bCT_aCT_dCT_iCT } replace{ @atom:1054 @atom:1054_bCT_aCT_dCT_iCT } replace{ @atom:1055 @atom:1055_bCT_aCT_dCT_iCT } replace{ @atom:1056 @atom:1056_bCT_aCT_dCT_iCT } replace{ @atom:1057 @atom:1057_bCT_aCT_dCT_iCT } replace{ @atom:1058 @atom:1058_bCT_aCT_dCT_iCT } replace{ @atom:1060 @atom:1060_bSi_aSi_dSi_iSi } replace{ @atom:1061 @atom:1061_bSi_aSi_dSi_iSi } replace{ @atom:1062 @atom:1062_bSi_aSi_dSi_iSi } replace{ @atom:1063 @atom:1063_bSi_aSi_dSi_iSi } replace{ @atom:1064 @atom:1064_bH~_aH~_dH~_iH~ } replace{ @atom:1065 @atom:1065_bCT_aCT_dCT_iCT } replace{ @atom:1066 @atom:1066_bCT_aCT_dCT_iCT } replace{ @atom:1067 @atom:1067_bCT_aCT_dCT_iCT } replace{ @atom:1068 @atom:1068_bCT_aCT_dCT_iCT } replace{ @atom:1069 @atom:1069_bCA_aCA_dCA_iCA } replace{ @atom:1070 @atom:1070_bSi_aSi_dSi_iSi } replace{ @atom:1071 @atom:1071_bSi_aSi_dSi_iSi } replace{ @atom:1072 @atom:1072_bSi_aSi_dSi_iSi } replace{ @atom:1073 @atom:1073_bOH_aOH_dOH_iOH } replace{ @atom:1074 @atom:1074_bHO_aHO_dHO_iHO } replace{ @atom:1075 @atom:1075_bSi_aSi_dSi_iSi } replace{ @atom:1076 @atom:1076_bSi_aSi_dSi_iSi } replace{ @atom:1077 @atom:1077_bSi_aSi_dSi_iSi } replace{ @atom:1078 @atom:1078_bOS_aOS_dOS_iOS } replace{ @atom:1079 @atom:1079_bSi_aSi_dSi_iSi } replace{ @atom:1080 @atom:1080_bSi_aSi_dSi_iSi } replace{ @atom:1081 @atom:1081_bSi_aSi_dSi_iSi } replace{ @atom:1082 @atom:1082_bSi_aSi_dSi_iSi } replace{ @atom:1083 @atom:1083_bSi_aSi_dSi_iSi } replace{ @atom:1084 @atom:1084_bSi_aSi_dSi_iSi } replace{ @atom:1096 @atom:1096_bCA_aCA_dCA_iCA } replace{ @atom:1097 @atom:1097_bHA_aHA_dHA_iHA } replace{ @atom:1098 @atom:1098_bCA_aCA_dCA_iCA } replace{ @atom:1099 @atom:1099_bHA_aHA_dHA_iHA } replace{ @atom:1100 @atom:1100_bF~_aF~_dF~_iF~ } replace{ @atom:1101 @atom:1101_bCl_aCl_dCl_iCl } replace{ @atom:1102 @atom:1102_bBr_aBr_dBr_iBr } replace{ @atom:1103 @atom:1103_bI~_aI~_dI~_iI~ } replace{ @atom:1106 @atom:1106_bLi_aLi_dLi_iLi } replace{ @atom:1107 @atom:1107_bNa_aNa_dNa_iNa } replace{ @atom:1108 @atom:1108_bK~_aK~_dK~_iK~ } replace{ @atom:1109 @atom:1109_bRb_aRb_dRb_iRb } replace{ @atom:1110 @atom:1110_bCs_aCs_dCs_iCs } replace{ @atom:1111 @atom:1111_bMg_aMg_dMg_iMg } replace{ @atom:1112 @atom:1112_bCa_aCa_dCa_iCa } replace{ @atom:1113 @atom:1113_bSr_aSr_dSr_iSr } replace{ @atom:1114 @atom:1114_bBa_aBa_dBa_iBa } replace{ @atom:1120 @atom:1120_bCT_aCT_dCT_iCT } replace{ @atom:1121 @atom:1121_bCT_aCT_dCT_iCT } replace{ @atom:1122 @atom:1122_bCT_aCT_dCT_iCT } replace{ @atom:1123 @atom:1123_bCT_aCT_dCT_iCT } replace{ @atom:1124 @atom:1124_bHC_aHC_dHC_iHC } replace{ @atom:1125 @atom:1125_bN3_aN3_dN3_iN3 } replace{ @atom:1126 @atom:1126_bCA_aCA_dCA_iCA } replace{ @atom:1127 @atom:1127_bN3_aN3_dN3_iN3 } replace{ @atom:1128 @atom:1128_bCA_aCA_dCA_iCA } replace{ @atom:1151 @atom:1151_bC|_aC|_dC|_iC| } replace{ @atom:1152 @atom:1152_bC|_aC|_dC|_iC| } replace{ @atom:1153 @atom:1153_bHC_aHC_dHC_iHC } replace{ @atom:1154 @atom:1154_bCM_aCM_dCM_iCM } replace{ @atom:1155 @atom:1155_bCM_aCM_dCM_iCM } replace{ @atom:1156 @atom:1156_bCM_aCM_dCM_iCM } replace{ @atom:1157 @atom:1157_bC°_aC°_dC°_iC° } replace{ @atom:1158 @atom:1158_bC°_aC°_dC°_iC° } replace{ @atom:1159 @atom:1159_bO~_aO~_dO~_iO~ } replace{ @atom:1160 @atom:1160_bC°_aC°_dC°_iC° } replace{ @atom:1161 @atom:1161_bO~_aO~_dO~_iO~ } replace{ @atom:1200 @atom:1200_bCT_aCT_dCT_iCT } replace{ @atom:1233 @atom:1233_bSA_aSA_dSA_iSA } replace{ @atom:1234 @atom:1234_bCR_aCR_dCR_iCR } replace{ @atom:1235 @atom:1235_bNB_aNB_dNB_iNB } replace{ @atom:1236 @atom:1236_bCV_aCV_dCV_iCV } replace{ @atom:1237 @atom:1237_bCW_aCW_dCW_iCW } replace{ @atom:1239 @atom:1239_bHA_aHA_dHA_iHA } replace{ @atom:1240 @atom:1240_bHA_aHA_dHA_iHA } replace{ @atom:1260 @atom:1260_bCT_aCT_dCT_iCT } replace{ @atom:1261 @atom:1261_bCT_aCT_dCT_iCT } replace{ @atom:1262 @atom:1262_bOH_aOH_dOH_iOH } replace{ @atom:1263 @atom:1263_bHO_aHO_dHO_iHO } replace{ @atom:1264 @atom:1264_bF~_aF~_dF~_iF~ } replace{ @atom:1265 @atom:1265_bHC_aHC_dHC_iHC } replace{ @atom:1268 @atom:1268_bCY_aCY_dCY_iCY } replace{ @atom:1269 @atom:1269_bCM_aCM_dCM_iCM } replace{ @atom:1270 @atom:1270_bCY_aCY_dCY_iCY } replace{ @atom:1271 @atom:1271_bCZ_aCZ_dCZ_iCZ } replace{ @atom:9999 @atom:9999_btipO_atipO_dtipO_itipO } replace{ @atom:9998 @atom:9998_btipH_atipH_dtipH_itipH } replace{ @atom:9997 @atom:9997_btipO_atipO_dtipO_itipO } replace{ @atom:9996 @atom:9996_btipH_atipH_dtipH_itipH } replace{ @atom:9995 @atom:9995_btipM_atipM_dtipM_itipM } replace{ @atom:9994 @atom:9994_btipO_atipO_dtipO_itipO } replace{ @atom:9993 @atom:9993_btipH_atipH_dtipH_itipH } replace{ @atom:9992 @atom:9992_btipL_atipL_dtipL_itipL } replace{ @atom:9991 @atom:9991_bspcO_aspcO_dspcO_ispcO } replace{ @atom:9989 @atom:9989_bspcO_aspcO_dspcO_ispcO } replace{ @atom:9990 @atom:9990_bspcH_aspcH_dspcH_ispcH } replace{ @atom:9988 @atom:9988_bspcH_aspcH_dspcH_ispcH } replace{ @atom:9987 @atom:9987_bopcO_aopcO_dopcO_iopcO } replace{ @atom:9986 @atom:9986_bopcH_aopcH_dopcH_iopcH } replace{ @atom:9985 @atom:9985_bopcE_aopcE_dopcE_iopcE } # --------------- Non-Bonded interactions: --------------------- # https://docs.lammps.org/pair_lj.html # Syntax: # pair_coeff AtomType1 AtomType2 parameters... write_once("In Settings") { pair_coeff @atom:1_bH~_aH~_dH~_iH~ @atom:1_bH~_aH~_dH~_iH~ 0.030 2.460 pair_coeff @atom:2_bHe_aHe_dHe_iHe @atom:2_bHe_aHe_dHe_iHe 0.020 2.556 pair_coeff @atom:3_bLi_aLi_dLi_iLi @atom:3_bLi_aLi_dLi_iLi 0.018 2.126 pair_coeff @atom:4_bBe_aBe_dBe_iBe @atom:4_bBe_aBe_dBe_iBe 0.05 3.25 pair_coeff @atom:5_bB~_aB~_dB~_iB~ @atom:5_bB~_aB~_dB~_iB~ 0.05 3.60 pair_coeff @atom:6_bC~_aC~_dC~_iC~ @atom:6_bC~_aC~_dC~_iC~ 0.068 3.550 pair_coeff @atom:7_bN~_aN~_dN~_iN~ @atom:7_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:8_bO~_aO~_dO~_iO~ @atom:8_bO~_aO~_dO~_iO~ 0.170 3.000 pair_coeff @atom:9_bF~_aF~_dF~_iF~ @atom:9_bF~_aF~_dF~_iF~ 0.060 2.900 pair_coeff @atom:10_bNe_aNe_dNe_iNe @atom:10_bNe_aNe_dNe_iNe 0.069 2.780 pair_coeff @atom:11_bNa_aNa_dNa_iNa @atom:11_bNa_aNa_dNa_iNa 0.003 3.330 pair_coeff @atom:12_bMg_aMg_dMg_iMg @atom:12_bMg_aMg_dMg_iMg 0.05 3.40 pair_coeff @atom:13_bAl_aAl_dAl_iAl @atom:13_bAl_aAl_dAl_iAl 0.10 4.05 pair_coeff @atom:14_bSi_aSi_dSi_iSi @atom:14_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:15_bP~_aP~_dP~_iP~ @atom:15_bP~_aP~_dP~_iP~ 0.200 3.740 pair_coeff @atom:16_bS~_aS~_dS~_iS~ @atom:16_bS~_aS~_dS~_iS~ 0.355 3.600 pair_coeff @atom:17_bCl_aCl_dCl_iCl @atom:17_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:18_bAr_aAr_dAr_iAr @atom:18_bAr_aAr_dAr_iAr 0.234 3.401 pair_coeff @atom:20_bNe_aNe_dNe_iNe @atom:20_bNe_aNe_dNe_iNe 0.100 2.0 pair_coeff @atom:35_bBr_aBr_dBr_iBr @atom:35_bBr_aBr_dBr_iBr 0.470 3.470 pair_coeff @atom:53_bI~_aI~_dI~_iI~ @atom:53_bI~_aI~_dI~_iI~ 0.58 3.55 pair_coeff @atom:54_bCT_aCT_dCT_iCT @atom:54_bCT_aCT_dCT_iCT 0.066 3.550 pair_coeff @atom:55_bCT_aCT_dCT_iCT @atom:55_bCT_aCT_dCT_iCT 0.072 3.400 pair_coeff @atom:56_bCT_aCT_dCT_iCT @atom:56_bCT_aCT_dCT_iCT 0.070 3.340 pair_coeff @atom:57_bCT_aCT_dCT_iCT @atom:57_bCT_aCT_dCT_iCT 0.066 3.510 pair_coeff @atom:58_bCT_aCT_dCT_iCT @atom:58_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:59_bCT_aCT_dCT_iCT @atom:59_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:60_bHC_aHC_dHC_iHC @atom:60_bHC_aHC_dHC_iHC 0.026 2.480 pair_coeff @atom:61_bCT_aCT_dCT_iCT @atom:61_bCT_aCT_dCT_iCT 0.066 3.550 pair_coeff @atom:62_bCT_aCT_dCT_iCT @atom:62_bCT_aCT_dCT_iCT 0.066 3.510 pair_coeff @atom:63_bCT_aCT_dCT_iCT @atom:63_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:64_bCT_aCT_dCT_iCT @atom:64_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:66_bC4_aC4_dC4_iC4 @atom:66_bC4_aC4_dC4_iC4 0.294 3.730 pair_coeff @atom:67_bC3_aC3_dC3_iC3 @atom:67_bC3_aC3_dC3_iC3 0.207 3.775 pair_coeff @atom:68_bC3_aC3_dC3_iC3 @atom:68_bC3_aC3_dC3_iC3 0.175 3.905 pair_coeff @atom:69_bC3_aC3_dC3_iC3 @atom:69_bC3_aC3_dC3_iC3 0.160 3.910 pair_coeff @atom:70_bC3_aC3_dC3_iC3 @atom:70_bC3_aC3_dC3_iC3 0.145 3.960 pair_coeff @atom:71_bC2_aC2_dC2_iC2 @atom:71_bC2_aC2_dC2_iC2 0.118 3.905 pair_coeff @atom:72_bC9_aC9_dC9_iC9 @atom:72_bC9_aC9_dC9_iC9 0.140 3.850 pair_coeff @atom:73_bCH_aCH_dCH_iCH @atom:73_bCH_aCH_dCH_iCH 0.080 3.850 pair_coeff @atom:74_bC8_aC8_dC8_iC8 @atom:74_bC8_aC8_dC8_iC8 0.115 3.800 pair_coeff @atom:75_bCD_aCD_dCD_iCD @atom:75_bCD_aCD_dCD_iCD 0.110 3.750 pair_coeff @atom:76_bCT_aCT_dCT_iCT @atom:76_bCT_aCT_dCT_iCT 0.050 3.800 pair_coeff @atom:77_bC7_aC7_dC7_iC7 @atom:77_bC7_aC7_dC7_iC7 0.105 3.750 pair_coeff @atom:78_bOH_aOH_dOH_iOH @atom:78_bOH_aOH_dOH_iOH 0.170 3.070 pair_coeff @atom:79_bHO_aHO_dHO_iHO @atom:79_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:80_bC3_aC3_dC3_iC3 @atom:80_bC3_aC3_dC3_iC3 0.207 3.775 pair_coeff @atom:81_bC2_aC2_dC2_iC2 @atom:81_bC2_aC2_dC2_iC2 0.118 3.905 pair_coeff @atom:82_bSH_aSH_dSH_iSH @atom:82_bSH_aSH_dSH_iSH 0.250 3.700 pair_coeff @atom:83_bSH_aSH_dSH_iSH @atom:83_bSH_aSH_dSH_iSH 0.250 3.550 pair_coeff @atom:84_bS~_aS~_dS~_iS~ @atom:84_bS~_aS~_dS~_iS~ 0.250 3.550 pair_coeff @atom:85_bS~_aS~_dS~_iS~ @atom:85_bS~_aS~_dS~_iS~ 0.250 3.550 pair_coeff @atom:86_bHS_aHS_dHS_iHS @atom:86_bHS_aHS_dHS_iHS 0.0 0.0 pair_coeff @atom:87_bHS_aHS_dHS_iHS @atom:87_bHS_aHS_dHS_iHS 0.0 0.0 pair_coeff @atom:88_bC3_aC3_dC3_iC3 @atom:88_bC3_aC3_dC3_iC3 0.207 3.775 pair_coeff @atom:89_bC2_aC2_dC2_iC2 @atom:89_bC2_aC2_dC2_iC2 0.118 3.905 pair_coeff @atom:90_bC3_aC3_dC3_iC3 @atom:90_bC3_aC3_dC3_iC3 0.170 3.800 pair_coeff @atom:91_bC2_aC2_dC2_iC2 @atom:91_bC2_aC2_dC2_iC2 0.118 3.800 pair_coeff @atom:92_bC3_aC3_dC3_iC3 @atom:92_bC3_aC3_dC3_iC3 0.170 3.800 pair_coeff @atom:93_bC2_aC2_dC2_iC2 @atom:93_bC2_aC2_dC2_iC2 0.118 3.800 pair_coeff @atom:94_bNZ_aNZ_dNZ_iNZ @atom:94_bNZ_aNZ_dNZ_iNZ 0.170 3.200 pair_coeff @atom:95_bCZ_aCZ_dCZ_iCZ @atom:95_bCZ_aCZ_dCZ_iCZ 0.150 3.650 pair_coeff @atom:96_bC3_aC3_dC3_iC3 @atom:96_bC3_aC3_dC3_iC3 0.207 3.775 pair_coeff @atom:100_bDM_aDM_dDM_iDM @atom:100_bDM_aDM_dDM_iDM 0.0 0.0 pair_coeff @atom:101_bHe_aHe_dHe_iHe @atom:101_bHe_aHe_dHe_iHe 0.020 2.556 pair_coeff @atom:102_bNe_aNe_dNe_iNe @atom:102_bNe_aNe_dNe_iNe 0.069 2.780 pair_coeff @atom:103_bAr_aAr_dAr_iAr @atom:103_bAr_aAr_dAr_iAr 0.2339 3.401 pair_coeff @atom:104_bKr_aKr_dKr_iKr @atom:104_bKr_aKr_dKr_iKr 0.3170 3.624 pair_coeff @atom:105_bXe_aXe_dXe_iXe @atom:105_bXe_aXe_dXe_iXe 0.4330 3.935 pair_coeff @atom:106_bCH_aCH_dCH_iCH @atom:106_bCH_aCH_dCH_iCH 0.080 3.850 pair_coeff @atom:107_bCT_aCT_dCT_iCT @atom:107_bCT_aCT_dCT_iCT 0.050 3.800 pair_coeff @atom:108_bOS_aOS_dOS_iOS @atom:108_bOS_aOS_dOS_iOS 0.170 3.000 pair_coeff @atom:109_bC3_aC3_dC3_iC3 @atom:109_bC3_aC3_dC3_iC3 0.170 3.800 pair_coeff @atom:110_bC2_aC2_dC2_iC2 @atom:110_bC2_aC2_dC2_iC2 0.118 3.800 pair_coeff @atom:118_bC2_aC2_dC2_iC2 @atom:118_bC2_aC2_dC2_iC2 0.118 3.800 pair_coeff @atom:119_bCl_aCl_dCl_iCl @atom:119_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:120_bCH_aCH_dCH_iCH @atom:120_bCH_aCH_dCH_iCH 0.080 3.800 pair_coeff @atom:121_bCl_aCl_dCl_iCl @atom:121_bCl_aCl_dCl_iCl 0.300 3.470 pair_coeff @atom:122_bCT_aCT_dCT_iCT @atom:122_bCT_aCT_dCT_iCT 0.050 3.800 pair_coeff @atom:123_bCl_aCl_dCl_iCl @atom:123_bCl_aCl_dCl_iCl 0.266 3.470 pair_coeff @atom:124_bSZ_aSZ_dSZ_iSZ @atom:124_bSZ_aSZ_dSZ_iSZ 0.395 3.56 pair_coeff @atom:125_bOY_aOY_dOY_iOY @atom:125_bOY_aOY_dOY_iOY 0.280 2.93 pair_coeff @atom:126_bC3_aC3_dC3_iC3 @atom:126_bC3_aC3_dC3_iC3 0.160 3.81 pair_coeff @atom:127_bNT_aNT_dNT_iNT @atom:127_bNT_aNT_dNT_iNT 0.170 3.42 pair_coeff @atom:128_bH~_aH~_dH~_iH~ @atom:128_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:129_bO~_aO~_dO~_iO~ @atom:129_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:130_bN~_aN~_dN~_iN~ @atom:130_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:131_bC~_aC~_dC~_iC~ @atom:131_bC~_aC~_dC~_iC~ 0.115 3.800 pair_coeff @atom:132_bC3_aC3_dC3_iC3 @atom:132_bC3_aC3_dC3_iC3 0.170 3.80 pair_coeff @atom:135_bCT_aCT_dCT_iCT @atom:135_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:136_bCT_aCT_dCT_iCT @atom:136_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:137_bCT_aCT_dCT_iCT @atom:137_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:138_bCT_aCT_dCT_iCT @atom:138_bCT_aCT_dCT_iCT 0.060 3.570 pair_coeff @atom:139_bCT_aCT_dCT_iCT @atom:139_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:140_bHC_aHC_dHC_iHC @atom:140_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:141_bCM_aCM_dCM_iCM @atom:141_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:142_bCM_aCM_dCM_iCM @atom:142_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:143_bCM_aCM_dCM_iCM @atom:143_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:144_bHC_aHC_dHC_iHC @atom:144_bHC_aHC_dHC_iHC 0.030 2.420 pair_coeff @atom:145_bCA_aCA_dCA_iCA @atom:145_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:146_bHA_aHA_dHA_iHA @atom:146_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:147_bCB_aCB_dCB_iCB @atom:147_bCB_aCB_dCB_iCB 0.068 3.550 pair_coeff @atom:148_bCT_aCT_dCT_iCT @atom:148_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:149_bCT_aCT_dCT_iCT @atom:149_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:150_bC=_aC=_dC=_iC= @atom:150_bC=_aC=_dC=_iC= 0.076 3.550 pair_coeff @atom:151_bCl_aCl_dCl_iCl @atom:151_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:152_bCT_aCT_dCT_iCT @atom:152_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:153_bHC_aHC_dHC_iHC @atom:153_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:154_bOH_aOH_dOH_iOH @atom:154_bOH_aOH_dOH_iOH 0.170 3.120 pair_coeff @atom:155_bHO_aHO_dHO_iHO @atom:155_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:156_bHC_aHC_dHC_iHC @atom:156_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:157_bCT_aCT_dCT_iCT @atom:157_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:158_bCT_aCT_dCT_iCT @atom:158_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:159_bCT_aCT_dCT_iCT @atom:159_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:160_bOH_aOH_dOH_iOH @atom:160_bOH_aOH_dOH_iOH 0.170 3.150 pair_coeff @atom:165_bCA_aCA_dCA_iCA @atom:165_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:166_bCA_aCA_dCA_iCA @atom:166_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:167_bOH_aOH_dOH_iOH @atom:167_bOH_aOH_dOH_iOH 0.170 3.070 pair_coeff @atom:168_bHO_aHO_dHO_iHO @atom:168_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:169_bOH_aOH_dOH_iOH @atom:169_bOH_aOH_dOH_iOH 0.170 3.070 pair_coeff @atom:170_bHO_aHO_dHO_iHO @atom:170_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:171_bOH_aOH_dOH_iOH @atom:171_bOH_aOH_dOH_iOH 0.170 3.070 pair_coeff @atom:172_bHO_aHO_dHO_iHO @atom:172_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:173_bCT_aCT_dCT_iCT @atom:173_bCT_aCT_dCT_iCT 0.066 3.510 pair_coeff @atom:174_bCT_aCT_dCT_iCT @atom:174_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:175_bCT_aCT_dCT_iCT @atom:175_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:176_bHC_aHC_dHC_iHC @atom:176_bHC_aHC_dHC_iHC 0.026 2.480 pair_coeff @atom:177_bOS_aOS_dOS_iOS @atom:177_bOS_aOS_dOS_iOS 0.140 2.900 pair_coeff @atom:178_bC=_aC=_dC=_iC= @atom:178_bC=_aC=_dC=_iC= 0.076 3.550 pair_coeff @atom:179_bOS_aOS_dOS_iOS @atom:179_bOS_aOS_dOS_iOS 0.140 2.900 pair_coeff @atom:180_bOS_aOS_dOS_iOS @atom:180_bOS_aOS_dOS_iOS 0.120 2.900 pair_coeff @atom:181_bCT_aCT_dCT_iCT @atom:181_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:182_bCT_aCT_dCT_iCT @atom:182_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:183_bCT_aCT_dCT_iCT @atom:183_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:184_bCT_aCT_dCT_iCT @atom:184_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:185_bHC_aHC_dHC_iHC @atom:185_bHC_aHC_dHC_iHC 0.026 2.480 pair_coeff @atom:186_bOS_aOS_dOS_iOS @atom:186_bOS_aOS_dOS_iOS 0.140 2.900 pair_coeff @atom:187_bOH_aOH_dOH_iOH @atom:187_bOH_aOH_dOH_iOH 0.170 3.070 pair_coeff @atom:188_bHO_aHO_dHO_iHO @atom:188_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:189_bCO_aCO_dCO_iCO @atom:189_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:190_bHC_aHC_dHC_iHC @atom:190_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:191_bCO_aCO_dCO_iCO @atom:191_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:192_bHC_aHC_dHC_iHC @atom:192_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:193_bCO_aCO_dCO_iCO @atom:193_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:194_bHC_aHC_dHC_iHC @atom:194_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:195_bCO_aCO_dCO_iCO @atom:195_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:196_bHC_aHC_dHC_iHC @atom:196_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:197_bCO_aCO_dCO_iCO @atom:197_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:198_bCO_aCO_dCO_iCO @atom:198_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:199_bCA_aCA_dCA_iCA @atom:199_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:200_bSH_aSH_dSH_iSH @atom:200_bSH_aSH_dSH_iSH 0.425 3.600 pair_coeff @atom:201_bSH_aSH_dSH_iSH @atom:201_bSH_aSH_dSH_iSH 0.250 3.700 pair_coeff @atom:202_bS~_aS~_dS~_iS~ @atom:202_bS~_aS~_dS~_iS~ 0.355 3.600 pair_coeff @atom:203_bS~_aS~_dS~_iS~ @atom:203_bS~_aS~_dS~_iS~ 0.355 3.600 pair_coeff @atom:204_bHS_aHS_dHS_iHS @atom:204_bHS_aHS_dHS_iHS 0.0 0.0 pair_coeff @atom:205_bHS_aHS_dHS_iHS @atom:205_bHS_aHS_dHS_iHS 0.0 0.0 pair_coeff @atom:206_bCT_aCT_dCT_iCT @atom:206_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:207_bCT_aCT_dCT_iCT @atom:207_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:208_bCT_aCT_dCT_iCT @atom:208_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:209_bCT_aCT_dCT_iCT @atom:209_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:210_bCT_aCT_dCT_iCT @atom:210_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:211_bCT_aCT_dCT_iCT @atom:211_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:212_bCT_aCT_dCT_iCT @atom:212_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:213_bCT_aCT_dCT_iCT @atom:213_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:214_bCT_aCT_dCT_iCT @atom:214_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:215_bCT_aCT_dCT_iCT @atom:215_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:216_bCT_aCT_dCT_iCT @atom:216_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:217_bCT_aCT_dCT_iCT @atom:217_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:218_bCT_aCT_dCT_iCT @atom:218_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:219_bCT_aCT_dCT_iCT @atom:219_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:220_bCT_aCT_dCT_iCT @atom:220_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:221_bCA_aCA_dCA_iCA @atom:221_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:222_bS~_aS~_dS~_iS~ @atom:222_bS~_aS~_dS~_iS~ 0.355 3.600 pair_coeff @atom:223_bCT_aCT_dCT_iCT @atom:223_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:224_bCT_aCT_dCT_iCT @atom:224_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:225_bCT_aCT_dCT_iCT @atom:225_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:226_bCl_aCl_dCl_iCl @atom:226_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:227_bCM_aCM_dCM_iCM @atom:227_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:228_bCA_aCA_dCA_iCA @atom:228_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:229_bCT_aCT_dCT_iCT @atom:229_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:230_bCT_aCT_dCT_iCT @atom:230_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:231_bC~_aC~_dC~_iC~ @atom:231_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:232_bC~_aC~_dC~_iC~ @atom:232_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:233_bC~_aC~_dC~_iC~ @atom:233_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:234_bC~_aC~_dC~_iC~ @atom:234_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:235_bC~_aC~_dC~_iC~ @atom:235_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:236_bO~_aO~_dO~_iO~ @atom:236_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:237_bN~_aN~_dN~_iN~ @atom:237_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:238_bN~_aN~_dN~_iN~ @atom:238_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:239_bN~_aN~_dN~_iN~ @atom:239_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:240_bH~_aH~_dH~_iH~ @atom:240_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:241_bH~_aH~_dH~_iH~ @atom:241_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:242_bCT_aCT_dCT_iCT @atom:242_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:243_bCT_aCT_dCT_iCT @atom:243_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:244_bCT_aCT_dCT_iCT @atom:244_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:245_bCT_aCT_dCT_iCT @atom:245_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:246_bCT_aCT_dCT_iCT @atom:246_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:247_bC~_aC~_dC~_iC~ @atom:247_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:248_bO~_aO~_dO~_iO~ @atom:248_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:249_bN~_aN~_dN~_iN~ @atom:249_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:250_bH~_aH~_dH~_iH~ @atom:250_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:251_bN~_aN~_dN~_iN~ @atom:251_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:252_bC~_aC~_dC~_iC~ @atom:252_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:253_bO~_aO~_dO~_iO~ @atom:253_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:254_bH~_aH~_dH~_iH~ @atom:254_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:255_bHC_aHC_dHC_iHC @atom:255_bHC_aHC_dHC_iHC 0.020 2.500 pair_coeff @atom:256_bCT_aCT_dCT_iCT @atom:256_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:257_bCT_aCT_dCT_iCT @atom:257_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:258_bCT_aCT_dCT_iCT @atom:258_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:259_bCT_aCT_dCT_iCT @atom:259_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:260_bCA_aCA_dCA_iCA @atom:260_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:261_bCZ_aCZ_dCZ_iCZ @atom:261_bCZ_aCZ_dCZ_iCZ 0.150 3.650 pair_coeff @atom:262_bNZ_aNZ_dNZ_iNZ @atom:262_bNZ_aNZ_dNZ_iNZ 0.170 3.200 pair_coeff @atom:263_bCA_aCA_dCA_iCA @atom:263_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:264_bCl_aCl_dCl_iCl @atom:264_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:265_bN~_aN~_dN~_iN~ @atom:265_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:266_bCA_aCA_dCA_iCA @atom:266_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:267_bC~_aC~_dC~_iC~ @atom:267_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:268_bOH_aOH_dOH_iOH @atom:268_bOH_aOH_dOH_iOH 0.170 3.000 pair_coeff @atom:269_bO~_aO~_dO~_iO~ @atom:269_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:270_bHO_aHO_dHO_iHO @atom:270_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:271_bC~_aC~_dC~_iC~ @atom:271_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:272_bO2_aO2_dO2_iO2 @atom:272_bO2_aO2_dO2_iO2 0.210 2.960 pair_coeff @atom:273_bCT_aCT_dCT_iCT @atom:273_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:274_bCT_aCT_dCT_iCT @atom:274_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:275_bCT_aCT_dCT_iCT @atom:275_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:276_bCT_aCT_dCT_iCT @atom:276_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:277_bC~_aC~_dC~_iC~ @atom:277_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:278_bO~_aO~_dO~_iO~ @atom:278_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:279_bHC_aHC_dHC_iHC @atom:279_bHC_aHC_dHC_iHC 0.030 2.420 pair_coeff @atom:280_bC~_aC~_dC~_iC~ @atom:280_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:281_bO~_aO~_dO~_iO~ @atom:281_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:282_bHC_aHC_dHC_iHC @atom:282_bHC_aHC_dHC_iHC 0.015 2.420 pair_coeff @atom:283_bCT_aCT_dCT_iCT @atom:283_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:284_bCT_aCT_dCT_iCT @atom:284_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:285_bCT_aCT_dCT_iCT @atom:285_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:286_bN3_aN3_dN3_iN3 @atom:286_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:287_bN3_aN3_dN3_iN3 @atom:287_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:288_bN3_aN3_dN3_iN3 @atom:288_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:289_bH3_aH3_dH3_iH3 @atom:289_bH3_aH3_dH3_iH3 0.0 0.0 pair_coeff @atom:290_bH3_aH3_dH3_iH3 @atom:290_bH3_aH3_dH3_iH3 0.0 0.0 pair_coeff @atom:291_bCT_aCT_dCT_iCT @atom:291_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:292_bCT_aCT_dCT_iCT @atom:292_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:293_bCT_aCT_dCT_iCT @atom:293_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:294_bCT_aCT_dCT_iCT @atom:294_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:295_bCT_aCT_dCT_iCT @atom:295_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:296_bCT_aCT_dCT_iCT @atom:296_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:297_bCT_aCT_dCT_iCT @atom:297_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:298_bCT_aCT_dCT_iCT @atom:298_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:299_bCT_aCT_dCT_iCT @atom:299_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:300_bN2_aN2_dN2_iN2 @atom:300_bN2_aN2_dN2_iN2 0.170 3.250 pair_coeff @atom:301_bH3_aH3_dH3_iH3 @atom:301_bH3_aH3_dH3_iH3 0.0 0.0 pair_coeff @atom:302_bCA_aCA_dCA_iCA @atom:302_bCA_aCA_dCA_iCA 0.050 3.550 pair_coeff @atom:303_bN2_aN2_dN2_iN2 @atom:303_bN2_aN2_dN2_iN2 0.170 3.250 pair_coeff @atom:304_bH3_aH3_dH3_iH3 @atom:304_bH3_aH3_dH3_iH3 0.0 0.0 pair_coeff @atom:305_bCT_aCT_dCT_iCT @atom:305_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:306_bCT_aCT_dCT_iCT @atom:306_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:307_bCT_aCT_dCT_iCT @atom:307_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:308_bCT_aCT_dCT_iCT @atom:308_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:309_bN3_aN3_dN3_iN3 @atom:309_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:310_bH3_aH3_dH3_iH3 @atom:310_bH3_aH3_dH3_iH3 0.0 0.0 pair_coeff @atom:311_bNC_aNC_dNC_iNC @atom:311_bNC_aNC_dNC_iNC 0.17 3.25 pair_coeff @atom:312_bCA_aCA_dCA_iCA @atom:312_bCA_aCA_dCA_iCA 0.08 3.50 pair_coeff @atom:313_bN2_aN2_dN2_iN2 @atom:313_bN2_aN2_dN2_iN2 0.17 3.25 pair_coeff @atom:314_bH~_aH~_dH~_iH~ @atom:314_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:315_bCA_aCA_dCA_iCA @atom:315_bCA_aCA_dCA_iCA 0.08 3.50 pair_coeff @atom:316_bHA_aHA_dHA_iHA @atom:316_bHA_aHA_dHA_iHA 0.05 2.50 pair_coeff @atom:317_bCA_aCA_dCA_iCA @atom:317_bCA_aCA_dCA_iCA 0.08 3.50 pair_coeff @atom:318_bHA_aHA_dHA_iHA @atom:318_bHA_aHA_dHA_iHA 0.05 2.50 pair_coeff @atom:319_bNA_aNA_dNA_iNA @atom:319_bNA_aNA_dNA_iNA 0.17 3.25 pair_coeff @atom:320_bC~_aC~_dC~_iC~ @atom:320_bC~_aC~_dC~_iC~ 0.105 3.75 pair_coeff @atom:321_bNA_aNA_dNA_iNA @atom:321_bNA_aNA_dNA_iNA 0.17 3.25 pair_coeff @atom:322_bC~_aC~_dC~_iC~ @atom:322_bC~_aC~_dC~_iC~ 0.105 3.75 pair_coeff @atom:323_bCM_aCM_dCM_iCM @atom:323_bCM_aCM_dCM_iCM 0.08 3.50 pair_coeff @atom:324_bCM_aCM_dCM_iCM @atom:324_bCM_aCM_dCM_iCM 0.08 3.50 pair_coeff @atom:325_bH~_aH~_dH~_iH~ @atom:325_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:326_bO~_aO~_dO~_iO~ @atom:326_bO~_aO~_dO~_iO~ 0.210 2.96 pair_coeff @atom:327_bH~_aH~_dH~_iH~ @atom:327_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:328_bO~_aO~_dO~_iO~ @atom:328_bO~_aO~_dO~_iO~ 0.210 2.96 pair_coeff @atom:329_bHC_aHC_dHC_iHC @atom:329_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:330_bHC_aHC_dHC_iHC @atom:330_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:331_bCT_aCT_dCT_iCT @atom:331_bCT_aCT_dCT_iCT 0.08 3.50 pair_coeff @atom:332_bHC_aHC_dHC_iHC @atom:332_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:333_bNA_aNA_dNA_iNA @atom:333_bNA_aNA_dNA_iNA 0.17 3.25 pair_coeff @atom:334_bC~_aC~_dC~_iC~ @atom:334_bC~_aC~_dC~_iC~ 0.105 3.75 pair_coeff @atom:335_bNC_aNC_dNC_iNC @atom:335_bNC_aNC_dNC_iNC 0.17 3.25 pair_coeff @atom:336_bCA_aCA_dCA_iCA @atom:336_bCA_aCA_dCA_iCA 0.08 3.50 pair_coeff @atom:337_bCM_aCM_dCM_iCM @atom:337_bCM_aCM_dCM_iCM 0.08 3.50 pair_coeff @atom:338_bCM_aCM_dCM_iCM @atom:338_bCM_aCM_dCM_iCM 0.08 3.50 pair_coeff @atom:339_bH~_aH~_dH~_iH~ @atom:339_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:340_bO~_aO~_dO~_iO~ @atom:340_bO~_aO~_dO~_iO~ 0.21 2.96 pair_coeff @atom:341_bN2_aN2_dN2_iN2 @atom:341_bN2_aN2_dN2_iN2 0.17 3.25 pair_coeff @atom:342_bH~_aH~_dH~_iH~ @atom:342_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:343_bH~_aH~_dH~_iH~ @atom:343_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:344_bHC_aHC_dHC_iHC @atom:344_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:345_bHA_aHA_dHA_iHA @atom:345_bHA_aHA_dHA_iHA 0.05 2.50 pair_coeff @atom:346_bNC_aNC_dNC_iNC @atom:346_bNC_aNC_dNC_iNC 0.17 3.25 pair_coeff @atom:347_bCQ_aCQ_dCQ_iCQ @atom:347_bCQ_aCQ_dCQ_iCQ 0.08 3.50 pair_coeff @atom:348_bNC_aNC_dNC_iNC @atom:348_bNC_aNC_dNC_iNC 0.17 3.25 pair_coeff @atom:349_bCB_aCB_dCB_iCB @atom:349_bCB_aCB_dCB_iCB 0.08 3.50 pair_coeff @atom:350_bCB_aCB_dCB_iCB @atom:350_bCB_aCB_dCB_iCB 0.08 3.50 pair_coeff @atom:351_bCA_aCA_dCA_iCA @atom:351_bCA_aCA_dCA_iCA 0.08 3.50 pair_coeff @atom:352_bNB_aNB_dNB_iNB @atom:352_bNB_aNB_dNB_iNB 0.17 3.25 pair_coeff @atom:353_bCR_aCR_dCR_iCR @atom:353_bCR_aCR_dCR_iCR 0.08 3.50 pair_coeff @atom:354_bNA_aNA_dNA_iNA @atom:354_bNA_aNA_dNA_iNA 0.17 3.25 pair_coeff @atom:355_bHA_aHA_dHA_iHA @atom:355_bHA_aHA_dHA_iHA 0.05 2.50 pair_coeff @atom:356_bN2_aN2_dN2_iN2 @atom:356_bN2_aN2_dN2_iN2 0.17 3.25 pair_coeff @atom:357_bH~_aH~_dH~_iH~ @atom:357_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:358_bH~_aH~_dH~_iH~ @atom:358_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:359_bHA_aHA_dHA_iHA @atom:359_bHA_aHA_dHA_iHA 0.05 2.50 pair_coeff @atom:360_bH~_aH~_dH~_iH~ @atom:360_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:361_bNA_aNA_dNA_iNA @atom:361_bNA_aNA_dNA_iNA 0.17 3.25 pair_coeff @atom:362_bCA_aCA_dCA_iCA @atom:362_bCA_aCA_dCA_iCA 0.08 3.50 pair_coeff @atom:363_bNC_aNC_dNC_iNC @atom:363_bNC_aNC_dNC_iNC 0.17 3.25 pair_coeff @atom:364_bCB_aCB_dCB_iCB @atom:364_bCB_aCB_dCB_iCB 0.08 3.50 pair_coeff @atom:365_bCB_aCB_dCB_iCB @atom:365_bCB_aCB_dCB_iCB 0.08 3.50 pair_coeff @atom:366_bC~_aC~_dC~_iC~ @atom:366_bC~_aC~_dC~_iC~ 0.105 3.75 pair_coeff @atom:367_bH~_aH~_dH~_iH~ @atom:367_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:368_bN2_aN2_dN2_iN2 @atom:368_bN2_aN2_dN2_iN2 0.17 3.25 pair_coeff @atom:369_bH~_aH~_dH~_iH~ @atom:369_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:370_bO~_aO~_dO~_iO~ @atom:370_bO~_aO~_dO~_iO~ 0.21 2.96 pair_coeff @atom:371_bCT_aCT_dCT_iCT @atom:371_bCT_aCT_dCT_iCT 0.08 3.50 pair_coeff @atom:372_bHC_aHC_dHC_iHC @atom:372_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:373_bCT_aCT_dCT_iCT @atom:373_bCT_aCT_dCT_iCT 0.08 3.50 pair_coeff @atom:374_bHC_aHC_dHC_iHC @atom:374_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:375_bCT_aCT_dCT_iCT @atom:375_bCT_aCT_dCT_iCT 0.08 3.50 pair_coeff @atom:376_bHC_aHC_dHC_iHC @atom:376_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:377_bNA_aNA_dNA_iNA @atom:377_bNA_aNA_dNA_iNA 0.17 3.25 pair_coeff @atom:378_bC~_aC~_dC~_iC~ @atom:378_bC~_aC~_dC~_iC~ 0.105 3.75 pair_coeff @atom:379_bNA_aNA_dNA_iNA @atom:379_bNA_aNA_dNA_iNA 0.17 3.25 pair_coeff @atom:380_bCA_aCA_dCA_iCA @atom:380_bCA_aCA_dCA_iCA 0.08 3.50 pair_coeff @atom:381_bCM_aCM_dCM_iCM @atom:381_bCM_aCM_dCM_iCM 0.08 3.50 pair_coeff @atom:382_bCM_aCM_dCM_iCM @atom:382_bCM_aCM_dCM_iCM 0.08 3.50 pair_coeff @atom:383_bH~_aH~_dH~_iH~ @atom:383_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:384_bO~_aO~_dO~_iO~ @atom:384_bO~_aO~_dO~_iO~ 0.21 2.96 pair_coeff @atom:385_bH~_aH~_dH~_iH~ @atom:385_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:386_bN2_aN2_dN2_iN2 @atom:386_bN2_aN2_dN2_iN2 0.17 3.25 pair_coeff @atom:387_bH~_aH~_dH~_iH~ @atom:387_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:388_bH~_aH~_dH~_iH~ @atom:388_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:389_bHA_aHA_dHA_iHA @atom:389_bHA_aHA_dHA_iHA 0.05 2.50 pair_coeff @atom:390_bHA_aHA_dHA_iHA @atom:390_bHA_aHA_dHA_iHA 0.05 2.50 pair_coeff @atom:391_bCT_aCT_dCT_iCT @atom:391_bCT_aCT_dCT_iCT 0.08 3.50 pair_coeff @atom:392_bHC_aHC_dHC_iHC @atom:392_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:393_bP~_aP~_dP~_iP~ @atom:393_bP~_aP~_dP~_iP~ 0.200 3.740 pair_coeff @atom:394_bO2_aO2_dO2_iO2 @atom:394_bO2_aO2_dO2_iO2 0.210 2.960 pair_coeff @atom:395_bOS_aOS_dOS_iOS @atom:395_bOS_aOS_dOS_iOS 0.170 3.000 pair_coeff @atom:396_bCT_aCT_dCT_iCT @atom:396_bCT_aCT_dCT_iCT 0.066 3.550 pair_coeff @atom:397_bCM_aCM_dCM_iCM @atom:397_bCM_aCM_dCM_iCM 0.08 3.50 pair_coeff @atom:398_bCl_aCl_dCl_iCl @atom:398_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:399_bCM_aCM_dCM_iCM @atom:399_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:400_bF~_aF~_dF~_iF~ @atom:400_bF~_aF~_dF~_iF~ 0.71 3.05 pair_coeff @atom:401_bCl_aCl_dCl_iCl @atom:401_bCl_aCl_dCl_iCl 0.71 4.02 pair_coeff @atom:402_bBr_aBr_dBr_iBr @atom:402_bBr_aBr_dBr_iBr 0.71 4.28 pair_coeff @atom:403_bI~_aI~_dI~_iI~ @atom:403_bI~_aI~_dI~_iI~ 0.71 4.81 pair_coeff @atom:405_bN3_aN3_dN3_iN3 @atom:405_bN3_aN3_dN3_iN3 0.0005 5.34 pair_coeff @atom:406_bLi_aLi_dLi_iLi @atom:406_bLi_aLi_dLi_iLi 0.0005 2.87 pair_coeff @atom:407_bNa_aNa_dNa_iNa @atom:407_bNa_aNa_dNa_iNa 0.0005 4.07 pair_coeff @atom:408_bK~_aK~_dK~_iK~ @atom:408_bK~_aK~_dK~_iK~ 0.0005 5.17 pair_coeff @atom:409_bRb_aRb_dRb_iRb @atom:409_bRb_aRb_dRb_iRb 0.0005 5.60 pair_coeff @atom:410_bCs_aCs_dCs_iCs @atom:410_bCs_aCs_dCs_iCs 0.0005 6.20 pair_coeff @atom:411_bMg_aMg_dMg_iMg @atom:411_bMg_aMg_dMg_iMg 0.875044 1.644471 pair_coeff @atom:412_bCa_aCa_dCa_iCa @atom:412_bCa_aCa_dCa_iCa 0.449657 2.412031 pair_coeff @atom:413_bSr_aSr_dSr_iSr @atom:413_bSr_aSr_dSr_iSr 0.118226 3.102688 pair_coeff @atom:414_bBa_aBa_dBa_iBa @atom:414_bBa_aBa_dBa_iBa 0.047096 3.816610 pair_coeff @atom:415_bC3_aC3_dC3_iC3 @atom:415_bC3_aC3_dC3_iC3 0.30 4.20 pair_coeff @atom:416_bHC_aHC_dHC_iHC @atom:416_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:417_bSH_aSH_dSH_iSH @atom:417_bSH_aSH_dSH_iSH 0.50 4.25 pair_coeff @atom:418_bC3_aC3_dC3_iC3 @atom:418_bC3_aC3_dC3_iC3 0.30 4.20 pair_coeff @atom:419_bHC_aHC_dHC_iHC @atom:419_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:420_bOH_aOH_dOH_iOH @atom:420_bOH_aOH_dOH_iOH 0.25 3.15 pair_coeff @atom:421_bCT_aCT_dCT_iCT @atom:421_bCT_aCT_dCT_iCT 0.30 4.20 pair_coeff @atom:422_bHC_aHC_dHC_iHC @atom:422_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:423_bCZ_aCZ_dCZ_iCZ @atom:423_bCZ_aCZ_dCZ_iCZ 0.15 3.65 pair_coeff @atom:424_bNZ_aNZ_dNZ_iNZ @atom:424_bNZ_aNZ_dNZ_iNZ 0.25 3.40 pair_coeff @atom:425_bC3_aC3_dC3_iC3 @atom:425_bC3_aC3_dC3_iC3 0.30 4.20 pair_coeff @atom:426_bHC_aHC_dHC_iHC @atom:426_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:427_bNC_aNC_dNC_iNC @atom:427_bNC_aNC_dNC_iNC 0.25 3.40 pair_coeff @atom:428_bH~_aH~_dH~_iH~ @atom:428_bH~_aH~_dH~_iH~ 0.05 2.50 pair_coeff @atom:429_bC3_aC3_dC3_iC3 @atom:429_bC3_aC3_dC3_iC3 0.30 4.20 pair_coeff @atom:430_bHC_aHC_dHC_iHC @atom:430_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:431_bCT_aCT_dCT_iCT @atom:431_bCT_aCT_dCT_iCT 0.30 4.20 pair_coeff @atom:432_bHC_aHC_dHC_iHC @atom:432_bHC_aHC_dHC_iHC 0.05 2.50 pair_coeff @atom:433_bLP_aLP_dLP_iLP @atom:433_bLP_aLP_dLP_iLP 0.0 0.0 pair_coeff @atom:434_bOH_aOH_dOH_iOH @atom:434_bOH_aOH_dOH_iOH 0.250 3.200 pair_coeff @atom:435_bHO_aHO_dHO_iHO @atom:435_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:436_bU~_aU~_dU~_iU~ @atom:436_bU~_aU~_dU~_iU~ 0.400 2.81524 pair_coeff @atom:437_bOU_aOU_dOU_iOU @atom:437_bOU_aOU_dOU_iOU 0.200 3.11815 pair_coeff @atom:438_bCT_aCT_dCT_iCT @atom:438_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:439_bOS_aOS_dOS_iOS @atom:439_bOS_aOS_dOS_iOS 0.140 2.90 pair_coeff @atom:440_bP~_aP~_dP~_iP~ @atom:440_bP~_aP~_dP~_iP~ 0.200 3.74 pair_coeff @atom:441_bO2_aO2_dO2_iO2 @atom:441_bO2_aO2_dO2_iO2 0.200 3.15 pair_coeff @atom:442_bOS_aOS_dOS_iOS @atom:442_bOS_aOS_dOS_iOS 0.140 2.90 pair_coeff @atom:443_bCT_aCT_dCT_iCT @atom:443_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:444_bHC_aHC_dHC_iHC @atom:444_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:445_bP~_aP~_dP~_iP~ @atom:445_bP~_aP~_dP~_iP~ 0.200 3.74 pair_coeff @atom:446_bO2_aO2_dO2_iO2 @atom:446_bO2_aO2_dO2_iO2 0.200 3.15 pair_coeff @atom:447_bOS_aOS_dOS_iOS @atom:447_bOS_aOS_dOS_iOS 0.140 2.90 pair_coeff @atom:448_bCT_aCT_dCT_iCT @atom:448_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:449_bHC_aHC_dHC_iHC @atom:449_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:450_bP~_aP~_dP~_iP~ @atom:450_bP~_aP~_dP~_iP~ 0.200 3.74 pair_coeff @atom:451_bO2_aO2_dO2_iO2 @atom:451_bO2_aO2_dO2_iO2 0.200 3.15 pair_coeff @atom:452_bOS_aOS_dOS_iOS @atom:452_bOS_aOS_dOS_iOS 0.140 2.90 pair_coeff @atom:453_bCT_aCT_dCT_iCT @atom:453_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:454_bHC_aHC_dHC_iHC @atom:454_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:455_bCT_aCT_dCT_iCT @atom:455_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:456_bHC_aHC_dHC_iHC @atom:456_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:457_bCA_aCA_dCA_iCA @atom:457_bCA_aCA_dCA_iCA 0.068 3.55 pair_coeff @atom:458_bCT_aCT_dCT_iCT @atom:458_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:459_bHC_aHC_dHC_iHC @atom:459_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:460_bCA_aCA_dCA_iCA @atom:460_bCA_aCA_dCA_iCA 0.068 3.55 pair_coeff @atom:461_bCT_aCT_dCT_iCT @atom:461_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:462_bHC_aHC_dHC_iHC @atom:462_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:463_bCA_aCA_dCA_iCA @atom:463_bCA_aCA_dCA_iCA 0.068 3.55 pair_coeff @atom:464_bCT_aCT_dCT_iCT @atom:464_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:465_bC~_aC~_dC~_iC~ @atom:465_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:466_bO~_aO~_dO~_iO~ @atom:466_bO~_aO~_dO~_iO~ 0.140 2.960 pair_coeff @atom:467_bOS_aOS_dOS_iOS @atom:467_bOS_aOS_dOS_iOS 0.120 3.000 pair_coeff @atom:468_bCT_aCT_dCT_iCT @atom:468_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:469_bHC_aHC_dHC_iHC @atom:469_bHC_aHC_dHC_iHC 0.026 2.480 pair_coeff @atom:470_bC~_aC~_dC~_iC~ @atom:470_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:471_bC~_aC~_dC~_iC~ @atom:471_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:472_bCA_aCA_dCA_iCA @atom:472_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:473_bOS_aOS_dOS_iOS @atom:473_bOS_aOS_dOS_iOS 0.170 3.000 pair_coeff @atom:474_bSY_aSY_dSY_iSY @atom:474_bSY_aSY_dSY_iSY 0.25 3.55 pair_coeff @atom:475_bOY_aOY_dOY_iOY @atom:475_bOY_aOY_dOY_iOY 0.17 2.96 pair_coeff @atom:476_bCT_aCT_dCT_iCT @atom:476_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:477_bHC_aHC_dHC_iHC @atom:477_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:478_bN~_aN~_dN~_iN~ @atom:478_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:479_bH~_aH~_dH~_iH~ @atom:479_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:480_bN~_aN~_dN~_iN~ @atom:480_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:481_bH~_aH~_dH~_iH~ @atom:481_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:482_bCT_aCT_dCT_iCT @atom:482_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:483_bHC_aHC_dHC_iHC @atom:483_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:484_bCT_aCT_dCT_iCT @atom:484_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:485_bHC_aHC_dHC_iHC @atom:485_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:486_bCT_aCT_dCT_iCT @atom:486_bCT_aCT_dCT_iCT 0.066 3.50 pair_coeff @atom:487_bHC_aHC_dHC_iHC @atom:487_bHC_aHC_dHC_iHC 0.030 2.50 pair_coeff @atom:488_bCA_aCA_dCA_iCA @atom:488_bCA_aCA_dCA_iCA 0.068 3.55 pair_coeff @atom:489_bCA_aCA_dCA_iCA @atom:489_bCA_aCA_dCA_iCA 0.068 3.55 pair_coeff @atom:490_bCT_aCT_dCT_iCT @atom:490_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:491_bCT_aCT_dCT_iCT @atom:491_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:492_bCT_aCT_dCT_iCT @atom:492_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:493_bSY_aSY_dSY_iSY @atom:493_bSY_aSY_dSY_iSY 0.25 3.55 pair_coeff @atom:494_bOY_aOY_dOY_iOY @atom:494_bOY_aOY_dOY_iOY 0.17 2.96 pair_coeff @atom:495_bSZ_aSZ_dSZ_iSZ @atom:495_bSZ_aSZ_dSZ_iSZ 0.395 3.56 pair_coeff @atom:496_bSZ_aSZ_dSZ_iSZ @atom:496_bSZ_aSZ_dSZ_iSZ 0.395 3.56 pair_coeff @atom:497_bOY_aOY_dOY_iOY @atom:497_bOY_aOY_dOY_iOY 0.280 2.93 pair_coeff @atom:498_bCT_aCT_dCT_iCT @atom:498_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:499_bCT_aCT_dCT_iCT @atom:499_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:500_bCS_aCS_dCS_iCS @atom:500_bCS_aCS_dCS_iCS 0.070 3.550 pair_coeff @atom:501_bCB_aCB_dCB_iCB @atom:501_bCB_aCB_dCB_iCB 0.070 3.550 pair_coeff @atom:502_bCN_aCN_dCN_iCN @atom:502_bCN_aCN_dCN_iCN 0.070 3.550 pair_coeff @atom:503_bNA_aNA_dNA_iNA @atom:503_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:504_bH~_aH~_dH~_iH~ @atom:504_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:505_bCT_aCT_dCT_iCT @atom:505_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:506_bCR_aCR_dCR_iCR @atom:506_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:507_bCV_aCV_dCV_iCV @atom:507_bCV_aCV_dCV_iCV 0.070 3.550 pair_coeff @atom:508_bCW_aCW_dCW_iCW @atom:508_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:509_bCR_aCR_dCR_iCR @atom:509_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:510_bCX_aCX_dCX_iCX @atom:510_bCX_aCX_dCX_iCX 0.070 3.550 pair_coeff @atom:511_bNB_aNB_dNB_iNB @atom:511_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:512_bNA_aNA_dNA_iNA @atom:512_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:513_bH~_aH~_dH~_iH~ @atom:513_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:514_bCW_aCW_dCW_iCW @atom:514_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:515_bCT_aCT_dCT_iCT @atom:515_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:516_bCT_aCT_dCT_iCT @atom:516_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:517_bCM_aCM_dCM_iCM @atom:517_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:518_bCM_aCM_dCM_iCM @atom:518_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:519_bC!_aC!_dC!_iC! @atom:519_bC!_aC!_dC!_iC! 0.068 3.550 pair_coeff @atom:520_bNC_aNC_dNC_iNC @atom:520_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:521_bCA_aCA_dCA_iCA @atom:521_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:522_bCA_aCA_dCA_iCA @atom:522_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:523_bCA_aCA_dCA_iCA @atom:523_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:524_bHA_aHA_dHA_iHA @atom:524_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:525_bHA_aHA_dHA_iHA @atom:525_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:526_bHA_aHA_dHA_iHA @atom:526_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:527_bNC_aNC_dNC_iNC @atom:527_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:528_bCA_aCA_dCA_iCA @atom:528_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:529_bHA_aHA_dHA_iHA @atom:529_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:530_bNC_aNC_dNC_iNC @atom:530_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:531_bCQ_aCQ_dCQ_iCQ @atom:531_bCQ_aCQ_dCQ_iCQ 0.070 3.550 pair_coeff @atom:532_bCA_aCA_dCA_iCA @atom:532_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:533_bCA_aCA_dCA_iCA @atom:533_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:534_bHA_aHA_dHA_iHA @atom:534_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:535_bHA_aHA_dHA_iHA @atom:535_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:536_bHA_aHA_dHA_iHA @atom:536_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:537_bNC_aNC_dNC_iNC @atom:537_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:538_bCA_aCA_dCA_iCA @atom:538_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:539_bCA_aCA_dCA_iCA @atom:539_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:540_bHA_aHA_dHA_iHA @atom:540_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:541_bHA_aHA_dHA_iHA @atom:541_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:542_bNA_aNA_dNA_iNA @atom:542_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:543_bCW_aCW_dCW_iCW @atom:543_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:544_bCS_aCS_dCS_iCS @atom:544_bCS_aCS_dCS_iCS 0.070 3.550 pair_coeff @atom:545_bH~_aH~_dH~_iH~ @atom:545_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:546_bHA_aHA_dHA_iHA @atom:546_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:547_bHA_aHA_dHA_iHA @atom:547_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:548_bNA_aNA_dNA_iNA @atom:548_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:549_bNB_aNB_dNB_iNB @atom:549_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:550_bCU_aCU_dCU_iCU @atom:550_bCU_aCU_dCU_iCU 0.070 3.550 pair_coeff @atom:551_bCS_aCS_dCS_iCS @atom:551_bCS_aCS_dCS_iCS 0.070 3.550 pair_coeff @atom:552_bCW_aCW_dCW_iCW @atom:552_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:553_bH~_aH~_dH~_iH~ @atom:553_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:554_bHA_aHA_dHA_iHA @atom:554_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:555_bHA_aHA_dHA_iHA @atom:555_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:556_bHA_aHA_dHA_iHA @atom:556_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:557_bNA_aNA_dNA_iNA @atom:557_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:558_bCR_aCR_dCR_iCR @atom:558_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:559_bNB_aNB_dNB_iNB @atom:559_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:560_bCV_aCV_dCV_iCV @atom:560_bCV_aCV_dCV_iCV 0.070 3.550 pair_coeff @atom:561_bCW_aCW_dCW_iCW @atom:561_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:562_bH~_aH~_dH~_iH~ @atom:562_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:563_bHA_aHA_dHA_iHA @atom:563_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:564_bHA_aHA_dHA_iHA @atom:564_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:565_bHA_aHA_dHA_iHA @atom:565_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:566_bOA_aOA_dOA_iOA @atom:566_bOA_aOA_dOA_iOA 0.140 2.900 pair_coeff @atom:567_bCW_aCW_dCW_iCW @atom:567_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:568_bCS_aCS_dCS_iCS @atom:568_bCS_aCS_dCS_iCS 0.076 3.550 pair_coeff @atom:569_bHA_aHA_dHA_iHA @atom:569_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:570_bHA_aHA_dHA_iHA @atom:570_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:571_bOS_aOS_dOS_iOS @atom:571_bOS_aOS_dOS_iOS 0.140 2.900 pair_coeff @atom:572_bCR_aCR_dCR_iCR @atom:572_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:573_bNB_aNB_dNB_iNB @atom:573_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:574_bCV_aCV_dCV_iCV @atom:574_bCV_aCV_dCV_iCV 0.070 3.550 pair_coeff @atom:575_bCW_aCW_dCW_iCW @atom:575_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:576_bHA_aHA_dHA_iHA @atom:576_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:577_bHA_aHA_dHA_iHA @atom:577_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:578_bHA_aHA_dHA_iHA @atom:578_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:579_bOS_aOS_dOS_iOS @atom:579_bOS_aOS_dOS_iOS 0.140 2.900 pair_coeff @atom:580_bNB_aNB_dNB_iNB @atom:580_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:581_bCU_aCU_dCU_iCU @atom:581_bCU_aCU_dCU_iCU 0.070 3.550 pair_coeff @atom:582_bCS_aCS_dCS_iCS @atom:582_bCS_aCS_dCS_iCS 0.070 3.550 pair_coeff @atom:583_bCW_aCW_dCW_iCW @atom:583_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:584_bHA_aHA_dHA_iHA @atom:584_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:585_bHA_aHA_dHA_iHA @atom:585_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:586_bHA_aHA_dHA_iHA @atom:586_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:587_bNA_aNA_dNA_iNA @atom:587_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:588_bCW_aCW_dCW_iCW @atom:588_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:589_bCS_aCS_dCS_iCS @atom:589_bCS_aCS_dCS_iCS 0.070 3.550 pair_coeff @atom:590_bCA_aCA_dCA_iCA @atom:590_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:591_bCA_aCA_dCA_iCA @atom:591_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:592_bCA_aCA_dCA_iCA @atom:592_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:593_bCA_aCA_dCA_iCA @atom:593_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:594_bCW_aCW_dCW_iCW @atom:594_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:595_bCS_aCS_dCS_iCS @atom:595_bCS_aCS_dCS_iCS 0.070 3.550 pair_coeff @atom:596_bH~_aH~_dH~_iH~ @atom:596_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:597_bHA_aHA_dHA_iHA @atom:597_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:598_bHA_aHA_dHA_iHA @atom:598_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:599_bHA_aHA_dHA_iHA @atom:599_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:600_bHA_aHA_dHA_iHA @atom:600_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:601_bHA_aHA_dHA_iHA @atom:601_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:602_bHA_aHA_dHA_iHA @atom:602_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:603_bNC_aNC_dNC_iNC @atom:603_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:604_bCA_aCA_dCA_iCA @atom:604_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:605_bCA_aCA_dCA_iCA @atom:605_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:606_bCA_aCA_dCA_iCA @atom:606_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:607_bCA_aCA_dCA_iCA @atom:607_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:608_bCA_aCA_dCA_iCA @atom:608_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:609_bCA_aCA_dCA_iCA @atom:609_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:610_bCA_aCA_dCA_iCA @atom:610_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:611_bCA_aCA_dCA_iCA @atom:611_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:612_bCA_aCA_dCA_iCA @atom:612_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:613_bHA_aHA_dHA_iHA @atom:613_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:614_bHA_aHA_dHA_iHA @atom:614_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:615_bHA_aHA_dHA_iHA @atom:615_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:616_bHA_aHA_dHA_iHA @atom:616_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:617_bHA_aHA_dHA_iHA @atom:617_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:618_bHA_aHA_dHA_iHA @atom:618_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:619_bHA_aHA_dHA_iHA @atom:619_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:620_bNC_aNC_dNC_iNC @atom:620_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:621_bCQ_aCQ_dCQ_iCQ @atom:621_bCQ_aCQ_dCQ_iCQ 0.070 3.550 pair_coeff @atom:622_bNC_aNC_dNC_iNC @atom:622_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:623_bCB_aCB_dCB_iCB @atom:623_bCB_aCB_dCB_iCB 0.070 3.550 pair_coeff @atom:624_bCB_aCB_dCB_iCB @atom:624_bCB_aCB_dCB_iCB 0.070 3.550 pair_coeff @atom:625_bCA_aCA_dCA_iCA @atom:625_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:626_bNB_aNB_dNB_iNB @atom:626_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:627_bCR_aCR_dCR_iCR @atom:627_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:628_bNA_aNA_dNA_iNA @atom:628_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:629_bHA_aHA_dHA_iHA @atom:629_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:630_bHA_aHA_dHA_iHA @atom:630_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:631_bHA_aHA_dHA_iHA @atom:631_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:632_bH~_aH~_dH~_iH~ @atom:632_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:633_bSA_aSA_dSA_iSA @atom:633_bSA_aSA_dSA_iSA 0.355 3.600 pair_coeff @atom:634_bCR_aCR_dCR_iCR @atom:634_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:635_bNB_aNB_dNB_iNB @atom:635_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:636_bCV_aCV_dCV_iCV @atom:636_bCV_aCV_dCV_iCV 0.070 3.550 pair_coeff @atom:637_bCW_aCW_dCW_iCW @atom:637_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:638_bHA_aHA_dHA_iHA @atom:638_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:639_bHA_aHA_dHA_iHA @atom:639_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:640_bHA_aHA_dHA_iHA @atom:640_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:641_bNC_aNC_dNC_iNC @atom:641_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:642_bCQ_aCQ_dCQ_iCQ @atom:642_bCQ_aCQ_dCQ_iCQ 0.070 3.550 pair_coeff @atom:643_bHA_aHA_dHA_iHA @atom:643_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:644_bCA_aCA_dCA_iCA @atom:644_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:645_bCT_aCT_dCT_iCT @atom:645_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:646_bNC_aNC_dNC_iNC @atom:646_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:647_bCA_aCA_dCA_iCA @atom:647_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:648_bCA_aCA_dCA_iCA @atom:648_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:649_bCA_aCA_dCA_iCA @atom:649_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:650_bCA_aCA_dCA_iCA @atom:650_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:651_bCA_aCA_dCA_iCA @atom:651_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:652_bCA_aCA_dCA_iCA @atom:652_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:653_bHA_aHA_dHA_iHA @atom:653_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:654_bHA_aHA_dHA_iHA @atom:654_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:655_bHA_aHA_dHA_iHA @atom:655_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:656_bHA_aHA_dHA_iHA @atom:656_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:657_bNA_aNA_dNA_iNA @atom:657_bNA_aNA_dNA_iNA 0.170 3.250 pair_coeff @atom:658_bCR_aCR_dCR_iCR @atom:658_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:659_bNB_aNB_dNB_iNB @atom:659_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:660_bCV_aCV_dCV_iCV @atom:660_bCV_aCV_dCV_iCV 0.070 3.550 pair_coeff @atom:661_bCW_aCW_dCW_iCW @atom:661_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:662_bCT_aCT_dCT_iCT @atom:662_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:663_bHA_aHA_dHA_iHA @atom:663_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:664_bHA_aHA_dHA_iHA @atom:664_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:665_bHA_aHA_dHA_iHA @atom:665_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:666_bHC_aHC_dHC_iHC @atom:666_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:667_bCT_aCT_dCT_iCT @atom:667_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:668_bCT_aCT_dCT_iCT @atom:668_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:669_bCT_aCT_dCT_iCT @atom:669_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:670_bCT_aCT_dCT_iCT @atom:670_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:671_bCT_aCT_dCT_iCT @atom:671_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:672_bCT_aCT_dCT_iCT @atom:672_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:673_bCT_aCT_dCT_iCT @atom:673_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:674_bCT_aCT_dCT_iCT @atom:674_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:675_bCT_aCT_dCT_iCT @atom:675_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:676_bCT_aCT_dCT_iCT @atom:676_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:677_bCT_aCT_dCT_iCT @atom:677_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:678_bCT_aCT_dCT_iCT @atom:678_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:679_bCT_aCT_dCT_iCT @atom:679_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:680_bCT_aCT_dCT_iCT @atom:680_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:681_bCT_aCT_dCT_iCT @atom:681_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:682_bSH_aSH_dSH_iSH @atom:682_bSH_aSH_dSH_iSH 0.425 3.600 pair_coeff @atom:683_bHS_aHS_dHS_iHS @atom:683_bHS_aHS_dHS_iHS 0.0 0.0 pair_coeff @atom:684_bCA_aCA_dCA_iCA @atom:684_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:685_bC^_aC^_dC^_iC^ @atom:685_bC^_aC^_dC^_iC^ 0.105 3.750 pair_coeff @atom:686_bN^_aN^_dN^_iN^ @atom:686_bN^_aN^_dN^_iN^ 0.170 3.250 pair_coeff @atom:687_bCY_aCY_dCY_iCY @atom:687_bCY_aCY_dCY_iCY 0.066 3.500 pair_coeff @atom:688_bCY_aCY_dCY_iCY @atom:688_bCY_aCY_dCY_iCY 0.066 3.500 pair_coeff @atom:689_bCT_aCT_dCT_iCT @atom:689_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:690_bC!_aC!_dC!_iC! @atom:690_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:691_bC!_aC!_dC!_iC! @atom:691_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:692_bC!_aC!_dC!_iC! @atom:692_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:693_bC!_aC!_dC!_iC! @atom:693_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:694_bC!_aC!_dC!_iC! @atom:694_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:695_bC!_aC!_dC!_iC! @atom:695_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:696_bS~_aS~_dS~_iS~ @atom:696_bS~_aS~_dS~_iS~ 0.355 3.600 pair_coeff @atom:697_bAc_aAc_dAc_iAc @atom:697_bAc_aAc_dAc_iAc 0.054 3.473 pair_coeff @atom:698_bTh_aTh_dTh_iTh @atom:698_bTh_aTh_dTh_iTh 0.050 3.300 pair_coeff @atom:699_bAm_aAm_dAm_iAm @atom:699_bAm_aAm_dAm_iAm 0.050 3.300 pair_coeff @atom:700_bC+_aC+_dC+_iC+ @atom:700_bC+_aC+_dC+_iC+ 0.076 3.550 pair_coeff @atom:701_bCT_aCT_dCT_iCT @atom:701_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:702_bHC_aHC_dHC_iHC @atom:702_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:703_bLa_aLa_dLa_iLa @atom:703_bLa_aLa_dLa_iLa 0.060 3.750 pair_coeff @atom:704_bNd_aNd_dNd_iNd @atom:704_bNd_aNd_dNd_iNd 0.054 3.473 pair_coeff @atom:705_bEu_aEu_dEu_iEu @atom:705_bEu_aEu_dEu_iEu 0.050 3.300 pair_coeff @atom:706_bGd_aGd_dGd_iGd @atom:706_bGd_aGd_dGd_iGd 0.050 3.300 pair_coeff @atom:707_bYb_aYb_dYb_iYb @atom:707_bYb_aYb_dYb_iYb 0.040 2.950 pair_coeff @atom:708_bCM_aCM_dCM_iCM @atom:708_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:709_bCl_aCl_dCl_iCl @atom:709_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:710_bHC_aHC_dHC_iHC @atom:710_bHC_aHC_dHC_iHC 0.030 2.420 pair_coeff @atom:711_bCY_aCY_dCY_iCY @atom:711_bCY_aCY_dCY_iCY 0.088 3.430 pair_coeff @atom:712_bCY_aCY_dCY_iCY @atom:712_bCY_aCY_dCY_iCY 0.088 3.430 pair_coeff @atom:713_bCY_aCY_dCY_iCY @atom:713_bCY_aCY_dCY_iCY 0.088 3.430 pair_coeff @atom:714_bCY_aCY_dCY_iCY @atom:714_bCY_aCY_dCY_iCY 0.077 3.470 pair_coeff @atom:715_bCY_aCY_dCY_iCY @atom:715_bCY_aCY_dCY_iCY 0.077 3.470 pair_coeff @atom:716_bCY_aCY_dCY_iCY @atom:716_bCY_aCY_dCY_iCY 0.077 3.470 pair_coeff @atom:718_bCA_aCA_dCA_iCA @atom:718_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:719_bF~_aF~_dF~_iF~ @atom:719_bF~_aF~_dF~_iF~ 0.061 2.850 pair_coeff @atom:720_bCA_aCA_dCA_iCA @atom:720_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:721_bF~_aF~_dF~_iF~ @atom:721_bF~_aF~_dF~_iF~ 0.061 2.850 pair_coeff @atom:722_bBr_aBr_dBr_iBr @atom:722_bBr_aBr_dBr_iBr 0.470 3.470 pair_coeff @atom:723_bC2_aC2_dC2_iC2 @atom:723_bC2_aC2_dC2_iC2 0.118 3.905 pair_coeff @atom:724_bCA_aCA_dCA_iCA @atom:724_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:725_bCT_aCT_dCT_iCT @atom:725_bCT_aCT_dCT_iCT 0.062 3.250 pair_coeff @atom:726_bF~_aF~_dF~_iF~ @atom:726_bF~_aF~_dF~_iF~ 0.061 2.940 pair_coeff @atom:727_bCA_aCA_dCA_iCA @atom:727_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:728_bF~_aF~_dF~_iF~ @atom:728_bF~_aF~_dF~_iF~ 0.061 2.850 pair_coeff @atom:729_bCA_aCA_dCA_iCA @atom:729_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:730_bBr_aBr_dBr_iBr @atom:730_bBr_aBr_dBr_iBr 0.450 3.470 pair_coeff @atom:731_bCA_aCA_dCA_iCA @atom:731_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:732_bI~_aI~_dI~_iI~ @atom:732_bI~_aI~_dI~_iI~ 0.580 3.800 pair_coeff @atom:733_bCY_aCY_dCY_iCY @atom:733_bCY_aCY_dCY_iCY 0.066 3.500 pair_coeff @atom:734_bSH_aSH_dSH_iSH @atom:734_bSH_aSH_dSH_iSH 0.425 3.600 pair_coeff @atom:735_bCA_aCA_dCA_iCA @atom:735_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:736_bCA_aCA_dCA_iCA @atom:736_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:737_bCA_aCA_dCA_iCA @atom:737_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:738_bCA_aCA_dCA_iCA @atom:738_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:739_bCA_aCA_dCA_iCA @atom:739_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:740_bHA_aHA_dHA_iHA @atom:740_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:741_bHA_aHA_dHA_iHA @atom:741_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:742_bCA_aCA_dCA_iCA @atom:742_bCA_aCA_dCA_iCA 0.050 3.550 pair_coeff @atom:743_bN2_aN2_dN2_iN2 @atom:743_bN2_aN2_dN2_iN2 0.170 3.250 pair_coeff @atom:744_bH~_aH~_dH~_iH~ @atom:744_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:745_bH~_aH~_dH~_iH~ @atom:745_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:746_bHA_aHA_dHA_iHA @atom:746_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:747_bCT_aCT_dCT_iCT @atom:747_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:748_bCT_aCT_dCT_iCT @atom:748_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:749_bNY_aNY_dNY_iNY @atom:749_bNY_aNY_dNY_iNY 0.17 3.25 pair_coeff @atom:750_bNC_aNC_dNC_iNC @atom:750_bNC_aNC_dNC_iNC 0.17 3.25 pair_coeff @atom:751_bNY_aNY_dNY_iNY @atom:751_bNY_aNY_dNY_iNY 0.17 3.25 pair_coeff @atom:752_bCA_aCA_dCA_iCA @atom:752_bCA_aCA_dCA_iCA 0.050 3.550 pair_coeff @atom:753_bNZ_aNZ_dNZ_iNZ @atom:753_bNZ_aNZ_dNZ_iNZ 0.170 3.200 pair_coeff @atom:754_bCZ_aCZ_dCZ_iCZ @atom:754_bCZ_aCZ_dCZ_iCZ 0.066 3.300 pair_coeff @atom:755_bCT_aCT_dCT_iCT @atom:755_bCT_aCT_dCT_iCT 0.066 3.300 pair_coeff @atom:756_bCT_aCT_dCT_iCT @atom:756_bCT_aCT_dCT_iCT 0.066 3.300 pair_coeff @atom:757_bCT_aCT_dCT_iCT @atom:757_bCT_aCT_dCT_iCT 0.066 3.300 pair_coeff @atom:758_bCT_aCT_dCT_iCT @atom:758_bCT_aCT_dCT_iCT 0.066 3.300 pair_coeff @atom:759_bHC_aHC_dHC_iHC @atom:759_bHC_aHC_dHC_iHC 0.015 2.500 pair_coeff @atom:760_bNO_aNO_dNO_iNO @atom:760_bNO_aNO_dNO_iNO 0.12 3.25 pair_coeff @atom:761_bON_aON_dON_iON @atom:761_bON_aON_dON_iON 0.17 2.96 pair_coeff @atom:762_bCT_aCT_dCT_iCT @atom:762_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:763_bHC_aHC_dHC_iHC @atom:763_bHC_aHC_dHC_iHC 0.015 2.500 pair_coeff @atom:764_bCT_aCT_dCT_iCT @atom:764_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:765_bCT_aCT_dCT_iCT @atom:765_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:766_bCT_aCT_dCT_iCT @atom:766_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:767_bNO_aNO_dNO_iNO @atom:767_bNO_aNO_dNO_iNO 0.12 3.25 pair_coeff @atom:768_bCA_aCA_dCA_iCA @atom:768_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:769_bCT_aCT_dCT_iCT @atom:769_bCT_aCT_dCT_iCT 0.066 3.300 pair_coeff @atom:770_bNC_aNC_dNC_iNC @atom:770_bNC_aNC_dNC_iNC 0.170 3.250 pair_coeff @atom:771_bO~_aO~_dO~_iO~ @atom:771_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:772_bC~_aC~_dC~_iC~ @atom:772_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:773_bOS_aOS_dOS_iOS @atom:773_bOS_aOS_dOS_iOS 0.170 3.000 pair_coeff @atom:774_bCT_aCT_dCT_iCT @atom:774_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:775_bCT_aCT_dCT_iCT @atom:775_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:776_bCT_aCT_dCT_iCT @atom:776_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:777_bHC_aHC_dHC_iHC @atom:777_bHC_aHC_dHC_iHC 0.015 2.420 pair_coeff @atom:778_bHC_aHC_dHC_iHC @atom:778_bHC_aHC_dHC_iHC 0.015 2.420 pair_coeff @atom:779_bHC_aHC_dHC_iHC @atom:779_bHC_aHC_dHC_iHC 0.015 2.420 pair_coeff @atom:780_bOS_aOS_dOS_iOS @atom:780_bOS_aOS_dOS_iOS 0.140 2.90 pair_coeff @atom:781_bP+_aP+_dP+_iP+ @atom:781_bP+_aP+_dP+_iP+ 0.200 3.740 pair_coeff @atom:782_bCT_aCT_dCT_iCT @atom:782_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:783_bCT_aCT_dCT_iCT @atom:783_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:784_bHC_aHC_dHC_iHC @atom:784_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:785_bP~_aP~_dP~_iP~ @atom:785_bP~_aP~_dP~_iP~ 0.200 3.740 pair_coeff @atom:786_bF~_aF~_dF~_iF~ @atom:786_bF~_aF~_dF~_iF~ 0.061 3.1181 pair_coeff @atom:787_bN~_aN~_dN~_iN~ @atom:787_bN~_aN~_dN~_iN~ 0.170 3.150 pair_coeff @atom:788_bO~_aO~_dO~_iO~ @atom:788_bO~_aO~_dO~_iO~ 0.210 2.860 pair_coeff @atom:789_bCT_aCT_dCT_iCT @atom:789_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:790_bCA_aCA_dCA_iCA @atom:790_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:791_bCF_aCF_dCF_iCF @atom:791_bCF_aCF_dCF_iCF 0.062 3.250 pair_coeff @atom:792_bF~_aF~_dF~_iF~ @atom:792_bF~_aF~_dF~_iF~ 0.061 2.940 pair_coeff @atom:793_bCA_aCA_dCA_iCA @atom:793_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:794_bHC_aHC_dHC_iHC @atom:794_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:798_bCT_aCT_dCT_iCT @atom:798_bCT_aCT_dCT_iCT 0.060 3.570 pair_coeff @atom:799_bHC_aHC_dHC_iHC @atom:799_bHC_aHC_dHC_iHC 0.026 2.480 pair_coeff @atom:900_bNT_aNT_dNT_iNT @atom:900_bNT_aNT_dNT_iNT 0.170 3.300 pair_coeff @atom:901_bNT_aNT_dNT_iNT @atom:901_bNT_aNT_dNT_iNT 0.170 3.300 pair_coeff @atom:902_bNT_aNT_dNT_iNT @atom:902_bNT_aNT_dNT_iNT 0.170 3.300 pair_coeff @atom:903_bCT_aCT_dCT_iCT @atom:903_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:904_bCT_aCT_dCT_iCT @atom:904_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:905_bCT_aCT_dCT_iCT @atom:905_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:906_bCT_aCT_dCT_iCT @atom:906_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:907_bCT_aCT_dCT_iCT @atom:907_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:908_bCT_aCT_dCT_iCT @atom:908_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:909_bH~_aH~_dH~_iH~ @atom:909_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:910_bH~_aH~_dH~_iH~ @atom:910_bH~_aH~_dH~_iH~ 0.0 0.0 pair_coeff @atom:911_bHC_aHC_dHC_iHC @atom:911_bHC_aHC_dHC_iHC 0.015 2.500 pair_coeff @atom:912_bCT_aCT_dCT_iCT @atom:912_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:913_bCT_aCT_dCT_iCT @atom:913_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:914_bCT_aCT_dCT_iCT @atom:914_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:915_bCT_aCT_dCT_iCT @atom:915_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:916_bCA_aCA_dCA_iCA @atom:916_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:917_bCA_aCA_dCA_iCA @atom:917_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:918_bCA_aCA_dCA_iCA @atom:918_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:919_bCT_aCT_dCT_iCT @atom:919_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:920_bCT_aCT_dCT_iCT @atom:920_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:921_bCT_aCT_dCT_iCT @atom:921_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:922_bCT_aCT_dCT_iCT @atom:922_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:923_bCT_aCT_dCT_iCT @atom:923_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:924_bCT_aCT_dCT_iCT @atom:924_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:925_bCZ_aCZ_dCZ_iCZ @atom:925_bCZ_aCZ_dCZ_iCZ 0.110 3.500 pair_coeff @atom:926_bHC_aHC_dHC_iHC @atom:926_bHC_aHC_dHC_iHC 0.015 2.420 pair_coeff @atom:927_bCT_aCT_dCT_iCT @atom:927_bCT_aCT_dCT_iCT 0.066 3.550 pair_coeff @atom:928_bCT_aCT_dCT_iCT @atom:928_bCT_aCT_dCT_iCT 0.066 3.510 pair_coeff @atom:929_bCT_aCT_dCT_iCT @atom:929_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:930_bCT_aCT_dCT_iCT @atom:930_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:931_bCO_aCO_dCO_iCO @atom:931_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:932_bCO_aCO_dCO_iCO @atom:932_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:933_bCO_aCO_dCO_iCO @atom:933_bCO_aCO_dCO_iCO 0.066 3.500 pair_coeff @atom:934_bOH_aOH_dOH_iOH @atom:934_bOH_aOH_dOH_iOH 0.170 3.120 pair_coeff @atom:935_bHO_aHO_dHO_iHO @atom:935_bHO_aHO_dHO_iHO 0.0 0.0 pair_coeff @atom:936_bN§_aN§_dN§_iN§ @atom:936_bN§_aN§_dN§_iN§ 0.17 3.25 pair_coeff @atom:937_bN§_aN§_dN§_iN§ @atom:937_bN§_aN§_dN§_iN§ 0.17 3.25 pair_coeff @atom:938_bN§_aN§_dN§_iN§ @atom:938_bN§_aN§_dN§_iN§ 0.17 3.25 pair_coeff @atom:939_bCZ_aCZ_dCZ_iCZ @atom:939_bCZ_aCZ_dCZ_iCZ 0.210 3.300 pair_coeff @atom:940_bN3_aN3_dN3_iN3 @atom:940_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:941_bH3_aH3_dH3_iH3 @atom:941_bH3_aH3_dH3_iH3 0.0 0.0 pair_coeff @atom:942_bCT_aCT_dCT_iCT @atom:942_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:943_bCT_aCT_dCT_iCT @atom:943_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:944_bCT_aCT_dCT_iCT @atom:944_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:945_bCT_aCT_dCT_iCT @atom:945_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:946_bCW_aCW_dCW_iCW @atom:946_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:947_bCS_aCS_dCS_iCS @atom:947_bCS_aCS_dCS_iCS 0.076 3.550 pair_coeff @atom:948_bC!_aC!_dC!_iC! @atom:948_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:949_bC!_aC!_dC!_iC! @atom:949_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:950_bHC_aHC_dHC_iHC @atom:950_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:951_bCT_aCT_dCT_iCT @atom:951_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:952_bC~_aC~_dC~_iC~ @atom:952_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:953_bN3_aN3_dN3_iN3 @atom:953_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:954_bO2_aO2_dO2_iO2 @atom:954_bO2_aO2_dO2_iO2 0.210 2.960 pair_coeff @atom:955_bH3_aH3_dH3_iH3 @atom:955_bH3_aH3_dH3_iH3 0.0 0.0 pair_coeff @atom:956_bF~_aF~_dF~_iF~ @atom:956_bF~_aF~_dF~_iF~ 0.061 2.940 pair_coeff @atom:957_bCT_aCT_dCT_iCT @atom:957_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:958_bHC_aHC_dHC_iHC @atom:958_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:959_bCT_aCT_dCT_iCT @atom:959_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:960_bCT_aCT_dCT_iCT @atom:960_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:961_bCF_aCF_dCF_iCF @atom:961_bCF_aCF_dCF_iCF 0.066 3.500 pair_coeff @atom:962_bCF_aCF_dCF_iCF @atom:962_bCF_aCF_dCF_iCF 0.066 3.500 pair_coeff @atom:963_bCF_aCF_dCF_iCF @atom:963_bCF_aCF_dCF_iCF 0.066 3.500 pair_coeff @atom:964_bCF_aCF_dCF_iCF @atom:964_bCF_aCF_dCF_iCF 0.097 3.500 pair_coeff @atom:965_bF~_aF~_dF~_iF~ @atom:965_bF~_aF~_dF~_iF~ 0.053 2.950 pair_coeff @atom:966_bCT_aCT_dCT_iCT @atom:966_bCT_aCT_dCT_iCT 0.062 3.250 pair_coeff @atom:967_bHC_aHC_dHC_iHC @atom:967_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:968_bCT_aCT_dCT_iCT @atom:968_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:969_bCT_aCT_dCT_iCT @atom:969_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:970_bCl_aCl_dCl_iCl @atom:970_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:971_bCT_aCT_dCT_iCT @atom:971_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:972_bHC_aHC_dHC_iHC @atom:972_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:973_bCT_aCT_dCT_iCT @atom:973_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:974_bCT_aCT_dCT_iCT @atom:974_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:975_bBr_aBr_dBr_iBr @atom:975_bBr_aBr_dBr_iBr 0.470 3.470 pair_coeff @atom:976_bCT_aCT_dCT_iCT @atom:976_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:977_bHC_aHC_dHC_iHC @atom:977_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:978_bCT_aCT_dCT_iCT @atom:978_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:979_bCT_aCT_dCT_iCT @atom:979_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:980_bF~_aF~_dF~_iF~ @atom:980_bF~_aF~_dF~_iF~ 0.061 2.940 pair_coeff @atom:981_bCl_aCl_dCl_iCl @atom:981_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:982_bBr_aBr_dBr_iBr @atom:982_bBr_aBr_dBr_iBr 0.470 3.470 pair_coeff @atom:983_bCA_aCA_dCA_iCA @atom:983_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:984_bOS_aOS_dOS_iOS @atom:984_bOS_aOS_dOS_iOS 0.140 2.900 pair_coeff @atom:985_bCT_aCT_dCT_iCT @atom:985_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:986_bF~_aF~_dF~_iF~ @atom:986_bF~_aF~_dF~_iF~ 0.060 2.900 pair_coeff @atom:987_bN~_aN~_dN~_iN~ @atom:987_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:988_bCA_aCA_dCA_iCA @atom:988_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:989_bCT_aCT_dCT_iCT @atom:989_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:990_bC~_aC~_dC~_iC~ @atom:990_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:991_bC~_aC~_dC~_iC~ @atom:991_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:992_bO~_aO~_dO~_iO~ @atom:992_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:993_bN~_aN~_dN~_iN~ @atom:993_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:994_bH~_aH~_dH~_iH~ @atom:994_bH~_aH~_dH~_iH~ 0.000 0.000 pair_coeff @atom:995_bOH_aOH_dOH_iOH @atom:995_bOH_aOH_dOH_iOH 0.170 3.120 pair_coeff @atom:996_bHO_aHO_dHO_iHO @atom:996_bHO_aHO_dHO_iHO 0.000 0.000 pair_coeff @atom:997_bCT_aCT_dCT_iCT @atom:997_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:998_bCT_aCT_dCT_iCT @atom:998_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1000_bC!_aC!_dC!_iC! @atom:1000_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:1001_bC!_aC!_dC!_iC! @atom:1001_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:1002_bC!_aC!_dC!_iC! @atom:1002_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:1003_bC!_aC!_dC!_iC! @atom:1003_bC!_aC!_dC!_iC! 0.070 3.550 pair_coeff @atom:1004_bCA_aCA_dCA_iCA @atom:1004_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1005_bZn_aZn_dZn_iZn @atom:1005_bZn_aZn_dZn_iZn 0.0125 1.960 pair_coeff @atom:1006_bXC_aXC_dXC_iXC @atom:1006_bXC_aXC_dXC_iXC 0.0 0.0 pair_coeff @atom:1007_bXB_aXB_dXB_iXB @atom:1007_bXB_aXB_dXB_iXB 0.0 0.0 pair_coeff @atom:1008_bXI_aXI_dXI_iXI @atom:1008_bXI_aXI_dXI_iXI 0.0 0.0 pair_coeff @atom:1009_bCA_aCA_dCA_iCA @atom:1009_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1010_bCl_aCl_dCl_iCl @atom:1010_bCl_aCl_dCl_iCl 0.300 3.400 pair_coeff @atom:1011_bCT_aCT_dCT_iCT @atom:1011_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1012_bCT_aCT_dCT_iCT @atom:1012_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1013_bCT_aCT_dCT_iCT @atom:1013_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1014_bI~_aI~_dI~_iI~ @atom:1014_bI~_aI~_dI~_iI~ 0.600 3.750 pair_coeff @atom:1015_bHC_aHC_dHC_iHC @atom:1015_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:1016_bCA_aCA_dCA_iCA @atom:1016_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1017_bBr_aBr_dBr_iBr @atom:1017_bBr_aBr_dBr_iBr 0.470 3.470 pair_coeff @atom:1018_bCA_aCA_dCA_iCA @atom:1018_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1019_bI~_aI~_dI~_iI~ @atom:1019_bI~_aI~_dI~_iI~ 0.600 3.750 pair_coeff @atom:1021_bN~_aN~_dN~_iN~ @atom:1021_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:1022_bCA_aCA_dCA_iCA @atom:1022_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1025_bO^_aO^_dO^_iO^ @atom:1025_bO^_aO^_dO^_iO^ 0.140 2.900 pair_coeff @atom:1026_bCY_aCY_dCY_iCY @atom:1026_bCY_aCY_dCY_iCY 0.066 3.500 pair_coeff @atom:1027_bCY_aCY_dCY_iCY @atom:1027_bCY_aCY_dCY_iCY 0.066 3.500 pair_coeff @atom:1028_bCY_aCY_dCY_iCY @atom:1028_bCY_aCY_dCY_iCY 0.066 3.500 pair_coeff @atom:1029_bHC_aHC_dHC_iHC @atom:1029_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:1032_bCA_aCA_dCA_iCA @atom:1032_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1033_bN~_aN~_dN~_iN~ @atom:1033_bN~_aN~_dN~_iN~ 0.170 3.250 pair_coeff @atom:1034_bCA_aCA_dCA_iCA @atom:1034_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1035_bC~_aC~_dC~_iC~ @atom:1035_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:1036_bO~_aO~_dO~_iO~ @atom:1036_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:1037_bNM_aNM_dNM_iNM @atom:1037_bNM_aNM_dNM_iNM 0.170 3.250 pair_coeff @atom:1038_bCT_aCT_dCT_iCT @atom:1038_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1039_bCT_aCT_dCT_iCT @atom:1039_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1040_bCT_aCT_dCT_iCT @atom:1040_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1041_bCT_aCT_dCT_iCT @atom:1041_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1042_bHC_aHC_dHC_iHC @atom:1042_bHC_aHC_dHC_iHC 0.015 2.420 pair_coeff @atom:1043_bC~_aC~_dC~_iC~ @atom:1043_bC~_aC~_dC~_iC~ 0.105 3.750 pair_coeff @atom:1044_bO~_aO~_dO~_iO~ @atom:1044_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:1045_bHC_aHC_dHC_iHC @atom:1045_bHC_aHC_dHC_iHC 0.015 2.420 pair_coeff @atom:1049_bCT_aCT_dCT_iCT @atom:1049_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1050_bCT_aCT_dCT_iCT @atom:1050_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1051_bCT_aCT_dCT_iCT @atom:1051_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1052_bCT_aCT_dCT_iCT @atom:1052_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1053_bCT_aCT_dCT_iCT @atom:1053_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1054_bCT_aCT_dCT_iCT @atom:1054_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1055_bCT_aCT_dCT_iCT @atom:1055_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1056_bCT_aCT_dCT_iCT @atom:1056_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1057_bCT_aCT_dCT_iCT @atom:1057_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1058_bCT_aCT_dCT_iCT @atom:1058_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1060_bSi_aSi_dSi_iSi @atom:1060_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1061_bSi_aSi_dSi_iSi @atom:1061_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1062_bSi_aSi_dSi_iSi @atom:1062_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1063_bSi_aSi_dSi_iSi @atom:1063_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1064_bH~_aH~_dH~_iH~ @atom:1064_bH~_aH~_dH~_iH~ 0.03 2.50 pair_coeff @atom:1065_bCT_aCT_dCT_iCT @atom:1065_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1066_bCT_aCT_dCT_iCT @atom:1066_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1067_bCT_aCT_dCT_iCT @atom:1067_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1068_bCT_aCT_dCT_iCT @atom:1068_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1069_bCA_aCA_dCA_iCA @atom:1069_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:1070_bSi_aSi_dSi_iSi @atom:1070_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1071_bSi_aSi_dSi_iSi @atom:1071_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1072_bSi_aSi_dSi_iSi @atom:1072_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1073_bOH_aOH_dOH_iOH @atom:1073_bOH_aOH_dOH_iOH 0.17 3.12 pair_coeff @atom:1074_bHO_aHO_dHO_iHO @atom:1074_bHO_aHO_dHO_iHO 0.00 0.00 pair_coeff @atom:1075_bSi_aSi_dSi_iSi @atom:1075_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1076_bSi_aSi_dSi_iSi @atom:1076_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1077_bSi_aSi_dSi_iSi @atom:1077_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1078_bOS_aOS_dOS_iOS @atom:1078_bOS_aOS_dOS_iOS 0.14 2.90 pair_coeff @atom:1079_bSi_aSi_dSi_iSi @atom:1079_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1080_bSi_aSi_dSi_iSi @atom:1080_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1081_bSi_aSi_dSi_iSi @atom:1081_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1082_bSi_aSi_dSi_iSi @atom:1082_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1083_bSi_aSi_dSi_iSi @atom:1083_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1084_bSi_aSi_dSi_iSi @atom:1084_bSi_aSi_dSi_iSi 0.10 4.00 pair_coeff @atom:1096_bCA_aCA_dCA_iCA @atom:1096_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:1097_bHA_aHA_dHA_iHA @atom:1097_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:1098_bCA_aCA_dCA_iCA @atom:1098_bCA_aCA_dCA_iCA 0.070 3.550 pair_coeff @atom:1099_bHA_aHA_dHA_iHA @atom:1099_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:1100_bF~_aF~_dF~_iF~ @atom:1100_bF~_aF~_dF~_iF~ 0.72000 3.08 pair_coeff @atom:1101_bCl_aCl_dCl_iCl @atom:1101_bCl_aCl_dCl_iCl 0.11779 4.18 pair_coeff @atom:1102_bBr_aBr_dBr_iBr @atom:1102_bBr_aBr_dBr_iBr 0.09000 4.51 pair_coeff @atom:1103_bI~_aI~_dI~_iI~ @atom:1103_bI~_aI~_dI~_iI~ 0.07000 5.15 pair_coeff @atom:1106_bLi_aLi_dLi_iLi @atom:1106_bLi_aLi_dLi_iLi 0.018279 2.70 pair_coeff @atom:1107_bNa_aNa_dNa_iNa @atom:1107_bNa_aNa_dNa_iNa 0.002772 3.35 pair_coeff @atom:1108_bK~_aK~_dK~_iK~ @atom:1108_bK~_aK~_dK~_iK~ 0.000328 4.06 pair_coeff @atom:1109_bRb_aRb_dRb_iRb @atom:1109_bRb_aRb_dRb_iRb 0.000171 4.32 pair_coeff @atom:1110_bCs_aCs_dCs_iCs @atom:1110_bCs_aCs_dCs_iCs 0.000081 4.82 pair_coeff @atom:1111_bMg_aMg_dMg_iMg @atom:1111_bMg_aMg_dMg_iMg 0.875044 2.91 pair_coeff @atom:1112_bCa_aCa_dCa_iCa @atom:1112_bCa_aCa_dCa_iCa 0.449657 3.47 pair_coeff @atom:1113_bSr_aSr_dSr_iSr @atom:1113_bSr_aSr_dSr_iSr 0.118226 3.82 pair_coeff @atom:1114_bBa_aBa_dBa_iBa @atom:1114_bBa_aBa_dBa_iBa 0.047096 4.18 pair_coeff @atom:1120_bCT_aCT_dCT_iCT @atom:1120_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1121_bCT_aCT_dCT_iCT @atom:1121_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1122_bCT_aCT_dCT_iCT @atom:1122_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1123_bCT_aCT_dCT_iCT @atom:1123_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1124_bHC_aHC_dHC_iHC @atom:1124_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:1125_bN3_aN3_dN3_iN3 @atom:1125_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:1126_bCA_aCA_dCA_iCA @atom:1126_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1127_bN3_aN3_dN3_iN3 @atom:1127_bN3_aN3_dN3_iN3 0.290 3.480 pair_coeff @atom:1128_bCA_aCA_dCA_iCA @atom:1128_bCA_aCA_dCA_iCA 0.068 3.550 pair_coeff @atom:1151_bC|_aC|_dC|_iC| @atom:1151_bC|_aC|_dC|_iC| 0.076 3.550 pair_coeff @atom:1152_bC|_aC|_dC|_iC| @atom:1152_bC|_aC|_dC|_iC| 0.076 3.550 pair_coeff @atom:1153_bHC_aHC_dHC_iHC @atom:1153_bHC_aHC_dHC_iHC 0.030 2.420 pair_coeff @atom:1154_bCM_aCM_dCM_iCM @atom:1154_bCM_aCM_dCM_iCM 0.086 3.300 pair_coeff @atom:1155_bCM_aCM_dCM_iCM @atom:1155_bCM_aCM_dCM_iCM 0.086 3.300 pair_coeff @atom:1156_bCM_aCM_dCM_iCM @atom:1156_bCM_aCM_dCM_iCM 0.086 3.300 pair_coeff @atom:1157_bC°_aC°_dC°_iC° @atom:1157_bC°_aC°_dC°_iC° 0.086 3.300 pair_coeff @atom:1158_bC°_aC°_dC°_iC° @atom:1158_bC°_aC°_dC°_iC° 0.086 3.300 pair_coeff @atom:1159_bO~_aO~_dO~_iO~ @atom:1159_bO~_aO~_dO~_iO~ 0.210 2.960 pair_coeff @atom:1160_bC°_aC°_dC°_iC° @atom:1160_bC°_aC°_dC°_iC° 0.06762 2.620 pair_coeff @atom:1161_bO~_aO~_dO~_iO~ @atom:1161_bO~_aO~_dO~_iO~ 0.188814 2.930 pair_coeff @atom:1200_bCT_aCT_dCT_iCT @atom:1200_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1233_bSA_aSA_dSA_iSA @atom:1233_bSA_aSA_dSA_iSA 0.355 3.600 pair_coeff @atom:1234_bCR_aCR_dCR_iCR @atom:1234_bCR_aCR_dCR_iCR 0.070 3.550 pair_coeff @atom:1235_bNB_aNB_dNB_iNB @atom:1235_bNB_aNB_dNB_iNB 0.170 3.250 pair_coeff @atom:1236_bCV_aCV_dCV_iCV @atom:1236_bCV_aCV_dCV_iCV 0.070 3.550 pair_coeff @atom:1237_bCW_aCW_dCW_iCW @atom:1237_bCW_aCW_dCW_iCW 0.070 3.550 pair_coeff @atom:1239_bHA_aHA_dHA_iHA @atom:1239_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:1240_bHA_aHA_dHA_iHA @atom:1240_bHA_aHA_dHA_iHA 0.030 2.420 pair_coeff @atom:1260_bCT_aCT_dCT_iCT @atom:1260_bCT_aCT_dCT_iCT 0.066 3.500 pair_coeff @atom:1261_bCT_aCT_dCT_iCT @atom:1261_bCT_aCT_dCT_iCT 0.062 3.250 pair_coeff @atom:1262_bOH_aOH_dOH_iOH @atom:1262_bOH_aOH_dOH_iOH 0.170 3.070 pair_coeff @atom:1263_bHO_aHO_dHO_iHO @atom:1263_bHO_aHO_dHO_iHO 0.000 0.00 pair_coeff @atom:1264_bF~_aF~_dF~_iF~ @atom:1264_bF~_aF~_dF~_iF~ 0.061 2.940 pair_coeff @atom:1265_bHC_aHC_dHC_iHC @atom:1265_bHC_aHC_dHC_iHC 0.030 2.500 pair_coeff @atom:1268_bCY_aCY_dCY_iCY @atom:1268_bCY_aCY_dCY_iCY 0.088 3.430 pair_coeff @atom:1269_bCM_aCM_dCM_iCM @atom:1269_bCM_aCM_dCM_iCM 0.076 3.550 pair_coeff @atom:1270_bCY_aCY_dCY_iCY @atom:1270_bCY_aCY_dCY_iCY 0.088 3.430 pair_coeff @atom:1271_bCZ_aCZ_dCZ_iCZ @atom:1271_bCZ_aCZ_dCZ_iCZ 0.110 3.500 pair_coeff @atom:9999_btipO_atipO_dtipO_itipO @atom:9999_btipO_atipO_dtipO_itipO 0.102 3.188 pair_coeff @atom:9998_btipH_atipH_dtipH_itipH @atom:9998_btipH_atipH_dtipH_itipH 0.0 0.0 pair_coeff @atom:9997_btipO_atipO_dtipO_itipO @atom:9997_btipO_atipO_dtipO_itipO 0.16275 3.16435 pair_coeff @atom:9996_btipH_atipH_dtipH_itipH @atom:9996_btipH_atipH_dtipH_itipH 0.0 0.0 pair_coeff @atom:9995_btipM_atipM_dtipM_itipM @atom:9995_btipM_atipM_dtipM_itipM 0.0 1.0 pair_coeff @atom:9994_btipO_atipO_dtipO_itipO @atom:9994_btipO_atipO_dtipO_itipO 0.1780 3.0970 pair_coeff @atom:9993_btipH_atipH_dtipH_itipH @atom:9993_btipH_atipH_dtipH_itipH 0.0 1.0 pair_coeff @atom:9992_btipL_atipL_dtipL_itipL @atom:9992_btipL_atipL_dtipL_itipL 0.0 1.0 pair_coeff @atom:9991_bspcO_aspcO_dspcO_ispcO @atom:9991_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 pair_coeff @atom:9989_bspcO_aspcO_dspcO_ispcO @atom:9989_bspcO_aspcO_dspcO_ispcO 0.1553 3.166 pair_coeff @atom:9990_bspcH_aspcH_dspcH_ispcH @atom:9990_bspcH_aspcH_dspcH_ispcH 0.0 0.0 pair_coeff @atom:9988_bspcH_aspcH_dspcH_ispcH @atom:9988_bspcH_aspcH_dspcH_ispcH 0.0 0.0 pair_coeff @atom:9987_bopcO_aopcO_dopcO_iopcO @atom:9987_bopcO_aopcO_dopcO_iopcO 0.21280 3.166552 pair_coeff @atom:9986_bopcH_aopcH_dopcH_iopcH @atom:9986_bopcH_aopcH_dopcH_iopcH 0.0 0.0 pair_coeff @atom:9985_bopcE_aopcE_dopcE_iopcE @atom:9985_bopcE_aopcE_dopcE_iopcE 0.0 1.781797 } # (end of pair_coeffs) # NOTE: all bonded interaction name can't have '*' or '?' characters, so in each # bonded sections such characters will be replaced with another character # that, at the time of writing, is not used for atom types (* -> £, ? -> €). # ------- Bond Interactions: ------- # https://docs.lammps.org/bond_harmonic.html # Syntax: # bond_coeff BondTypeName parameters... write_once("In Settings") { bond_coeff @bond:C£_C2 317. 1.495 # TRP(OL) bond_coeff @bond:C£_CB 388. 1.459 # TRP bond_coeff @bond:C£_CC 546. 1.352 # TRP bond_coeff @bond:C£_CG 546. 1.352 # TRP bond_coeff @bond:C£_CT 317. 1.495 # TRP(OL) bond_coeff @bond:C£_CW 546. 1.352 # TRP bond_coeff @bond:C£_HC 340. 1.08 # bond_coeff @bond:B~_OS 320. 1.486 # wlj temp borate B3LYP bond_coeff @bond:C!_C! 385. 1.460 # wlj bond_coeff @bond:C!_C= 385. 1.38 # MKD MP2(full)/6-311G(d,p) bond_coeff @bond:C!_CM 385. 1.460 # wlj bond_coeff @bond:C!_CR 385. 1.460 # wlj bond_coeff @bond:C!_CS 385. 1.460 # wlj bond_coeff @bond:C!_CU 385. 1.460 # wlj bond_coeff @bond:C!_CV 385. 1.460 # wlj bond_coeff @bond:C!_CW 385. 1.460 # wlj bond_coeff @bond:C!_C~ 385. 1.460 # wlj bond_coeff @bond:C!_NA 427. 1.381 # MKD changed from 1.440 to 1.381 bond_coeff @bond:C!_NC 483. 1.339 # wlj bond_coeff @bond:C!_NE 385. 1.42 # bond_coeff @bond:C+_HC 532.8 1.084 # wlj - " bond_coeff @bond:C2_C2 260. 1.526 # AA(OL) bond_coeff @bond:C2_C3 260. 1.526 # ILE(OL) bond_coeff @bond:C2_CA 317. 1.51 # PHE,TYR bond_coeff @bond:C2_CC 317. 1.504 # HIS bond_coeff @bond:C2_CD 317. 1.51 # PHE,TYR bond_coeff @bond:C2_CH 260. 1.526 # AA,SUG bond_coeff @bond:C2_F~ 367. 1.38 # wlj bond_coeff @bond:C2_N2 337. 1.463 # ARG(OL) bond_coeff @bond:C2_N3 367. 1.471 # LYS(OL) bond_coeff @bond:C2_NT 382. 1.448 # JACS 112, 8314 (90) bond_coeff @bond:C2_N~ 337. 1.449 # GLY(OL) bond_coeff @bond:C2_OH 386. 1.425 # SUG(OL),SER bond_coeff @bond:C2_OS 320. 1.425 # SUG(OL) bond_coeff @bond:C2_SH 222. 1.81 # CYS(OL) bond_coeff @bond:C2_S~ 222. 1.81 # CYX(OL) bond_coeff @bond:C3_C3 260. 1.526 # Ethane bond_coeff @bond:C3_CH 260. 1.526 # ALA bond_coeff @bond:C3_CM 317. 1.51 # THY(use std C-C) bond_coeff @bond:C3_N2 337. 1.463 # ARG(OL) bond_coeff @bond:C3_N3 367. 1.471 # bond_coeff @bond:C3_NT 382. 1.448 # " bond_coeff @bond:C3_N~ 337. 1.449 # est bond_coeff @bond:C3_N§ 337. 1.475 # 9 methyl bases bond_coeff @bond:C3_OH 386. 1.425 # SUG(OL),SER bond_coeff @bond:C3_OS 320. 1.425 # DMP bond_coeff @bond:C3_SH 222. 1.81 # CYS(OL) bond_coeff @bond:C3_S~ 222. 1.81 # MET(OL) bond_coeff @bond:C7_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C7_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C7_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C7_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C7_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C8_C2 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C8_C3 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C8_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C8_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C8_CH 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C8_CT 317. 1.50 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C9_C7 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C9_C8 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C9_C9 530. 1.34 # OPLS hydrocarbons ff (jtr 5-14-91) bond_coeff @bond:C=_C= 385. 1.460 # wlj 1,3-diene 3/97 bond_coeff @bond:C=_CT 317. 1.51 # wlj bond_coeff @bond:C=_CZ 400. 1.426 # wlj 9/06 bond_coeff @bond:C=_C~ 385. 1.460 # wlj acrolein bond_coeff @bond:C=_HA 340. 1.08 # wlj bond_coeff @bond:C=_HC 340. 1.08 # wlj bond_coeff @bond:C=_N2 481. 1.340 # wlj bond_coeff @bond:C=_N= 415. 1.428 # wlj azadiene 9/02 bond_coeff @bond:C=_NC 457. 1.290 # imine bond_coeff @bond:C=_N~ 481. 1.340 # wlj bond_coeff @bond:CA_Br 300. 1.87 # wlj bond_coeff @bond:CA_C! 469. 1.40 # bond_coeff @bond:CA_C= 427. 1.433 # bond_coeff @bond:CA_CA 469. 1.40 # TRP,TYR,PHE bond_coeff @bond:CA_CB 469. 1.404 # ADE bond_coeff @bond:CA_CC 469. 1.40 # TRP bond_coeff @bond:CA_CD 469. 1.40 # PHE,TYR bond_coeff @bond:CA_CJ 427. 1.433 # CYT bond_coeff @bond:CA_CM 427. 1.433 # bond_coeff @bond:CA_CN 469. 1.40 # TRP bond_coeff @bond:CA_CT 317. 1.51 # PHE,TYR bond_coeff @bond:CA_CW 546. 1.367 # pyrrole - wlj bond_coeff @bond:CA_CY 317. 1.49 # wlj bond_coeff @bond:CA_CZ 400. 1.451 # wlj 9/98 bond_coeff @bond:CA_Cl 300. 1.725 # wlj bond_coeff @bond:CA_C| 427. 1.433 # bond_coeff @bond:CA_F~ 420. 1.354 # wlj bond_coeff @bond:CA_HA 367. 1.080 # PHE, etc. bond_coeff @bond:CA_I~ 250. 2.08 # wlj bond_coeff @bond:CA_N2 481. 1.340 # ARG bond_coeff @bond:CA_N3 400. 1.45 # LYS(OL) bond_coeff @bond:CA_NA 427. 1.381 # GUA bond_coeff @bond:CA_NB 414. 1.391 # Added DSM (from CB-NB) bond_coeff @bond:CA_NC 483. 1.339 # ADE,GUA,CYT bond_coeff @bond:CA_NO 400. 1.460 # wlj nitro bond_coeff @bond:CA_NT 481. 1.340 # wlj/rr anilines bond_coeff @bond:CA_NY 382. 1.385 # jtr - neutral Arg; MLL bond_coeff @bond:CA_NZ 400. 1.410 # wlj 10/04 isonitrile bond_coeff @bond:CA_N~ 427. 1.381 # Added DSM (from GUA) bond_coeff @bond:CA_OH 450. 1.364 # bond_coeff @bond:CA_OS 450. 1.364 # wlj bond_coeff @bond:CA_P~ 220. 1.78 # bond_coeff @bond:CA_SH 250. 1.74 # wlj bond_coeff @bond:CA_S~ 250. 1.76 # thioanisole copy from CW-S rcr HIVRT bond_coeff @bond:CB_C! 469. 1.40 # bond_coeff @bond:CB_CB 520. 1.370 # ADE,GUA bond_coeff @bond:CB_CD 469. 1.40 # TRP bond_coeff @bond:CB_CN 447. 1.419 # TRP bond_coeff @bond:CB_CT 317. 1.51 # Added DSM (from CA-CT) bond_coeff @bond:CB_CV 520. 1.410 # ADE,GUA bond_coeff @bond:CB_NA 436. 1.374 # wlj bond_coeff @bond:CB_NB 414. 1.391 # ADE,GUA,HIS bond_coeff @bond:CB_NC 461. 1.354 # ADE,GUA bond_coeff @bond:CB_N§ 436. 1.374 # ADE,GUA bond_coeff @bond:CB_OS 340. 1.360 # wlj bond_coeff @bond:CC_CB 520. 1.370 # Added DSM (from CB-CB) bond_coeff @bond:CC_CF 512. 1.375 # HIS bond_coeff @bond:CC_CG 518. 1.371 # HIS bond_coeff @bond:CC_CT 317. 1.504 # HIS bond_coeff @bond:CC_CV 512. 1.375 # HIS bond_coeff @bond:CC_CW 518. 1.371 # HIS bond_coeff @bond:CC_NA 422. 1.385 # HIS bond_coeff @bond:CC_NB 410. 1.394 # ADE,GUA,HIS bond_coeff @bond:CD_CC 469. 1.40 # TRP bond_coeff @bond:CD_CD 469. 1.40 # TRP,TYR,PHE bond_coeff @bond:CD_CN 469. 1.40 # TRP bond_coeff @bond:CE_NB 529. 1.304 # ADE,GUA bond_coeff @bond:CE_N§ 440. 1.371 # ADE,GUA bond_coeff @bond:CF_CF 268. 1.529 # wlj JPC 105, 4118 (2001) bond_coeff @bond:CF_F~ 367. 1.332 # wlj JPCA 105, 4118 (2001) bond_coeff @bond:CF_NB 410. 1.394 # ADE,GUA,HIS bond_coeff @bond:CG_NA 427. 1.381 # TRP,HIS bond_coeff @bond:CH_CH 260. 1.526 # SUG(as in CH-C2),ILE bond_coeff @bond:CH_NT 382. 1.448 # wlj - MM3 based bond_coeff @bond:CH_N~ 337. 1.449 # AA bond_coeff @bond:CH_N§ 337. 1.475 # ADE,GUA,CYT,URA bond_coeff @bond:CH_OH 386. 1.425 # RSUG,THR bond_coeff @bond:CH_OS 320. 1.425 # SUG bond_coeff @bond:CI_NC 502. 1.324 # ADE bond_coeff @bond:CJ_CJ 549. 1.350 # URA,CYT bond_coeff @bond:CJ_CM 549. 1.350 # THY bond_coeff @bond:CJ_N§ 448. 1.365 # URA,CYT bond_coeff @bond:CK_H5 367. 1.08 # bond_coeff @bond:CK_HA 340. 1.08 # bond_coeff @bond:CK_NA 440. 1.371 # bond_coeff @bond:CK_NB 529. 1.304 # bond_coeff @bond:CK_N§ 440. 1.371 # bond_coeff @bond:CM_Br 300. 1.90 # wlj bond_coeff @bond:CM_C= 549. 1.340 # wlj bond_coeff @bond:CM_CM 549. 1.340 # wlj bond_coeff @bond:CM_CT 317. 1.51 # wlj bond_coeff @bond:CM_CY 317. 1.51 # hept, copy from CM-CT rcr HIVRT bond_coeff @bond:CM_CZ 400. 1.426 # wlj 9/06 bond_coeff @bond:CM_Cl 300. 1.725 # wlj bond_coeff @bond:CM_F~ 420. 1.340 # wlj bond_coeff @bond:CM_H4 367. 1.08 # bond_coeff @bond:CM_HA 340. 1.08 # wlj bond_coeff @bond:CM_HC 340. 1.08 # wlj bond_coeff @bond:CM_I~ 250. 2.08 # wlj bond_coeff @bond:CM_NA 448. 1.365 # copy from above for CytH+ (jtr 5-14-91) bond_coeff @bond:CM_NC 483. 1.339 # ADE,GUA,CYT bond_coeff @bond:CM_N~ 427. 1.381 # wlj bond_coeff @bond:CM_N§ 448. 1.365 # bond_coeff @bond:CM_OH 450. 1.370 # wlj bond_coeff @bond:CM_OS 450. 1.370 # wlj bond_coeff @bond:CM_S~ 250. 1.76 # hept, copy from CW-S rcr HIVRT bond_coeff @bond:CN_NA 428. 1.38 # TRP bond_coeff @bond:CO_C2 260. 1.526 # " bond_coeff @bond:CO_C3 260. 1.526 # " bond_coeff @bond:CO_N§ 337. 1.475 # jtr (12/7/01) bond_coeff @bond:CO_OS 320. 1.38 # Acetal - wlj 2/93 bond_coeff @bond:CP_C! 385. 1.46 # MKD New Thiophene -MP2(full)/6-311G(d,p) bond_coeff @bond:CP_CS 546. 1.38 # MKD New Thiophene -MP2(full)/6-311G(d,p) bond_coeff @bond:CP_CT 278. 1.496 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ bond_coeff @bond:CP_HA 367. 1.08 # MKD New Thiophene -MP2(full)/6-311G(d,p) bond_coeff @bond:CP_NA 477. 1.343 # HIS bond_coeff @bond:CP_NB 488. 1.335 # HIS(MOD) bond_coeff @bond:CP_NT 481. 1.380 # JT-R 2014/04 2-amino thiophenes bond_coeff @bond:CP_OH 278. 1.366 # JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ bond_coeff @bond:CP_OS 340. 1.356 # JT-R 2014/04 thiophene ethers bond_coeff @bond:CP_SA__2 250. 1.71 # MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA bond_coeff @bond:CP_SA__1 250. 1.74 # wlj bond_coeff @bond:CP_SH 220. 1.763 # JT-R 2014/04 thiophene thiol bond_coeff @bond:CP_S~ 250. 1.74 # wlj bond_coeff @bond:CQ_H5 367. 1.08 # bond_coeff @bond:CQ_HA 367. 1.08 # bond_coeff @bond:CQ_N2 481. 1.340 # wlj bond_coeff @bond:CQ_NC 502. 1.324 # bond_coeff @bond:CQ_N~ 427. 1.381 # wlj bond_coeff @bond:CR_Br 300. 1.87 # wlj bond_coeff @bond:CR_CS 520. 1.370 # wlj bond_coeff @bond:CR_Cl 300. 1.725 # wlj bond_coeff @bond:CR_F~ 420. 1.354 # wlj bond_coeff @bond:CR_H5 367. 1.08 # bond_coeff @bond:CR_HA 367. 1.08 # bond_coeff @bond:CR_I~ 250. 2.08 # wlj bond_coeff @bond:CR_N2 481. 1.340 # wlj bond_coeff @bond:CR_NA 477. 1.343 # HIS bond_coeff @bond:CR_NB 488. 1.335 # HIS(MOD) bond_coeff @bond:CR_NC 461. 1.354 # wlj bond_coeff @bond:CR_NS 477. 1.343 # HIS bond_coeff @bond:CR_NX 477. 1.343 # HIS bond_coeff @bond:CR_SA 250. 1.76 # wlj bond_coeff @bond:CR_S~ 250. 1.76 # wlj bond_coeff @bond:CS_Br 300. 1.87 # wlj bond_coeff @bond:CS_CB 469. 1.424 # " bond_coeff @bond:CS_CS 469. 1.424 # " bond_coeff @bond:CS_CT 317. 1.495 # wlj bond_coeff @bond:CS_CW 546. 1.367 # wlj/nm bond_coeff @bond:CS_Cl 300. 1.725 # wlj bond_coeff @bond:CS_F~ 420. 1.354 # wlj bond_coeff @bond:CS_HA 367. 1.080 # " bond_coeff @bond:CS_I~ 250. 2.08 # wlj bond_coeff @bond:CS_NZ 400. 1.29 # wlj 07/11 diazo bond_coeff @bond:CT_Br 245. 1.945 # wlj bond_coeff @bond:CT_C+ 532.8 1.460 # wlj - JACS 94, 4632 (1972) bond_coeff @bond:CT_C2 260. 1.526 # Added DSM (from C2-CH) bond_coeff @bond:CT_C3 260. 1.526 # Added DSM (from C3-CH) bond_coeff @bond:CT_CO 268. 1.5290 # =CT-CT - wd 3/95 bond_coeff @bond:CT_CT 268. 1.529 # CHARMM 22 parameter file bond_coeff @bond:CT_CU 317. 1.49 # MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole bond_coeff @bond:CT_CZ 390. 1.470 # wlj 9/98 do 11/98 bond_coeff @bond:CT_Cl 245. 1.781 # wlj - from MM2 (Tet 31, 1971 (75)) bond_coeff @bond:CT_F~ 367. 1.36 # wlj compromise JPCA 7202 (2006) bond_coeff @bond:CT_HC 340. 1.09 # CHARMM 22 parameter file bond_coeff @bond:CT_I~ 200. 2.19 # wlj see JPOC 7, 420 (1994) bond_coeff @bond:CT_N2 337. 1.463 # ARG(OL) bond_coeff @bond:CT_N3 367. 1.471 # LYS(OL) bond_coeff @bond:CT_NA 337. 1.475 # copy from above for CytH+ (jtr 5-14-91) bond_coeff @bond:CT_NC 337. 1.449 # wlj azide bond_coeff @bond:CT_NE 337. 1.475 # bond_coeff @bond:CT_NM 337. 1.449 # bond_coeff @bond:CT_NO 375. 1.490 # wlj nitro bond_coeff @bond:CT_NT 382. 1.448 # " bond_coeff @bond:CT_NY 382. 1.448 # jtr - neutral Arg; MLL bond_coeff @bond:CT_NZ 390. 1.430 # wlj 10/04 isonitrile bond_coeff @bond:CT_N^ 337. 1.449 # wlj bond_coeff @bond:CT_N~ 337. 1.449 # bond_coeff @bond:CT_N§ 337. 1.475 # bond_coeff @bond:CT_OH 320. 1.41 # bond_coeff @bond:CT_OS 320. 1.41 # bond_coeff @bond:CT_P+ 212. 1.820 # wlj 9/97 bond_coeff @bond:CT_P~ 212. 1.843 # wlj 11/95 MM3 based JACS 114, 8536 (92) bond_coeff @bond:CT_SH 222. 1.81 # CYS(OL) bond_coeff @bond:CT_S~ 222. 1.81 # CYX(OL) bond_coeff @bond:CU_Br 300. 1.87 # wlj bond_coeff @bond:CU_CA 469. 1.421 # " bond_coeff @bond:CU_CS 469. 1.424 # wlj bond_coeff @bond:CU_CW 520. 1.370 # wlj bond_coeff @bond:CU_CZ 400. 1.451 # wlj 6/08 bond_coeff @bond:CU_Cl 300. 1.725 # wlj bond_coeff @bond:CU_F~ 420. 1.354 # wlj bond_coeff @bond:CU_HA 367. 1.080 # " bond_coeff @bond:CU_I~ 250. 2.08 # wlj bond_coeff @bond:CU_NB 410. 1.320 # " bond_coeff @bond:CU_N~ 427. 1.381 # wlj bond_coeff @bond:CV_Br 300. 1.87 # wlj bond_coeff @bond:CV_CT 317. 1.504 # jtr: HIE CB-CG bond_coeff @bond:CV_CW 520. 1.370 # wlj imidazole bond_coeff @bond:CV_Cl 300. 1.725 # wlj bond_coeff @bond:CV_F~ 420. 1.354 # wlj bond_coeff @bond:CV_H4 367. 1.08 # bond_coeff @bond:CV_HA 367. 1.08 # bond_coeff @bond:CV_I~ 250. 2.08 # wlj bond_coeff @bond:CV_NB 410. 1.394 # ADE,GUA,HIS bond_coeff @bond:CW_Br 300. 1.87 # wlj bond_coeff @bond:CW_C=__2 549. 1.365 # bond_coeff @bond:CW_C=__1 481. 1.454 # JT-R 2014/04 2-vinyl furans bond_coeff @bond:CW_CM 481. 1.454 # JT-R 2014/04 2-vinyl furans bond_coeff @bond:CW_CT 278. 1.488 # jpt changed from 317. 1.504 jtr: HID CB-CG bond_coeff @bond:CW_CW 512. 1.375 # bond_coeff @bond:CW_CY 317. 1.465 # wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle bond_coeff @bond:CW_Cl 300. 1.725 # wlj bond_coeff @bond:CW_F~ 420. 1.354 # wlj bond_coeff @bond:CW_H4 367. 1.08 # bond_coeff @bond:CW_HA 367. 1.08 # pyrrole - wlj bond_coeff @bond:CW_I~ 250. 2.08 # wlj bond_coeff @bond:CW_NA 427. 1.381 # TRP,HIS bond_coeff @bond:CW_NB 410. 1.394 # bond_coeff @bond:CW_NT 481. 1.385 # JT-R 2014/04 2-amino pyrroles, furans bond_coeff @bond:CW_N~ 427. 1.381 # wlj bond_coeff @bond:CW_OA 340. 1.36 # JT-R 2014/04 Furan - wlj 4/97 bond_coeff @bond:CW_OS 340. 1.36 # Furan - wlj 4/97 bond_coeff @bond:CW_SA 250. 1.74 # wlj bond_coeff @bond:CW_S~ 250. 1.74 # wlj bond_coeff @bond:CX_CT 317. 1.504 # jtr: HIP CB-CG bond_coeff @bond:CX_CX 520. 1.370 # copy from CV-CW for HIP bond_coeff @bond:CX_HA 367. 1.08 # jtr - HIP bond_coeff @bond:CX_NA 427. 1.381 # jtr - HIP bond_coeff @bond:CY_CP 280. 1.473 # JT-R 2014/04 cyclopropyl thiophene bond_coeff @bond:CY_CT 280. 1.510 # " bond_coeff @bond:CY_CY 260. 1.520 # cyclopropanes, cyclobutanes - wlj bond_coeff @bond:CY_CZ 400. 1.436 # wlj 6/23 bond_coeff @bond:CY_HC 340. 1.088 # " bond_coeff @bond:CY_NT 382. 1.448 # nev, copy from CT-NT rcr HIVRT bond_coeff @bond:CY_N^ 337. 1.449 # wlj bond_coeff @bond:CY_N~ 337. 1.449 # wlj bond_coeff @bond:CY_O^ 260. 1.445 # oxetane MP2/6-311G(d,p) wlj 10/20 bond_coeff @bond:CY_S~ 222. 1.81 # wlj bond_coeff @bond:CZ_Br 330. 1.784 # wlj bond_coeff @bond:CZ_CZ 1150. 1.210 # do 11/98 - JPOC, 9, 191 (1996) bond_coeff @bond:CZ_Cl 330. 1.637 # wlj bond_coeff @bond:CZ_F~ 450. 1.279 # wlj bond_coeff @bond:CZ_NZ 650. 1.157 # wlj 9/98 bond_coeff @bond:CZ_S~ 300. 1.685 # wlj 9/06 bond_coeff @bond:C^_CY 317. 1.522 # wlj bond_coeff @bond:C^_N^ 490. 1.335 # wlj bond_coeff @bond:C^_O~ 570. 1.229 # wlj bond_coeff @bond:C|_C! 549. 1.365 # wlj 4/13 bond_coeff @bond:C|_C= 385. 1.460 # wlj 1,3-triene 6/08 bond_coeff @bond:C|_CT 317. 1.51 # wlj bond_coeff @bond:C|_CZ 400. 1.444 # wlj bond_coeff @bond:C|_C| 549. 1.345 # wlj bond_coeff @bond:C|_HA 340. 1.08 # wlj bond_coeff @bond:C|_HC 340. 1.08 # wlj bond_coeff @bond:C|_NC 457. 1.290 # imine bond_coeff @bond:C~_Br 300. 1.98 # bond_coeff @bond:C~_C2 317. 1.522 # GLY,ASP,GLU bond_coeff @bond:C~_C3 317. 1.522 # END bond_coeff @bond:C~_CA 400. 1.490 # wlj 8/97 bond_coeff @bond:C~_CB 447. 1.419 # GUA bond_coeff @bond:C~_CD 469. 1.40 # TYR bond_coeff @bond:C~_CH 317. 1.522 # AA bond_coeff @bond:C~_CJ 410. 1.444 # URA bond_coeff @bond:C~_CM 410. 1.444 # THY bond_coeff @bond:C~_CT 317. 1.522 # bond_coeff @bond:C~_CV 400. 1.490 # wlj 6/14 bond_coeff @bond:C~_CW 400. 1.490 # bhap, copy from C -CA rcr HIVRT bond_coeff @bond:C~_CZ 400. 1.444 # wlj 9/06 bond_coeff @bond:C~_Cl 300. 1.79 # wlj bond_coeff @bond:C~_C~ 350. 1.510 # wlj oxalic acid, etc. bond_coeff @bond:C~_F~ 420. 1.357 # wlj bond_coeff @bond:C~_N= 457. 1.290 # imine bond_coeff @bond:C~_NA 418. 1.388 # URAGUA bond_coeff @bond:C~_NC 457. 1.358 # CYT bond_coeff @bond:C~_NM 490. 1.335 # AA bond_coeff @bond:C~_NT 317. 1.522 # nev, copy from C -CT rcr HIVRT bond_coeff @bond:C~_NZ 400. 1.29 # wlj 07/11 diazo bond_coeff @bond:C~_N~ 490. 1.335 # AA bond_coeff @bond:C~_N§ 424. 1.383 # CYT,URA bond_coeff @bond:C~_O2 656. 1.25 # GLU,ASP bond_coeff @bond:C~_OH 450. 1.364 # TYR bond_coeff @bond:C~_OS 214. 1.327 # J.Comp.Chem.1990,11,1181 SKF8 bond_coeff @bond:C~_O~ 570. 1.229 # URAGUA,CYT,AA bond_coeff @bond:C~_S= 400. 1.640 # wlj thioamide, etc. bond_coeff @bond:C°_CM 700. 1.305 # wlj 9/06 allene bond_coeff @bond:C°_O~ 700. 1.168 # wlj 9/06 ketene and CO2 bond_coeff @bond:D3_D3 340. 0.30 # JZV bond_coeff @bond:DM_Br 300. 0.30 # wlj bond_coeff @bond:DM_CA 367. 0.30 # wlj bond_coeff @bond:DM_CM 340. 0.30 # wlj bond_coeff @bond:DM_CT 340. 0.30 # wlj bond_coeff @bond:DM_CZ 340. 0.30 # wlj bond_coeff @bond:DM_Cl 300. 0.30 # wlj bond_coeff @bond:DM_D3 340. 0.30 # JZV bond_coeff @bond:DM_DM 340. 0.30 # wlj bond_coeff @bond:DM_F~ 300. 0.30 # wlj bond_coeff @bond:DM_HA 340. 0.30 # wlj bond_coeff @bond:DM_HC 340. 0.30 # wlj bond_coeff @bond:DM_HO 340. 0.10 # wlj bond_coeff @bond:DM_HS 340. 0.10 # wlj bond_coeff @bond:DM_H~ 340. 0.10 # wlj bond_coeff @bond:DM_I~ 300. 0.30 # wlj bond_coeff @bond:DM_N3 340. 0.30 # wlj bond_coeff @bond:DM_NB 367. 0.30 # wlj bond_coeff @bond:DM_NC 367. 0.30 # wlj bond_coeff @bond:DM_NT 340. 0.30 # wlj bond_coeff @bond:DM_N~ 367. 0.30 # wlj bond_coeff @bond:DM_OH 340. 0.30 # wlj bond_coeff @bond:DM_ON 340. 0.10 # wlj bond_coeff @bond:DM_OS 340. 0.30 # wlj bond_coeff @bond:DM_OY 340. 0.30 # wlj bond_coeff @bond:DM_O~ 553. 0.30 # wlj bond_coeff @bond:DM_SZ 340. 0.50 # wlj bond_coeff @bond:DM_S~ 340. 0.50 # wlj bond_coeff @bond:H2_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG bond_coeff @bond:H2_N~ 434. 1.01 # AA bond_coeff @bond:H3_N2 434. 1.01 # ADE,GUA,CYT,GLN,ASN,ARG bond_coeff @bond:H3_N3 434. 1.01 # LYS(OL) bond_coeff @bond:HC_CO 340. 1.09 # =CT-HC - wd 3/95 bond_coeff @bond:HC_CZ 420. 1.080 # do 01/99 - JPOC, 9, 191 (1996) bond_coeff @bond:HC_C~ 340. 1.09 # wlj 7/96 bond_coeff @bond:HC_HC 0. 1.75 # wlj for FEP bond_coeff @bond:HO_OH 553. 0.945 # SUG(OL) wlj mod 0.96 -> 0.945 bond_coeff @bond:HO_OS 553. 0.945 # SUG(OL) 6/6/94 bond_coeff @bond:HS_SH 274. 1.336 # CYS(OL) bond_coeff @bond:H~_N2 434. 1.01 # URA,GUA,HIS bond_coeff @bond:H~_N3 434. 1.01 # bond_coeff @bond:H~_NA 434. 1.01 # URA,GUA,HIS bond_coeff @bond:H~_NT 434. 1.01 # bond_coeff @bond:H~_N~ 434. 1.01 # AA bond_coeff @bond:H~_N§ 434. 1.01 # bond_coeff @bond:NA_NB 400. 1.349 # " bond_coeff @bond:NB_NB 400. 1.280 # " could be N-N or N=N bond_coeff @bond:NB_SA 250. 1.73 # wlj bond_coeff @bond:NB_S~ 250. 1.73 # wlj bond_coeff @bond:NC_H~ 434. 1.01 # jtr - neutral Arg; MLL bond_coeff @bond:NC_NC 500. 1.320 # wlj pyridazine bond_coeff @bond:NC_NZ 550. 1.24 # wlj azide bond_coeff @bond:NC_ON 550. 1.210 # wlj nitroso bond_coeff @bond:NE_C~ 418. 1.388 # MKD NE is synonym for NA in 5-membered rings such as hydantoin bond_coeff @bond:NE_H~ 434. 1.01 # bond_coeff @bond:NO_ON 550. 1.225 # wlj nitro bond_coeff @bond:NS_CT 337. 1.475 # MKD synonym for CT-NA bond_coeff @bond:NS_CW 427. 1.381 # MKD synonym for CW-NA bond_coeff @bond:NT_NT 350. 1.430 # wlj revised 1/14 bond_coeff @bond:NT_OH 320. 1.45 # wlj bond_coeff @bond:NT_OS 320. 1.45 # wlj bond_coeff @bond:NX_C! 385. 1.44 # MKD synonym for NA-C! bond_coeff @bond:NX_CW 427. 1.38 # MKD synonym for NA-CW bond_coeff @bond:NX_NB 400. 1.35 # MKD synonym for NA-NB bond_coeff @bond:NY_H~ 434. 1.01 # jtr - neutral Arg; MLL bond_coeff @bond:NZ_NZ 550. 1.13 # wlj azide & diazo bond_coeff @bond:N~_OH 400. 1.38 # wlj bond_coeff @bond:N~_ON 500. 1.270 # wlj pyridine N-oxide bond_coeff @bond:N~_OS 320. 1.45 # wlj bond_coeff @bond:N~_S~ 250. 1.73 # wlj bond_coeff @bond:O2_P~ 525. 1.48 # SUG(OL) bond_coeff @bond:OA_CR 462. 1.357 # " bond_coeff @bond:OA_NB 462. 1.399 # " bond_coeff @bond:OH_CO 320. 1.38 # =CO-OS - wd 3/96 bond_coeff @bond:OH_P~ 230. 1.61 # SUG(OL) bond_coeff @bond:OS_CR 462. 1.357 # " bond_coeff @bond:OS_Cl 200. 1.69 # wlj bond_coeff @bond:OS_NB 462. 1.399 # " bond_coeff @bond:OS_OH 250. 1.47 # wlj bond_coeff @bond:OS_OS 250. 1.47 # wlj bond_coeff @bond:OS_P~ 230. 1.61 # SUG(OL) bond_coeff @bond:O~_P~ 525. 1.48 # bond_coeff @bond:SY_C3 222. 1.81 # bond_coeff @bond:SY_C8 222. 1.76 # bond_coeff @bond:SY_CA 340. 1.77 # bond_coeff @bond:SY_CM 340. 1.79 # bond_coeff @bond:SY_CT 340. 1.77 # bond_coeff @bond:SY_F~ 450. 1.60 # bond_coeff @bond:SY_NT 340. 1.77 # nev, copy from SY-CT rcr HIVRT bond_coeff @bond:SY_N~ 434. 1.67 # bond_coeff @bond:SY_OH 450. 1.67 # bond_coeff @bond:SY_OS 450. 1.67 # bond_coeff @bond:SY_OY 700. 1.44 # bond_coeff @bond:SZ_CT 340. 1.79 # bond_coeff @bond:SZ_OY 700. 1.53 # bond_coeff @bond:Si_Br 151. 2.19 # wlj bond_coeff @bond:Si_CA 280. 1.87 # wlj from MP2 bond_coeff @bond:Si_CT 240. 1.87 # wlj fit to expt bond_coeff @bond:Si_Cl 223. 2.02 # wlj bond_coeff @bond:Si_F~ 461. 1.57 # wlj bond_coeff @bond:Si_H~ 197. 1.485 # wlj fit to expt bond_coeff @bond:Si_I~ 108. 2.44 # wlj bond_coeff @bond:Si_NT 266. 1.74 # wlj bond_coeff @bond:Si_OH 374. 1.66 # wlj bond_coeff @bond:Si_OS 374. 1.66 # wlj bond_coeff @bond:Si_P~ 108. 2.25 # wlj bond_coeff @bond:Si_Si 125. 2.33 # wlj fit to expt bond_coeff @bond:Si_S~ 144. 2.15 # wlj bond_coeff @bond:S~_S~ 166. 2.038 # CYX(OL) SCHERAGA bond_coeff @bond:U~_OU 500. 1.80 # J Phys Chem 97, 5685 (1993) bond_coeff @bond:XB_Br 600. 1.60 # wlj for halogen bonding bond_coeff @bond:XC_Cl 600. 1.60 # wlj bond_coeff @bond:XI_I~ 600. 1.80 # wlj Sept 2011 bond_coeff @bond:Zn_N~ 40. 2.05 # Merz, JACS 113, 8262 (1991) bond_coeff @bond:Zn_OH 94. 1.80 # " bond_coeff @bond:tipO_tipH 450.00 0.9572 # TIP3/4/5P/F O-H bond_coeff @bond:spcO_spcH 450.00 1.000 # SPC-SPC/E O-H bond_coeff @bond:opcO_opcH 450.00 0.8724 # OPC O-H } # (end of bond_coeffs) write_once("Data Bonds By Type") { @bond:C£_C2 @atom:*_bC**_a*_d*_i* @atom:*_bC2*_a*_d*_i* @bond:C£_CB @atom:*_bC**_a*_d*_i* @atom:*_bCB*_a*_d*_i* @bond:C£_CC @atom:*_bC**_a*_d*_i* @atom:*_bCC*_a*_d*_i* @bond:C£_CG @atom:*_bC**_a*_d*_i* @atom:*_bCG*_a*_d*_i* @bond:C£_CT @atom:*_bC**_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:C£_CW @atom:*_bC**_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:C£_HC @atom:*_bC**_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:B~_OS @atom:*_bB~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:C!_C! @atom:*_bC!*_a*_d*_i* @atom:*_bC!*_a*_d*_i* @bond:C!_C= @atom:*_bC!*_a*_d*_i* @atom:*_bC=*_a*_d*_i* @bond:C!_CM @atom:*_bC!*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:C!_CR @atom:*_bC!*_a*_d*_i* @atom:*_bCR*_a*_d*_i* @bond:C!_CS @atom:*_bC!*_a*_d*_i* @atom:*_bCS*_a*_d*_i* @bond:C!_CU @atom:*_bC!*_a*_d*_i* @atom:*_bCU*_a*_d*_i* @bond:C!_CV @atom:*_bC!*_a*_d*_i* @atom:*_bCV*_a*_d*_i* @bond:C!_CW @atom:*_bC!*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:C!_C~ @atom:*_bC!*_a*_d*_i* @atom:*_bC~*_a*_d*_i* @bond:C!_NA @atom:*_bC!*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:C!_NC @atom:*_bC!*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:C!_NE @atom:*_bC!*_a*_d*_i* @atom:*_bNE*_a*_d*_i* @bond:C+_HC @atom:*_bC+*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:C2_C2 @atom:*_bC2*_a*_d*_i* @atom:*_bC2*_a*_d*_i* @bond:C2_C3 @atom:*_bC2*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:C2_CA @atom:*_bC2*_a*_d*_i* @atom:*_bCA*_a*_d*_i* @bond:C2_CC @atom:*_bC2*_a*_d*_i* @atom:*_bCC*_a*_d*_i* @bond:C2_CD @atom:*_bC2*_a*_d*_i* @atom:*_bCD*_a*_d*_i* @bond:C2_CH @atom:*_bC2*_a*_d*_i* @atom:*_bCH*_a*_d*_i* @bond:C2_F~ @atom:*_bC2*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:C2_N2 @atom:*_bC2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:C2_N3 @atom:*_bC2*_a*_d*_i* @atom:*_bN3*_a*_d*_i* @bond:C2_NT @atom:*_bC2*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:C2_N~ @atom:*_bC2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:C2_OH @atom:*_bC2*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:C2_OS @atom:*_bC2*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:C2_SH @atom:*_bC2*_a*_d*_i* @atom:*_bSH*_a*_d*_i* @bond:C2_S~ @atom:*_bC2*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:C3_C3 @atom:*_bC3*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:C3_CH @atom:*_bC3*_a*_d*_i* @atom:*_bCH*_a*_d*_i* @bond:C3_CM @atom:*_bC3*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:C3_N2 @atom:*_bC3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:C3_N3 @atom:*_bC3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* @bond:C3_NT @atom:*_bC3*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:C3_N~ @atom:*_bC3*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:C3_N§ @atom:*_bC3*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:C3_OH @atom:*_bC3*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:C3_OS @atom:*_bC3*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:C3_SH @atom:*_bC3*_a*_d*_i* @atom:*_bSH*_a*_d*_i* @bond:C3_S~ @atom:*_bC3*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:C7_C2 @atom:*_bC7*_a*_d*_i* @atom:*_bC2*_a*_d*_i* @bond:C7_C3 @atom:*_bC7*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:C7_C7 @atom:*_bC7*_a*_d*_i* @atom:*_bC7*_a*_d*_i* @bond:C7_CH @atom:*_bC7*_a*_d*_i* @atom:*_bCH*_a*_d*_i* @bond:C7_CT @atom:*_bC7*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:C8_C2 @atom:*_bC8*_a*_d*_i* @atom:*_bC2*_a*_d*_i* @bond:C8_C3 @atom:*_bC8*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:C8_C7 @atom:*_bC8*_a*_d*_i* @atom:*_bC7*_a*_d*_i* @bond:C8_C8 @atom:*_bC8*_a*_d*_i* @atom:*_bC8*_a*_d*_i* @bond:C8_CH @atom:*_bC8*_a*_d*_i* @atom:*_bCH*_a*_d*_i* @bond:C8_CT @atom:*_bC8*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:C9_C7 @atom:*_bC9*_a*_d*_i* @atom:*_bC7*_a*_d*_i* @bond:C9_C8 @atom:*_bC9*_a*_d*_i* @atom:*_bC8*_a*_d*_i* @bond:C9_C9 @atom:*_bC9*_a*_d*_i* @atom:*_bC9*_a*_d*_i* @bond:C=_C= @atom:*_bC=*_a*_d*_i* @atom:*_bC=*_a*_d*_i* @bond:C=_CT @atom:*_bC=*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:C=_CZ @atom:*_bC=*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:C=_C~ @atom:*_bC=*_a*_d*_i* @atom:*_bC~*_a*_d*_i* @bond:C=_HA @atom:*_bC=*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:C=_HC @atom:*_bC=*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:C=_N2 @atom:*_bC=*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:C=_N= @atom:*_bC=*_a*_d*_i* @atom:*_bN=*_a*_d*_i* @bond:C=_NC @atom:*_bC=*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:C=_N~ @atom:*_bC=*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CA_Br @atom:*_bCA*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CA_C! @atom:*_bCA*_a*_d*_i* @atom:*_bC!*_a*_d*_i* @bond:CA_C= @atom:*_bCA*_a*_d*_i* @atom:*_bC=*_a*_d*_i* @bond:CA_CA @atom:*_bCA*_a*_d*_i* @atom:*_bCA*_a*_d*_i* @bond:CA_CB @atom:*_bCA*_a*_d*_i* @atom:*_bCB*_a*_d*_i* @bond:CA_CC @atom:*_bCA*_a*_d*_i* @atom:*_bCC*_a*_d*_i* @bond:CA_CD @atom:*_bCA*_a*_d*_i* @atom:*_bCD*_a*_d*_i* @bond:CA_CJ @atom:*_bCA*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* @bond:CA_CM @atom:*_bCA*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:CA_CN @atom:*_bCA*_a*_d*_i* @atom:*_bCN*_a*_d*_i* @bond:CA_CT @atom:*_bCA*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CA_CW @atom:*_bCA*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:CA_CY @atom:*_bCA*_a*_d*_i* @atom:*_bCY*_a*_d*_i* @bond:CA_CZ @atom:*_bCA*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:CA_Cl @atom:*_bCA*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CA_C| @atom:*_bCA*_a*_d*_i* @atom:*_bC|*_a*_d*_i* @bond:CA_F~ @atom:*_bCA*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CA_HA @atom:*_bCA*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CA_I~ @atom:*_bCA*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CA_N2 @atom:*_bCA*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:CA_N3 @atom:*_bCA*_a*_d*_i* @atom:*_bN3*_a*_d*_i* @bond:CA_NA @atom:*_bCA*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CA_NB @atom:*_bCA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CA_NC @atom:*_bCA*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:CA_NO @atom:*_bCA*_a*_d*_i* @atom:*_bNO*_a*_d*_i* @bond:CA_NT @atom:*_bCA*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:CA_NY @atom:*_bCA*_a*_d*_i* @atom:*_bNY*_a*_d*_i* @bond:CA_NZ @atom:*_bCA*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* @bond:CA_N~ @atom:*_bCA*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CA_OH @atom:*_bCA*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:CA_OS @atom:*_bCA*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CA_P~ @atom:*_bCA*_a*_d*_i* @atom:*_bP~*_a*_d*_i* @bond:CA_SH @atom:*_bCA*_a*_d*_i* @atom:*_bSH*_a*_d*_i* @bond:CA_S~ @atom:*_bCA*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:CB_C! @atom:*_bCB*_a*_d*_i* @atom:*_bC!*_a*_d*_i* @bond:CB_CB @atom:*_bCB*_a*_d*_i* @atom:*_bCB*_a*_d*_i* @bond:CB_CD @atom:*_bCB*_a*_d*_i* @atom:*_bCD*_a*_d*_i* @bond:CB_CN @atom:*_bCB*_a*_d*_i* @atom:*_bCN*_a*_d*_i* @bond:CB_CT @atom:*_bCB*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CB_CV @atom:*_bCB*_a*_d*_i* @atom:*_bCV*_a*_d*_i* @bond:CB_NA @atom:*_bCB*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CB_NB @atom:*_bCB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CB_NC @atom:*_bCB*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:CB_N§ @atom:*_bCB*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CB_OS @atom:*_bCB*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CC_CB @atom:*_bCC*_a*_d*_i* @atom:*_bCB*_a*_d*_i* @bond:CC_CF @atom:*_bCC*_a*_d*_i* @atom:*_bCF*_a*_d*_i* @bond:CC_CG @atom:*_bCC*_a*_d*_i* @atom:*_bCG*_a*_d*_i* @bond:CC_CT @atom:*_bCC*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CC_CV @atom:*_bCC*_a*_d*_i* @atom:*_bCV*_a*_d*_i* @bond:CC_CW @atom:*_bCC*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:CC_NA @atom:*_bCC*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CC_NB @atom:*_bCC*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CD_CC @atom:*_bCD*_a*_d*_i* @atom:*_bCC*_a*_d*_i* @bond:CD_CD @atom:*_bCD*_a*_d*_i* @atom:*_bCD*_a*_d*_i* @bond:CD_CN @atom:*_bCD*_a*_d*_i* @atom:*_bCN*_a*_d*_i* @bond:CE_NB @atom:*_bCE*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CE_N§ @atom:*_bCE*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CF_CF @atom:*_bCF*_a*_d*_i* @atom:*_bCF*_a*_d*_i* @bond:CF_F~ @atom:*_bCF*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CF_NB @atom:*_bCF*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CG_NA @atom:*_bCG*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CH_CH @atom:*_bCH*_a*_d*_i* @atom:*_bCH*_a*_d*_i* @bond:CH_NT @atom:*_bCH*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:CH_N~ @atom:*_bCH*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CH_N§ @atom:*_bCH*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CH_OH @atom:*_bCH*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:CH_OS @atom:*_bCH*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CI_NC @atom:*_bCI*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:CJ_CJ @atom:*_bCJ*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* @bond:CJ_CM @atom:*_bCJ*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:CJ_N§ @atom:*_bCJ*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CK_H5 @atom:*_bCK*_a*_d*_i* @atom:*_bH5*_a*_d*_i* @bond:CK_HA @atom:*_bCK*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CK_NA @atom:*_bCK*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CK_NB @atom:*_bCK*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CK_N§ @atom:*_bCK*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CM_Br @atom:*_bCM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CM_C= @atom:*_bCM*_a*_d*_i* @atom:*_bC=*_a*_d*_i* @bond:CM_CM @atom:*_bCM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:CM_CT @atom:*_bCM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CM_CY @atom:*_bCM*_a*_d*_i* @atom:*_bCY*_a*_d*_i* @bond:CM_CZ @atom:*_bCM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:CM_Cl @atom:*_bCM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CM_F~ @atom:*_bCM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CM_H4 @atom:*_bCM*_a*_d*_i* @atom:*_bH4*_a*_d*_i* @bond:CM_HA @atom:*_bCM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CM_HC @atom:*_bCM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:CM_I~ @atom:*_bCM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CM_NA @atom:*_bCM*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CM_NC @atom:*_bCM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:CM_N~ @atom:*_bCM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CM_N§ @atom:*_bCM*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CM_OH @atom:*_bCM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:CM_OS @atom:*_bCM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CM_S~ @atom:*_bCM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:CN_NA @atom:*_bCN*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CO_C2 @atom:*_bCO*_a*_d*_i* @atom:*_bC2*_a*_d*_i* @bond:CO_C3 @atom:*_bCO*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:CO_N§ @atom:*_bCO*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CO_OS @atom:*_bCO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CP_C! @atom:*_bCP*_a*_d*_i* @atom:*_bC!*_a*_d*_i* @bond:CP_CS @atom:*_bCP*_a*_d*_i* @atom:*_bCS*_a*_d*_i* @bond:CP_CT @atom:*_bCP*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CP_HA @atom:*_bCP*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CP_NA @atom:*_bCP*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CP_NB @atom:*_bCP*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CP_NT @atom:*_bCP*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:CP_OH @atom:*_bCP*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:CP_OS @atom:*_bCP*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CP_SA__2 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* @bond:CP_SA__1 @atom:*_bCP*_a*_d*_i* @atom:*_bSA*_a*_d*_i* @bond:CP_SH @atom:*_bCP*_a*_d*_i* @atom:*_bSH*_a*_d*_i* @bond:CP_S~ @atom:*_bCP*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:CQ_H5 @atom:*_bCQ*_a*_d*_i* @atom:*_bH5*_a*_d*_i* @bond:CQ_HA @atom:*_bCQ*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CQ_N2 @atom:*_bCQ*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:CQ_NC @atom:*_bCQ*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:CQ_N~ @atom:*_bCQ*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CR_Br @atom:*_bCR*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CR_CS @atom:*_bCR*_a*_d*_i* @atom:*_bCS*_a*_d*_i* @bond:CR_Cl @atom:*_bCR*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CR_F~ @atom:*_bCR*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CR_H5 @atom:*_bCR*_a*_d*_i* @atom:*_bH5*_a*_d*_i* @bond:CR_HA @atom:*_bCR*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CR_I~ @atom:*_bCR*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CR_N2 @atom:*_bCR*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:CR_NA @atom:*_bCR*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CR_NB @atom:*_bCR*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CR_NC @atom:*_bCR*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:CR_NS @atom:*_bCR*_a*_d*_i* @atom:*_bNS*_a*_d*_i* @bond:CR_NX @atom:*_bCR*_a*_d*_i* @atom:*_bNX*_a*_d*_i* @bond:CR_SA @atom:*_bCR*_a*_d*_i* @atom:*_bSA*_a*_d*_i* @bond:CR_S~ @atom:*_bCR*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:CS_Br @atom:*_bCS*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CS_CB @atom:*_bCS*_a*_d*_i* @atom:*_bCB*_a*_d*_i* @bond:CS_CS @atom:*_bCS*_a*_d*_i* @atom:*_bCS*_a*_d*_i* @bond:CS_CT @atom:*_bCS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CS_CW @atom:*_bCS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:CS_Cl @atom:*_bCS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CS_F~ @atom:*_bCS*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CS_HA @atom:*_bCS*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CS_I~ @atom:*_bCS*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CS_NZ @atom:*_bCS*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* @bond:CT_Br @atom:*_bCT*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CT_C+ @atom:*_bCT*_a*_d*_i* @atom:*_bC+*_a*_d*_i* @bond:CT_C2 @atom:*_bCT*_a*_d*_i* @atom:*_bC2*_a*_d*_i* @bond:CT_C3 @atom:*_bCT*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:CT_CO @atom:*_bCT*_a*_d*_i* @atom:*_bCO*_a*_d*_i* @bond:CT_CT @atom:*_bCT*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CT_CU @atom:*_bCT*_a*_d*_i* @atom:*_bCU*_a*_d*_i* @bond:CT_CZ @atom:*_bCT*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:CT_Cl @atom:*_bCT*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CT_F~ @atom:*_bCT*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CT_HC @atom:*_bCT*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:CT_I~ @atom:*_bCT*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CT_N2 @atom:*_bCT*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:CT_N3 @atom:*_bCT*_a*_d*_i* @atom:*_bN3*_a*_d*_i* @bond:CT_NA @atom:*_bCT*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CT_NC @atom:*_bCT*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:CT_NE @atom:*_bCT*_a*_d*_i* @atom:*_bNE*_a*_d*_i* @bond:CT_NM @atom:*_bCT*_a*_d*_i* @atom:*_bNM*_a*_d*_i* @bond:CT_NO @atom:*_bCT*_a*_d*_i* @atom:*_bNO*_a*_d*_i* @bond:CT_NT @atom:*_bCT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:CT_NY @atom:*_bCT*_a*_d*_i* @atom:*_bNY*_a*_d*_i* @bond:CT_NZ @atom:*_bCT*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* @bond:CT_N^ @atom:*_bCT*_a*_d*_i* @atom:*_bN^*_a*_d*_i* @bond:CT_N~ @atom:*_bCT*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CT_N§ @atom:*_bCT*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:CT_OH @atom:*_bCT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:CT_OS @atom:*_bCT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CT_P+ @atom:*_bCT*_a*_d*_i* @atom:*_bP+*_a*_d*_i* @bond:CT_P~ @atom:*_bCT*_a*_d*_i* @atom:*_bP~*_a*_d*_i* @bond:CT_SH @atom:*_bCT*_a*_d*_i* @atom:*_bSH*_a*_d*_i* @bond:CT_S~ @atom:*_bCT*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:CU_Br @atom:*_bCU*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CU_CA @atom:*_bCU*_a*_d*_i* @atom:*_bCA*_a*_d*_i* @bond:CU_CS @atom:*_bCU*_a*_d*_i* @atom:*_bCS*_a*_d*_i* @bond:CU_CW @atom:*_bCU*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:CU_CZ @atom:*_bCU*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:CU_Cl @atom:*_bCU*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CU_F~ @atom:*_bCU*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CU_HA @atom:*_bCU*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CU_I~ @atom:*_bCU*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CU_NB @atom:*_bCU*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CU_N~ @atom:*_bCU*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CV_Br @atom:*_bCV*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CV_CT @atom:*_bCV*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CV_CW @atom:*_bCV*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:CV_Cl @atom:*_bCV*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CV_F~ @atom:*_bCV*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CV_H4 @atom:*_bCV*_a*_d*_i* @atom:*_bH4*_a*_d*_i* @bond:CV_HA @atom:*_bCV*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CV_I~ @atom:*_bCV*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CV_NB @atom:*_bCV*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CW_Br @atom:*_bCW*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CW_C=__2 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* @bond:CW_C=__1 @atom:*_bCW*_a*_d*_i* @atom:*_bC=*_a*_d*_i* @bond:CW_CM @atom:*_bCW*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:CW_CT @atom:*_bCW*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CW_CW @atom:*_bCW*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:CW_CY @atom:*_bCW*_a*_d*_i* @atom:*_bCY*_a*_d*_i* @bond:CW_Cl @atom:*_bCW*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CW_F~ @atom:*_bCW*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CW_H4 @atom:*_bCW*_a*_d*_i* @atom:*_bH4*_a*_d*_i* @bond:CW_HA @atom:*_bCW*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CW_I~ @atom:*_bCW*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:CW_NA @atom:*_bCW*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CW_NB @atom:*_bCW*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:CW_NT @atom:*_bCW*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:CW_N~ @atom:*_bCW*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CW_OA @atom:*_bCW*_a*_d*_i* @atom:*_bOA*_a*_d*_i* @bond:CW_OS @atom:*_bCW*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:CW_SA @atom:*_bCW*_a*_d*_i* @atom:*_bSA*_a*_d*_i* @bond:CW_S~ @atom:*_bCW*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:CX_CT @atom:*_bCX*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CX_CX @atom:*_bCX*_a*_d*_i* @atom:*_bCX*_a*_d*_i* @bond:CX_HA @atom:*_bCX*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:CX_NA @atom:*_bCX*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:CY_CP @atom:*_bCY*_a*_d*_i* @atom:*_bCP*_a*_d*_i* @bond:CY_CT @atom:*_bCY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:CY_CY @atom:*_bCY*_a*_d*_i* @atom:*_bCY*_a*_d*_i* @bond:CY_CZ @atom:*_bCY*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:CY_HC @atom:*_bCY*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:CY_NT @atom:*_bCY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:CY_N^ @atom:*_bCY*_a*_d*_i* @atom:*_bN^*_a*_d*_i* @bond:CY_N~ @atom:*_bCY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:CY_O^ @atom:*_bCY*_a*_d*_i* @atom:*_bO^*_a*_d*_i* @bond:CY_S~ @atom:*_bCY*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:CZ_Br @atom:*_bCZ*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:CZ_CZ @atom:*_bCZ*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:CZ_Cl @atom:*_bCZ*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:CZ_F~ @atom:*_bCZ*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:CZ_NZ @atom:*_bCZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* @bond:CZ_S~ @atom:*_bCZ*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:C^_CY @atom:*_bC^*_a*_d*_i* @atom:*_bCY*_a*_d*_i* @bond:C^_N^ @atom:*_bC^*_a*_d*_i* @atom:*_bN^*_a*_d*_i* @bond:C^_O~ @atom:*_bC^*_a*_d*_i* @atom:*_bO~*_a*_d*_i* @bond:C|_C! @atom:*_bC|*_a*_d*_i* @atom:*_bC!*_a*_d*_i* @bond:C|_C= @atom:*_bC|*_a*_d*_i* @atom:*_bC=*_a*_d*_i* @bond:C|_CT @atom:*_bC|*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:C|_CZ @atom:*_bC|*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:C|_C| @atom:*_bC|*_a*_d*_i* @atom:*_bC|*_a*_d*_i* @bond:C|_HA @atom:*_bC|*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:C|_HC @atom:*_bC|*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:C|_NC @atom:*_bC|*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:C~_Br @atom:*_bC~*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:C~_C2 @atom:*_bC~*_a*_d*_i* @atom:*_bC2*_a*_d*_i* @bond:C~_C3 @atom:*_bC~*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:C~_CA @atom:*_bC~*_a*_d*_i* @atom:*_bCA*_a*_d*_i* @bond:C~_CB @atom:*_bC~*_a*_d*_i* @atom:*_bCB*_a*_d*_i* @bond:C~_CD @atom:*_bC~*_a*_d*_i* @atom:*_bCD*_a*_d*_i* @bond:C~_CH @atom:*_bC~*_a*_d*_i* @atom:*_bCH*_a*_d*_i* @bond:C~_CJ @atom:*_bC~*_a*_d*_i* @atom:*_bCJ*_a*_d*_i* @bond:C~_CM @atom:*_bC~*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:C~_CT @atom:*_bC~*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:C~_CV @atom:*_bC~*_a*_d*_i* @atom:*_bCV*_a*_d*_i* @bond:C~_CW @atom:*_bC~*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:C~_CZ @atom:*_bC~*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:C~_Cl @atom:*_bC~*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:C~_C~ @atom:*_bC~*_a*_d*_i* @atom:*_bC~*_a*_d*_i* @bond:C~_F~ @atom:*_bC~*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:C~_N= @atom:*_bC~*_a*_d*_i* @atom:*_bN=*_a*_d*_i* @bond:C~_NA @atom:*_bC~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:C~_NC @atom:*_bC~*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:C~_NM @atom:*_bC~*_a*_d*_i* @atom:*_bNM*_a*_d*_i* @bond:C~_NT @atom:*_bC~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:C~_NZ @atom:*_bC~*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* @bond:C~_N~ @atom:*_bC~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:C~_N§ @atom:*_bC~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:C~_O2 @atom:*_bC~*_a*_d*_i* @atom:*_bO2*_a*_d*_i* @bond:C~_OH @atom:*_bC~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:C~_OS @atom:*_bC~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:C~_O~ @atom:*_bC~*_a*_d*_i* @atom:*_bO~*_a*_d*_i* @bond:C~_S= @atom:*_bC~*_a*_d*_i* @atom:*_bS=*_a*_d*_i* @bond:C°_CM @atom:*_bC°*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:C°_O~ @atom:*_bC°*_a*_d*_i* @atom:*_bO~*_a*_d*_i* @bond:D3_D3 @atom:*_bD3*_a*_d*_i* @atom:*_bD3*_a*_d*_i* @bond:DM_Br @atom:*_bDM*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:DM_CA @atom:*_bDM*_a*_d*_i* @atom:*_bCA*_a*_d*_i* @bond:DM_CM @atom:*_bDM*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:DM_CT @atom:*_bDM*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:DM_CZ @atom:*_bDM*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:DM_Cl @atom:*_bDM*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:DM_D3 @atom:*_bDM*_a*_d*_i* @atom:*_bD3*_a*_d*_i* @bond:DM_DM @atom:*_bDM*_a*_d*_i* @atom:*_bDM*_a*_d*_i* @bond:DM_F~ @atom:*_bDM*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:DM_HA @atom:*_bDM*_a*_d*_i* @atom:*_bHA*_a*_d*_i* @bond:DM_HC @atom:*_bDM*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:DM_HO @atom:*_bDM*_a*_d*_i* @atom:*_bHO*_a*_d*_i* @bond:DM_HS @atom:*_bDM*_a*_d*_i* @atom:*_bHS*_a*_d*_i* @bond:DM_H~ @atom:*_bDM*_a*_d*_i* @atom:*_bH~*_a*_d*_i* @bond:DM_I~ @atom:*_bDM*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:DM_N3 @atom:*_bDM*_a*_d*_i* @atom:*_bN3*_a*_d*_i* @bond:DM_NB @atom:*_bDM*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:DM_NC @atom:*_bDM*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:DM_NT @atom:*_bDM*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:DM_N~ @atom:*_bDM*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:DM_OH @atom:*_bDM*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:DM_ON @atom:*_bDM*_a*_d*_i* @atom:*_bON*_a*_d*_i* @bond:DM_OS @atom:*_bDM*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:DM_OY @atom:*_bDM*_a*_d*_i* @atom:*_bOY*_a*_d*_i* @bond:DM_O~ @atom:*_bDM*_a*_d*_i* @atom:*_bO~*_a*_d*_i* @bond:DM_SZ @atom:*_bDM*_a*_d*_i* @atom:*_bSZ*_a*_d*_i* @bond:DM_S~ @atom:*_bDM*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:H2_N2 @atom:*_bH2*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:H2_N~ @atom:*_bH2*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:H3_N2 @atom:*_bH3*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:H3_N3 @atom:*_bH3*_a*_d*_i* @atom:*_bN3*_a*_d*_i* @bond:HC_CO @atom:*_bHC*_a*_d*_i* @atom:*_bCO*_a*_d*_i* @bond:HC_CZ @atom:*_bHC*_a*_d*_i* @atom:*_bCZ*_a*_d*_i* @bond:HC_C~ @atom:*_bHC*_a*_d*_i* @atom:*_bC~*_a*_d*_i* @bond:HC_HC @atom:*_bHC*_a*_d*_i* @atom:*_bHC*_a*_d*_i* @bond:HO_OH @atom:*_bHO*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:HO_OS @atom:*_bHO*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:HS_SH @atom:*_bHS*_a*_d*_i* @atom:*_bSH*_a*_d*_i* @bond:H~_N2 @atom:*_bH~*_a*_d*_i* @atom:*_bN2*_a*_d*_i* @bond:H~_N3 @atom:*_bH~*_a*_d*_i* @atom:*_bN3*_a*_d*_i* @bond:H~_NA @atom:*_bH~*_a*_d*_i* @atom:*_bNA*_a*_d*_i* @bond:H~_NT @atom:*_bH~*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:H~_N~ @atom:*_bH~*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:H~_N§ @atom:*_bH~*_a*_d*_i* @atom:*_bN§*_a*_d*_i* @bond:NA_NB @atom:*_bNA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:NB_NB @atom:*_bNB*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:NB_SA @atom:*_bNB*_a*_d*_i* @atom:*_bSA*_a*_d*_i* @bond:NB_S~ @atom:*_bNB*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:NC_H~ @atom:*_bNC*_a*_d*_i* @atom:*_bH~*_a*_d*_i* @bond:NC_NC @atom:*_bNC*_a*_d*_i* @atom:*_bNC*_a*_d*_i* @bond:NC_NZ @atom:*_bNC*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* @bond:NC_ON @atom:*_bNC*_a*_d*_i* @atom:*_bON*_a*_d*_i* @bond:NE_C~ @atom:*_bNE*_a*_d*_i* @atom:*_bC~*_a*_d*_i* @bond:NE_H~ @atom:*_bNE*_a*_d*_i* @atom:*_bH~*_a*_d*_i* @bond:NO_ON @atom:*_bNO*_a*_d*_i* @atom:*_bON*_a*_d*_i* @bond:NS_CT @atom:*_bNS*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:NS_CW @atom:*_bNS*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:NT_NT @atom:*_bNT*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:NT_OH @atom:*_bNT*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:NT_OS @atom:*_bNT*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:NX_C! @atom:*_bNX*_a*_d*_i* @atom:*_bC!*_a*_d*_i* @bond:NX_CW @atom:*_bNX*_a*_d*_i* @atom:*_bCW*_a*_d*_i* @bond:NX_NB @atom:*_bNX*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:NY_H~ @atom:*_bNY*_a*_d*_i* @atom:*_bH~*_a*_d*_i* @bond:NZ_NZ @atom:*_bNZ*_a*_d*_i* @atom:*_bNZ*_a*_d*_i* @bond:N~_OH @atom:*_bN~*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:N~_ON @atom:*_bN~*_a*_d*_i* @atom:*_bON*_a*_d*_i* @bond:N~_OS @atom:*_bN~*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:N~_S~ @atom:*_bN~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:O2_P~ @atom:*_bO2*_a*_d*_i* @atom:*_bP~*_a*_d*_i* @bond:OA_CR @atom:*_bOA*_a*_d*_i* @atom:*_bCR*_a*_d*_i* @bond:OA_NB @atom:*_bOA*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:OH_CO @atom:*_bOH*_a*_d*_i* @atom:*_bCO*_a*_d*_i* @bond:OH_P~ @atom:*_bOH*_a*_d*_i* @atom:*_bP~*_a*_d*_i* @bond:OS_CR @atom:*_bOS*_a*_d*_i* @atom:*_bCR*_a*_d*_i* @bond:OS_Cl @atom:*_bOS*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:OS_NB @atom:*_bOS*_a*_d*_i* @atom:*_bNB*_a*_d*_i* @bond:OS_OH @atom:*_bOS*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:OS_OS @atom:*_bOS*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:OS_P~ @atom:*_bOS*_a*_d*_i* @atom:*_bP~*_a*_d*_i* @bond:O~_P~ @atom:*_bO~*_a*_d*_i* @atom:*_bP~*_a*_d*_i* @bond:SY_C3 @atom:*_bSY*_a*_d*_i* @atom:*_bC3*_a*_d*_i* @bond:SY_C8 @atom:*_bSY*_a*_d*_i* @atom:*_bC8*_a*_d*_i* @bond:SY_CA @atom:*_bSY*_a*_d*_i* @atom:*_bCA*_a*_d*_i* @bond:SY_CM @atom:*_bSY*_a*_d*_i* @atom:*_bCM*_a*_d*_i* @bond:SY_CT @atom:*_bSY*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:SY_F~ @atom:*_bSY*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:SY_NT @atom:*_bSY*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:SY_N~ @atom:*_bSY*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:SY_OH @atom:*_bSY*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:SY_OS @atom:*_bSY*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:SY_OY @atom:*_bSY*_a*_d*_i* @atom:*_bOY*_a*_d*_i* @bond:SZ_CT @atom:*_bSZ*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:SZ_OY @atom:*_bSZ*_a*_d*_i* @atom:*_bOY*_a*_d*_i* @bond:Si_Br @atom:*_bSi*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:Si_CA @atom:*_bSi*_a*_d*_i* @atom:*_bCA*_a*_d*_i* @bond:Si_CT @atom:*_bSi*_a*_d*_i* @atom:*_bCT*_a*_d*_i* @bond:Si_Cl @atom:*_bSi*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:Si_F~ @atom:*_bSi*_a*_d*_i* @atom:*_bF~*_a*_d*_i* @bond:Si_H~ @atom:*_bSi*_a*_d*_i* @atom:*_bH~*_a*_d*_i* @bond:Si_I~ @atom:*_bSi*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:Si_NT @atom:*_bSi*_a*_d*_i* @atom:*_bNT*_a*_d*_i* @bond:Si_OH @atom:*_bSi*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:Si_OS @atom:*_bSi*_a*_d*_i* @atom:*_bOS*_a*_d*_i* @bond:Si_P~ @atom:*_bSi*_a*_d*_i* @atom:*_bP~*_a*_d*_i* @bond:Si_Si @atom:*_bSi*_a*_d*_i* @atom:*_bSi*_a*_d*_i* @bond:Si_S~ @atom:*_bSi*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:S~_S~ @atom:*_bS~*_a*_d*_i* @atom:*_bS~*_a*_d*_i* @bond:U~_OU @atom:*_bU~*_a*_d*_i* @atom:*_bOU*_a*_d*_i* @bond:XB_Br @atom:*_bXB*_a*_d*_i* @atom:*_bBr*_a*_d*_i* @bond:XC_Cl @atom:*_bXC*_a*_d*_i* @atom:*_bCl*_a*_d*_i* @bond:XI_I~ @atom:*_bXI*_a*_d*_i* @atom:*_bI~*_a*_d*_i* @bond:Zn_N~ @atom:*_bZn*_a*_d*_i* @atom:*_bN~*_a*_d*_i* @bond:Zn_OH @atom:*_bZn*_a*_d*_i* @atom:*_bOH*_a*_d*_i* @bond:tipO_tipH @atom:*_btipO*_a*_d*_i* @atom:*_btipH*_a*_d*_i* @bond:spcO_spcH @atom:*_bspcO*_a*_d*_i* @atom:*_bspcH*_a*_d*_i* @bond:opcO_opcH @atom:*_bopcO*_a*_d*_i* @atom:*_bopcH*_a*_d*_i* } # (end of bonds by type) # ------- Angle Interactions: ------- # https://docs.lammps.org/angle_harmonic.html # Syntax: # angle_coeff AngleTypeName parameters... write_once("In Settings") { angle_coeff @angle:C£_C2_CH 63.0 115.6 # TRP(OL) angle_coeff @angle:C£_CB_CA 85. 134.9 # TRP(OL) angle_coeff @angle:C£_CB_CC 85. 108.8 # TRP(OL) angle_coeff @angle:C£_CB_CD 85. 134.9 # TRP(OL) angle_coeff @angle:C£_CB_CN 85. 108.8 # TRP(OL) angle_coeff @angle:C£_CC_NA 70. 108.7 # TRP(OL) angle_coeff @angle:C£_CG_NA 70. 108.7 # TRP(OL) angle_coeff @angle:C£_CT_CT 63.0 115.6 # TRP(OL) angle_coeff @angle:C£_CT_HC 35. 109.5 # angle_coeff @angle:C2_C£_CB 70. 128.6 # TRP(OL) angle_coeff @angle:C2_C£_CC 70. 125. # TRP(OL) angle_coeff @angle:C2_C£_CG 70. 125. # TRP(OL) angle_coeff @angle:C2_C£_CW 70. 125. # TRP(OL) angle_coeff @angle:CB_C£_CG 85. 106.4 # TRP(OL) angle_coeff @angle:CB_C£_CT 70. 128.6 # TRP(OL) angle_coeff @angle:CB_C£_CW 85. 106.4 # TRP(OL) angle_coeff @angle:CT_C£_CW 70. 125. # TRP(OL) angle_coeff @angle:HC_C£_CB 35. 126.8 # angle_coeff @angle:HC_C£_CW 35. 126.8 # angle_coeff @angle:Br_CM_HC 60. 114.0 # wlj angle_coeff @angle:Br_CT_Br 78. 111.7 # wlj angle_coeff @angle:Br_Si_CT 35. 110.5 # wlj angle_coeff @angle:B~_OS_CT 92.6 108.6 # wlj - temp borate B3LYP angle_coeff @angle:C!_C!_NA 63. 116.6 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C!_C!_NC 70. 120.0 # wlj 11/28/17 angle_coeff @angle:C!_C=_C= 70. 118.1 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C!_C=_HA 35. 120.0 # wlj angle_coeff @angle:C!_CA_C! 63. 120. # wlj angle_coeff @angle:C!_CA_HA 35. 120. # wlj angle_coeff @angle:C!_CA_NC 70. 124.0 # wlj " " " " angle_coeff @angle:C!_CA_OH 70. 120. # MKD synonym for CA-CA-OH angle_coeff @angle:C!_CB_CB 85. 117.3 # ADE angle_coeff @angle:C!_CR_NA 70. 123.1 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C!_CR_NB 70. 125.2 # MKD MP2(full)/6-311G(d,p) changed from 130.0 angle_coeff @angle:C!_CR_OS 70. 122.0 # wlj 12/06 angle_coeff @angle:C!_CV_NB 35. 121.7 # wlj 6/13 angle_coeff @angle:C!_CW_NA 70. 121.6 # wlj angle_coeff @angle:C!_CW_NS 70. 121.6 # MKD synonym for C!-CW-NA angle_coeff @angle:C!_CW_OS 70. 117.3 # MKD MP2(full)/6-311G(d,p) changed from 121.6 angle_coeff @angle:C!_NA_CW 63. 125.2 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C!_NA_H~ 35. 118.0 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C!_NA_NB 63. 119.9 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C!_NC_DM 5.0 120.0 # wlj 8/07 angle_coeff @angle:C!_NC_NC 70. 117.0 # MKD synonym for CA-NC-NC angle_coeff @angle:C!_NE_C~ 63. 124.0 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:C!_NX_NB 63. 119.9 # MKD synonym for C!-NA-NB angle_coeff @angle:C!_N~_S~ 70. 117. # wlj angle_coeff @angle:C2_C2_C2 63.0 112.4 # PRO,LYS angle_coeff @angle:C2_C2_C3 63.0 112.4 # alkanes angle_coeff @angle:C2_C2_CA 63.0 112.4 # from C2-C2-C3 alkanes for SKF8 angle_coeff @angle:C2_C2_CH 63.0 112.4 # MET angle_coeff @angle:C2_C2_CO 63.0 112.4 # " angle_coeff @angle:C2_C2_F~ 50. 109.5 # angle_coeff @angle:C2_C2_N2 80.0 111.2 # ARG JCP 76, 1439 angle_coeff @angle:C2_C2_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 angle_coeff @angle:C2_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:C2_C2_N~ 80.0 111.2 # PRO JCP 76, 1439 angle_coeff @angle:C2_C2_OH 80.0 109.5 # alcohols angle_coeff @angle:C2_C2_OS 80.0 109.5 # THF fit angle_coeff @angle:C2_C2_S~ 50. 114.7 # MET SCHERAGA JPC 79,1428 angle_coeff @angle:C2_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C2_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C2_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C2_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C2_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C2_CA_CA 70. 120. # PHE(OL) angle_coeff @angle:C2_CA_CB 70. 128.6 # TRP(OL) angle_coeff @angle:C2_CA_CD 70. 120. # PHE(OL) angle_coeff @angle:C2_CC_CF 70. 131.9 # HIS(OL) angle_coeff @angle:C2_CC_CG 70. 129.05 # HIS(OL) angle_coeff @angle:C2_CC_CV 70. 131.9 # HIS(OL) angle_coeff @angle:C2_CC_CW 70. 129.05 # HIS(OL) angle_coeff @angle:C2_CC_NA 70. 122.2 # HIS(OL) angle_coeff @angle:C2_CC_NB 70. 121.05 # HIS(OL) angle_coeff @angle:C2_CD_CD 70. 120. # PHE(OL) angle_coeff @angle:C2_CH_C2 63.0 112.4 # alkanes angle_coeff @angle:C2_CH_C3 63.0 112.4 # alkanes angle_coeff @angle:C2_CH_CA 63.0 112.4 # from C2-CH-C3 alkanes for SKF8 angle_coeff @angle:C2_CH_CH 63.0 111.5 # SUG,ILE angle_coeff @angle:C2_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:C2_CH_N~ 80.0 109.7 # ALA JACS 94, 2657 angle_coeff @angle:C2_CH_N§ 80.0 109.5 # SUG angle_coeff @angle:C2_CH_OH 80.0 109.5 # alcohols angle_coeff @angle:C2_CH_OS 80.0 109.5 # SUG angle_coeff @angle:C2_CO_OS 80.0 109.5 # " angle_coeff @angle:C2_CS_CC 70. 125. # angle_coeff @angle:C2_CS_CG 70. 125. # angle_coeff @angle:C2_CS_CW 70. 125. # angle_coeff @angle:C2_CT_C2 40. 109.5 # angle_coeff @angle:C2_CT_C3 40. 109.5 # angle_coeff @angle:C2_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:C2_C~_N~ 70. 116.6 # GLY GELIN angle_coeff @angle:C2_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 angle_coeff @angle:C2_C~_O~ 80. 120.4 # ASN(OL) GELIN angle_coeff @angle:C2_N2_CA 50. 123.2 # ARG(OL) angle_coeff @angle:C2_N2_H2 35. 118.4 # ARG(OL) angle_coeff @angle:C2_N2_H3 35. 118.4 # ARG(OL) angle_coeff @angle:C2_N3_H3 35. 109.5 # LYS angle_coeff @angle:C2_NT_C2 51.8 107.2 # " angle_coeff @angle:C2_NT_C3 51.8 107.2 # " angle_coeff @angle:C2_NT_H~ 43.2 108.1 # wlj MM3 based angle_coeff @angle:C2_N~_C3 50. 121.9 # angle_coeff @angle:C2_N~_CH 50. 118. # PRO(OL) DETAR JACS 99,1232 angle_coeff @angle:C2_N~_H~ 38. 118.4 # AA(OL) angle_coeff @angle:C2_OH_HO 55.0 108.5 # SUG,SER(OL,mod) angle_coeff @angle:C2_OS_C2 100.0 111.8 # DME based angle_coeff @angle:C2_OS_C3 100.0 111.8 # DME based angle_coeff @angle:C2_OS_CO 100.0 113.0 # " angle_coeff @angle:C2_OS_HO 55.0 108.5 # SUG angle_coeff @angle:C2_OS_P~ 100.0 120.5 # SUG(OL) angle_coeff @angle:C2_SH_HS 44. 96.0 # CYS(OL) angle_coeff @angle:C2_SH_LP 150. 96.7 # angle_coeff @angle:C2_S~_C3 62. 98.9 # MET(OL) angle_coeff @angle:C2_S~_LP 150. 96.7 # angle_coeff @angle:C2_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 angle_coeff @angle:C3_C2_C3 63.0 112.4 # alkanes angle_coeff @angle:C3_C2_CH 63.0 112.4 # ILE angle_coeff @angle:C3_C2_CO 63.0 112.4 # " angle_coeff @angle:C3_C2_CT 63.0 112.4 # from C3-C2-CH ILE, alkanes for SKF8 angle_coeff @angle:C3_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:C3_C2_OH 80.0 109.5 # alcohols angle_coeff @angle:C3_C2_OS 80.0 109.5 # MEE angle_coeff @angle:C3_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C3_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C3_CH_C3 63.0 111.5 # VAL angle_coeff @angle:C3_CH_CH 63.0 111.5 # ILE angle_coeff @angle:C3_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:C3_CH_N~ 80. 109.5 # ** angle_coeff @angle:C3_CH_OH 80.0 109.5 # THR angle_coeff @angle:C3_CH_OS 80.0 109.5 # wlj - guess angle_coeff @angle:C3_CM_CJ 85. 119.7 # THY angle_coeff @angle:C3_CO_C3 40.0 109.5 # " angle_coeff @angle:C3_CO_OS 80.0 109.5 # " angle_coeff @angle:C3_CT_C3 40. 109.5 # angle_coeff @angle:C3_CT_C~ 63. 109.5 # from CA-CT-CT angle_coeff @angle:C3_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:C3_C~_N~ 70. 116.6 # ACET(OL) BENEDETTI angle_coeff @angle:C3_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 angle_coeff @angle:C3_C~_O~ 80. 120.4 # ACET(OL) angle_coeff @angle:C3_N2_CA 50. 123.2 # ARG(OL) angle_coeff @angle:C3_N2_H2 35. 118.4 # ARG(OL) angle_coeff @angle:C3_N3_H3 35. 109.5 # angle_coeff @angle:C3_NT_C3 51.8 107.2 # " angle_coeff @angle:C3_NT_H~ 43.2 108.1 # wlj MM3 based angle_coeff @angle:C3_N~_H~ 38. 118.4 # TEST!!!!!!! angle_coeff @angle:C3_N§_CB 70. 125.8 # 9 methylated guan,aden angle_coeff @angle:C3_N§_CE 70. 128.8 # Methylated purines angle_coeff @angle:C3_N§_CK 70. 128.8 # angle_coeff @angle:C3_OH_HO 55.0 108.5 # SUG,SER(OL,mod) angle_coeff @angle:C3_OS_CO 100.0 113.0 # " angle_coeff @angle:C3_OS_P~ 100.0 120.5 # DMPhos based angle_coeff @angle:C3_SH_HS 44. 96.0 # CYS(OL) angle_coeff @angle:C3_SH_LP 150. 96.7 # angle_coeff @angle:C3_S~_LP 150. 96.7 # angle_coeff @angle:C3_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 angle_coeff @angle:C7_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C7_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C7_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C7_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C7_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C8_SY_C3 62. 98.9 # angle_coeff @angle:C9_C7_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C7_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C7_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C7_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C7_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C7_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C8_C2 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C8_C3 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C8_C7 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C8_C8 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C8_CH 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C8_CT 70. 118. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:C9_C8_SY 70. 118. # angle_coeff @angle:C=_C!_C! 63. 123.9 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C=_C!_CR 63. 126.0 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C=_C!_CS 63. 124.2 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C=_C!_CW 63. 124.7 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C=_C!_NA 70. 119.6 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C=_C!_NX 63. 123.8 # MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone angle_coeff @angle:C=_C=_CT 70. 124.0 # wlj angle_coeff @angle:C=_C=_HA 35. 120.0 # wlj angle_coeff @angle:C=_C=_HC 35. 120.0 # wlj angle_coeff @angle:C=_CA_NC 70. 121.5 # angle_coeff @angle:C=_CM_CM 85. 117.0 # angle_coeff @angle:C=_CM_C~ 85. 121.7 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C=_CM_HA 35. 120.0 # wlj angle_coeff @angle:C=_CM_HC 35. 120.0 # wlj angle_coeff @angle:C=_CM_OH 70. 123. # wlj angle_coeff @angle:C=_CM_OS 70. 123. # wlj angle_coeff @angle:C=_CT_HC 35. 109.5 # wlj angle_coeff @angle:C=_CZ_CZ 160. 180. # wlj angle_coeff @angle:C=_CZ_NZ 150. 180. # wlj angle_coeff @angle:C=_C|_CT 70. 124.0 # wlj angle_coeff @angle:C=_C|_HC 35. 120.0 # wlj angle_coeff @angle:C=_C~_CT 70. 116. # wlj angle_coeff @angle:C=_C~_HC 80. 116. # wlj angle_coeff @angle:C=_C~_O~ 80. 124. # wlj angle_coeff @angle:C=_N~_H~ 35. 119.8 # wlj angle_coeff @angle:CA_Br_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CA_Br_XB 200. 180.0 # wlj 9/11 halogen bonding angle_coeff @angle:CA_C!_C! 63. 120. # wlj angle_coeff @angle:CA_C!_CA 63. 120. # wlj angle_coeff @angle:CA_C!_CB 63. 120. # wlj angle_coeff @angle:CA_C!_CR 63. 120. # wlj angle_coeff @angle:CA_C!_CS 63. 120. # wlj angle_coeff @angle:CA_C!_CU 63. 120. # wlj angle_coeff @angle:CA_C!_CV 63. 120. # wlj angle_coeff @angle:CA_C!_CW 63. 120. # wlj angle_coeff @angle:CA_C!_NC 70. 124.0 # wlj " " " " angle_coeff @angle:CA_C!_NE 63. 120.0 # MKD angle_coeff @angle:CA_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 angle_coeff @angle:CA_C=_CM 85. 117.0 # angle_coeff @angle:CA_C=_HC 35. 123.3 # angle_coeff @angle:CA_CA_Br 75. 120.0 # wlj angle_coeff @angle:CA_CA_C! 63. 120. # wlj angle_coeff @angle:CA_CA_C= 70. 124. # wlj angle_coeff @angle:CA_CA_CA 63. 120. # PHE(OL) angle_coeff @angle:CA_CA_CB 63. 120. # wlj angle_coeff @angle:CA_CA_CC 85. 120. # Added DSM (from CA-CA-CA) angle_coeff @angle:CA_CA_CM 70. 124. # wlj/mp angle_coeff @angle:CA_CA_CN 85. 120. # TRP(OL) angle_coeff @angle:CA_CA_CT 70. 120. # PHE(OL) angle_coeff @angle:CA_CA_CW 70. 107.4 # wlj 1/97 based on pyrrole angle_coeff @angle:CA_CA_CY 70. 120.7 # " angle_coeff @angle:CA_CA_CZ 70. 120. # wlj angle_coeff @angle:CA_CA_Cl 75. 120.0 # wlj angle_coeff @angle:CA_CA_C| 70. 124. # wlj/mp angle_coeff @angle:CA_CA_DM 10.0 90. # dummy angle_coeff @angle:CA_CA_F~ 80. 120.0 # wlj angle_coeff @angle:CA_CA_HA 35. 120. # angle_coeff @angle:CA_CA_I~ 75. 120.0 # wlj angle_coeff @angle:CA_CA_N2 70. 120.1 # wlj angle_coeff @angle:CA_CA_N3 70. 120. # wlj anilinium angle_coeff @angle:CA_CA_NA 70. 108.7 # TRP(OL) angle_coeff @angle:CA_CA_NB 70. 108.7 # Added DSM (from CA-CA-NA) angle_coeff @angle:CA_CA_NC 70. 124.0 # wlj " " " " angle_coeff @angle:CA_CA_NO 85. 120.0 # wlj nitro angle_coeff @angle:CA_CA_NT 70. 120. # wlj/rr anilines angle_coeff @angle:CA_CA_NZ 80. 120. # wlj 10/04 " angle_coeff @angle:CA_CA_N~ 70. 120.0 # Added DSM (from CA-CA-NA) angle_coeff @angle:CA_CA_OH 70. 120. # angle_coeff @angle:CA_CA_OS 70. 120. # wlj angle_coeff @angle:CA_CA_SH 70. 120. # wlj angle_coeff @angle:CA_CA_Si 45. 121.0 # wlj angle_coeff @angle:CA_CB_CA 85. 134.9 # TRP(OL) angle_coeff @angle:CA_CB_CB 85. 117.3 # ADE angle_coeff @angle:CA_CB_CC 85. 108.8 # TRP(OL) angle_coeff @angle:CA_CB_CN 85. 116.2 # TRP angle_coeff @angle:CA_CB_CT 70. 120. # Added DSM (from CA-CA-CT) angle_coeff @angle:CA_CB_NB 70. 132.4 # ADE angle_coeff @angle:CA_CB_NC 70. 118.4 # wlj 7/14 angle_coeff @angle:CA_CC_NA 70. 132.8 # TRP(OL) angle_coeff @angle:CA_CD_CD 85. 120. # PHE angle_coeff @angle:CA_CF_F~ 50. 109.5 # wlj angle_coeff @angle:CA_CH_OS 80.0 109.5 # SUG from AMBER/BOSS for SKF8 angle_coeff @angle:CA_CJ_CJ 85. 117.0 # CYT angle_coeff @angle:CA_CM_CM 85. 117.0 # angle_coeff @angle:CA_CM_CT 85. 119.7 # wlj/mp angle_coeff @angle:CA_CM_HC 35. 123.3 # angle_coeff @angle:CA_CN_CB 85. 122.7 # TRP angle_coeff @angle:CA_CN_NA 70. 132.8 # TRP(OL) angle_coeff @angle:CA_CT_Br 69. 110.0 # wlj angle_coeff @angle:CA_CT_C2 63.0 114.0 # " angle_coeff @angle:CA_CT_CA 40.0 109.5 # " angle_coeff @angle:CA_CT_CT 63. 114. # PHE(OL) SCH JPC 79,2379 angle_coeff @angle:CA_CT_C~ 63.0 112.0 # wlj angle_coeff @angle:CA_CT_F~ 50. 109.5 # wlj angle_coeff @angle:CA_CT_HC 35. 109.5 # angle_coeff @angle:CA_CT_NA 80.0 111.2 # wlj angle_coeff @angle:CA_CT_NT 80.0 111.2 # wlj angle_coeff @angle:CA_CT_N~ 80.0 111.2 # MKD parameter taken from CA-CT-NT angle_coeff @angle:CA_CT_OH 50. 109.5 # wlj angle_coeff @angle:CA_CT_OS 50. 109.5 # angle_coeff @angle:CA_CT_P~ 43. 109.5 # " angle_coeff @angle:CA_CT_S~ 50. 114.7 # wlj angle_coeff @angle:CA_CU_HA 35. 128.6 # " angle_coeff @angle:CA_CV_CB 70. 116.0 # wlj 6/14 ai angle_coeff @angle:CA_CV_NB 70. 111.0 # wlj angle_coeff @angle:CA_CW_NA 70. 121.6 # wlj angle_coeff @angle:CA_CY_O^ 37.5 114.0 # " angle_coeff @angle:CA_CZ_CZ 160. 180. # wlj angle_coeff @angle:CA_CZ_NZ 150. 180. # wlj angle_coeff @angle:CA_Cl_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CA_Cl_XC 200. 180.0 # wlj 9/11 angle_coeff @angle:CA_C|_C| 85. 117.0 # angle_coeff @angle:CA_C|_HC 35. 123.3 # angle_coeff @angle:CA_C~_CA 85. 120. # TYR(OL) GELIN angle_coeff @angle:CA_C~_HC 35. 115.0 # wlj angle_coeff @angle:CA_C~_N~ 70. 115.5 # wlj 8/97 benzamide angle_coeff @angle:CA_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 angle_coeff @angle:CA_C~_OH 70. 120. # TYR(OL) GELIN angle_coeff @angle:CA_C~_O~ 80. 120.4 # wlj angle_coeff @angle:CA_F~_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CA_I~_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CA_I~_XI 200. 180.0 # wlj 9/11 angle_coeff @angle:CA_N2_CA 50. 121.9 # wlj angle_coeff @angle:CA_N2_CT 50. 123.2 # ARG(OL) angle_coeff @angle:CA_N2_H2 35. 120. # ADE,CYT,GUA,ARG angle_coeff @angle:CA_N2_H3 35. 120. # ADE,CYT,GUA,ARG angle_coeff @angle:CA_N2_H~ 35. 120. # ARG(OL) angle_coeff @angle:CA_N3_CT 55. 114.0 # wlj angle_coeff @angle:CA_N3_H3 35. 109.5 # wlj anilinium angle_coeff @angle:CA_NA_CA 70. 125.2 # Added DSM (from C -NA-CA) angle_coeff @angle:CA_NA_CC 70. 111.6 # TRP(OL) angle_coeff @angle:CA_NA_CK 70. 109.8 # wlj angle_coeff @angle:CA_NA_H~ 35. 118.0 # GUA angle_coeff @angle:CA_NB_CA 70. 125.2 # Added DSM (from C -NA-CA) angle_coeff @angle:CA_NC_C! 70. 117.0 # wlj " " " " angle_coeff @angle:CA_NC_CA 70. 117.0 # wlj " " " " angle_coeff @angle:CA_NC_CB 70. 112.2 # GUA angle_coeff @angle:CA_NC_CI 70. 118.6 # ADE angle_coeff @angle:CA_NC_CQ 70. 118.6 # angle_coeff @angle:CA_NC_CT 50. 118. # wlj angle_coeff @angle:CA_NC_DM 5.0 120.0 # wlj 8/07 angle_coeff @angle:CA_NC_H~ 35. 113.0 # jtr: neutral ARG angle_coeff @angle:CA_NC_NC 70. 117.0 # wlj pyridazine angle_coeff @angle:CA_NO_ON 80. 117.5 # wlj nitro angle_coeff @angle:CA_NT_CA 50.0 116.0 # wlj anilines 9/06 angle_coeff @angle:CA_NT_CT 50.0 116.0 # wlj anilines 9/06 angle_coeff @angle:CA_NT_CY 50. 109.5 # nev, copy from CA-NT-CT rcr HIVRT angle_coeff @angle:CA_NT_C~ 63.0 112.0 # nev, copy from CA-CT-C rcr HIVRT angle_coeff @angle:CA_NT_DM 10.0 109.5 # wlj angle_coeff @angle:CA_NT_H~ 35.0 116.0 # wlj anilines 9/06 angle_coeff @angle:CA_NT_SY 50.0 108.6 # nev, copy from CT-CT-SY rcr HIVRT angle_coeff @angle:CA_NY_CT 50. 120.5 # jtr: neutral ARG angle_coeff @angle:CA_NY_H~ 50. 112.5 # jtr: neutral ARG angle_coeff @angle:CA_NZ_CZ 170. 180. # wlj 10/04 " angle_coeff @angle:CA_N~_CA 70. 118.0 # wlj pyridine N-oxide angle_coeff @angle:CA_N~_CS 70. 118.0 # wlj angle_coeff @angle:CA_N~_CT 50. 118. # wlj angle_coeff @angle:CA_N~_CU 70. 118.0 # wlj angle_coeff @angle:CA_N~_CW 70. 118.0 # wlj angle_coeff @angle:CA_N~_H~ 35. 119.8 # Added DSM (from C -N -H) angle_coeff @angle:CA_N~_ON 70. 121.0 # wlj " " " " angle_coeff @angle:CA_OH_DM 10.0 109.47 # wlj angle_coeff @angle:CA_OH_HO 35. 113.0 # angle_coeff @angle:CA_OS_C2 100.0 111.8 # AMBER(MMOD) 9/9/91 angle_coeff @angle:CA_OS_CA 75. 116.3 # MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 angle_coeff @angle:CA_OS_DM 10.0 109.47 # wlj angle_coeff @angle:CA_OS_P~ 100.0 120.5 # mll angle_coeff @angle:CA_OS_SY 62.0 123.0 # angle_coeff @angle:CA_P~_OH 45.0 109.5 # wlj 11/95 angle_coeff @angle:CA_P~_OS 45.0 109.5 # wlj 11/95 angle_coeff @angle:CA_P~_O~ 45.0 109.5 # wlj 11/95 angle_coeff @angle:CA_SH_HS 50. 96.0 # wlj angle_coeff @angle:CA_SY_CT 62.0 102.0 # angle_coeff @angle:CA_SY_F~ 62.0 96.1 # wlj 9/19 angle_coeff @angle:CA_SY_OY 74. 107.2 # wlj 9/19 angle_coeff @angle:CA_Si_CT 40. 112.5 # wlj angle_coeff @angle:CA_S~_CM 62. 104.2 # hept, adjusted from CT-S -CT rcr HIVRT angle_coeff @angle:CA_S~_CT 65. 97.0 # thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) angle_coeff @angle:CB_C!_C! 63. 120. # wlj angle_coeff @angle:CB_CA_CB 63. 120. # wlj angle_coeff @angle:CB_CA_CT 70. 128.6 # angle_coeff @angle:CB_CA_CW 63.0 106.4 # angle_coeff @angle:CB_CA_HA 35. 120.0 # angle_coeff @angle:CB_CA_N2 70. 123.5 # ADE angle_coeff @angle:CB_CA_NA 70. 108.7 # Added DSM (from CA-CA-NA) angle_coeff @angle:CB_CA_NC 70. 117.3 # ADE angle_coeff @angle:CB_CB_CB 63. 120. # wlj angle_coeff @angle:CB_CB_CC 85. 120. # Added DSM (from CA-CA-CA) angle_coeff @angle:CB_CB_CS 70. 107.3 # " angle_coeff @angle:CB_CB_CT 70. 120. # Added DSM (from CA-CA-CT) angle_coeff @angle:CB_CB_NA 70. 106.2 # wlj angle_coeff @angle:CB_CB_NB 70. 111.0 # GUA,ADE angle_coeff @angle:CB_CB_NC 70. 127.7 # GUA,ADE angle_coeff @angle:CB_CB_N~ 70. 127.7 # wlj angle_coeff @angle:CB_CB_N§ 70. 106.2 # GUA,ADE angle_coeff @angle:CB_CC_CA 85. 122.7 # TRP angle_coeff @angle:CB_CC_CD 85. 122.7 # TRP angle_coeff @angle:CB_CC_NA 70. 104.4 # angle_coeff @angle:CB_CD_CD 85. 120. # TRP(OL) angle_coeff @angle:CB_CN_CD 85. 122.7 # TRP angle_coeff @angle:CB_CN_NA 70. 104.4 # angle_coeff @angle:CB_CS_CG 85. 106.4 # angle_coeff @angle:CB_CS_CS 70. 107.3 # " angle_coeff @angle:CB_CS_CT 70. 128.6 # angle_coeff @angle:CB_CS_CW 85. 106.4 # angle_coeff @angle:CB_CS_HA 35. 120.0 # bhap, copy from CB-CA-HA rcr HIVRT angle_coeff @angle:CB_CT_CT 63. 114. # Added DSM (from CA-CT-CT) angle_coeff @angle:CB_CT_HC 35. 109.5 # Added DSM (from CA-CT-HC) angle_coeff @angle:CB_CV_NA 70. 111.3 # GUA angle_coeff @angle:CB_CV_NB 70. 111.0 # wlj 6/14 ai angle_coeff @angle:CB_C~_NA 70. 111.3 # GUA angle_coeff @angle:CB_C~_N~ 70. 111.3 # wlj angle_coeff @angle:CB_C~_O~ 80. 125.0 # GUA wlj changed from 128.8 5/17 angle_coeff @angle:CB_NA_CK 70. 105.4 # wlj angle_coeff @angle:CB_NA_CR 70. 109.8 # wlj angle_coeff @angle:CB_NA_CT 70. 125.8 # wlj angle_coeff @angle:CB_NA_CW 70. 109.8 # wlj " " " " angle_coeff @angle:CB_NA_H~ 30. 125.8 # wlj angle_coeff @angle:CB_NA_NB 56. 113.1 # " angle_coeff @angle:CB_NB_CE 70. 103.8 # GUA,ADE angle_coeff @angle:CB_NB_CK 70. 103.8 # angle_coeff @angle:CB_NC_C! 70. 117.0 # wlj " " " " angle_coeff @angle:CB_NC_CI 70. 111.0 # ADE angle_coeff @angle:CB_NC_CQ 70. 111.0 # angle_coeff @angle:CB_N§_CE 70. 105.4 # GUA,ADE angle_coeff @angle:CB_N§_CH 70. 125.8 # GUA,ADE angle_coeff @angle:CB_N§_CK 70. 105.4 # angle_coeff @angle:CB_N§_CO 70. 125.8 # jtr (12/7/01) angle_coeff @angle:CB_N§_CT 70. 125.8 # angle_coeff @angle:CB_N§_H~ 30. 125.8 # angle_coeff @angle:CB_OS_DM 10.0 125. # wlj angle_coeff @angle:CB_S~_CB 74. 97.0 # wlj angle_coeff @angle:CB_S~_N~ 74. 92.4 # wlj angle_coeff @angle:CC_C2_CH 63.0 113.1 # HIS(OL) angle_coeff @angle:CC_CA_HA 35. 120.0 # angle_coeff @angle:CC_CF_NB 70. 109.9 # HIS(OL) angle_coeff @angle:CC_CG_NA 70. 105.9 # HIS(OL) angle_coeff @angle:CC_CT_CT 63.0 113.1 # HIS(OL) angle_coeff @angle:CC_CT_HC 35. 109.5 # angle_coeff @angle:CC_NA_CC 70. 111.6 # TRP(OL) angle_coeff @angle:CC_NA_CP 70. 107.30 # HIS(OL) angle_coeff @angle:CC_NA_CR 70. 120.00 # HIS(OL) angle_coeff @angle:CC_NA_H~ 35. 120.00 # HIS(OL) angle_coeff @angle:CC_NB_CP 70. 105.3 # HIS(OL) angle_coeff @angle:CC_NB_CR 70. 117.0 # HIS(OL) angle_coeff @angle:CD_C2_CH 63. 114. # PHE(OL) SCH JPC 79,2379 angle_coeff @angle:CD_CA_CD 85. 120. # PHE(OL) angle_coeff @angle:CD_CB_CN 85. 116.2 # TRP angle_coeff @angle:CD_CC_NA 70. 132.8 # TRP(OL) angle_coeff @angle:CD_CD_CC 85. 120. # TRP(OL) angle_coeff @angle:CD_CD_CD 85. 120. # PHE(OL) angle_coeff @angle:CD_CD_CN 85. 120. # TRP(OL) angle_coeff @angle:CD_CN_NA 70. 132.8 # TRP(OL) angle_coeff @angle:CD_C~_CD 85. 120. # TYR(OL) GELIN angle_coeff @angle:CD_C~_OH 70. 120. # TYR(OL) GELIN angle_coeff @angle:CE_N§_CH 70. 128.8 # GUA,ADE angle_coeff @angle:CE_N§_CT 70. 128.8 # angle_coeff @angle:CE_N§_H~ 35. 127.3 # angle_coeff @angle:CF_CC_NA 70. 105.9 # HIS(OL) angle_coeff @angle:CF_CF_CF 58.35 112.7 # wlj angle_coeff @angle:CF_CF_F~ 50. 109.5 # wlj angle_coeff @angle:CF_NB_CP 70. 105.3 # HIS(OL) angle_coeff @angle:CF_NB_CR 70. 105.3 # HIS(OL) angle_coeff @angle:CG_CC_NA 70. 108.75 # HIS(OL) angle_coeff @angle:CG_CC_NB 70. 109.9 # HIS(OL) angle_coeff @angle:CG_NA_CN 70. 111.6 # TRP(OL) angle_coeff @angle:CG_NA_CP 70. 107.3 # HIS(OL) angle_coeff @angle:CG_NA_CR 70. 107.3 # HIS(OL) angle_coeff @angle:CG_NA_H~ 35. 126.35 # HIS(OL) angle_coeff @angle:CH_C2_CH 63.0 112.4 # SUG,LEU angle_coeff @angle:CH_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:CH_C2_OH 80.0 109.5 # SER,end sugar angle_coeff @angle:CH_C2_OS 80.0 109.5 # SUG angle_coeff @angle:CH_C2_SH 50.0 108.6 # CYS angle_coeff @angle:CH_C2_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 angle_coeff @angle:CH_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CH_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CH_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CH_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CH_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CH_CA_CA 70. 120. # from C2-CA-CA PHE(OL) for SKF8 angle_coeff @angle:CH_CH_CH 63.0 111.5 # SUG angle_coeff @angle:CH_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:CH_CH_N~ 80.0 109.7 # ILE JACS 94, 2657 angle_coeff @angle:CH_CH_N§ 80.0 109.5 # SUG angle_coeff @angle:CH_CH_OH 80.0 109.5 # THR,end sugar angle_coeff @angle:CH_CH_OS 80.0 109.5 # SUG angle_coeff @angle:CH_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:CH_C~_N~ 70. 116.6 # AA(OL) angle_coeff @angle:CH_C~_O2 65. 117. # AA(OL) SCH JPC 79,2379 angle_coeff @angle:CH_C~_OH 70. 115. # ACID(OL) SCH JPC 79,2379 angle_coeff @angle:CH_C~_OS 81. 111.4 # from FK506, SKF8 angle_coeff @angle:CH_C~_O~ 80. 120.4 # AA(OL) angle_coeff @angle:CH_NT_C2 51.8 107.2 # " angle_coeff @angle:CH_NT_C3 51.8 107.2 # " angle_coeff @angle:CH_NT_CH 51.8 107.2 # " angle_coeff @angle:CH_NT_H~ 43.2 108.1 # wlj MM3 based angle_coeff @angle:CH_N~_H~ 38. 118.4 # AA(OL) angle_coeff @angle:CH_N§_CJ 70. 121.2 # URA,CYT angle_coeff @angle:CH_N§_CK 70. 128.8 # angle_coeff @angle:CH_OH_HO 55.0 108.5 # THR(OL),SUG angle_coeff @angle:CH_OS_CH 100.0 111.8 # SUG(dme based) angle_coeff @angle:CH_OS_CO 100.0 113.0 # " angle_coeff @angle:CH_OS_HO 55.0 108.5 # SUG angle_coeff @angle:CH_OS_P~ 100.0 120.5 # SUG angle_coeff @angle:CJ_CA_N2 70. 120.1 # CYT angle_coeff @angle:CJ_CA_NC 70. 121.5 # CYT angle_coeff @angle:CJ_CJ_N§ 70. 121.2 # CYT angle_coeff @angle:CJ_CM_CT 85. 119.7 # angle_coeff @angle:CJ_C~_NA 70. 114.1 # URA angle_coeff @angle:CJ_C~_O~ 80. 125.3 # URA angle_coeff @angle:CJ_N§_CT 70. 121.2 # angle_coeff @angle:CJ_N§_H~ 35. 119.2 # angle_coeff @angle:CK_NA_CT 70. 128.8 # wlj angle_coeff @angle:CK_NA_H~ 30. 128.8 # wlj angle_coeff @angle:CK_N§_CO 70. 128.8 # jtr (12/7/01) angle_coeff @angle:CK_N§_CT 70. 128.8 # angle_coeff @angle:CK_N§_H~ 30. 128.8 # angle_coeff @angle:CM_Br_XB 200. 180.0 # wlj 9/11 halogen bonding angle_coeff @angle:CM_C=_C= 70. 124.0 # wlj angle_coeff @angle:CM_C=_CT 70. 124.0 # wlj angle_coeff @angle:CM_C=_C~ 70. 118.7 # wlj angle_coeff @angle:CM_C=_HA 35. 120.0 # wlj angle_coeff @angle:CM_C=_HC 35. 120.0 # wlj angle_coeff @angle:CM_C=_N= 70. 121.2 # angle_coeff @angle:CM_C=_NC 70. 121.5 # angle_coeff @angle:CM_C=_N~ 70. 120.1 # angle_coeff @angle:CM_CA_N2 70. 120.1 # angle_coeff @angle:CM_CA_NA 70. 121.5 # copy from above for CytH+ (jtr 5-14-91) angle_coeff @angle:CM_CA_NC 70. 121.5 # angle_coeff @angle:CM_CJ_N§ 70. 121.2 # THY angle_coeff @angle:CM_CM_Br 75. 120.0 # wlj angle_coeff @angle:CM_CM_CT 70. 124.0 # wlj angle_coeff @angle:CM_CM_CY 70. 124.0 # hept, copy from CM-CM-CT rcr HIVRT angle_coeff @angle:CM_CM_CZ 70. 124.0 # wlj angle_coeff @angle:CM_CM_Cl 75. 121.5 # wlj angle_coeff @angle:CM_CM_F~ 80. 121.5 # wlj angle_coeff @angle:CM_CM_H4 35. 119.7 # angle_coeff @angle:CM_CM_HA 35. 120.0 # wlj angle_coeff @angle:CM_CM_HC 35. 120.0 # wlj angle_coeff @angle:CM_CM_NA 70. 121.2 # copy from above for CytH+ (jtr 5-14-91) angle_coeff @angle:CM_CM_N§ 70. 121.2 # angle_coeff @angle:CM_CM_OH 70. 123. # wlj angle_coeff @angle:CM_CM_OS 70. 123. # wlj angle_coeff @angle:CM_CT_CA 40.0 109.5 # hept, copy from CA-CT-CA rcr HIVRT angle_coeff @angle:CM_CT_CM 63. 112.4 # mwm angle_coeff @angle:CM_CT_CT 63.0 111.1 # " wlj angle_coeff @angle:CM_CT_F~ 50. 109.5 # wlj angle_coeff @angle:CM_CT_HC 35. 109.5 # angle_coeff @angle:CM_CY_CY 63. 114. # hept, copy from CA-CT-CT rcr HIVRT angle_coeff @angle:CM_CY_HC 35. 109.5 # hept, copy from CM-CT-HC rcr HIVRT angle_coeff @angle:CM_CZ_CZ 160. 180. # wlj angle_coeff @angle:CM_CZ_NZ 150. 180. # wlj angle_coeff @angle:CM_Cl_XC 200. 180.0 # wlj 9/11 angle_coeff @angle:CM_C~_NA 70. 114.1 # THY angle_coeff @angle:CM_C~_N~ 70. 115.5 # wlj angle_coeff @angle:CM_C~_O~ 80. 125.3 # THY angle_coeff @angle:CM_C°_CM 160. 180. # wlj 9/06 angle_coeff @angle:CM_C°_O~ 160. 180. # wlj 9/06 angle_coeff @angle:CM_I~_XI 200. 180.0 # wlj 9/11 angle_coeff @angle:CM_NA_H~ 35. 119.2 # copy from above for CytH+ (jtr 5-14-91) angle_coeff @angle:CM_NC_CB 70. 112.2 # GUA angle_coeff @angle:CM_NZ_NZ 100. 180.0 # wlj diazo angle_coeff @angle:CM_N~_H~ 35. 119.8 # wlj angle_coeff @angle:CM_N§_CO 70. 121.2 # jtr 12/11/01 angle_coeff @angle:CM_N§_CT 70. 121.2 # angle_coeff @angle:CM_N§_H~ 35. 119.2 # angle_coeff @angle:CM_OH_HO 35. 109.0 # wlj angle_coeff @angle:CM_OS_CA 75. 111.0 # hept, copy from CT-S -CT rcr HIVRT angle_coeff @angle:CN_CA_HA 35. 120.0 # angle_coeff @angle:CN_NA_CW 70. 111.6 # TRP(OL) angle_coeff @angle:CN_NA_H~ 35. 123.1 # TRP angle_coeff @angle:CO_CT_CT 58.35 112.7 # " : CT-CT-CT - wd 6/95 Glucose angle_coeff @angle:CO_CT_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose angle_coeff @angle:CO_CT_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose angle_coeff @angle:CO_OH_HO 55. 108.5 # " : CT-OH-HO - wd 6/95 Glucose angle_coeff @angle:CO_OS_CT 60. 109.5 # " : CT-OS-CT - wd 6/95 Glucose angle_coeff @angle:CP_C!_C= 63. 123.8 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_C!_CA 63. 120.5 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_C!_NA 63. 117.2 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_C!_NC 63. 116.8 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_CM_HC 35. 123.3 # angle_coeff @angle:CP_CS_C! 63. 123.6 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_CS_HA 35. 123.1 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_CT_HC 35.0 109.5 # JT-R 2014/04: thiophenes angle_coeff @angle:CP_NA_H~ 35. 126.35 # HIS(OL) angle_coeff @angle:CP_NT_CT 50.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 angle_coeff @angle:CP_NT_H~ 35.0 116.0 # JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 angle_coeff @angle:CP_OH_HO 35. 109.0 # JT-R 2014/04 hydroxy thiophene angle_coeff @angle:CP_OS_CT 60. 114.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ angle_coeff @angle:CP_SA_CP 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_SA_NB 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CP_SH_HS 60. 96.0 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ angle_coeff @angle:CP_S~_CT 60. 99.9 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ angle_coeff @angle:CQ_N2_H~ 35. 120. # wlj angle_coeff @angle:CQ_NC_C! 70. 118.6 # MKD synonym for CA-NC-CQ angle_coeff @angle:CQ_NC_CQ 70. 118.6 # wlj 1,3,5-triazine angle_coeff @angle:CQ_NC_DM 5. 119.8 # wlj angle_coeff @angle:CQ_NC_NC 70. 118.2 # MKD MP2(full)/6-311G(d,p) angle_coeff @angle:CQ_N~_H~ 35. 118.0 # wlj angle_coeff @angle:CR_C!_NA 63. 114.3 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:CR_C!_NC 70. 116.6 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:CR_CS_CW 70. 110.4 # wlj angle_coeff @angle:CR_NA_CT 70. 126.2 # MKD MP2/6-311G(d,p) angle_coeff @angle:CR_NA_H~ 35. 124.00 # HIS(OL) angle_coeff @angle:CR_NA_NB 56. 113.1 # " angle_coeff @angle:CR_NB_CB 70. 110.0 # wlj angle_coeff @angle:CR_NB_CR 70. 110.0 # JT-R thiadiazoles angle_coeff @angle:CR_NB_CV__2 70. 110.0 # HIS(OL) wlj 1/97 angle_coeff @angle:CR_NB_CV__1 70. 104.0 # wlj ai purine 6/14 angle_coeff @angle:CR_NB_CW 70. 110.0 # angle_coeff @angle:CR_NB_DM 10.0 125. # wlj angle_coeff @angle:CR_NB_NB 70. 109.0 # wlj 12/06 angle_coeff @angle:CR_NB_OA 70. 107.3 # JT-R oxatriazoles angle_coeff @angle:CR_NB_SA 70. 110.8 # JT-R thiatriazole angle_coeff @angle:CR_NC_CQ 70. 111.0 # wlj angle_coeff @angle:CR_OA_CR 70. 107.0 # wlj 12/06 angle_coeff @angle:CR_OS_CB 70. 106.5 # wlj furan angle_coeff @angle:CR_OS_CR 70. 107.0 # wlj 12/06 angle_coeff @angle:CR_OS_CW 70. 104.0 # " angle_coeff @angle:CR_OS_DM 10.0 125. # wlj angle_coeff @angle:CR_SA_CR 70. 92.2 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CR_SA_NB 70. 85.7 # JT-R thiatriazoles angle_coeff @angle:CR_SY_CT 62.0 102.0 # angle_coeff @angle:CR_S~_CB 74. 97.0 # wlj angle_coeff @angle:CR_S~_CW 74. 90.0 # wlj angle_coeff @angle:CR_S~_DM 10.0 130. # wlj angle_coeff @angle:CS_C!_NA 63. 116.8 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:CS_C!_NC 63. 117.0 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:CS_CB_CA 85. 134.9 # angle_coeff @angle:CS_CB_CC 85. 108.8 # angle_coeff @angle:CS_CB_CD 85. 134.9 # angle_coeff @angle:CS_CB_CN 85. 108.8 # angle_coeff @angle:CS_CP_C! 63. 127.7 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CS_CP_C= 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ angle_coeff @angle:CS_CP_CM 70. 128.5 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ angle_coeff @angle:CS_CP_CT 70. 128.5 # JT-R 2014/04 angle_coeff @angle:CS_CP_CY 70. 128.4 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ angle_coeff @angle:CS_CP_HA 35. 128.2 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CS_CP_NT 70. 128.6 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ angle_coeff @angle:CS_CP_OS 60. 128.0 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ angle_coeff @angle:CS_CP_SH 65. 127.1 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ angle_coeff @angle:CS_CP_S~ 65. 127.1 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ angle_coeff @angle:CS_CR_NA 70. 106.2 # wlj angle_coeff @angle:CS_CR_NC 70. 127.7 # wlj angle_coeff @angle:CS_CS_C! 70. 127.5 # " angle_coeff @angle:CS_CS_CP 70. 112.3 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:CS_CS_HA 35. 127.5 # " angle_coeff @angle:CS_CT_CT 63.0 115.6 # wlj angle_coeff @angle:CS_CT_HC 35. 109.5 # wlj angle_coeff @angle:CS_CU_CT 70. 129.4 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole angle_coeff @angle:CS_CW_C! 70. 132.1 # " angle_coeff @angle:CS_CW_CA 70. 132.1 # wlj/nm angle_coeff @angle:CS_CW_CT 70. 134.0 # JT-R 2014/04 angle_coeff @angle:CS_CW_HA 35. 132.1 # " angle_coeff @angle:CS_CW_NS 70. 107.7 # MKD synonym for CS-CW-NA angle_coeff @angle:CS_CW_NT 60. 130.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ angle_coeff @angle:CS_C~_O~ 80. 128.2 # wlj angle_coeff @angle:CS_NZ_NZ 100. 180.0 # wlj diazo angle_coeff @angle:CS_N~_H~ 35. 119.8 # wlj angle_coeff @angle:CT_Br_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CT_Br_XB 200. 180.0 # wlj 9/11 halogen bonding angle_coeff @angle:CT_C+_CT 172.8 120.0 # wlj JACS 94, 4632 (1972) angle_coeff @angle:CT_C+_HC 144.0 120.0 # wlj " angle_coeff @angle:CT_C2_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:CT_C7_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_C7_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_C7_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_C7_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_C8_C2 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_C8_C3 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_C8_CH 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_C8_CT 70. 124. # OPLS hydrocarbons ff (jtr 5-14-91) angle_coeff @angle:CT_CA_NA 70. 120.00 # Added DSM (from CT-CC-NA) angle_coeff @angle:CT_CC_CV 70. 120.00 # HIS(OL) angle_coeff @angle:CT_CC_CW 70. 120.00 # HIS(OL) angle_coeff @angle:CT_CC_NA 70. 120.00 # HIS(OL) angle_coeff @angle:CT_CC_NB 70. 120.00 # HIS(OL) angle_coeff @angle:CT_CH_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:CT_CM_C= 70. 124.0 # mwm angle_coeff @angle:CT_CM_CT 70. 130.0 # wlj angle_coeff @angle:CT_CM_HC 35. 117.0 # wlj angle_coeff @angle:CT_CO_HC 37.5 110.7 # " : CT-CT-HC - wd 6/95 Glucose angle_coeff @angle:CT_CO_N§ 50. 109.5 # jtr (12/7/01) angle_coeff @angle:CT_CO_OH 50. 109.5 # " : CT-CT-OH - wd 6/95 Glucose angle_coeff @angle:CT_CS_CW 70. 125. # angle_coeff @angle:CT_CT_Br 69. 110.0 # wlj angle_coeff @angle:CT_CT_C+ 63.0 105.0 # wlj angle_coeff @angle:CT_CT_CT 58.35 112.7 # CHARMM 22 parameter file angle_coeff @angle:CT_CT_CZ 58.35 112.7 # wlj angle_coeff @angle:CT_CT_Cl 69. 109.8 # wlj - from MM2 angle_coeff @angle:CT_CT_F~ 50. 109.5 # PAK F-CT-HC (emd 5-09-94) angle_coeff @angle:CT_CT_HC 37.5 110.7 # CHARMM 22 angle_coeff @angle:CT_CT_I~ 75. 112.0 # wlj angle_coeff @angle:CT_CT_N2 80.0 111.2 # ARG JCP 76, 1439 angle_coeff @angle:CT_CT_N3 80.0 111.2 # LYS(OL) JCP 76, 1439 angle_coeff @angle:CT_CT_NC 65. 109.0 # wlj azide angle_coeff @angle:CT_CT_NE 70. 109.5 # MKD angle_coeff @angle:CT_CT_NM 80.0 109.7 # ALA JACS 94, 2657 angle_coeff @angle:CT_CT_NO 63. 111.1 # wlj nitro angle_coeff @angle:CT_CT_NT 56.2 109.47 # wlj - MM3 based - JACS 112, 8314 (90) angle_coeff @angle:CT_CT_NY 80.0 111.2 # jtr: neutral ARG angle_coeff @angle:CT_CT_N~ 80.0 109.7 # ALA JACS 94, 2657 angle_coeff @angle:CT_CT_N§ 50. 109.5 # angle_coeff @angle:CT_CT_OH 50. 109.5 # angle_coeff @angle:CT_CT_OS 50. 109.5 # angle_coeff @angle:CT_CT_P+ 43. 109.5 # wlj 9/97 angle_coeff @angle:CT_CT_P~ 43. 109.5 # " angle_coeff @angle:CT_CT_SH 50.0 108.6 # CYS angle_coeff @angle:CT_CT_SY 50.0 108.6 # angle_coeff @angle:CT_CT_SZ 50.0 108.6 # angle_coeff @angle:CT_CT_Si 40. 114.0 # wlj fit to expt angle_coeff @angle:CT_CT_S~ 50. 114.7 # CYX SCHERAGA JPC 79,1428 angle_coeff @angle:CT_CV_CW 70. 130.7 # jtr: HIE CB-CG-CD2 angle_coeff @angle:CT_CW_CV 70. 130.7 # jtr: HID CB-CG-CD2 angle_coeff @angle:CT_CW_CW 70. 120.00 # angle_coeff @angle:CT_CW_NA 70. 121.6 # wlj angle_coeff @angle:CT_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj angle_coeff @angle:CT_CX_CX 70. 130.7 # jtr: HIP CB-CG-CD2 angle_coeff @angle:CT_CX_NA 70. 121.6 # jtr - copy from CT-CW-NA for HIP angle_coeff @angle:CT_CY_CT 35. 114.3 # " angle_coeff @angle:CT_CY_O^__2 37.5 117.2 # " angle_coeff @angle:CT_CY_O^__1 37.5 114.0 # " angle_coeff @angle:CT_CZ_CZ 150. 180. # do 11/98 - JPOC, 9, 191(1996) angle_coeff @angle:CT_CZ_NZ 150. 180. # wlj angle_coeff @angle:CT_Cl_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CT_Cl_XC 200. 180.0 # wlj 9/11 angle_coeff @angle:CT_C~_Br 75. 109.0 # wlj angle_coeff @angle:CT_C~_CA 70. 116. # wlj angle_coeff @angle:CT_C~_CT 70. 116. # wlj 7/96 angle_coeff @angle:CT_C~_Cl 75. 109.0 # wlj angle_coeff @angle:CT_C~_C~ 80. 117.2 # (JP 1-6-91) SKF8 angle_coeff @angle:CT_C~_HC 35. 115.0 # wlj angle_coeff @angle:CT_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:CT_C~_NM 70. 116.6 # angle_coeff @angle:CT_C~_N~ 70. 116.6 # angle_coeff @angle:CT_C~_O2 70. 117. # GLU(OL) SCH JPC 79,2379 angle_coeff @angle:CT_C~_OH 70. 108. # RCOOH wlj 2/15/95 angle_coeff @angle:CT_C~_O~ 80. 120.4 # angle_coeff @angle:CT_C~_S= 70. 123.0 # wlj mod 9/08 angle_coeff @angle:CT_F~_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CT_HC_DM 37.5 109.47 # wlj angle_coeff @angle:CT_HC_HC 0. 37.0 # wlj angle_coeff @angle:CT_I~_DM 10.0 109.47 # wlj 1/19 angle_coeff @angle:CT_I~_XI 200. 180.0 # wlj 9/11 angle_coeff @angle:CT_N2_CT 50. 118. # angle_coeff @angle:CT_N2_H3 35. 118.4 # ARG(OL) angle_coeff @angle:CT_N2_H~ 35. 118.4 # angle_coeff @angle:CT_N3_CT 50. 113.0 # proline j.phys chem 1979 p 2361 angle_coeff @angle:CT_N3_H3 35. 109.5 # LYS angle_coeff @angle:CT_NC_NC 70. 117.0 # wlj azo angle_coeff @angle:CT_NC_NZ 70. 120.0 # wlj azide angle_coeff @angle:CT_NC_ON 70. 114.0 # wlj nitroso angle_coeff @angle:CT_NE_CT 70. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:CT_NE_C~ 70. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:CT_NM_CT 50. 118. # PRO(OL) angle_coeff @angle:CT_NO_ON 80. 117.5 # wlj nitro angle_coeff @angle:CT_NT_C2 51.8 107.2 # " angle_coeff @angle:CT_NT_C3 51.8 107.2 # " angle_coeff @angle:CT_NT_CH 51.8 107.2 # " angle_coeff @angle:CT_NT_CT 51.8 107.2 # wlj - MM3 based JACS 112, 8314 (90) angle_coeff @angle:CT_NT_H~ 35.0 109.5 # angle_coeff @angle:CT_NT_SY 50.0 108.6 # bhap, copy from CT-CT-SY rcr HIVRT angle_coeff @angle:CT_NY_H~ 35. 109.5 # jtr: neutral ARG angle_coeff @angle:CT_NZ_CZ 150. 180. # wlj 10/04 " angle_coeff @angle:CT_N~_CT 50. 118. # PRO(OL) DETAR JACS 99,1232 angle_coeff @angle:CT_N~_H~ 38. 118.4 # angle_coeff @angle:CT_OH_DM 10.0 109.47 # wlj angle_coeff @angle:CT_OH_HO 55. 108.5 # angle_coeff @angle:CT_OH_P~ 100. 120.5 # jtr 12/10/01 angle_coeff @angle:CT_OS_CA 75. 111.0 # wlj 9/97 angle_coeff @angle:CT_OS_CM 75. 111.0 # wlj angle_coeff @angle:CT_OS_CT 60. 109.5 # angle_coeff @angle:CT_OS_DM 10.0 109.47 # wlj angle_coeff @angle:CT_OS_P~ 100. 120.5 # angle_coeff @angle:CT_OS_Si 40. 121.0 # wlj angle_coeff @angle:CT_P+_CT 45. 109.5 # " AMBER OS-P-OS angle_coeff @angle:CT_P~_O2 45.0 109.5 # wlj 11/95 angle_coeff @angle:CT_P~_OS 45.0 109.5 # wlj 11/95 angle_coeff @angle:CT_P~_O~ 45.0 109.5 # wlj 11/95 angle_coeff @angle:CT_SH_DM 10.0 109.47 # wlj angle_coeff @angle:CT_SH_HS 44. 96.0 # CYS(OL) angle_coeff @angle:CT_SH_LP 150. 96.7 # angle_coeff @angle:CT_SY_CT 62.0 102.0 # angle_coeff @angle:CT_SY_F~ 62.0 96.1 # wlj 9/19 MP2/6-311+Gdp angle_coeff @angle:CT_SY_OY 74.0 110.5 # wlj 9/19 angle_coeff @angle:CT_SZ_CT 62.0 96.0 # angle_coeff @angle:CT_Si_CT 37. 112.5 # wlj fit to expt angle_coeff @angle:CT_Si_OH 60. 107.0 # wlj angle_coeff @angle:CT_Si_OS 60. 105.0 # wlj angle_coeff @angle:CT_Si_Si 40. 112.0 # wlj angle_coeff @angle:CT_S~_CT 62. 98.9 # MET(OL) angle_coeff @angle:CT_S~_DM 10.0 109.47 # wlj angle_coeff @angle:CT_S~_LP 150. 96.7 # angle_coeff @angle:CT_S~_S~ 68. 103.7 # CYX(OL) SCHERAGA JPC 79,1428 angle_coeff @angle:CU_CA_HA 35. 128.2 # " angle_coeff @angle:CU_CS_CW 70. 103.8 # " angle_coeff @angle:CU_CZ_NZ 150. 180. # wlj angle_coeff @angle:CU_NB_NA 70. 104.1 # " angle_coeff @angle:CU_NB_NX 70. 104.1 # MKD synonym for CU-NB-NA angle_coeff @angle:CU_NB_OS 70. 105.3 # " angle_coeff @angle:CU_N~_H~ 35. 119.8 # wlj angle_coeff @angle:CV_C!_NC 70. 116.6 # wlj 6/13 angle_coeff @angle:CV_CA_NC 70. 120.0 # wlj 6/14 ai angle_coeff @angle:CV_CA_N~ 70. 122.0 # wlj 6/14 ai angle_coeff @angle:CV_CB_NA 70. 106.2 # wlj angle_coeff @angle:CV_CB_NC 70. 126.0 # wlj 6/14 ai purine angle_coeff @angle:CV_CC_NA 70. 120.00 # HIS(OL) angle_coeff @angle:CV_CT_CT 63.0 114.0 # jtr: HIE CA-CB-CG angle_coeff @angle:CV_CT_HC 35.0 109.5 # jtr: HIE HB-CB-CG angle_coeff @angle:CV_CW_NA__2 70. 103.6 # wlj 6/13 angle_coeff @angle:CV_CW_NA__1 70. 106.3 # wlj " " imidazole angle_coeff @angle:CV_CW_OA 70. 108.0 # " angle_coeff @angle:CV_CW_OS 70. 108.0 # " angle_coeff @angle:CV_C~_NA 70. 111.3 # GUA angle_coeff @angle:CV_C~_O~ 80. 125.0 # GUA angle_coeff @angle:CV_NB_NB 70. 109.3 # wlj 6/13 angle_coeff @angle:CV_NB_OA 70. 110.3 # wlj 6/13 angle_coeff @angle:CV_NB_SA 70. 113.3 # JT-R thiadiazoles angle_coeff @angle:CW_C!_NA 70. 116.4 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:CW_C!_NC 70. 117.1 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:CW_C=_C= 35. 106.0 # wlj angle_coeff @angle:CW_CC_NA 70. 120.00 # HIS(OL) angle_coeff @angle:CW_CC_NB 70. 120.00 # HIS(OL) angle_coeff @angle:CW_CS_C! 70. 125.7 # " angle_coeff @angle:CW_CS_CS 70. 107.3 # " angle_coeff @angle:CW_CS_CW 70. 103.8 # " angle_coeff @angle:CW_CS_HA 35. 125.7 # " angle_coeff @angle:CW_CT_CT 63.0 114.0 # jtr: HID CA-CB-CG angle_coeff @angle:CW_CT_C~ 63.0 111.0 # MKD MP2/6-311G(d,p) angle_coeff @angle:CW_CT_HC 35.0 109.5 # jtr: HID HB-CB-CG angle_coeff @angle:CW_CT_S~ 50. 114.7 # wlj angle_coeff @angle:CW_CV_C! 70. 125.7 # " angle_coeff @angle:CW_CV_NB__2 70. 108.7 # wlj 6/13 angle_coeff @angle:CW_CV_NB__1 70. 111.0 # wlj " " " angle_coeff @angle:CW_CW_NA 70. 120.0 # angle_coeff @angle:CW_CW_NB 70. 120.0 # angle_coeff @angle:CW_C~_O~ 80. 120.4 # bhap, copy from CA-C -O rcr HIVRT angle_coeff @angle:CW_NA_CR 70. 109.8 # wlj " " " angle_coeff @angle:CW_NA_CT 70. 124.00 # wlj angle_coeff @angle:CW_NA_CW 70. 109.8 # wlj " " " " angle_coeff @angle:CW_NA_H~ 35. 124.00 # JT-R 2014/04 changed back from 129.2 wlj 6/13 angle_coeff @angle:CW_NB_NA 70. 104.1 # " angle_coeff @angle:CW_NS_CT 70. 124.00 # MKD synonym for CW-NA-CT angle_coeff @angle:CW_NS_CW 70. 109.8 # MKD synonym for CW-NA-CW angle_coeff @angle:CW_NX_C! 63. 125.2 # MKD synonym for C!-NA-CW angle_coeff @angle:CW_NX_CW 70. 109.8 # MKD synonym for CW-NA-CW angle_coeff @angle:CW_N~_H~ 35. 119.8 # wlj angle_coeff @angle:CW_OA_CW 70. 107.4 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj angle_coeff @angle:CW_OA_NB 70. 108.9 # " angle_coeff @angle:CW_OS_CB 70. 106.5 # wlj furan angle_coeff @angle:CW_OS_DM 10.0 125. # wlj angle_coeff @angle:CW_S~_CB 74. 97.0 # wlj angle_coeff @angle:CW_S~_CW 74. 97.0 # wlj angle_coeff @angle:CW_S~_DM 10.0 130. # wlj angle_coeff @angle:CX_CT_CT 63.0 114.0 # jtr: HIP CA-CB-CG angle_coeff @angle:CX_CT_HC 35.0 109.5 # jtr: HIP HB-CB-CG angle_coeff @angle:CX_CX_NA 70. 106.3 # jtr - copy from CV-CW-NA for HIP angle_coeff @angle:CX_NA_CR 70. 109.8 # jtr - copy from CW-NA-CR for HIP angle_coeff @angle:CX_NA_H~ 35. 124.00 # jtr HIP angle_coeff @angle:CY_CM_HC 35. 135.0 # wlj angle_coeff @angle:CY_CT_HC 37.5 110.7 # " angle_coeff @angle:CY_CW_OA 70. 116.6 # JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj angle_coeff @angle:CY_CY_CA 37.5 121.3 # " angle_coeff @angle:CY_CY_CP 37.5 121.3 # " angle_coeff @angle:CY_CY_CT 37.5 117.2 # " angle_coeff @angle:CY_CY_CY 30.0 83.0 # " angle_coeff @angle:CY_CY_CZ 65. 120.0 # wlj 6/23 angle_coeff @angle:CY_CY_C^ 63. 85.0 # " angle_coeff @angle:CY_CY_HC 37.5 117.2 # cyclopropanes - wlj 10/97 angle_coeff @angle:CY_CY_NT 37.5 117.2 # nev, copy from CY-CY-CT rcr HIVRT angle_coeff @angle:CY_CY_N^ 80. 89.0 # small rings - wlj angle_coeff @angle:CY_CY_N~ 37.5 126.0 # " angle_coeff @angle:CY_CY_O^ 50. 90.0 # " angle_coeff @angle:CY_CY_S~ 55. 128.0 # " angle_coeff @angle:CY_CZ_CZ 150. 180.0 # " angle_coeff @angle:CY_C^_O~ 80. 134.0 # " angle_coeff @angle:CY_N^_CT 50. 126.0 # " angle_coeff @angle:CY_N^_C^ 50. 94.0 # " angle_coeff @angle:CY_N~_C~ 55. 128.0 # " angle_coeff @angle:CY_N~_H~ 40. 113.0 # " angle_coeff @angle:CY_O^_CY 60. 90.0 # " angle_coeff @angle:CY_S~_CT 62. 94.0 # " angle_coeff @angle:CZ_C=_HC 35. 120.0 # wlj angle_coeff @angle:CZ_CM_HC 35. 120.0 # wlj angle_coeff @angle:CZ_CY_HC 35. 116.0 # " angle_coeff @angle:CZ_C~_O~ 80. 123.0 # angle_coeff @angle:CZ_S~_CT 65. 100.0 # wlj 9/06 angle_coeff @angle:C^_N^_CT 55. 127.0 # " angle_coeff @angle:Cl_CM_HC 60. 114.0 # wlj angle_coeff @angle:Cl_CT_Cl 78. 111.7 # " Tet 31, 1971 (75) angle_coeff @angle:Cl_Si_CT 35. 110.5 # wlj angle_coeff @angle:C|_C=_CM 70. 124.0 # wlj angle_coeff @angle:C|_C=_CT 70. 124.0 # wlj angle_coeff @angle:C|_C=_HC 35. 120.0 # wlj angle_coeff @angle:C|_C|_C= 70. 124.0 # wlj angle_coeff @angle:C|_C|_CT 70. 124.0 # wlj angle_coeff @angle:C|_C|_CZ 70. 124.0 # wlj angle_coeff @angle:C|_C|_C| 70. 124.0 # wlj angle_coeff @angle:C|_C|_HC 35. 120.0 # wlj angle_coeff @angle:C~_C2_C2 63.0 112.4 # GLU angle_coeff @angle:C~_C2_CH 63.0 112.4 # ASP angle_coeff @angle:C~_C2_NT 80.0 111.2 # GLY JCP 76, 1439 angle_coeff @angle:C~_C2_N~ 80.0 110.3 # GLY WORK DONE ON 6/23/82 angle_coeff @angle:C~_CA_CA 85. 120. # TYR(OL) angle_coeff @angle:C~_CA_CT 70. 119.7 # wlj angle_coeff @angle:C~_CA_HA 35. 120.0 # angle_coeff @angle:C~_CA_NC 70. 120.0 # wlj angle_coeff @angle:C~_CB_CB 85. 119.2 # GUA angle_coeff @angle:C~_CB_CW 70. 130. # wlj angle_coeff @angle:C~_CB_NB 70. 130. # GUA angle_coeff @angle:C~_CB_NC 70. 120.0 # wlj angle_coeff @angle:C~_CD_CD 85. 120. # TYR(OL) angle_coeff @angle:C~_CH_C2 63.0 111.1 # AA angle_coeff @angle:C~_CH_C3 63.0 111.1 # ALA angle_coeff @angle:C~_CH_CH 63.0 111.1 # ILE angle_coeff @angle:C~_CH_NT 80.0 109.7 # AA angle_coeff @angle:C~_CH_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 angle_coeff @angle:C~_CJ_CJ 85. 120.7 # URA angle_coeff @angle:C~_CM_C3 85. 119.7 # THY angle_coeff @angle:C~_CM_CJ 85. 120.7 # THY angle_coeff @angle:C~_CM_CM 85. 120.7 # angle_coeff @angle:C~_CM_CT 70. 119.7 # angle_coeff @angle:C~_CM_CY 70. 119.7 # hept, copy from C -CM-CT rcr HIVRT angle_coeff @angle:C~_CM_F~ 80. 121.5 # wlj angle_coeff @angle:C~_CM_HA 35. 119.7 # angle_coeff @angle:C~_CM_HC 35. 119.7 # angle_coeff @angle:C~_CS_CW 70. 130. # wlj angle_coeff @angle:C~_CT_Br 69. 109.8 # wlj angle_coeff @angle:C~_CT_C2 63. 111.1 # Added DSM (from C3-CT-C ) angle_coeff @angle:C~_CT_CT 63.0 111.1 # AA angle_coeff @angle:C~_CT_Cl 69. 109.8 # wlj angle_coeff @angle:C~_CT_C~ 63.0 111.1 # lac, copy from C -CT-CT rcr HIVRT angle_coeff @angle:C~_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT angle_coeff @angle:C~_CT_HC 35. 109.5 # angle_coeff @angle:C~_CT_N3 80.0 111.2 # Amino terminal residues angle_coeff @angle:C~_CT_NC 63.0 110.1 # wlj angle_coeff @angle:C~_CT_NE 70. 102.8 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:C~_CT_NT 80.0 111.2 # wlj angle_coeff @angle:C~_CT_N~ 63.0 110.1 # AA WORK DONE ON 6/23/82 angle_coeff @angle:C~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT angle_coeff @angle:C~_CV_CB 85. 119.2 # wlj angle_coeff @angle:C~_CV_NB 70. 130. # GUA angle_coeff @angle:C~_CW_CS 85. 120. # bhap, copy from C -CA-CA rcr HIVRT angle_coeff @angle:C~_CW_NA 85. 120. # bhap, copy from C -CA-CA rcr HIVRT angle_coeff @angle:C~_CZ_CZ 160. 180. # wlj angle_coeff @angle:C~_CZ_NZ 150. 180. # wlj angle_coeff @angle:C~_C~_N~ 70. 116.6 # (JP 1-5-91) SKF8 angle_coeff @angle:C~_C~_O~ 80. 121.4 # ketone (JP 1-5-91) SKF8 angle_coeff @angle:C~_N=_C= 70. 120.5 # imine - check angle_coeff @angle:C~_NA_C! 70. 126.6 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:C~_NA_CA 70. 125.2 # GUA angle_coeff @angle:C~_NA_CM 70. 121.6 # copy from above for CytH+ (jtr 5-14-91) angle_coeff @angle:C~_NA_C~ 70. 126.4 # URA angle_coeff @angle:C~_NA_H~ 35. 116.8 # GUA,URA(2) angle_coeff @angle:C~_NC_C= 70. 120.5 # CYT angle_coeff @angle:C~_NC_CA 70. 120.5 # CYT angle_coeff @angle:C~_NC_CT 70. 120.5 # imine - check angle_coeff @angle:C~_NE_C~ 70. 112.1 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:C~_NM_CT 50. 121.9 # angle_coeff @angle:C~_NT_CT 63.0 111.1 # bhap, copy from C -CT-CT rcr HIVRT angle_coeff @angle:C~_NZ_NZ 100. 180.0 # wlj diazo angle_coeff @angle:C~_N~_C2 50. 121.9 # PRO(OL) angle_coeff @angle:C~_N~_C3 50. 121.9 # TEST!!!!!!!! angle_coeff @angle:C~_N~_CA 50. 121.9 # wlj angle_coeff @angle:C~_N~_CH 50. 121.9 # AA(OL) angle_coeff @angle:C~_N~_CQ 70. 125.2 # wlj angle_coeff @angle:C~_N~_CT 50. 121.9 # angle_coeff @angle:C~_N~_C~ 70. 126.4 # wlj angle_coeff @angle:C~_N~_DM 10.0 109.5 # wlj angle_coeff @angle:C~_N~_H2 35. 120. # GLN,ASN ** angle_coeff @angle:C~_N~_H~ 35. 119.8 # AA(OL) angle_coeff @angle:C~_N~_OH 46. 115.7 # wlj angle_coeff @angle:C~_N~_OS 70. 108.6 # " angle_coeff @angle:C~_N~_S~ 70. 112. # wlj angle_coeff @angle:C~_N~_Zn 20. 126. # Merz, JACS 113, 8262 (1991) angle_coeff @angle:C~_N§_CH 70. 117.6 # URA,CYT angle_coeff @angle:C~_N§_CJ 70. 121.6 # URA,CYT angle_coeff @angle:C~_N§_CM 70. 121.6 # angle_coeff @angle:C~_N§_CO 70. 117.6 # jtr 12/11/01 angle_coeff @angle:C~_N§_CT 70. 117.6 # angle_coeff @angle:C~_N§_H~ 35. 119.2 # angle_coeff @angle:C~_OH_HO 35. 113.0 # TYR(PHENOL) HARMONY MEOH angle_coeff @angle:C~_OS_C2 83. 116.9 # angle_coeff @angle:C~_OS_C3 83. 116.9 # angle_coeff @angle:C~_OS_CA 83. 116.9 # wlj angle_coeff @angle:C~_OS_CH 83. 116.9 # from FK506 C -OS-CZ for SKF8 angle_coeff @angle:C~_OS_CT 83. 116.9 # " angle_coeff @angle:C~_O~_DM 35. 113.0 # angle_coeff @angle:C°_CM_CA 80. 122.0 # wlj 9/06 angle_coeff @angle:C°_CM_CT 80. 122.0 # wlj 9/06 angle_coeff @angle:C°_CM_F~ 80. 125.0 # wlj 9/06 angle_coeff @angle:C°_CM_HC 40. 121.0 # wlj 9/06 angle_coeff @angle:D3_D3_D3 33. 120.00 # JZV angle_coeff @angle:D3_D3_DM 33. 120.00 # JZV angle_coeff @angle:D3_DM_D3 33. 109.47 # JZV angle_coeff @angle:DM_Br_DM 33. 109.47 # wlj angle_coeff @angle:DM_C=_C= 2. 90.0 # wlj angle_coeff @angle:DM_C=_CM 2. 90.0 # wlj angle_coeff @angle:DM_C=_HC 10. 90.0 # wlj angle_coeff @angle:DM_CM_C= 2. 90.0 # wlj angle_coeff @angle:DM_CM_CM 2. 90.0 # wlj angle_coeff @angle:DM_CM_HC 10. 90.0 # wlj angle_coeff @angle:DM_CZ_CA 5. 90.0 # wlj angle_coeff @angle:DM_CZ_CZ 5. 90.0 # wlj angle_coeff @angle:DM_CZ_HC 5. 90.0 # wlj angle_coeff @angle:DM_Cl_DM 33. 109.47 # wlj angle_coeff @angle:DM_D3_DM 33. 120.00 # JZV angle_coeff @angle:DM_DM_Br 10. 180.0 # wlj angle_coeff @angle:DM_DM_Cl 10. 180.0 # wlj angle_coeff @angle:DM_DM_D3 33. 109.47 # JZV angle_coeff @angle:DM_DM_DM 33. 109.47 # wlj angle_coeff @angle:DM_DM_F~ 10. 180.0 # wlj angle_coeff @angle:DM_DM_I~ 10. 180.0 # wlj angle_coeff @angle:DM_F~_DM 33. 109.47 # wlj angle_coeff @angle:DM_HA_DM 33. 109.47 # wlj angle_coeff @angle:DM_HC_DM 33. 109.47 # wlj angle_coeff @angle:DM_HC_HC 0. 109.47 # wlj angle_coeff @angle:DM_HO_DM 33. 109.47 # wlj angle_coeff @angle:DM_HS_DM 33. 109.47 # wlj angle_coeff @angle:DM_H~_DM 33. 109.47 # wlj angle_coeff @angle:DM_H~_NT 10. 109.5 # wlj angle_coeff @angle:DM_I~_DM 33. 109.47 # wlj angle_coeff @angle:DM_N3_CA 10.0 100. # wlj angle_coeff @angle:DM_N3_CR 10.0 100. # wlj angle_coeff @angle:DM_N3_CT 10.0 100. # wlj angle_coeff @angle:DM_NT_H~ 10.0 100. # wlj angle_coeff @angle:DM_N~_H~ 10.0 100. # wlj angle_coeff @angle:DM_OH_DM 5. 109.47 # wlj angle_coeff @angle:DM_ON_DM 10.0 109.5 # wlj angle_coeff @angle:DM_OS_DM 5. 109.47 # wlj angle_coeff @angle:DM_O~_DM 10. 117.0 # angle_coeff @angle:DM_SH_DM 5. 109.47 # wlj angle_coeff @angle:DM_S~_DM 5. 109.47 # wlj angle_coeff @angle:F~_CF_F~ 77. 109.1 # wlj angle_coeff @angle:F~_CM_F~ 80. 108.0 # wlj angle_coeff @angle:F~_CM_HC 50. 112.0 # wlj angle_coeff @angle:F~_CT_F~ 77. 109.1 # PAK F-CT-F (emd 5-09-94) angle_coeff @angle:F~_C~_CT 80. 111.0 # wlj angle_coeff @angle:F~_C~_O~ 80. 121.0 # wlj angle_coeff @angle:F~_Si_CT 35. 110.5 # wlj angle_coeff @angle:H2_N2_H2 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG angle_coeff @angle:H3_N2_H3 35. 120. # ADE,CYT,GUA,GLN,ASN,ARG angle_coeff @angle:H3_N3_H3 35. 109.5 # LYS angle_coeff @angle:H3_N~_H3 35. 120. # ADE,CYT,GUA,GLN,ASN ** angle_coeff @angle:H4_CW_NA 35. 120.0 # angle_coeff @angle:H5_CQ_NC 35. 115.45 # angle_coeff @angle:HA_CA_CW 35. 126.9 # wlj - pyrrole angle_coeff @angle:HA_CA_DM 2.0 90. # dummy angle_coeff @angle:HA_CA_NA 35. 120.0 # angle_coeff @angle:HA_CA_NB 35. 119.1 # Added DSM (from HC-CM-NA) angle_coeff @angle:HA_CK_NA 35. 120.0 # wlj angle_coeff @angle:HA_CK_NB 35. 120.0 # wlj angle_coeff @angle:HA_CK_N§ 35. 120.0 # angle_coeff @angle:HA_CM_NA 35. 120.0 # angle_coeff @angle:HA_CQ_NC 35. 115.45 # angle_coeff @angle:HA_CR_NA 35. 120.0 # angle_coeff @angle:HA_CR_NB 35. 120.0 # angle_coeff @angle:HA_CR_OA 35. 117.0 # " angle_coeff @angle:HA_CS_CU 35. 128.5 # MKD MP2(full)/6-311G(d,p) - new pyrazole angle_coeff @angle:HA_CU_CS 35. 129.2 # MKD MP2(full)/6-311G(d,p) - new pyrazole angle_coeff @angle:HA_CV_CW 35. 128.2 # wlj angle_coeff @angle:HA_CV_NB 35. 121.7 # wlj 6/13 angle_coeff @angle:HA_CW_C= 35. 130.7 # wlj angle_coeff @angle:HA_CW_CA 35. 130.7 # wlj angle_coeff @angle:HA_CW_CV 35. 132.0 # wlj - imidazole & triazole angle_coeff @angle:HA_CW_NA 35. 121.6 # wlj angle_coeff @angle:HA_CX_CX 35. 130.7 # jtr - copy from HA-CW-CV for HIP angle_coeff @angle:HA_CX_NA 35. 120.0 # jtr: HIP HD2-CD2-NE2 angle_coeff @angle:HC_C=_C! 35. 119.9 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:HC_C=_CW 35. 122.0 # wlj angle_coeff @angle:HC_CM_HC 35. 117.0 # wlj angle_coeff @angle:HC_CM_NA 35. 119.1 # copy from above for CytH+ (jtr 5-14-91) angle_coeff @angle:HC_CM_N§ 35. 119.1 # angle_coeff @angle:HC_CO_HC 33. 109.5 # " : HC-CT-HC - wd 6/95 angle_coeff @angle:HC_CO_N§ 35. 109.5 # angle_coeff @angle:HC_CS_CB 35. 126.8 # angle_coeff @angle:HC_CS_CW 35. 126.8 # angle_coeff @angle:HC_CT_Br 51. 107.6 # wlj angle_coeff @angle:HC_CT_C+ 35.0 105.0 # wlj angle_coeff @angle:HC_CT_C2 35. 109.5 # Added DSM (from C -CT-HC) angle_coeff @angle:HC_CT_CQ 35. 109.5 # MKD synonym for HC-CT-CA angle_coeff @angle:HC_CT_CU 35. 110.3 # MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole angle_coeff @angle:HC_CT_CZ 35. 108.5 # wlj angle_coeff @angle:HC_CT_Cl 51. 107.6 # " see also JACS 121,9198 angle_coeff @angle:HC_CT_F~ 40. 107.0 # wlj angle_coeff @angle:HC_CT_HC 33. 107.8 # CHARMM 22 angle_coeff @angle:HC_CT_I~ 75. 111.0 # wlj angle_coeff @angle:HC_CT_N2 35. 109.5 # angle_coeff @angle:HC_CT_N3 35. 109.5 # angle_coeff @angle:HC_CT_NA 35. 109.5 # copy from above for CytH+ (jtr 5-14-91) angle_coeff @angle:HC_CT_NC 35. 109.5 # angle_coeff @angle:HC_CT_NE 35. 109.5 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:HC_CT_NM 35. 109.5 # angle_coeff @angle:HC_CT_NO 35. 105.0 # wlj nitro angle_coeff @angle:HC_CT_NT 35. 109.5 # JACS 115, 9620 (93) angle_coeff @angle:HC_CT_NY 35. 109.5 # jtr: neutral ARG angle_coeff @angle:HC_CT_NZ 35. 108.5 # wlj 10/04 isonitrile angle_coeff @angle:HC_CT_N~ 35. 109.5 # angle_coeff @angle:HC_CT_N§ 35. 109.5 # jtr (12/7/01) angle_coeff @angle:HC_CT_OH 35. 109.5 # angle_coeff @angle:HC_CT_OS 35.0 109.5 # SUG angle_coeff @angle:HC_CT_P+ 41. 109.5 # " angle_coeff @angle:HC_CT_P~ 41. 109.5 # wlj 11/95 MM3 based JACS 114, 8536 (92) angle_coeff @angle:HC_CT_SH 35. 109.5 # angle_coeff @angle:HC_CT_S~ 35. 109.5 # angle_coeff @angle:HC_CY_CA 35. 114.0 # " angle_coeff @angle:HC_CY_CP 35. 114.0 # " angle_coeff @angle:HC_CY_CT 35. 114.3 # " angle_coeff @angle:HC_CY_C^ 37.5 110.0 # " angle_coeff @angle:HC_CY_HC 35. 114.3 # " angle_coeff @angle:HC_CY_NT 35. 114.3 # nev, copy from HC-CY-CT rcr HIVRT angle_coeff @angle:HC_CY_N^ 35. 111.0 # " angle_coeff @angle:HC_CY_N~ 35. 108.0 # " angle_coeff @angle:HC_CY_O^__2 37.5 117.2 # " angle_coeff @angle:HC_CY_O^__1 37.5 114.0 # " angle_coeff @angle:HC_CY_S~ 37.5 108.0 # " angle_coeff @angle:HC_CZ_CZ 112. 180. # do 1/99 - JPOC, 9, 191(1996) angle_coeff @angle:HC_C~_HC 35. 115.0 # wlj check angle_coeff @angle:HC_C~_N~ 40. 114. # wlj angle_coeff @angle:HC_C~_OH 40. 115. # " angle_coeff @angle:HC_C~_OS 40. 115. # " angle_coeff @angle:HO_OH_DM 10.0 109.47 # wlj angle_coeff @angle:HO_OH_P~ 55.0 108.5 # SUG(OL) angle_coeff @angle:HO_OH_Zn 100. 126. # angle_coeff @angle:HS_SH_HS 35. 92.07 # angle_coeff @angle:HS_SH_LP 150. 96.7 # angle_coeff @angle:H~_N2_CR 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol angle_coeff @angle:H~_N2_H~ 35. 120. # MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 angle_coeff @angle:H~_N3_H~ 43.6 109.5 # wlj angle_coeff @angle:H~_NE_CT 35. 123.2 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:H~_NE_C~ 35. 112.5 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:H~_NT_H~ 43.6 106.4 # wlj MM3 based angle_coeff @angle:H~_NY_H~ 43.6 106.4 # jtr: neutral ARG angle_coeff @angle:H~_N~_H~ 35. 120. # ADE,CYT,GUA,GLN,ASN ** angle_coeff @angle:H~_N~_OH 35. 110.2 # wlj angle_coeff @angle:H~_N~_SY 100.0 111.0 # angle_coeff @angle:H~_Si_CA 30. 110.0 # wlj angle_coeff @angle:H~_Si_CT 28. 110.5 # wlj fit to expt angle_coeff @angle:H~_Si_H~ 33. 109.0 # wlj fit to expt angle_coeff @angle:H~_Si_OH 35. 111.0 # wlj angle_coeff @angle:H~_Si_OS 35. 111.0 # wlj angle_coeff @angle:H~_Si_Si 25. 110.5 # wlj angle_coeff @angle:I~_Si_CT 35. 110.5 # wlj angle_coeff @angle:LP_N=_C! 150.0 120.0 # angle_coeff @angle:LP_N=_C= 150.0 120.0 # angle_coeff @angle:LP_N=_CA 150.0 120.0 # angle_coeff @angle:LP_N=_CM 150.0 120.0 # angle_coeff @angle:LP_N=_N= 150.0 120.0 # angle_coeff @angle:LP_NB_CP 150.0 128.0 # angle_coeff @angle:LP_NB_CR 150.0 128.0 # angle_coeff @angle:LP_NB_CU 150.0 128.0 # angle_coeff @angle:LP_NB_CV 150.0 128.0 # angle_coeff @angle:LP_NB_NH 150.0 128.0 # angle_coeff @angle:LP_NB_NS 150.0 128.0 # angle_coeff @angle:LP_NB_NX 150.0 128.0 # angle_coeff @angle:LP_NB_OA 150.0 128.0 # angle_coeff @angle:LP_NB_SA 150.0 128.0 # angle_coeff @angle:LP_NC_C! 150.0 120.0 # angle_coeff @angle:LP_NC_C= 150.0 120.0 # angle_coeff @angle:LP_NC_CA 150.0 120.0 # wlj 7/14 angle_coeff @angle:LP_NC_CB 150.0 120.0 # angle_coeff @angle:LP_NC_CM 150.0 120.0 # angle_coeff @angle:LP_NC_CQ 150.0 120.0 # angle_coeff @angle:LP_NC_CT 150.0 120.0 # angle_coeff @angle:LP_NC_CZ 150.0 120.0 # angle_coeff @angle:LP_NC_C° 150.0 120.0 # angle_coeff @angle:LP_NC_H~ 150.0 120.0 # angle_coeff @angle:LP_NC_NC 150.0 120.0 # angle_coeff @angle:LP_NC_OH 150.0 120.0 # angle_coeff @angle:LP_NC_OS 150.0 120.0 # angle_coeff @angle:LP_NC_S~ 150.0 120.0 # angle_coeff @angle:LP_NZ_CZ 150.0 180.0 # angle_coeff @angle:LP_OA_CB 150.0 126.0 # angle_coeff @angle:LP_OA_CR 150.0 126.0 # angle_coeff @angle:LP_OA_CW 150.0 126.0 # angle_coeff @angle:LP_OA_NB 150.0 126.0 # angle_coeff @angle:LP_SA_CB 150.0 134.0 # angle_coeff @angle:LP_SA_CP 150.0 134.0 # angle_coeff @angle:LP_SA_CR 150.0 134.0 # angle_coeff @angle:LP_SA_NB 150.0 134.0 # angle_coeff @angle:LP_SH_LP 10. 160.0 # angle_coeff @angle:LP_S~_LP 10. 160.0 # angle_coeff @angle:LP_S~_S~ 150. 96.7 # angle_coeff @angle:N2_CA_N2 70. 120. # ARG(OL) angle_coeff @angle:N2_CA_NA 70. 116.0 # GUA angle_coeff @angle:N2_CA_NC 70. 119.3 # ADE,GUA angle_coeff @angle:N2_CQ_NC 70. 119.3 # wlj angle_coeff @angle:N2_CQ_N~ 70. 116.0 # wlj angle_coeff @angle:N2_CR_NA 70. 126.65 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol angle_coeff @angle:N2_CZ_NZ 150. 180. # wlj angle_coeff @angle:N=_C=_HC 35. 120.0 # wlj imine check angle_coeff @angle:N=_C~_HC 35. 116.0 # wlj imine - check angle_coeff @angle:NA_C!_CA 63. 119.8 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:NA_C!_NA 63. 115.7 # MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? angle_coeff @angle:NA_C!_NC 63. 116.2 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:NA_CA_NB 70. 123.3 # Added DSM (from NA-CA-NC) angle_coeff @angle:NA_CA_NC 70. 123.3 # GUA angle_coeff @angle:NA_CB_CS 70. 107.7 # wlj/ah angle_coeff @angle:NA_CB_NC 70. 126.2 # wlj angle_coeff @angle:NA_CK_H5 35. 123.05 # angle_coeff @angle:NA_CK_NB 70. 113.9 # wlj angle_coeff @angle:NA_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT angle_coeff @angle:NA_CM_H4 35. 119.1 # angle_coeff @angle:NA_CM_NC 70. 123.3 # GUA angle_coeff @angle:NA_CM_N~ 70. 120.0 # wlj angle_coeff @angle:NA_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT angle_coeff @angle:NA_CP_NA 70. 110.75 # HISP(OL) angle_coeff @angle:NA_CP_NB 70. 111.6 # HIS(OL) angle_coeff @angle:NA_CR_CA 70. 125.0 # wlj angle_coeff @angle:NA_CR_CT 70. 125.0 # wlj angle_coeff @angle:NA_CR_NA 70. 106.7 # MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP angle_coeff @angle:NA_CR_NB__2 70. 114.0 # wlj ai purine 6/14 angle_coeff @angle:NA_CR_NB__1 70. 110.5 # MKD MP2(full)/6-311G(d,p) changed from 120.0 angle_coeff @angle:NA_CR_NC 70. 126.2 # wlj angle_coeff @angle:NA_CR_SY 70. 120. # wlj angle_coeff @angle:NA_CT_C~ 63. 109.6 # MKD MP2/6-311G(d,p) angle_coeff @angle:NA_CW_CS 70. 107.7 # wlj/nm angle_coeff @angle:NA_CW_NT 60. 121.5 # JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ angle_coeff @angle:NA_CW_OH 65. 122.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ angle_coeff @angle:NA_CW_OS 60. 120.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ angle_coeff @angle:NA_CW_SH 65. 122.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ angle_coeff @angle:NA_CW_S~ 65. 122.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ angle_coeff @angle:NA_C~_NA 70. 118.6 # copy from above for CytH+ (jtr 5-14-91) angle_coeff @angle:NA_C~_O~ 80. 120.6 # URA(2),GUA angle_coeff @angle:NA_NB_DM 10.0 125. # wlj angle_coeff @angle:NB_CB_N~ 70. 126.2 # wlj angle_coeff @angle:NB_CK_H5 35. 123.05 # angle_coeff @angle:NB_CR_CT 70. 125.0 # wlj angle_coeff @angle:NB_CR_NB 70. 112.2 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole angle_coeff @angle:NB_CR_NT 70. 126.1 # wlj angle_coeff @angle:NB_CR_N~ 70. 126.2 # wlj angle_coeff @angle:NB_CR_OA 70. 115.0 # JT-R oxatriazoles angle_coeff @angle:NB_CR_OS 70. 115.0 # " angle_coeff @angle:NB_CR_SA 70. 115.0 # " angle_coeff @angle:NB_CR_SY 70. 120. # wlj angle_coeff @angle:NB_CR_S~__2 70. 115.0 # " angle_coeff @angle:NB_CR_S~__1 70. 113.6 # wlj angle_coeff @angle:NB_CU_CS 70. 111.9 # " angle_coeff @angle:NB_CU_CT 70. 118.9 # " angle_coeff @angle:NB_CU_CZ 70. 118.9 # angle_coeff @angle:NB_CU_HA 35. 118.9 # " angle_coeff @angle:NB_CV_CT 70. 124.5 # wlj angle_coeff @angle:NB_CW_CS 70. 111.9 # " angle_coeff @angle:NB_CW_CT 70. 118.9 # " angle_coeff @angle:NB_NA_CA 70. 118.4 # " angle_coeff @angle:NB_NA_CT 70. 118.4 # " angle_coeff @angle:NB_NA_CW__2 56. 111.4 # wlj 6/13 angle_coeff @angle:NB_NA_CW__1 56. 113.1 # " angle_coeff @angle:NB_NA_H~ 56. 119.3 # " wlj 6/13 angle_coeff @angle:NB_NB_DM 10.0 125. # wlj angle_coeff @angle:NB_NB_NA 70. 107.0 # wlj 6/13 angle_coeff @angle:NB_NB_NB 70. 109.4 # MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole angle_coeff @angle:NB_NB_OA 70. 110.0 # JT-R oxatriazoles angle_coeff @angle:NB_NB_SA 70. 114.0 # JT-R thiatriazole angle_coeff @angle:NB_NX_CW 56. 113.1 # MKD synonym for NB-NA-CW angle_coeff @angle:NB_OA_CR 70. 101.3 # JT-R oxatriazoles angle_coeff @angle:NB_OA_NB 70. 103.4 # JT-R oxatriazole angle_coeff @angle:NB_OS_CR 70. 101.3 # JT-R oxatriazoles angle_coeff @angle:NB_OS_DM 10.0 125. # wlj angle_coeff @angle:NB_SA_NB 70. 87.6 # JT-R thiatriazole angle_coeff @angle:NB_S~_DM 10.0 130. # wlj angle_coeff @angle:NC_C!_NC 70. 126.3 # MKD MP2(full)/6-311G(d,p) new angle_coeff @angle:NC_CA_CT 70. 116.0 # wlj angle_coeff @angle:NC_CA_CY 70. 116.0 # copy of above for cpr-pyridine JT-R 2014/04 angle_coeff @angle:NC_CA_Cl 75. 120.0 # nev, copy from CA-CA-Cl rcr HIVRT angle_coeff @angle:NC_CA_HA 35. 116.0 # wlj 12/96 based on pyridine angle_coeff @angle:NC_CA_NT 70. 116.0 # nev, copy from NC-CA-CT rcr HIVRT angle_coeff @angle:NC_CA_NY 70. 124.1 # jtr: neutral ARG angle_coeff @angle:NC_CA_N~ 70. 118.0 # wlj 6/14 ai angle_coeff @angle:NC_CA_OH 70. 120. # wlj angle_coeff @angle:NC_CA_OS 70. 120.0 # MKD MP2(full)/6-311G(d,p) angle_coeff @angle:NC_CA_SH 70. 117.0 # JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ angle_coeff @angle:NC_CA_S~ 70. 117.0 # JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ angle_coeff @angle:NC_CI_NC 70. 129.1 # ADE angle_coeff @angle:NC_CM_N~ 70. 118.0 # wlj 6/14 ai angle_coeff @angle:NC_CQ_CT 70. 115.5 # wlj angle_coeff @angle:NC_CQ_NC 70. 129.1 # angle_coeff @angle:NC_C~_HC__2 35. 116.0 # wlj imine - check angle_coeff @angle:NC_C~_HC__1 35. 122.0 # wlj angle_coeff @angle:NC_C~_NA 70. 118.6 # angle_coeff @angle:NC_C~_O~ 80. 122.5 # CYT angle_coeff @angle:NC_NZ_NZ 100. 180.0 # wlj azide angle_coeff @angle:NE_C~_NE 70. 105.8 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:NM_C~_O~ 80. 122.9 # angle_coeff @angle:NO_ON_DM 10.0 109.5 # wlj angle_coeff @angle:NS_CT_HC 35. 109.5 # MKD synonym for HC-CT-NA angle_coeff @angle:NS_CW_HA 35. 121.6 # MKD synonym for NA-CW-HA angle_coeff @angle:NT_CT_S~ 50. 114.7 # nev, copy from CT-CT-S rcr HIVRT angle_coeff @angle:NT_C~_CT 70. 116.0 # nev, copy from CT-C -CT rcr HIVRT angle_coeff @angle:NT_C~_CW 70. 116.0 # bhap, copy from CT-C -CT rcr HIVRT angle_coeff @angle:NT_C~_O~ 80. 120.4 # nev, copy from CT-C -O rcr HIVRT angle_coeff @angle:NT_NT_H~ 35.0 106.0 # wlj 1/14 angle_coeff @angle:NT_SY_CT 62.0 102.0 # nev, copy from CT-SY-CT rcr HIVRT angle_coeff @angle:NX_C!_CA 63. 119.8 # MKD synonym for NA-C!-CA angle_coeff @angle:NX_C!_NA 63. 115.7 # MKD synonym for NA-C!-NA angle_coeff @angle:NX_C!_NC 63. 116.2 # MKD synonym for NA-C!-NC angle_coeff @angle:NX_CW_CS 70. 107.7 # MKD synonym for NA-CW-CS angle_coeff @angle:NX_CW_HA 35. 121.6 # MKD synonym for HA-CW-NA angle_coeff @angle:NY_CA_NY 70. 111.8 # jtr: neutral ARG angle_coeff @angle:NZ_CZ_DM 10.0 90.0 # wlj angle_coeff @angle:N^_CT_CT 80. 110.0 # " angle_coeff @angle:N^_CT_C~ 80. 113.0 # " angle_coeff @angle:N^_CT_HC 35. 109.5 # " angle_coeff @angle:N^_CY_S~ 55. 109.0 # " angle_coeff @angle:N^_C^_CY 70. 91.0 # " angle_coeff @angle:N^_C^_O~ 80. 134.0 # " angle_coeff @angle:N~_C=_NA 70. 116.0 # GUA angle_coeff @angle:N~_C=_NC 70. 119.3 # ADE,GUA angle_coeff @angle:N~_CA_HA 35. 119.1 # wlj angle_coeff @angle:N~_CQ_NC 70. 123.3 # wlj angle_coeff @angle:N~_CT_C2 80. 109.7 # Added DSM (from N -CT-C3) angle_coeff @angle:N~_CT_OS 50. 109.5 # lac, copy from CT-CT-OS rcr HIVRT angle_coeff @angle:N~_CY_C^ 70. 117.0 # " angle_coeff @angle:N~_C~_N~ 70. 114.2 # copy from above for Urea (jtr 5-14-91) angle_coeff @angle:N~_C~_O~ 80. 122.9 # AA(OL) angle_coeff @angle:N~_C~_S= 70. 127.0 # wlj mod 9/08 angle_coeff @angle:N~_OH_HO 49. 105.4 # wlj angle_coeff @angle:N~_OS_CB 70. 104.5 # " angle_coeff @angle:N~_SY_CA 100. 103.0 # angle_coeff @angle:N~_SY_CT 100.0 103.0 # angle_coeff @angle:N~_Zn_N~ 20. 109.5 # angle_coeff @angle:N~_Zn_O~ 20. 109.5 # angle_coeff @angle:N§_CB_NC 70. 126.2 # GUA,ADE angle_coeff @angle:N§_CE_NB 70. 113.9 # ADE,GUA angle_coeff @angle:N§_CH_OS 80.0 109.5 # SUG angle_coeff @angle:N§_CK_H5 35. 123.05 # angle_coeff @angle:N§_CK_NB 70. 113.9 # angle_coeff @angle:N§_CM_CT 70. 120. # hept, copy from PHE(OL) rcr HIVRT angle_coeff @angle:N§_CM_H4 35. 119.1 # jtr 12/11/01 angle_coeff @angle:N§_CM_OS 70. 120. # hept, copy from CA-CA-OS rcr HIVRT angle_coeff @angle:N§_CO_OS 50. 109.5 # jtr (12/7/01) angle_coeff @angle:N§_CT_OS 50. 109.5 # angle_coeff @angle:N§_C~_NA 70. 115.4 # URA angle_coeff @angle:N§_C~_NC 70. 118.6 # CYT angle_coeff @angle:N§_C~_O~ 80. 120.9 # URA,CYT angle_coeff @angle:O2_C~_O2 80. 126.0 # GLU(OL) SCH JPC 79,2379 angle_coeff @angle:O2_P~_O2 140.0 119.9 # SUG(OL) angle_coeff @angle:O2_P~_OH 45.0 108.23 # SUG(OL) angle_coeff @angle:O2_P~_OS 100.0 108.23 # SUG(OL) angle_coeff @angle:OA_CW_C= 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ angle_coeff @angle:OA_CW_CM 60. 117.1 # JT-R 2014/04 furan MP2/aug-cc-pVTZ angle_coeff @angle:OA_CW_CS 70. 109.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj angle_coeff @angle:OA_CW_HA 35. 113.4 # wlj furan angle_coeff @angle:OA_CW_NT 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ angle_coeff @angle:OA_CW_OH 60. 115.0 # JT-R 2014/04 furan MP2/aug-cc-pVTZ angle_coeff @angle:OA_CW_OS 60. 115.9 # JT-R 2014/04 furan MP2/aug-cc-pVTZ angle_coeff @angle:OA_CW_SH 60. 116.3 # JT-R 2014/04 furan MP2/aug-cc-pVTZ angle_coeff @angle:OA_CW_S~ 60. 116.8 # JT-R 2014/04 furan MP2/aug-cc-pVTZ angle_coeff @angle:OH_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose angle_coeff @angle:OH_CP_CS 65. 127.7 # JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj angle_coeff @angle:OH_CW_CS 65. 130.0 # JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj angle_coeff @angle:OH_HO_DM 10.0 109.47 # wlj angle_coeff @angle:OH_P~_OH 45.0 102.6 # SUG(OL) angle_coeff @angle:OH_P~_OS 45.0 102.6 # SUG(OL) angle_coeff @angle:OH_SY_CA 75.0 96.4 # angle_coeff @angle:OH_SY_CT 75.0 96.4 # angle_coeff @angle:ON_NO_ON 80. 125.0 # wlj nitro angle_coeff @angle:ON_N~_ON 80. 120.0 # wlj nitrate anion angle_coeff @angle:OS_B~_OS 92.6 104.5 # wlj - temp borate B3LYP angle_coeff @angle:OS_CB_CB 70. 110.6 # wlj angle_coeff @angle:OS_CM_HC 35. 114.5 # angle_coeff @angle:OS_CO_CT 50. 109.5 # hexopyranoses : CT-CT-OS - wd 3/95 Glucose angle_coeff @angle:OS_CO_HC 35.0 109.5 # " : HC-CT-OS - wd 6/95 Glucose angle_coeff @angle:OS_CO_OH 92.6 111.55 # Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) angle_coeff @angle:OS_CO_OS 92.6 111.55 # ACETAL - wlj 2/93 angle_coeff @angle:OS_CW_C= 70. 110.0 # wlj furan angle_coeff @angle:OS_CW_CS 60. 130.0 # JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj angle_coeff @angle:OS_C~_CA 81. 111.4 # wlj angle_coeff @angle:OS_C~_CT 81. 111.4 # " angle_coeff @angle:OS_C~_N~ 81. 111.4 # bhap, copy from OS-C -CT rcr HIVRT angle_coeff @angle:OS_P~_OS 45.0 102.6 # SUG(OL) angle_coeff @angle:OS_SY_F~ 62.0 107.0 # angle_coeff @angle:OS_SY_OY 62.0 107.0 # angle_coeff @angle:OS_Si_OS 60. 110.0 # wlj angle_coeff @angle:OU_U~_OU 150.0 180.0 # J Phys Chem 97, 5685 (1993) angle_coeff @angle:OY_SY_CA 74. 107.2 # angle_coeff @angle:OY_SY_CT 74.0 108.9 # angle_coeff @angle:OY_SY_F~ 62.0 106.2 # wlj 9/19 angle_coeff @angle:OY_SY_NT 74.0 108.9 # nev, copy from OY-SY-CT rcr HIVRT angle_coeff @angle:OY_SY_N~ 120.0 107.0 # angle_coeff @angle:OY_SY_OH 74.0 108.7 # angle_coeff @angle:OY_SY_OY__2 104.0 119.0 # angle_coeff @angle:OY_SY_OY__1 104.0 123.0 # wlj 9/19 from MeSO2F angle_coeff @angle:OY_SZ_CT 74.0 107.0 # angle_coeff @angle:OY_SZ_DM 10.0 90. # dummy angle_coeff @angle:O~_C~_Br 75. 119.0 # wlj angle_coeff @angle:O~_C~_Cl 75. 119.0 # wlj angle_coeff @angle:O~_C~_HC 35. 123.0 # wlj angle_coeff @angle:O~_C~_NE 70. 127.5 # MKD MP2(full)/6-311G(d,p) - hydantoin angle_coeff @angle:O~_C~_O2 80. 126.0 # adk angle_coeff @angle:O~_C~_OH 80. 121.0 # RCOOH wlj 2/15/95 angle_coeff @angle:O~_C~_OS 83. 123.4 # J.Comp.Chem.1990,11,1181 for SKF8 angle_coeff @angle:O~_C~_O~ 80. 126.0 # COO- terminal residues angle_coeff @angle:O~_C°_O~ 160. 180. # wlj 1/23 fro CO2 - check angle_coeff @angle:O~_P~_OH 100.0 108.23 # SUG(OL) angle_coeff @angle:O~_P~_OS 100.0 108.23 # SUG(OL) angle_coeff @angle:P~_CA_CA 85. 119.4 # angle_coeff @angle:P~_OS_P~ 100. 120.5 # angle_coeff @angle:S=_C~_HC 35. 127.0 # wlj angle_coeff @angle:SA_CP_C! 63. 121.7 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:SA_CP_C= 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_CM 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_CS 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:SA_CP_CT 70. 121.4 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_CV 70. 111.0 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:SA_CP_CY 70. 121.1 # JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_HA 35. 120.0 # MKD New Thiophene MP2(full)/6-311G(d,p) angle_coeff @angle:SA_CP_NT 70. 120.8 # JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_OH 70. 120.3 # JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_OS 60. 120.3 # JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_SH 65. 121.6 # JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ angle_coeff @angle:SA_CP_S~ 65. 121.6 # JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ angle_coeff @angle:SA_CR_HA 35. 125.0 # wlj 12/07 angle_coeff @angle:SA_CW_CT 70. 125.0 # wlj 1/09 angle_coeff @angle:SH_CW_CS 65. 130.0 # JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj angle_coeff @angle:SH_HS_DM 10.0 109.47 # wlj angle_coeff @angle:SY_CA_CA 85. 119.4 # angle_coeff @angle:SY_CT_F~ 50. 109.5 # bhap, copy from CT-CT-F rcr HIVRT angle_coeff @angle:SY_CT_HC 35.0 109.5 # angle_coeff @angle:SY_NT_H~ 35.0 115.0 # bhap, adjusted from CT-NT-H rcr HIVRT angle_coeff @angle:SY_N~_CT 50. 120.0 # angle_coeff @angle:SY_OH_HO 74.0 110.0 # angle_coeff @angle:SZ_CT_HC 35.0 109.5 # angle_coeff @angle:Si_CT_HC 35. 110.9 # wlj fit to expt angle_coeff @angle:Si_OH_HO 40. 117.0 # wlj angle_coeff @angle:Si_OS_Si 20. 145.0 # wlj angle_coeff @angle:S~_CA_CA 85. 119.4 # thioanisole copy from SY-CA-CA rcr HIVRT angle_coeff @angle:S~_CB_CB 70. 111.0 # wlj angle_coeff @angle:S~_CM_CM 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT angle_coeff @angle:S~_CM_NA 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT angle_coeff @angle:S~_CM_N§ 85. 119.4 # hept, copy from SY-CA-CA rcr HIVRT angle_coeff @angle:S~_CR_CT 70. 125.0 # wlj 1/09 angle_coeff @angle:S~_CR_NT 70. 120.2 # wlj angle_coeff @angle:S~_CR_N~ 70. 125.0 # wlj 12/07 angle_coeff @angle:S~_CW_CS 65. 130.0 # JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj angle_coeff @angle:S~_CW_CV 70. 111.0 # wlj angle_coeff @angle:S~_CW_HA 35. 125.0 # wlj 12/07 angle_coeff @angle:S~_CW_N~ 70. 125.0 # wlj 12/07 angle_coeff @angle:S~_CZ_CZ 140. 180. # wlj 9/06 angle_coeff @angle:YC_CY_CY 30.0 79.2 # " angle_coeff @angle:tipH_tipO_tipH 55.00 104.52 # TIP3/4/5P/F H-O-H angle_coeff @angle:spcH_spcO_spcH 55.00 109.47 # SPC-SPC/E H-O-H angle_coeff @angle:opcH_opcO_opcH 55.00 103.6 # OPC H-O-H } # (end of angle_coeffs) write_once("Data Angles By Type") { @angle:C£_C2_CH @atom:*_b*_aC**_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C£_CB_CA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C£_CB_CC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* @angle:C£_CB_CD @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* @angle:C£_CB_CN @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* @angle:C£_CC_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:C£_CG_NA @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:C£_CT_CT @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C£_CT_HC @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:C2_C£_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @angle:C2_C£_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCC*_d*_i* @angle:C2_C£_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @angle:C2_C£_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CB_C£_CG @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCG*_d*_i* @angle:CB_C£_CT @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CB_C£_CW @atom:*_b*_aCB*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CT_C£_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* @angle:HC_C£_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCB*_d*_i* @angle:HC_C£_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC**_d*_i* @atom:*_b*_aCW*_d*_i* @angle:Br_CM_HC @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:Br_CT_Br @atom:*_b*_aBr*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:Br_Si_CT @atom:*_b*_aBr*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:B~_OS_CT @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C!_C!_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:C!_C!_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:C!_C=_C= @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:C!_C=_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:C!_CA_C! @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:C!_CA_HA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:C!_CA_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:C!_CA_OH @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:C!_CB_CB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:C!_CR_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:C!_CR_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:C!_CR_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:C!_CV_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:C!_CW_NA @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:C!_CW_NS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* @angle:C!_CW_OS @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:C!_NA_CW @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:C!_NA_H~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:C!_NA_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:C!_NC_DM @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:C!_NC_NC @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:C!_NE_C~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:C!_NX_NB @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNX*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:C!_N~_S~ @atom:*_b*_aC!*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* @angle:C2_C2_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C2_C2_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C2_C2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C2_C2_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C2_C2_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* @angle:C2_C2_F~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:C2_C2_N2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* @angle:C2_C2_N3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN3*_d*_i* @angle:C2_C2_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:C2_C2_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:C2_C2_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:C2_C2_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:C2_C2_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @angle:C2_C7_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C2_C7_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C2_C8_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C2_C8_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C2_C8_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C2_CA_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C2_CA_CB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:C2_CA_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCD*_d*_i* @angle:C2_CC_CF @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCF*_d*_i* @angle:C2_CC_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCG*_d*_i* @angle:C2_CC_CV @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* @angle:C2_CC_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:C2_CC_NA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:C2_CC_NB @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:C2_CD_CD @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* @angle:C2_CH_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C2_CH_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C2_CH_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C2_CH_CH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C2_CH_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:C2_CH_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:C2_CH_N§ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:C2_CH_OH @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:C2_CH_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:C2_CO_OS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:C2_CS_CC @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCC*_d*_i* @angle:C2_CS_CG @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCG*_d*_i* @angle:C2_CS_CW @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:C2_CT_C2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C2_CT_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C2_CT_NT @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:C2_C~_N~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:C2_C~_O2 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* @angle:C2_C~_O~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:C2_N2_CA @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN2*_d*_i* 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@atom:*_b*_aC3*_d*_i* @angle:C2_OS_CO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @angle:C2_OS_HO @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aHO*_d*_i* @angle:C2_OS_P~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @angle:C2_SH_HS @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @angle:C2_SH_LP @atom:*_b*_aC2*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aLP*_d*_i* @angle:C2_S~_C3 @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C2_S~_LP @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aLP*_d*_i* @angle:C2_S~_S~ @atom:*_b*_aC2*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aS~*_d*_i* @angle:C3_C2_C3 @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C3_C2_CH @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C3_C2_CO @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCO*_d*_i* @angle:C3_C2_CT @atom:*_b*_aC3*_d*_i* @atom:*_b*_aC2*_d*_i* 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@atom:*_b*_aP~*_d*_i* @angle:CJ_CA_N2 @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @angle:CJ_CA_NC @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CJ_CJ_N§ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:CJ_CM_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CJ_C~_NA @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CJ_C~_O~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:CJ_N§_CT @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CJ_N§_H~ @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CK_NA_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CK_NA_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CK_N§_CO @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @angle:CK_N§_CT @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CK_N§_H~ @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CM_Br_XB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* @angle:CM_C=_C= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:CM_C=_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CM_C=_C~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:CM_C=_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:CM_C=_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CM_C=_N= @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN=*_d*_i* @angle:CM_C=_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CM_C=_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:CM_CA_N2 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aN2*_d*_i* @angle:CM_CA_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CM_CA_NC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CM_CJ_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:CM_CM_Br @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:CM_CM_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CM_CM_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @angle:CM_CM_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:CM_CM_Cl @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:CM_CM_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:CM_CM_H4 @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* @angle:CM_CM_HA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:CM_CM_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CM_CM_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CM_CM_N§ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:CM_CM_OH @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:CM_CM_OS @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:CM_CT_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:CM_CT_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:CM_CT_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CM_CT_F~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:CM_CT_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CM_CY_CY @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @angle:CM_CY_HC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CM_CZ_CZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:CM_CZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* @angle:CM_Cl_XC @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* @angle:CM_C~_NA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CM_C~_N~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:CM_C~_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:CM_C°_CM @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:CM_C°_O~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:CM_I~_XI @atom:*_b*_aCM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* @angle:CM_NA_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CM_NC_CB @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:CM_NZ_NZ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* @angle:CM_N~_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CM_N§_CO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @angle:CM_N§_CT @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CM_N§_H~ @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CM_OH_HO @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @angle:CM_OS_CA @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:CN_CA_HA @atom:*_b*_aCN*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:CN_NA_CW @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CN_NA_H~ @atom:*_b*_aCN*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CO_CT_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CO_CT_HC @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CO_CT_OH @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:CO_OH_HO @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @angle:CO_OS_CT @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CP_C!_C= @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:CP_C!_CA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:CP_C!_NA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CP_C!_NC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CP_CM_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CP_CS_C! @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:CP_CS_HA @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:CP_CT_HC @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CP_NA_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CP_NT_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CP_NT_H~ @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CP_OH_HO @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @angle:CP_OS_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CP_SA_CP @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @angle:CP_SA_NB @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:CP_SH_HS @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @angle:CP_S~_CT @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CQ_N2_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CQ_NC_C! @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:CQ_NC_CQ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @angle:CQ_NC_DM @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CQ_NC_NC @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CQ_N~_H~ @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CR_C!_NA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CR_C!_NC @atom:*_b*_aCR*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CR_CS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CR_NA_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CR_NA_H~ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CR_NA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:CR_NB_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:CR_NB_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCR*_d*_i* @angle:CR_NB_CV__2 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* @angle:CR_NB_CV__1 @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCV*_d*_i* @angle:CR_NB_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CR_NB_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CR_NB_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:CR_NB_OA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aOA*_d*_i* @angle:CR_NB_SA @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @atom:*_b*_aSA*_d*_i* @angle:CR_NC_CQ @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCQ*_d*_i* @angle:CR_OA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCR*_d*_i* @angle:CR_OS_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:CR_OS_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCR*_d*_i* @angle:CR_OS_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CR_OS_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CR_SA_CR @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @angle:CR_SA_NB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSA*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:CR_SY_CT @atom:*_b*_aCR*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CR_S~_CB @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:CR_S~_CW @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CR_S~_DM @atom:*_b*_aCR*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CS_C!_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CS_C!_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CS_CB_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:CS_CB_CC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCC*_d*_i* @angle:CS_CB_CD @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCD*_d*_i* @angle:CS_CB_CN @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCN*_d*_i* @angle:CS_CP_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:CS_CP_C= @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:CS_CP_CM @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:CS_CP_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CS_CP_CY @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* @angle:CS_CP_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:CS_CP_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:CS_CP_OS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:CS_CP_SH @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @angle:CS_CP_S~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @angle:CS_CR_NA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CS_CR_NC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CS_CS_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:CS_CS_CP @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCP*_d*_i* @angle:CS_CS_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:CS_CT_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CS_CT_HC @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CS_CU_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CS_CW_C! @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:CS_CW_CA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:CS_CW_CT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CS_CW_HA @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:CS_CW_NS @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNS*_d*_i* @angle:CS_CW_NT @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:CS_C~_O~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:CS_NZ_NZ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* @angle:CS_N~_H~ @atom:*_b*_aCS*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CT_Br_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CT_Br_XB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aXB*_d*_i* @angle:CT_C+_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_C+_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CT_C2_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:CT_C7_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:CT_C7_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:CT_C7_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:CT_C7_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC7*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_C8_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:CT_C8_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:CT_C8_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:CT_C8_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC8*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_CA_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CT_CC_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCV*_d*_i* @angle:CT_CC_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CT_CC_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CT_CC_NB @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCC*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:CT_CH_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:CT_CM_C= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:CT_CM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_CM_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CT_CO_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CT_CO_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:CT_CO_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:CT_CS_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CT_CT_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:CT_CT_C+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @angle:CT_CT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_CT_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:CT_CT_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:CT_CT_F~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:CT_CT_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CT_CT_I~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @angle:CT_CT_N2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @angle:CT_CT_N3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @angle:CT_CT_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CT_CT_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @angle:CT_CT_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* @angle:CT_CT_NO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* @angle:CT_CT_NT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:CT_CT_NY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* @angle:CT_CT_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:CT_CT_N§ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:CT_CT_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:CT_CT_OS @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:CT_CT_P+ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP+*_d*_i* @angle:CT_CT_P~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aP~*_d*_i* @angle:CT_CT_SH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSH*_d*_i* @angle:CT_CT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSY*_d*_i* @angle:CT_CT_SZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSZ*_d*_i* @angle:CT_CT_Si @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aSi*_d*_i* @angle:CT_CT_S~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aS~*_d*_i* @angle:CT_CV_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CT_CW_CV @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* @angle:CT_CW_CW @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:CT_CW_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CT_CW_OA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOA*_d*_i* @angle:CT_CX_CX @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* @angle:CT_CX_NA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:CT_CY_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_CY_O^__2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* @angle:CT_CY_O^__1 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* @angle:CT_CZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:CT_CZ_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* @angle:CT_Cl_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CT_Cl_XC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aXC*_d*_i* @angle:CT_C~_Br @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:CT_C~_CA @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:CT_C~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_C~_Cl @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:CT_C~_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:CT_C~_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CT_C~_NE @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @angle:CT_C~_NM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @angle:CT_C~_N~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:CT_C~_O2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* @angle:CT_C~_OH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:CT_C~_O~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:CT_C~_S= @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* @angle:CT_F~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CT_HC_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CT_HC_HC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CT_I~_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CT_I~_XI @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aXI*_d*_i* @angle:CT_N2_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_N2_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* @angle:CT_N2_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CT_N3_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_N3_H3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* @angle:CT_NC_NC @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:CT_NC_NZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aNZ*_d*_i* @angle:CT_NC_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aON*_d*_i* @angle:CT_NE_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_NE_C~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:CT_NM_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_NO_ON @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* @angle:CT_NT_C2 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:CT_NT_C3 @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:CT_NT_CH @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:CT_NT_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_NT_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CT_NT_SY @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aSY*_d*_i* @angle:CT_NY_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNY*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CT_NZ_CZ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:CT_N~_CT @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CT_N~_H~ @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CT_OH_DM @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:CT_OH_HO @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOH*_d*_i* 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@atom:*_b*_aO~*_d*_i* @angle:CY_N^_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CY_N^_C^ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aC^*_d*_i* @angle:CY_N~_C~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:CY_N~_H~ @atom:*_b*_aCY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:CY_O^_CY @atom:*_b*_aCY*_d*_i* @atom:*_b*_aO^*_d*_i* @atom:*_b*_aCY*_d*_i* @angle:CY_S~_CT @atom:*_b*_aCY*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:CZ_C=_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CZ_CM_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CZ_CY_HC @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:CZ_C~_O~ @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:CZ_S~_CT @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C^_N^_CT @atom:*_b*_aC^*_d*_i* @atom:*_b*_aN^*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:Cl_CM_HC @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:Cl_CT_Cl @atom:*_b*_aCl*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:Cl_Si_CT @atom:*_b*_aCl*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C|_C=_CM @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:C|_C=_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C|_C=_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:C|_C|_C= @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:C|_C|_CT @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C|_C|_CZ @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:C|_C|_C| @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @angle:C|_C|_HC @atom:*_b*_aC|*_d*_i* @atom:*_b*_aC|*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:C~_C2_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C~_C2_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C~_C2_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:C~_C2_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC2*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:C~_CA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C~_CA_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_CA_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:C~_CA_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:C~_CB_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:C~_CB_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:C~_CB_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:C~_CB_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:C~_CD_CD @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCD*_d*_i* @atom:*_b*_aCD*_d*_i* @angle:C~_CH_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C~_CH_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C~_CH_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C~_CH_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:C~_CH_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:C~_CJ_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCJ*_d*_i* @atom:*_b*_aCJ*_d*_i* @angle:C~_CM_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C~_CM_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCJ*_d*_i* @angle:C~_CM_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:C~_CM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_CM_CY @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCY*_d*_i* @angle:C~_CM_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:C~_CM_HA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:C~_CM_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:C~_CS_CW @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:C~_CT_Br @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:C~_CT_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C~_CT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_CT_Cl @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:C~_CT_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:C~_CT_F~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:C~_CT_HC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:C~_CT_N3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @angle:C~_CT_NC @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:C~_CT_NE @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNE*_d*_i* @angle:C~_CT_NT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:C~_CT_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:C~_CT_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:C~_CV_CB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:C~_CV_NB @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:C~_CW_CS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:C~_CW_NA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:C~_CZ_CZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:C~_CZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aNZ*_d*_i* @angle:C~_C~_N~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:C~_C~_O~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:C~_N=_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN=*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:C~_NA_C! @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:C~_NA_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C~_NA_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:C~_NA_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:C~_NA_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:C~_NC_C= @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:C~_NC_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C~_NC_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_NE_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:C~_NM_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_NT_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_NZ_NZ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNZ*_d*_i* @atom:*_b*_aNZ*_d*_i* @angle:C~_N~_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C~_N~_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C~_N~_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C~_N~_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C~_N~_CQ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* @angle:C~_N~_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_N~_C~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @angle:C~_N~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:C~_N~_H2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH2*_d*_i* @angle:C~_N~_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:C~_N~_OH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:C~_N~_OS @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:C~_N~_S~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aS~*_d*_i* @angle:C~_N~_Zn @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @angle:C~_N§_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C~_N§_CJ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCJ*_d*_i* @angle:C~_N§_CM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:C~_N§_CO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @angle:C~_N§_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_N§_H~ @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN§*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:C~_OH_HO @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @angle:C~_OS_C2 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:C~_OS_C3 @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC3*_d*_i* @angle:C~_OS_CA @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C~_OS_CH @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCH*_d*_i* @angle:C~_OS_CT @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C~_O~_DM @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:C°_CM_CA @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:C°_CM_CT @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:C°_CM_F~ @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:C°_CM_HC @atom:*_b*_aC°*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:D3_D3_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @angle:D3_D3_DM @atom:*_b*_aD3*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:D3_DM_D3 @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @angle:DM_Br_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_C=_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:DM_C=_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:DM_C=_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:DM_CM_C= @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:DM_CM_CM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:DM_CM_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:DM_CZ_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:DM_CZ_CZ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:DM_CZ_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:DM_Cl_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_D3_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_DM_Br @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:DM_DM_Cl @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:DM_DM_D3 @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aD3*_d*_i* @angle:DM_DM_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_DM_F~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:DM_DM_I~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @angle:DM_F~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aF~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_HA_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHA*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_HC_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_HC_HC @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHC*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:DM_HO_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_HS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_H~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_H~_NT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aH~*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:DM_I~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aI~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_N3_CA @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:DM_N3_CR @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCR*_d*_i* @angle:DM_N3_CT @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:DM_NT_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:DM_N~_H~ @atom:*_b*_aDM*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:DM_OH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_ON_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aON*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_OS_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_O~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aO~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_SH_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aSH*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:DM_S~_DM @atom:*_b*_aDM*_d*_i* @atom:*_b*_aS~*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:F~_CF_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCF*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:F~_CM_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:F~_CM_HC @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:F~_CT_F~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:F~_C~_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:F~_C~_O~ @atom:*_b*_aF~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:F~_Si_CT @atom:*_b*_aF~*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:H2_N2_H2 @atom:*_b*_aH2*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH2*_d*_i* @angle:H3_N2_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN2*_d*_i* @atom:*_b*_aH3*_d*_i* @angle:H3_N3_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN3*_d*_i* @atom:*_b*_aH3*_d*_i* @angle:H3_N~_H3 @atom:*_b*_aH3*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aH3*_d*_i* @angle:H4_CW_NA @atom:*_b*_aH4*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:H5_CQ_NC @atom:*_b*_aH5*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:HA_CA_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:HA_CA_DM @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:HA_CA_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HA_CA_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:HA_CK_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HA_CK_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:HA_CK_N§ @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:HA_CM_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HA_CQ_NC @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:HA_CR_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HA_CR_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:HA_CR_OA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aOA*_d*_i* @angle:HA_CS_CU @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCU*_d*_i* @angle:HA_CU_CS @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCU*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:HA_CV_CW @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:HA_CV_NB @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCV*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:HA_CW_C= @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:HA_CW_CA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:HA_CW_CV @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* @angle:HA_CW_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HA_CX_CX @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aCX*_d*_i* @angle:HA_CX_NA @atom:*_b*_aHA*_d*_i* @atom:*_b*_aCX*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HC_C=_C! @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:HC_C=_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aC=*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:HC_CM_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:HC_CM_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HC_CM_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:HC_CO_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:HC_CO_N§ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:HC_CS_CB @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:HC_CS_CW @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCS*_d*_i* @atom:*_b*_aCW*_d*_i* @angle:HC_CT_Br @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:HC_CT_C+ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC+*_d*_i* @angle:HC_CT_C2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:HC_CT_CQ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCQ*_d*_i* @angle:HC_CT_CU @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCU*_d*_i* @angle:HC_CT_CZ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:HC_CT_Cl @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:HC_CT_F~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:HC_CT_HC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:HC_CT_I~ @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aI~*_d*_i* @angle:HC_CT_N2 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN2*_d*_i* @angle:HC_CT_N3 @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aN3*_d*_i* @angle:HC_CT_NA @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:HC_CT_NC @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:HC_CT_NE @atom:*_b*_aHC*_d*_i* @atom:*_b*_aCT*_d*_i* 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@atom:*_b*_aNC*_d*_i* @angle:N~_CA_HA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:N~_CQ_NC @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCQ*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:N~_CT_C2 @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aC2*_d*_i* @angle:N~_CT_OS @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:N~_CY_C^ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aC^*_d*_i* @angle:N~_C~_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:N~_C~_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:N~_C~_S= @atom:*_b*_aN~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aS=*_d*_i* @angle:N~_OH_HO @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @angle:N~_OS_CB @atom:*_b*_aN~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:N~_SY_CA @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:N~_SY_CT @atom:*_b*_aN~*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:N~_Zn_N~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:N~_Zn_O~ @atom:*_b*_aN~*_d*_i* @atom:*_b*_aZn*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:N§_CB_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:N§_CE_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCE*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:N§_CH_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCH*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:N§_CK_H5 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aH5*_d*_i* @angle:N§_CK_NB @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCK*_d*_i* @atom:*_b*_aNB*_d*_i* @angle:N§_CM_CT @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:N§_CM_H4 @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aH4*_d*_i* @angle:N§_CM_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:N§_CO_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:N§_CT_OS @atom:*_b*_aN§*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:N§_C~_NA @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:N§_C~_NC @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNC*_d*_i* @angle:N§_C~_O~ @atom:*_b*_aN§*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:O2_C~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* @angle:O2_P~_O2 @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aO2*_d*_i* @angle:O2_P~_OH @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:O2_P~_OS @atom:*_b*_aO2*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:OA_CW_C= @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:OA_CW_CM @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:OA_CW_CS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:OA_CW_HA @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:OA_CW_NT @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:OA_CW_OH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:OA_CW_OS @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:OA_CW_SH @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aSH*_d*_i* @angle:OA_CW_S~ @atom:*_b*_aOA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aS~*_d*_i* @angle:OH_CO_HC @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:OH_CP_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:OH_CW_CS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:OH_HO_DM @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:OH_P~_OH @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:OH_P~_OS @atom:*_b*_aOH*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:OH_SY_CA @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:OH_SY_CT @atom:*_b*_aOH*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:ON_NO_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aNO*_d*_i* @atom:*_b*_aON*_d*_i* @angle:ON_N~_ON @atom:*_b*_aON*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aON*_d*_i* @angle:OS_B~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aB~*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:OS_CB_CB @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:OS_CM_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:OS_CO_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:OS_CO_HC @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:OS_CO_OH @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:OS_CO_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCO*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:OS_CW_C= @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:OS_CW_CS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:OS_C~_CA @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:OS_C~_CT @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:OS_C~_N~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:OS_P~_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:OS_SY_F~ @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:OS_SY_OY @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* @angle:OS_Si_OS @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:OU_U~_OU @atom:*_b*_aOU*_d*_i* @atom:*_b*_aU~*_d*_i* @atom:*_b*_aOU*_d*_i* @angle:OY_SY_CA @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:OY_SY_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:OY_SY_F~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:OY_SY_NT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:OY_SY_N~ @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:OY_SY_OH @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:OY_SY_OY__2 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* @angle:OY_SY_OY__1 @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOY*_d*_i* @angle:OY_SZ_CT @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:OY_SZ_DM @atom:*_b*_aOY*_d*_i* @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:O~_C~_Br @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aBr*_d*_i* @angle:O~_C~_Cl @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aCl*_d*_i* @angle:O~_C~_HC @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:O~_C~_NE @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aNE*_d*_i* @angle:O~_C~_O2 @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO2*_d*_i* @angle:O~_C~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:O~_C~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:O~_C~_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:O~_C°_O~ @atom:*_b*_aO~*_d*_i* @atom:*_b*_aC°*_d*_i* @atom:*_b*_aO~*_d*_i* @angle:O~_P~_OH @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:O~_P~_OS @atom:*_b*_aO~*_d*_i* @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:P~_CA_CA @atom:*_b*_aP~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:P~_OS_P~ @atom:*_b*_aP~*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aP~*_d*_i* @angle:S=_C~_HC @atom:*_b*_aS=*_d*_i* @atom:*_b*_aC~*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:SA_CP_C! @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC!*_d*_i* @angle:SA_CP_C= @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aC=*_d*_i* @angle:SA_CP_CM @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:SA_CP_CS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:SA_CP_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:SA_CP_CV @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCV*_d*_i* @angle:SA_CP_CY @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aCY*_d*_i* @angle:SA_CP_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:SA_CP_NT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:SA_CP_OH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOH*_d*_i* @angle:SA_CP_OS @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aOS*_d*_i* @angle:SA_CP_SH @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aSH*_d*_i* @angle:SA_CP_S~ @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCP*_d*_i* @atom:*_b*_aS~*_d*_i* @angle:SA_CR_HA @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:SA_CW_CT @atom:*_b*_aSA*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:SH_CW_CS @atom:*_b*_aSH*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:SH_HS_DM @atom:*_b*_aSH*_d*_i* @atom:*_b*_aHS*_d*_i* @atom:*_b*_aDM*_d*_i* @angle:SY_CA_CA @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:SY_CT_F~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aF~*_d*_i* @angle:SY_CT_HC @atom:*_b*_aSY*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:SY_NT_H~ @atom:*_b*_aSY*_d*_i* @atom:*_b*_aNT*_d*_i* @atom:*_b*_aH~*_d*_i* @angle:SY_N~_CT @atom:*_b*_aSY*_d*_i* @atom:*_b*_aN~*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:SY_OH_HO @atom:*_b*_aSY*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @angle:SZ_CT_HC @atom:*_b*_aSZ*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:Si_CT_HC @atom:*_b*_aSi*_d*_i* @atom:*_b*_aCT*_d*_i* @atom:*_b*_aHC*_d*_i* @angle:Si_OH_HO @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOH*_d*_i* @atom:*_b*_aHO*_d*_i* @angle:Si_OS_Si @atom:*_b*_aSi*_d*_i* @atom:*_b*_aOS*_d*_i* @atom:*_b*_aSi*_d*_i* @angle:S~_CA_CA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCA*_d*_i* @atom:*_b*_aCA*_d*_i* @angle:S~_CB_CB @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCB*_d*_i* @atom:*_b*_aCB*_d*_i* @angle:S~_CM_CM @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aCM*_d*_i* @angle:S~_CM_NA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aNA*_d*_i* @angle:S~_CM_N§ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCM*_d*_i* @atom:*_b*_aN§*_d*_i* @angle:S~_CR_CT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aCT*_d*_i* @angle:S~_CR_NT @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aNT*_d*_i* @angle:S~_CR_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCR*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:S~_CW_CS @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCS*_d*_i* @angle:S~_CW_CV @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aCV*_d*_i* @angle:S~_CW_HA @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aHA*_d*_i* @angle:S~_CW_N~ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCW*_d*_i* @atom:*_b*_aN~*_d*_i* @angle:S~_CZ_CZ @atom:*_b*_aS~*_d*_i* @atom:*_b*_aCZ*_d*_i* @atom:*_b*_aCZ*_d*_i* @angle:YC_CY_CY @atom:*_b*_aYC*_d*_i* @atom:*_b*_aCY*_d*_i* @atom:*_b*_aCY*_d*_i* @angle:tipH_tipO_tipH @atom:*_b*_atipH*_d*_i* @atom:*_b*_atipO*_d*_i* @atom:*_b*_atipH*_d*_i* @angle:spcH_spcO_spcH @atom:*_b*_aspcH*_d*_i* @atom:*_b*_aspcO*_d*_i* @atom:*_b*_aspcH*_d*_i* @angle:opcH_opcO_opcH @atom:*_b*_aopcH*_d*_i* @atom:*_b*_aopcO*_d*_i* @atom:*_b*_aopcH*_d*_i* } # (end of angles by type) # ----------- Dihedral Interactions: ------------ # https://docs.lammps.org/dihedral_opls.html # Syntax: # dihedral_coeff DihedralTypeName parameters... write_once("In Settings") { dihedral_coeff @dihedral:€€_€€_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide dihedral_coeff @dihedral:€€_C£_CB_€€ 0.0 3.35 0.0 0.0 # dihedral_coeff @dihedral:€€_C£_CW_€€ 0.0 13.05 0.0 0.0 # dihedral_coeff @dihedral:€€_C€_Br_XB 0.000 0.000 0.000 0.0 # halogen bond dihedral_coeff @dihedral:€€_C€_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond dihedral_coeff @dihedral:€€_C€_I~_XI 0.000 0.000 0.000 0.0 # halogen bond dihedral_coeff @dihedral:€€_CA_CA_€€ 0.0 7.250 0.0 0.0 # in aromatic ring dihedral_coeff @dihedral:€€_CA_CB_€€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:€€_CB_CB_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_CB_CN_€€ 0.0 6.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CB_CS_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_CK_NA_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CK_NB_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CK_NC_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CM_CM_€€ 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:€€_CM_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:€€_CM_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:€€_CM_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:€€_CR_CS_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_CR_NA_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CR_NB_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CR_NC_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CS_CW_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_CS_C~_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_CW_CV_€€ 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:€€_CW_CW_€€ 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:€€_CW_NA_€€__2 0.0 3.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CW_NA_€€__1 0.0 2.80 0.0 0.0 # dihedral_coeff @dihedral:€€_CW_NB_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:€€_CY_C^_€€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:€€_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:€€_CY_S~_€€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:€€_CZ_CZ_€€ 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:€€_C|_C|_€€ 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:€€_C~_CB_€€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:€€_NA_CB_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_NA_CN_€€ 0.0 3.05 0.0 0.0 # dihedral_coeff @dihedral:€€_NA_CR_€€ 0.0 4.65 0.0 0.0 # dihedral_coeff @dihedral:€€_NA_CW_€€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:€€_NA_NB_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_NB_CB_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_NB_CR_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_NB_CU_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_NB_CV_€€ 0.0 4.80 0.0 0.0 # dihedral_coeff @dihedral:€€_NB_NB_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:€€_NC_CA_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_NC_CB_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_NC_CQ_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_NC_CR_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_N~_CB_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_N~_CQ_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:€€_N~_CS_€€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:€€_N~_CU_€€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:€€_N~_CW_€€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:€€_Zn_N~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) dihedral_coeff @dihedral:€€_Zn_O~_€€ 0.000 0.000 0.000 0.0 # JACS 113, 8262 (91) dihedral_coeff @dihedral:€€_CA_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles dihedral_coeff @dihedral:€€_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like dihedral_coeff @dihedral:€€_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles dihedral_coeff @dihedral:€€_CA_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide dihedral_coeff @dihedral:€€_CQ_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like dihedral_coeff @dihedral:€€_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:€€_CT_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles dihedral_coeff @dihedral:€€_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides dihedral_coeff @dihedral:€€_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles dihedral_coeff @dihedral:€€_CT_SY_N~ 0.0 0.0 0.0 0.0 # sulfonamide dihedral_coeff @dihedral:€€_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide dihedral_coeff @dihedral:€€_C|_CZ_NZ 0.0 0.0 0.0 0.0 # nitriles dihedral_coeff @dihedral:€€_N~_SY_OY 0.0 0.0 0.0 0.0 # sulfonamide dihedral_coeff @dihedral:€T_CT_C~_O2 0.000 0.820 0.000 0.0 # carboxylate ?=C,N dihedral_coeff @dihedral:€T_CT_C~_O~ 0.000 0.820 0.000 0.0 # carboxylate ?=C,N dihedral_coeff @dihedral:C£_CT_CT_C~ -1.697 -0.456 0.585 0.0 # dihedral_coeff @dihedral:C€_CA_CB_C€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:C€_CA_CB_N€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:C€_CB_CB_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_CS_CW_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_CS_CW_H€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_CS_CW_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles dihedral_coeff @dihedral:C€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles dihedral_coeff @dihedral:C€_CW_CV_C€ 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:C€_CW_CW_C€ 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:C€_NA_CB_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_NA_CB_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_NA_CW_C€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:C€_NA_CW_H€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:C€_NB_CB_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_NC_CA_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_NC_CB_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_NC_CB_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_NC_CQ_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_N^_CT_C€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:C€_N~_CQ_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:H€_CT_NA_C€ 0.000 0.000 0.000 0.0 # heterocycles dihedral_coeff @dihedral:H€_CT_N§_C€ 0.000 0.000 0.000 0.0 # heterocycles dihedral_coeff @dihedral:H€_CW_CW_C€ 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:N€_CA_CA_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:N€_CA_CB_C€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:N€_CA_CB_N€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:N€_CB_CB_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:N€_CB_CB_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:N€_CR_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:N€_CR_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:N€_CR_NA_C€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:N€_CR_NB_C€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:N€_CW_CW_N€ 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:N€_C~_CB_C€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:N€_C~_CB_N€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:N€_NA_CW_C€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:N€_NA_CW_H€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:O€_CA_CA_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:O€_CA_CA_O€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:S€_CA_CA_S€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol dihedral_coeff @dihedral:C€_CW_CV_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:C€_CW_CW_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:C€_NA_CT_CT__2 0.00 -0.576 0.0 0.0 # Ping added for .. dihedral_coeff @dihedral:C€_NA_CT_CT__1 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:C€_NA_CT_OS__2 0.00 -1.876 0.0 0.0 # Ping added for chi in nucleoside dihedral_coeff @dihedral:C€_NA_CT_OS__1 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:C€_NC_CQ_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_N^_CT_HC 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:C€_N~_CQ_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C€_N§_CT_CT 1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:C€_N§_CT_OS 1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:H€_CW_CW_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:N€_CA_N2_H~ 0.000 3.80 0.0 0.0 # aniline-like dihedral_coeff @dihedral:N€_CA_NT_H~ 0.000 3.80 0.0 0.0 # aniline-like dihedral_coeff @dihedral:N€_CA_SH_HS 0.850 2.660 0.000 0.0 # 2-thiopyridine, JT-R 2014/04 AA/CM1A dihedral_coeff @dihedral:N€_CR_SA_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:N€_CT_OS_CT -0.50 -1.50 1.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:N€_CW_CW_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:O€_CB_CS_NC 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:O€_CT_CA_CA 0.000 0.000 0.000 0.0 # benzyl alcohols & ethers dihedral_coeff @dihedral:CT_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_C£_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CT_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-ethylindole dihedral_coeff @dihedral:CT_CT_C£_CW -0.714 0.000 0.000 0.0 # 3-ethylindole dihedral_coeff @dihedral:HC_CT_C£_CB 0.000 0.000 0.000 0.0 # 3-methylindole dihedral_coeff @dihedral:HC_CT_C£_CW 0.000 0.000 -0.480 0.0 # 3-methylindole dihedral_coeff @dihedral:CA_CA_N~_€€ 0.0 2.100 0.0 0.0 # N-phenylamide dihedral_coeff @dihedral:CT_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CT_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CT_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CT_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CT_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CT_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CT_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CY_CY_N^_€€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:Cl_CT_CS_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic dihedral_coeff @dihedral:Cl_CT_CW_€€ 0.000 -0.400 0.000 0.0 # chloromethyl aromatic dihedral_coeff @dihedral:F~_CT_CS_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic dihedral_coeff @dihedral:F~_CT_CW_€€ 0.000 0.450 0.000 0.0 # fluoromethyl aromatic dihedral_coeff @dihedral:HA_CR_NA_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:HA_CR_NB_€€ 0.0 10.0 0.0 0.0 # dihedral_coeff @dihedral:HA_CU_CW_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_CU_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HC_CT_CK_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CP_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CQ_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CR_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CS_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CU_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CV_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CW_€€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:H~_NA_CB_€€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:H~_NA_CR_€€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:H~_NA_CW_€€ 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:H~_N~_CQ_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:H~_N~_CT_€€ 0.000 0.000 0.000 0.0 # peptides dihedral_coeff @dihedral:LP_NB_CR_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NB_CV_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NB_NA_€€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:N~_CY_CY_€€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:C~_CT_CT_C£ -0.506 0.975 0.000 0.0 # Chi-1' Trp OPLS-AA/M dihedral_coeff @dihedral:HC_CT_CT_C£ 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:N~_CT_CT_C£ -0.588 1.020 0.665 0.0 # Chi-1 Trp OPLS-AA/M dihedral_coeff @dihedral:C!_C!_CB_O€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C2_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 dihedral_coeff @dihedral:C2_CH_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 dihedral_coeff @dihedral:C3_C2_C2_O€ -2.500 1.250 3.100 0.0 # UA etherol with scl14 = 2,2 dihedral_coeff @dihedral:C=_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers dihedral_coeff @dihedral:CA_C!_CM_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CV_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CW_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_CA_CA_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_O€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_S€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CO_O€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CA_CA_CT_N€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CA_CA_CT_O€ 0.000 0.000 0.000 0.0 # aromatics dihedral_coeff @dihedral:CM_C=_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers dihedral_coeff @dihedral:CM_CM_CT_O€ 0.500 0.0 0.0 0.0 # allyl alcohols, ethers dihedral_coeff @dihedral:CS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CT_C=_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like dihedral_coeff @dihedral:CT_CA_CA_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CT_CA_CA_O€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CT_CA_CA_S€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CT_CM_CT_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers AA dihedral_coeff @dihedral:CT_CM_C~_O€ 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene-like dihedral_coeff @dihedral:CT_CT_CC_N€ 2.366 -0.262 0.505 0.0 # " dihedral_coeff @dihedral:CT_CT_CO_O€ 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 dihedral_coeff @dihedral:CT_CT_CT_O€__2 -1.336 0.0 0.0 0.0 # hexopyranoses dihedral_coeff @dihedral:CT_CT_CT_O€__1 1.3 -0.50 0.0 0.0 # alcohols, ethers OPLS/2020 dihedral_coeff @dihedral:CT_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime dihedral_coeff @dihedral:CT_OS_CT_O€ -0.521 -2.018 1.996 0.0 # acetals AA (Sugars:see 150-155) dihedral_coeff @dihedral:CW_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CW_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CZ_CM_CM_C€ 0.0 14.0 0.0 0.0 # enyne dihedral_coeff @dihedral:C~_CT_CT_S€ -3.323 0.529 0.000 0.0 # Chi-1 for Cys OPLS-AA/M dihedral_coeff @dihedral:HA_C=_C=_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_O€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_S€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CM_C!_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CS_CW_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CS_CW_N€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_CV_C€ 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:HC_CM_CT_O€ 0.0 0.0 0.300 0.0 # alcohols, ethers AA dihedral_coeff @dihedral:HC_CT_CC_N€ 0.000 0.000 0.419 0.0 # HID, HIE, HIP, 5-ethylimidazole dihedral_coeff @dihedral:HC_CT_OS_C€ 0.0 0.0 0.76 0.0 # ethers AA dihedral_coeff @dihedral:HC_CY_N^_C€ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:HC_C~_NC_O€ 0.0 14.0 0.0 0.0 # oxime dihedral_coeff @dihedral:NA_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NA_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NB_CV_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NB_CV_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NC_C!_CU_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NC_C!_CU_N€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NC_CA_CB_O€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NC_CS_CS_C€ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:N~_CT_CT_S€ 2.055 0.529 0.544 0.0 # Chi-1 for Cys OPLS-AA/M dihedral_coeff @dihedral:O2_P~_OS_C€ 0.0 0.0 0.562 0.0 # MeOPO3 (2-) mll dihedral_coeff @dihedral:OS_CS_CS_C€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:OS_CS_CS_N€ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:O~_C~_CB_C€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:O~_C~_CB_N€ 0.0 7.00 0.0 0.0 # dihedral_coeff @dihedral:O~_C~_CR_N€ 0.000 0.000 0.000 0.0 # heterocycles dihedral_coeff @dihedral:O~_C~_CR_O€ 0.000 0.000 0.000 0.0 # heterocycles dihedral_coeff @dihedral:C!_C!_CA_NC 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C!_C!_CM_C~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C!_C!_NC_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C!_C!_N~_C~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C!_CA_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C!_CA_CA_NC 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C2_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " dihedral_coeff @dihedral:C2_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:C2_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " dihedral_coeff @dihedral:C2_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 dihedral_coeff @dihedral:C2_CH_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:C2_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 dihedral_coeff @dihedral:C2_CT_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:C2_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 dihedral_coeff @dihedral:C3_C2_C2_Br -2.000 0.500 3.250 0.0 # UA bromoalkane " " " dihedral_coeff @dihedral:C3_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:C3_C2_C2_C3 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:C3_C2_C2_F~ -2.000 0.700 3.000 0.0 # UA fluoroalkane " " " dihedral_coeff @dihedral:C3_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 dihedral_coeff @dihedral:C3_C2_OS_C2 -7.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 dihedral_coeff @dihedral:C3_C2_OS_C3 -8.4 3.0 1.8 0.0 # UA ether with scl14 = 2,2 dihedral_coeff @dihedral:C3_CH_OH_HO 0.300 0.000 0.500 0.0 # Alcohols with scl14 = 2,2 dihedral_coeff @dihedral:C3_CT_OH_HO 0.0 0.0 0.200 0.0 # Alcohols with scl14 = 2,2 dihedral_coeff @dihedral:C=_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 dihedral_coeff @dihedral:C=_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C=_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 dihedral_coeff @dihedral:C=_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 dihedral_coeff @dihedral:C=_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 dihedral_coeff @dihedral:C=_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C=_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C=_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C=_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C=_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 dihedral_coeff @dihedral:C=_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 dihedral_coeff @dihedral:C=_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 dihedral_coeff @dihedral:C=_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 dihedral_coeff @dihedral:C=_C=_CT_CT 0.346 0.405 -0.904 0.0 # alkenes - guess dihedral_coeff @dihedral:C=_CA_CA_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C=_CA_CA_CT 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C=_CA_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C=_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes dihedral_coeff @dihedral:C=_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether dihedral_coeff @dihedral:C=_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols dihedral_coeff @dihedral:C=_C|_C|_C= 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:C=_N=_C~_CT 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C=_N=_C~_HC 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_C!_C!_CA 0.0 1.65 0.0 -0.05 # biaryl_1 CCSD-compromise (sue, m dihedral_coeff @dihedral:CA_C!_C!_NA 0.0 1.6 0.0 -0.18 # biaryl_21 keep V4 dihedral_coeff @dihedral:CA_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_3 dihedral_coeff @dihedral:CA_C!_CA_NC 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_5 dihedral_coeff @dihedral:CA_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_7 dihedral_coeff @dihedral:CA_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_9 dihedral_coeff @dihedral:CA_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_10 dihedral_coeff @dihedral:CA_C!_CR_OA 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CR_SA 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_5 dihedral_coeff @dihedral:CA_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_3,4 dihedral_coeff @dihedral:CA_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_4 dihedral_coeff @dihedral:CA_C!_CU_NB 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CV_NB__2 0.0 1.59 0.0 0.0 # 4-phenyltriazole dihedral_coeff @dihedral:CA_C!_CV_NB__1 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_5 dihedral_coeff @dihedral:CA_C!_CW_NA__2 0.0 2.0 0.0 0.0 # biaryl_7 dihedral_coeff @dihedral:CA_C!_CW_NA__1 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_8 keep V4 dihedral_coeff @dihedral:CA_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_6 dihedral_coeff @dihedral:CA_C!_CW_SA 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_C~_CA 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_NA_CW 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_NA_NB 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_NC_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_10 dihedral_coeff @dihedral:CA_C!_NX_NB 0.0 1.76 0.0 0.0 # biaryl_11 dihedral_coeff @dihedral:CA_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C!_N~_C~__2 0.0 1.76 0.0 0.23 # biaryl_62 dihedral_coeff @dihedral:CA_C!_N~_C~__1 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:CA_C=_CM_CT 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CA_C=_CM_HC 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CA_CA_Br_XB 0.000 0.000 0.000 0.0 # halogen bond dihedral_coeff @dihedral:CA_CA_C!_C! 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_C!_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_C!_NC 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_C=_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - dihedral_coeff @dihedral:CA_CA_CA_Br 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_C! 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_CM 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_CY 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_Cl 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_F~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CA_I~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CB_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CB_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CA_CM_HC 0.0 0.0 0.0 0.0 # styrene - generic - JT-R remove V3 - dihedral_coeff @dihedral:CA_CA_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide dihedral_coeff @dihedral:CA_CA_CT_N~ 0.0 1.1 2.59 0.47 # VHL_compounds dihedral_coeff @dihedral:CA_CA_CT_P~ 0.0 0.0 0.00 0.0 # phosphonates dihedral_coeff @dihedral:CA_CA_Cl_XC 0.000 0.000 0.000 0.0 # halogen bond dihedral_coeff @dihedral:CA_CA_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic dihedral_coeff @dihedral:CA_CA_C~_CT 0.0 0.2 0.0 0.0 # aryl ketone dihedral_coeff @dihedral:CA_CA_C~_HC 0.0 0.2 0.0 0.0 # aryl aldehyde dihedral_coeff @dihedral:CA_CA_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides dihedral_coeff @dihedral:CA_CA_C~_OH 0.0 2.100 0.0 0.0 # aryl acid, ester dihedral_coeff @dihedral:CA_CA_C~_OS 0.0 2.100 0.0 0.0 # aryl acid, ester dihedral_coeff @dihedral:CA_CA_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl dihedral_coeff @dihedral:CA_CA_I~_XI 0.000 0.000 0.000 0.0 # halogen bond dihedral_coeff @dihedral:CA_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au dihedral_coeff @dihedral:CA_CA_NO_ON 0.0 1.15 0.0 0.0 # nitrobenzene dihedral_coeff @dihedral:CA_CA_NT_CQ 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:CA_CA_NT_CR 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:CA_CA_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 AA/C dihedral_coeff @dihedral:CA_CA_NT_CW 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:CA_CA_NT_H~ 0.0 2.133 0.0 0.0 # aniline JT-R 2014/04 fit AA to MP2/au dihedral_coeff @dihedral:CA_CA_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles dihedral_coeff @dihedral:CA_CA_N~_CQ 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:CA_CA_N~_CR 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:CA_CA_N~_CT 0.0 2.100 0.0 0.0 # N-phenylamide dihedral_coeff @dihedral:CA_CA_N~_CW 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:CA_CA_N~_C~ 0.0 2.100 0.0 0.0 # N-phenylamide dihedral_coeff @dihedral:CA_CA_N~_H~ 0.0 2.100 0.0 0.0 # N-phenylamide dihedral_coeff @dihedral:CA_CA_OS_C~ 0.0 2.500 0.0 0.0 # phenyl acetate dihedral_coeff @dihedral:CA_CA_OS_P~ 0.0 2.990 0.00 0.0 # PhOPO3 (2-) mll dihedral_coeff @dihedral:CA_CA_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol JT-R 2014/04 AA/CM1A f dihedral_coeff @dihedral:CA_CA_SY_CT 0.0 -0.9 0.0 0.0 # sulfone 10/00 B3LYP PhSO2Me dihedral_coeff @dihedral:CA_CA_SY_N~ 1.656 -0.768 -0.117 0.0 # sulfonamide dihedral_coeff @dihedral:CA_CA_Si_H~ 0.000 0.000 0.260 0.0 # silane dihedral_coeff @dihedral:CA_CB_CA_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CB_CB_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CA_CT_CT_C~ -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide dihedral_coeff @dihedral:CA_CT_CT_N3 1.000 0.0 0.0 0.0 # phenethylammonium - JACS 119,12292(97 dihedral_coeff @dihedral:CA_CT_CT_NT -0.800 0.0 0.0 0.0 # phenethylamines - fit " dihedral_coeff @dihedral:CA_CT_C~_O~ 0.000 0.546 0.000 0.0 # RCOOH acid dihedral_coeff @dihedral:CA_CT_OH_HO 0.75 0.0 0.0 0.0 # benzyl alcohols OPLS/2020 dihedral_coeff @dihedral:CA_CT_P~_O2 0.0 0.0 0.00 0.0 # phosphonates dihedral_coeff @dihedral:CA_CT_P~_OS 2.25 0.0 0.00 0.0 # phosphonates dihedral_coeff @dihedral:CA_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:CA_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:CA_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:CA_C|_C|_C= 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:CA_C|_C|_CA 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:CA_C|_C|_CT 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:CA_C|_C|_HC 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:CA_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CA_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CA_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CA_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides dihedral_coeff @dihedral:CA_C~_OH_HO 4.000 5.000 0.00 0.0 # benzoic acids dihedral_coeff @dihedral:CA_C~_OS_CT 4.000 5.000 0.00 0.0 # benzoic esters dihedral_coeff @dihedral:CA_NC_CA_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_NC_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_NC_NC_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_NC_NC_CT 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CA_NM_CT_HC 0.000 0.000 0.000 0.0 # " dihedral_coeff @dihedral:CA_N~_CT_HC 0.000 0.000 0.000 0.0 # " dihedral_coeff @dihedral:CA_OS_CA_CA 3.25 2.16 1.28 0.36 # biaryl_ether_1 dihedral_coeff @dihedral:CA_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:CA_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:CA_SY_OH_HO 2.0 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP dihedral_coeff @dihedral:CB_CA_CB_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CB_CA_N2_H~ 0.0 2.133 0.0 0.0 # aniline-like dihedral_coeff @dihedral:CB_CB_CB_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CB_CB_CB_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CB_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:CB_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:CF_CF_CF_CF 6.622 0.948 -1.388 -2.118 # perfluoroalkane JPC 105, 4118 (2001) dihedral_coeff @dihedral:CF_CF_CF_F~ 0.300 0.0 0.400 0.0 # perfluoroalkane JPC 105, 4118 (2001) dihedral_coeff @dihedral:CH_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:CH_C2_C2_CH -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:CH_C2_OH_HO 0.300 0.000 1.300 0.0 # Alcohols with scl14 = 2,2 dihedral_coeff @dihedral:CK_NA_CT_CT__2 -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CK_NA_CT_CT__1 2.756 -0.872 -3.680 0.0 # Ping added,nucleoside dihedral_coeff @dihedral:CK_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CK_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CK_N§_CT_OS__2 -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CK_N§_CT_OS__1 3.132 -1.491 2.744 0.0 # Ping added,nucleoside dihedral_coeff @dihedral:CM_C=_C=_CM 1.423 4.055 0.858 0.0 # diene C=C-C=C dihedral_coeff @dihedral:CM_C=_C=_CT 0.0 0.0 -0.372 0.0 # diene - generic dihedral_coeff @dihedral:CM_C=_C=_HC 0.0 0.0 -0.372 0.0 # diene - generic dihedral_coeff @dihedral:CM_C=_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 to MP2/aug-ccpVT dihedral_coeff @dihedral:CM_C=_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t dihedral_coeff @dihedral:CM_C=_C|_CT 0.0 0.0 -0.372 0.0 # triene - generic dihedral_coeff @dihedral:CM_C=_C|_HC 0.0 0.0 -0.372 0.0 # triene - generic dihedral_coeff @dihedral:CM_C=_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid dihedral_coeff @dihedral:CM_C=_C~_O~ 2.5 6.0 0.0 0.0 # acrolein dihedral_coeff @dihedral:CM_CA_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CM_CM_CA_CA 0.0 3.431 0.0 0.0 # styrene JT-R 2014/04 fit to MP2/aug-c dihedral_coeff @dihedral:CM_CM_CA_NC 0.797 4.193 -0.564 -0.282 # vinylpyridine - JT-R 2014/04 fit AA t dihedral_coeff @dihedral:CM_CM_CP_SA -2.0 4.2 -0.35 0.0 # 2-vinyl thiophenes JT-R 2014/04 fit A dihedral_coeff @dihedral:CM_CM_CT_CT 0.346 0.405 -0.904 0.0 # alkenes dihedral_coeff @dihedral:CM_CM_CT_F~ 0.500 0.0 0.0 0.0 # allyl CF3 dihedral_coeff @dihedral:CM_CM_CW_CS 0.0 3.431 0.0 0.0 # vinyl pyrrole JT-R 2014/04 dihedral_coeff @dihedral:CM_CM_CW_NA -0.70 3.60 0.0 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug- dihedral_coeff @dihedral:CM_CM_CW_OA 0.0 3.2 -1.3 0.0 # 2-vinylfuran JT-R 2014/04 fit AA/CM1A dihedral_coeff @dihedral:CM_CM_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:CM_CM_C~_NM 2.000 0.000 0.0 0.0 # tertiary amide dihedral_coeff @dihedral:CM_CM_C~_N~ 2.000 0.000 0.0 0.0 # vinyl amides dihedral_coeff @dihedral:CM_CM_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like dihedral_coeff @dihedral:CM_CM_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like dihedral_coeff @dihedral:CM_CM_OS_CA -3.5 5.0 0.0 0.0 # phenyl vinyl ether wlj 1/19 dihedral_coeff @dihedral:CM_CM_OS_CT -3.5 3.0 0.0 0.0 # vinyl ether dihedral_coeff @dihedral:CM_CT_OH_HO -0.9 0.0 0.0 0.0 # allyl alcohols dihedral_coeff @dihedral:CM_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:CM_CZ_CZ_HC 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:CM_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides dihedral_coeff @dihedral:CP_CS_CS_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:CQ_N~_CT_CA 0.000 0.000 0.000 0.0 # dihedral_coeff @dihedral:CQ_N~_CT_CT 0.000 0.000 0.000 0.0 # dihedral_coeff @dihedral:CR_NA_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CR_NA_CT_C~ 3.42 0.2 -2.51 0.0 # VHL_5 dihedral_coeff @dihedral:CR_NA_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CR_NB_CU_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CR_NB_CV_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CR_NB_CV_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CR_N§_CT_CT -1.00 -0.35 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CR_N§_CT_OS -1.50 -1.50 0.0 0.0 # imidazoles, indoles, purines dihedral_coeff @dihedral:CR_SA_CW_CV 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:CS_CP_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol dihedral_coeff @dihedral:CS_CS_C!_NA 2.75 1.21 1.09 0.0 # biaryl_23,24 dihedral_coeff @dihedral:CS_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 dihedral_coeff @dihedral:CS_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 dihedral_coeff @dihedral:CS_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 dihedral_coeff @dihedral:CS_CW_C!_NA 2.75 1.21 1.09 0.0 # biaryl_25-27 dihedral_coeff @dihedral:CS_CW_CT_CT 0.000 0.000 0.000 0.0 # aromatics JT-R 2014/04 added to pre dihedral_coeff @dihedral:CS_CW_CT_C~ 0.08 -0.16 -0.33 0.43 # VHL_2 dihedral_coeff @dihedral:CS_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:CS_CW_C~_O~ 0.750 1.500 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:CS_CW_NS_CW 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:CS_CW_NT_CT 0.0 3.880 0.0 0.15 # substituted-aniline JT-R 2014/04 copy dihedral_coeff @dihedral:CS_CW_NT_H~ 0.0 2.133 0.0 0.0 # aniline-like 2014/04 JT-R copy for 2- dihedral_coeff @dihedral:CS_CW_OA_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CS_CW_SH_HS 0.000 0.610 0.000 0.0 # aromatic thiol dihedral_coeff @dihedral:CS_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CS_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CS_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CS_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides 6/8/06 dihedral_coeff @dihedral:CT_C2_C2_C2 -3.400 1.250 3.100 0.0 # UA alkanes with scl14 = 2,2 dihedral_coeff @dihedral:CT_C=_C=_CM 0.900 0.230 -0.505 0.0 # 2-Me-1,3-butadiene dihedral_coeff @dihedral:CT_C=_C=_CT 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:CT_C=_C=_HC 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:CT_C=_C|_CT 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:CT_CA_CA_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CT_CA_CA_CT 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CT_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CT_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CT_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CT_CM_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene dihedral_coeff @dihedral:CT_CM_CM_CT 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CT_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:CT_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol dihedral_coeff @dihedral:CT_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether dihedral_coeff @dihedral:CT_CM_CT_CT 2.817 -0.169 0.543 0.0 # alkenes dihedral_coeff @dihedral:CT_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes dihedral_coeff @dihedral:CT_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:CT_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:CT_CT_C+_CT 0.0 -1.0 0.00 0.0 # carbocation dihedral_coeff @dihedral:CT_CT_C+_HC 0.0 -1.0 0.00 0.0 # carbocation dihedral_coeff @dihedral:CT_CT_CA_CA 0.000 0.150 0.000 0.0 # ethyl benzene dihedral_coeff @dihedral:CT_CT_CA_NC 0.0 0.0 0.418 0.183 # 2-ethylpyridine JT-R 2014/04 fit AA t dihedral_coeff @dihedral:CT_CT_CQ_NC 0.0 0.5 -0.5 0.0 # diazine dihedral_coeff @dihedral:CT_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide dihedral_coeff @dihedral:CT_CT_CT_CA 0.000 0.000 0.000 0.0 # alkyl benzenes dihedral_coeff @dihedral:CT_CT_CT_CO 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 dihedral_coeff @dihedral:CT_CT_CT_CT__2 1.100 -0.200 0.200 0.0 # butane only OPLS/2020 dihedral_coeff @dihedral:CT_CT_CT_CT__1 0.850 -0.200 0.200 0.0 # hydrocarbon OPLS/2020 dihedral_coeff @dihedral:CT_CT_CT_CZ 0.000 -0.650 0.0 0.0 # alkyne, nitrile dihedral_coeff @dihedral:CT_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride dihedral_coeff @dihedral:CT_CT_CT_C~__4 -0.885 1.025 -1.293 0.0 # Chi-2 Glu OPLS-AA/M dihedral_coeff @dihedral:CT_CT_CT_C~__3 -1.267 0.479 -0.486 0.0 # Chi-2 Gln OPLS-AA/M dihedral_coeff @dihedral:CT_CT_CT_C~__2 -1.697 -0.456 0.585 0.0 # aldehyde & ketone & acyl halide dihedral_coeff @dihedral:CT_CT_CT_C~__1 -3.185 -0.825 0.493 0.0 # carboxylate ion dihedral_coeff @dihedral:CT_CT_CT_F~ 0.300 -0.4 0.400 0.0 # alkyl fluoride dihedral_coeff @dihedral:CT_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide dihedral_coeff @dihedral:CT_CT_CT_N3 2.732 -0.229 0.485 0.0 # ammonium ion all-atom dihedral_coeff @dihedral:CT_CT_CT_NT 2.392 -0.674 0.550 0.0 # amine all-atom dihedral_coeff @dihedral:CT_CT_CT_OH__2 -1.552 0.0 0.000 0.0 # polyols AA dihedral_coeff @dihedral:CT_CT_CT_OH__1 2.0 -0.20 0.0 0.0 # alcohols OPLS/2020 dihedral_coeff @dihedral:CT_CT_CT_OS 1.3 -0.50 0.0 0.0 # ethers OPLS/2020 dihedral_coeff @dihedral:CT_CT_CT_SH 1.262 -0.198 0.465 0.0 # thiol all-atom (mod 11/99) dihedral_coeff @dihedral:CT_CT_CT_SY 1.262 -0.198 0.465 0.0 # (mod 11/99) dihedral_coeff @dihedral:CT_CT_CT_Si 0.400 0.000 0.200 0.0 # silane 1-silabutane dihedral_coeff @dihedral:CT_CT_CT_S~ -1.565 -0.009 -0.450 0.0 # sulfide all-atom, Met OPLS-AA/M dihedral_coeff @dihedral:CT_CT_CW_NA 1.244 0.000 0.167 0.0 # 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 dihedral_coeff @dihedral:CT_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:CT_CT_C~_Br 0.0 0.0 0.0 0.0 # acyl halide dihedral_coeff @dihedral:CT_CT_C~_CT 1.454 -0.144 -0.775 0.0 # ketone dihedral_coeff @dihedral:CT_CT_C~_Cl 0.0 0.0 0.0 0.0 # acyl halide dihedral_coeff @dihedral:CT_CT_C~_F~ 0.0 0.0 0.0 0.0 # acyl halide dihedral_coeff @dihedral:CT_CT_C~_HC 0.0 0.0 0.0 0.0 # aldehyde dihedral_coeff @dihedral:CT_CT_C~_N~__5 1.494 -0.511 0.125 0.0 # Chi-2 Asn OPLS-AA/M dihedral_coeff @dihedral:CT_CT_C~_N~__4 5.029 0.719 2.240 0.0 # Psi' Pro OPLS-AA/M dihedral_coeff @dihedral:CT_CT_C~_N~__3 3.260 0.440 0.600 0.0 # lastl (psi) torsion for beta-3-peptid dihedral_coeff @dihedral:CT_CT_C~_N~__2 2.844 -0.361 -0.325 0.0 # propanamide OPLS-AA/M dihedral_coeff @dihedral:CT_CT_C~_N~__1 1.779 0.419 -0.110 0.0 # Psi' peptides AA/M dihedral_coeff @dihedral:CT_CT_C~_O2 0.000 1.000 1.350 0.0 # Chi-2 Asp OPLS-AA/M dihedral_coeff @dihedral:CT_CT_C~_OH__2 0.0 1.412 0.00 0.0 # dicarboxylic acid dihedral_coeff @dihedral:CT_CT_C~_OH__1 1.000 0.546 0.450 0.0 # RCOOH acid dihedral_coeff @dihedral:CT_CT_C~_OS 0.000 0.000 -0.5530 0.0 # esters dihedral_coeff @dihedral:CT_CT_C~_O~__7 1.656 1.304 0.439 0.0 # Chi-2' Asn OPLS-AA/M dihedral_coeff @dihedral:CT_CT_C~_O~__6 -1.000 -1.900 -0.900 0.0 # 1,2-diacid monoanion dihedral_coeff @dihedral:CT_CT_C~_O~__5 -0.277 1.228 -0.694 0.0 # aldehyde & ketone & acyl halide dihedral_coeff @dihedral:CT_CT_C~_O~__4 -0.750 -0.550 -0.250 0.0 # dicarboxylic acid dihedral_coeff @dihedral:CT_CT_C~_O~__3 0.000 0.546 0.000 0.0 # RCOOH acid dihedral_coeff @dihedral:CT_CT_C~_O~__2 0.406 1.304 0.139 0.0 # propanamide OPLS-AA/M dihedral_coeff @dihedral:CT_CT_C~_O~__1 0.000 0.000 0.000 0.0 # peptides dihedral_coeff @dihedral:CT_CT_N2_CA 1.829 0.243 -0.498 0.0 # ethylguanidinium ion dihedral_coeff @dihedral:CT_CT_N2_H3 -0.190 -0.417 0.418 0.0 # guanidinium dihedral_coeff @dihedral:CT_CT_N2_H~ -0.190 -0.417 0.418 0.0 # guanidinium dihedral_coeff @dihedral:CT_CT_N3_CT 1.4379 -0.1238 0.2639 0.0 # 2ary ammonium dihedral_coeff @dihedral:CT_CT_N3_H~ 0.000 0.000 0.347 0.0 # ammonium ion all-atom dihedral_coeff @dihedral:CT_CT_NC_NZ 0.0 0.0 0.0 0.0 # azides dihedral_coeff @dihedral:CT_CT_NM_CT 2.859 2.058 -11.266 0.0 # dihedral_coeff @dihedral:CT_CT_NO_ON 0.0 0.40 0.0 0.0 # nitroethane dihedral_coeff @dihedral:CT_CT_NT_H~__5 1.522 -0.417 0.418 0.0 # cyclic 1,4-diamines dihedral_coeff @dihedral:CT_CT_NT_H~__4 0.819 -0.417 0.418 0.0 # cyclic amines dihedral_coeff @dihedral:CT_CT_NT_H~__3 0.200 -0.417 0.418 0.0 # pyrrolidine 5 membered cyclic amines dihedral_coeff @dihedral:CT_CT_NT_H~__2 0.000 4.000 0.000 0.0 # azetidine - 4 membered cyclic amines dihedral_coeff @dihedral:CT_CT_NT_H~__1 -0.190 -0.417 0.418 0.0 # amine all-atom See 197. dihedral_coeff @dihedral:CT_CT_N~_CT 2.859 2.058 -11.266 0.0 # " chi4 CG-CD-N-CA dihedral_coeff @dihedral:CT_CT_N~_SY 2.929 -2.533 0.497 0.0 # sulfonamide dihedral_coeff @dihedral:CT_CT_OH_HO__2 2.674 -2.883 1.026 0.0 # hexopyranoses dihedral_coeff @dihedral:CT_CT_OH_HO__1 -0.5 0.2 0.3 0.0 # alcohols OPLS/2020 dihedral_coeff @dihedral:CT_CT_OS_C~ -1.220 -0.126 0.4220 0.0 # esters dihedral_coeff @dihedral:CT_CT_OS_P~ -1.42 -0.62 0.1 0.0 # methyl ethyl phosphate dihedral_coeff @dihedral:CT_CT_P+_CT 1.000 -0.500 0.500 0.0 # " dihedral_coeff @dihedral:CT_CT_SH_HS -0.759 -0.282 0.680 0.0 # thiol all-atom (mod 11/99) dihedral_coeff @dihedral:CT_CT_SY_CT 0.0 0.0 0.0 0.0 # sulfone dihedral_coeff @dihedral:CT_CT_SY_OY 0.0 0.0 0.0 0.0 # sulfone dihedral_coeff @dihedral:CT_CT_Si_CT 0.800 0.000 0.200 0.0 # silane 2-silabutane dihedral_coeff @dihedral:CT_CT_Si_H~ 0.000 0.000 0.260 0.0 # silane 1-silapropane dihedral_coeff @dihedral:CT_CT_S~_CT 0.925 -0.576 0.677 0.0 # sulfide all-atom dihedral_coeff @dihedral:CT_CT_S~_S~ 1.941 -0.836 0.935 0.0 # disulfide all-atom dihedral_coeff @dihedral:CT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans dihedral_coeff @dihedral:CT_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 dihedral_coeff @dihedral:CT_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:CT_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:CT_CZ_CZ_CM 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:CT_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:CT_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:CT_C|_C=_CT 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:CT_C|_C=_HC 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:CT_C|_CA_CA 0.205 -0.531 0.000 0.0 # 1-methylstyrene dihedral_coeff @dihedral:CT_C|_C|_C= 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:CT_C|_C|_CT 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:CT_C~_C=_CM 0.8 -3.0 0.0 0.0 # methyl vinyl ketone dihedral_coeff @dihedral:CT_C~_C~_CT 0.700 -1.500 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:CT_C~_NC_CT 0.0 14.0 0.0 0.0 # imine dihedral_coeff @dihedral:CT_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 dihedral_coeff @dihedral:CT_C~_N~_CA 2.300 6.089 0.000 0.0 # dihedral_coeff @dihedral:CT_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 dihedral_coeff @dihedral:CT_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides dihedral_coeff @dihedral:CT_C~_N~_OH 4.542 6.603 1.045 0.0 # hydroxamic acids dihedral_coeff @dihedral:CT_C~_OH_HO__2 3.200 4.900 0.000 0.0 # 1,2-diacid monoanion dihedral_coeff @dihedral:CT_C~_OH_HO__1 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic dihedral_coeff @dihedral:CT_C~_OS_CA 1.500 5.000 0.000 0.0 # phenyl acetate dihedral_coeff @dihedral:CT_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters dihedral_coeff @dihedral:CT_N2_CA_N2 0.000 7.936 0.000 0.0 # methylguanidinium ion dihedral_coeff @dihedral:CT_N2_CT_HC 0.000 0.000 0.000 0.0 # tert. amide dihedral_coeff @dihedral:CT_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium ion dihedral_coeff @dihedral:CT_NC_NC_CT 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CT_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides dihedral_coeff @dihedral:CT_NM_CT_CT 4.753 -0.734 0.00 0.0 # dihedral_coeff @dihedral:CT_NM_CT_C~ -1.737 1.251 -3.501 0.0 # dihedral_coeff @dihedral:CT_NM_CT_HC 0.000 0.000 0.000 0.0 # tert. amide dihedral_coeff @dihedral:CT_NS_CW_C! 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:CT_NS_CW_CS 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:CT_NT_CP_SA -1.10 0.12 0.0 0.6 # 2-amino thiophenes JT-R 2014/04 fit A dihedral_coeff @dihedral:CT_NT_CT_CT__4 1.464 -0.128 0.695 0.0 # exocyclic 1,4-diamines dihedral_coeff @dihedral:CT_NT_CT_CT__3 1.536 -0.128 0.695 0.0 # exocyclic amines dihedral_coeff @dihedral:CT_NT_CT_CT__2 0.416 -0.128 0.695 0.0 # amine all-atom dihedral_coeff @dihedral:CT_NT_CT_CT__1 0.416 -0.128 0.695 0.0 # amine (repeated here so taken first b dihedral_coeff @dihedral:CT_NT_NT_CT 0.0 0.0 0.3 0.0 # generic hydrazines dihedral_coeff @dihedral:CT_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic dihedral_coeff @dihedral:CT_NT_OH_HO 0.0 0.0 0.3 0.0 # generic dihedral_coeff @dihedral:CT_NT_OS_CT 0.0 0.0 0.3 0.0 # generic hydroxylamines dihedral_coeff @dihedral:CT_NY_CA_NC 0.000 3.651 0.000 0.0 # neutral arg dihedral_coeff @dihedral:CT_N~_CT_CT 4.753 -0.734 0.00 0.0 # " CD-N-CA-CB JT-R 2/10/97 dihedral_coeff @dihedral:CT_N~_CT_C~ -1.737 1.251 -3.501 0.0 # Proline phi CD-N-CA-C (fit to AM1) dihedral_coeff @dihedral:CT_N~_CT_HC 0.000 0.000 0.000 0.0 # tert. amide dihedral_coeff @dihedral:CT_N~_SY_CA 2.074 -2.966 2.473 0.0 # sulfonamide dihedral_coeff @dihedral:CT_OS_CA_CA 0.0 3.37 0.0 0.30 # anisole JT-R 2014/04 fit to MP2/aug-c dihedral_coeff @dihedral:CT_OS_CA_NC 0.0 4.7 0.0 0.0 # 2-methoxypyridine JT-R 2014/04 fit C dihedral_coeff @dihedral:CT_OS_CM_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 dihedral_coeff @dihedral:CT_OS_CO_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 dihedral_coeff @dihedral:CT_OS_CO_OH -0.375 -1.358 0.004 0.0 # hexopyranoses dihedral_coeff @dihedral:CT_OS_CO_OS -0.375 -1.358 0.004 0.0 # hexopyranoses dihedral_coeff @dihedral:CT_OS_CP_SA 0.61 0.0 0.5 0.0 # 2-methoxy thiophenes JT-R 2014/04 fit dihedral_coeff @dihedral:CT_OS_CQ_NC 0.0 5.2 0.0 0.0 # diazine dihedral_coeff @dihedral:CT_OS_CT_CT 0.250 -0.25 0.500 0.0 # ethers AA OPLS/2020 dihedral_coeff @dihedral:CT_OS_CW_CS 0.0 3.37 0.0 0.30 # - JT-R 2014/04 added for 2-MeOPyrrol dihedral_coeff @dihedral:CT_OS_CW_NA 1.165 0.285 0.0 0.0 # 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A dihedral_coeff @dihedral:CT_P~_OS_CT 3.5 -3.3 1.50 0.0 # phosphonates dihedral_coeff @dihedral:CT_SY_CM_CM 0.500 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:CT_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:CT_SY_OH_HO -0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP dihedral_coeff @dihedral:CT_Si_CT_HC 0.000 0.000 0.180 0.0 # silane 2-silapropane dihedral_coeff @dihedral:CT_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative dihedral_coeff @dihedral:CT_Si_OS_CT 1.000 0.000 0.000 0.0 # tentative dihedral_coeff @dihedral:CT_Si_Si_CT 1.000 -0.200 0.000 0.0 # disilane dihedral_coeff @dihedral:CT_Si_Si_H~ 0.000 0.000 0.100 0.0 # disilane dihedral_coeff @dihedral:CT_S~_CA_CA 0.000 2.151 0.000 0.295 # thioanisole JT-R 2014/04 fit AA,CM1A dihedral_coeff @dihedral:CT_S~_CA_NC 1.51 4.0 0.7 0.0 # 2-thiomethylpyridine JT-R 2014/04 fit dihedral_coeff @dihedral:CT_S~_CP_SA 0.33 -2.30 0.275 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A dihedral_coeff @dihedral:CT_S~_CQ_NC 0.0 4.8 0.0 0.0 # diazine dihedral_coeff @dihedral:CT_S~_CW_CS 0.000 2.660 0.000 0.326 # copy for methylthiopyrrole JT-R dihedral_coeff @dihedral:CT_S~_CW_NA 0.556 -3.865 0.0 0.0 # 2-thiomethoxypyrrole JT-R 2014/04 fit dihedral_coeff @dihedral:CT_S~_S~_CT 0.000 -7.414 1.705 0.0 # disulfide all-atom dihedral_coeff @dihedral:CU_CW_OA_CR 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CU_CW_SA_CR 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CW_CS_C!_NA 1.5 1.5 0.87 0.0 # biaryl_23 dihedral_coeff @dihedral:CW_CS_CB_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CW_CS_CS_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans dihedral_coeff @dihedral:CW_CS_C~_N~ 0.000 1.100 0.0 0.0 # aryl amides 6/8/06 dihedral_coeff @dihedral:CW_CS_C~_O~ 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 dihedral_coeff @dihedral:CW_CS_C~_S= 0.0 2.100 0.0 0.0 # aryl carbonyl 6/8/06 dihedral_coeff @dihedral:CW_CU_C!_CA -0.400 -0.300 0.500 0.0 # biaryl 4-pyridyltriazole djc 3/15 dihedral_coeff @dihedral:CW_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 dihedral_coeff @dihedral:CW_CW_N~_C~ 0.0 3.0 0.0 0.0 # dihedral_coeff @dihedral:CW_C~_N~_CA 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CW_C~_N~_CS 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CW_C~_N~_CW 2.300 6.089 0.000 0.0 # 6/8/06 dihedral_coeff @dihedral:CW_NA_CT_C~ 1.82 -0.78 -1.92 0.0 # VHL_5 dihedral_coeff @dihedral:CW_NA_CW_C! 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:CW_NA_CW_CS 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:CW_NX_C!_NA 0.0 1.28 0.65 -0.23 # biaryl_30 dihedral_coeff @dihedral:CW_OA_CR_NB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CW_OA_CW_OS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran dihedral_coeff @dihedral:CW_OA_CW_S~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2MeOFuran dihedral_coeff @dihedral:CW_SA_CR_NB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CY_CA_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:CY_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans dihedral_coeff @dihedral:CY_CY_CA_CA 0.0 1.9 0.0 0.0 # cyclopropylbenzene 2014/04 JT-R fit dihedral_coeff @dihedral:CY_CY_CA_NC -0.7 4.30 1.1 0.0 # cyclopropylpyridine JT-R 2014/04 fit dihedral_coeff @dihedral:CY_CY_CM_CM 1.000 2.000 1.000 0.0 # vinylcyclopropane 6/23 dihedral_coeff @dihedral:CY_CY_CW_CS 0.0 1.9 0.0 0.0 # cyclopropylpyrrole 2014/04 JT-R fit dihedral_coeff @dihedral:CY_CY_CW_OA -0.129 -0.71 2.18 0.0 # 2-cyclopropylfuran JT-R 2014/04 fit A dihedral_coeff @dihedral:CY_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:CY_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:CY_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:CY_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:CY_C^_N^_CA 2.300 6.089 0.000 0.0 # small ring amides dihedral_coeff @dihedral:CY_C^_N^_CT 2.300 6.089 0.000 0.0 # small ring amides dihedral_coeff @dihedral:CY_C^_N^_CY 2.300 6.089 0.000 0.0 # small ring amides dihedral_coeff @dihedral:CY_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides dihedral_coeff @dihedral:CY_N~_CT_CT 2.300 6.089 0.000 0.0 # small ring amides dihedral_coeff @dihedral:CZ_CM_CM_CT 0.0 14.0 0.0 0.0 # enyne dihedral_coeff @dihedral:CZ_CM_CM_HC 0.0 14.0 0.0 0.0 # enyne dihedral_coeff @dihedral:CZ_CZ_CM_CT 0.000 0.000 0.000 0.0 # enynes dihedral_coeff @dihedral:CZ_CZ_CM_HC 0.000 0.000 0.000 0.0 # enynes dihedral_coeff @dihedral:C^_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:Cl_CM_CM_Cl -1.6 14.0 0.0 0.0 # chloroalkene dihedral_coeff @dihedral:Cl_CM_CM_HC 0.0 14.0 0.0 0.0 # chloroalkene dihedral_coeff @dihedral:Cl_CT_CA_CA 0.000 -0.400 0.000 0.0 # chloromethyl benzene - Theochem 418(1 dihedral_coeff @dihedral:Cl_CT_CT_Cl -0.25 0.0 0.000 0.0 # dichloride dihedral_coeff @dihedral:Cl_CT_C~_N~ 0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* dihedral_coeff @dihedral:Cl_CT_C~_O~ -0.650 0.000 0.000 0.0 # 2-chloroamide wlj fit to 6-31G* dihedral_coeff @dihedral:C|_C!_C!_NC 0.0 2.01 0.0 0.0 # biaryl_22 dihedral_coeff @dihedral:C|_C!_CP_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C|_C!_CP_S~ 0.0 1.33 0.0 0.0 # biaryl_26 dihedral_coeff @dihedral:C|_C!_CR_NA 0.0 2.0 0.0 0.0 # biaryl_29 dihedral_coeff @dihedral:C|_C!_CR_NB 0.0 1.59 0.0 0.0 # biaryl_29 dihedral_coeff @dihedral:C|_C!_CS_CP 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C|_C!_CS_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C|_C!_CS_CW 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C|_C!_CW_CS 0.0 1.49 0.0 0.0 # biaryl_23-28 dihedral_coeff @dihedral:C|_C!_CW_NA 0.0 2.0 0.0 0.0 # biaryl_27 dihedral_coeff @dihedral:C|_C!_CW_NS 0.0 3.01 0.0 0.22 # biaryl_28 keep V4 dihedral_coeff @dihedral:C|_C!_CW_OS 0.0 1.73 0.0 0.0 # biaryl_25 dihedral_coeff @dihedral:C|_C!_NX_CW 0.0 1.47 0.0 -0.07 # biaryl_30 dihedral_coeff @dihedral:C|_C=_CM_CT 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:C|_C=_CM_HC 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:C|_CA_CA_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C|_CA_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C|_C|_C=_CM 1.423 4.055 0.858 0.0 # triene C=C-C=C dihedral_coeff @dihedral:C|_C|_C=_CT 0.0 0.0 -0.372 0.0 # triene - generic dihedral_coeff @dihedral:C|_C|_C=_HC 0.0 0.0 -0.372 0.0 # triene - generic dihedral_coeff @dihedral:C|_C|_CA_CA 1.241 3.353 -0.286 0.0 # stilbene dihedral_coeff @dihedral:C|_C|_CT_CT 0.346 0.405 -0.904 0.0 # alkenes dihedral_coeff @dihedral:C|_C|_C|_C= 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:C|_C|_C|_CA 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:C|_C|_C|_CT 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:C|_C|_C|_C| 1.423 4.055 0.858 0.0 # polyene C=C-C=C dihedral_coeff @dihedral:C|_C|_C|_HC 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:C|_C|_C~_OH 3.2 -3.0 0.0 0.0 # acrylic acid-like dihedral_coeff @dihedral:C|_C|_C~_O~ 2.5 6.0 0.0 0.0 # acrolein-like dihedral_coeff @dihedral:C~_C=_C=_C~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:C~_C=_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide dihedral_coeff @dihedral:C~_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:C~_CM_CM_N~ 0.0 14.0 0.0 0.0 # conj. amide dihedral_coeff @dihedral:C~_CT_CT_CA -1.406 1.777 0.000 0.0 # Chi-1' Phe, Tyr OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__10 -4.16 -0.76 0.96 0.16 # alkyl_hydantoin dihedral_coeff @dihedral:C~_CT_CT_CT__9 -1.971 0.770 0.000 0.0 # Chi-1' Arg OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__8 -2.538 0.911 0.000 0.0 # Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__7 -1.764 0.700 0.000 0.0 # Chi-1' Glu OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__6 -0.911 0.699 0.000 0.0 # Chi-1' Met OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__5 -1.422 1.068 0.000 0.0 # Chi-1' Val,Ile OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__4 2.994 0.252 0.300 0.0 # Chi-1 Val,Ile OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__3 -1.751 1.606 0.000 0.0 # Chi-1' Pro OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__2 -1.751 1.606 0.000 0.0 # Chi-1' Leu OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CT__1 -2.060 -0.313 0.315 0.0 # butanamide dihedral_coeff @dihedral:C~_CT_CT_CV -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CW -1.282 1.645 -0.017 0.0 # Chi-1' Hie OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_CX -1.708 1.516 -0.502 0.0 # Chi-1' Hip OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_C~__4 0.598 1.558 0.255 0.0 # Chi-1' Asn OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_C~__3 1.543 0.696 0.000 0.0 # Chi-1' Asp,Ash OPLS-AA/M dihedral_coeff @dihedral:C~_CT_CT_C~__2 0.800 0.000 0.900 0.0 # 1,2-diacid monoanion dihedral_coeff @dihedral:C~_CT_CT_C~__1 -0.550 0.000 1.000 0.0 # dicarboxylic acid dihedral_coeff @dihedral:C~_CT_CT_HC 0.0 0.0 0.074 0.0 # dicarboxylic acid dihedral_coeff @dihedral:C~_CT_CT_OH -5.793 0.405 0.000 0.0 # Chi-1 for Ser & Thr OPLS-AA/M dihedral_coeff @dihedral:C~_C~_CT_HC 0.000 0.000 0.085 0.0 # dicarbonyls " dihedral_coeff @dihedral:C~_C~_N~_CT 0.400 4.900 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:C~_C~_OH_HO 3.000 5.500 0.00 0.0 # oxalic acid, etc. dihedral_coeff @dihedral:C~_N=_C=_CM 0.000 1.300 2.200 0.0 # azadiene fit to Wiberg MP3 dihedral_coeff @dihedral:C~_NC_OH_HO 3.0 3.0 0.0 0.0 # oxime B3LYP/6-31G* dihedral_coeff @dihedral:C~_NC_OS_CT 3.0 3.0 0.0 0.0 # oxime 11/00 dihedral_coeff @dihedral:C~_NM_CT_CT -1.396 -0.427 0.000 0.0 # tertiary amide dihedral_coeff @dihedral:C~_NM_CT_HC 0.000 0.000 -0.139 0.0 # tertiary amide dihedral_coeff @dihedral:C~_N~_CT_CT__3 1.130 -1.420 0.440 0.0 # first (theta) torsion for beta-3-pept dihedral_coeff @dihedral:C~_N~_CT_CT__2 -1.396 -0.427 0.000 0.0 # N-ethylformamide dihedral_coeff @dihedral:C~_N~_CT_CT__1 -0.682 0.130 0.338 0.0 # Phi' peptides AA/M dihedral_coeff @dihedral:C~_N~_CT_C~ -2.511 0.210 -0.200 0.0 # Phi peptides AA/M dihedral_coeff @dihedral:C~_N~_CT_HC__2 0.000 0.000 -0.139 0.0 # N-methylformamide dihedral_coeff @dihedral:C~_N~_CT_HC__1 0.0 0.0 0.0 0.0 # Phi" peptides AA dihedral_coeff @dihedral:C~_N~_CY_CY__2 -0.71 2.1 -1.83 0.0 # biaryl_ether_15_scan_2 dihedral_coeff @dihedral:C~_N~_CY_CY__1 -1.396 -0.427 0.000 0.0 # small ring dihedral_coeff @dihedral:C~_N~_CY_C^ -1.396 -0.427 0.000 0.0 # small ring dihedral_coeff @dihedral:C~_N~_OH_HO 5.519 -6.700 0.581 0.0 # hydroxamic acids dihedral_coeff @dihedral:C~_OS_CT_HC 0.000 0.000 0.1980 0.0 # esters dihedral_coeff @dihedral:F~_CF_CF_F~ -2.5 0.0 0.250 0.0 # perfluoroalkane JPC 105, 4118 (2001) dihedral_coeff @dihedral:F~_CT_CA_CA 0.000 0.450 0.000 0.0 # fluoromethyl benzene - Theochem 418(1 dihedral_coeff @dihedral:F~_CT_CT_Cl -1.0 0.0 0.250 0.0 # 1,2-chlorofluoro ethane dihedral_coeff @dihedral:F~_CT_CT_F~ -2.5 0.0 0.250 0.0 # 1,2-difluoride dihedral_coeff @dihedral:F~_CT_CT_HC 0.000 0.000 0.3137 0.0 # trifluoroethanol dihedral_coeff @dihedral:F~_CT_CT_OH 0.000 0.000 0.5401 0.0 # trifluoroethanol dihedral_coeff @dihedral:H3_N3_CA_CA 0.000 0.000 0.000 0.0 # anilinium dihedral_coeff @dihedral:H3_N3_CT_HC 0.000 0.000 0.300 0.0 # ammonium dihedral_coeff @dihedral:HA_CA_C!_C! 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_C!_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_Br 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_CT 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_Cl 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_F~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_I~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CA_NT 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CB_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CB_CB 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CA_CU_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CM_C!_N~ 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CP_CS_CS 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:HA_CS_CP_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CS_CS_CP 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CS_CS_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CS_CS_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CS_CW_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_CS_CS 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_CV_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_CW_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_NA_CW 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_NS_CT 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_NS_CW 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_OA_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HA_CW_SA_CR 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:HC_C=_C=_HC 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:HC_C=_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 dihedral_coeff @dihedral:HC_C=_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 dihedral_coeff @dihedral:HC_C=_C|_CT 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:HC_C=_C|_HC 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:HC_C=_N=_C~ 0.0 0.0 -0.372 0.0 # azadiene dihedral_coeff @dihedral:HC_CM_C=_C= 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:HC_CM_C=_CT 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:HC_CM_C=_HC 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:HC_CM_CA_NC 0.000 0.000 0.000 0.0 # vinylpyridine - JT-R 2014/04 dihedral_coeff @dihedral:HC_CM_CM_HC 0.0 14.0 0.0 0.0 # alkene dihedral_coeff @dihedral:HC_CM_CM_OH 0.0 14.0 0.0 0.0 # vinyl alcohol dihedral_coeff @dihedral:HC_CM_CM_OS 0.0 14.0 0.0 0.0 # vinyl ether dihedral_coeff @dihedral:HC_CM_CP_SA 0.000 0.000 0.000 0.0 # vinylthiophene - JT-R 2014/04 dihedral_coeff @dihedral:HC_CM_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon dihedral_coeff @dihedral:HC_CM_CT_HC 0.000 0.000 0.318 0.0 # alkene dihedral_coeff @dihedral:HC_CM_C~_NM 0.000 0.000 0.000 0.0 # dihedral_coeff @dihedral:HC_CM_C~_N~ 0.000 0.000 0.000 0.0 # dihedral_coeff @dihedral:HC_CM_C~_O~ 0.000 0.000 0.000 0.0 # dihedral_coeff @dihedral:HC_CM_C°_CM 0.0 0.0 0.0 0.0 # allenes dihedral_coeff @dihedral:HC_CM_OS_CT 0.0 0.0 0.76 0.0 # ethers AA dihedral_coeff @dihedral:HC_CO_CA_CA 0.000 0.000 0.000 0.0 # phenylacetal dihedral_coeff @dihedral:HC_CO_CT_CT 0.000 0.000 0.300 0.0 # acetal dihedral_coeff @dihedral:HC_CO_OS_CT 0.0 0.0 0.76 0.0 # ethers AA dihedral_coeff @dihedral:HC_CT_C=_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 dihedral_coeff @dihedral:HC_CT_C=_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 dihedral_coeff @dihedral:HC_CT_C=_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 dihedral_coeff @dihedral:HC_CT_CA_CA 0.000 0.000 0.000 0.0 # ethyl benzene, toluene dihedral_coeff @dihedral:HC_CT_CM_C= 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 dihedral_coeff @dihedral:HC_CT_CM_CM 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 dihedral_coeff @dihedral:HC_CT_CM_CT 0.0 0.0 0.300 0.0 # alkenes dihedral_coeff @dihedral:HC_CT_CM_C° 0.0 0.0 -0.250 0.0 # allenes B3LYP/631Gdp dihedral_coeff @dihedral:HC_CT_CO_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA dihedral_coeff @dihedral:HC_CT_CT_Br 0.0 0.0 0.400 0.0 # alkyl bromide dihedral_coeff @dihedral:HC_CT_CT_CA 0.000 0.000 0.462 0.0 # ethyl benzene dihedral_coeff @dihedral:HC_CT_CT_CK 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CT_CM 0.000 0.000 0.366 0.0 # alkene dihedral_coeff @dihedral:HC_CT_CT_CO 0.000 0.000 0.300 0.0 # acetal dihedral_coeff @dihedral:HC_CT_CT_CQ 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CT_CR 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CT_CS 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CT_CT 0.000 0.000 0.300 0.0 # hydrocarbon dihedral_coeff @dihedral:HC_CT_CT_CU 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CT_CV 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CT_CW 0.000 0.000 0.462 0.0 # aromatics dihedral_coeff @dihedral:HC_CT_CT_CZ 0.000 0.000 0.366 0.0 # alkyne, nitrile dihedral_coeff @dihedral:HC_CT_CT_Cl 0.0 0.0 0.400 0.0 # alkyl chloride dihedral_coeff @dihedral:HC_CT_CT_C| 0.000 0.000 0.366 0.0 # alkene dihedral_coeff @dihedral:HC_CT_CT_C~ 0.000 0.000 -0.100 0.0 # all carbonyls dihedral_coeff @dihedral:HC_CT_CT_C⟮ 0.000 0.000 -0.076 0.0 # aldehyde & ketone & acyl halide dihedral_coeff @dihedral:HC_CT_CT_F~ 0.0 0.0 0.400 0.0 # alkyl fluoride dihedral_coeff @dihedral:HC_CT_CT_HC 0.000 0.000 0.300 0.0 # hydrocarbon 11/99 dihedral_coeff @dihedral:HC_CT_CT_I~ 0.0 0.0 0.400 0.0 # alkyl iodide dihedral_coeff @dihedral:HC_CT_CT_N2 0.000 0.000 -0.582 0.0 # ethylguanidinium ion dihedral_coeff @dihedral:HC_CT_CT_N3 0.000 0.000 0.384 0.0 # ammonium ion all-atom dihedral_coeff @dihedral:HC_CT_CT_NO 0.000 0.000 -0.225 0.0 # nitroethane dihedral_coeff @dihedral:HC_CT_CT_NT -1.013 -0.709 0.473 0.0 # amine all-atom dihedral_coeff @dihedral:HC_CT_CT_OH 0.0 0.0 0.300 0.0 # alcohols, ethers OPLS/2020 dihedral_coeff @dihedral:HC_CT_CT_OS 0.0 0.0 0.300 0.0 # alcohols, ethers AA dihedral_coeff @dihedral:HC_CT_CT_P+ 0.000 0.000 0.300 0.0 # " dihedral_coeff @dihedral:HC_CT_CT_SH 0.000 0.000 0.452 0.0 # thiol all-atom dihedral_coeff @dihedral:HC_CT_CT_SY__2 0.0 0.0 0.3500 0.0 # sulfone dihedral_coeff @dihedral:HC_CT_CT_SY__1 0.000 0.000 0.452 0.0 # dihedral_coeff @dihedral:HC_CT_CT_S~ 0.000 0.000 0.452 0.0 # sulfide all-atom dihedral_coeff @dihedral:HC_CT_CW_OA 0.0 0.0 0.340 0.0 # 2-Methyl Furan JT-R 2014/04 fit AA/CM dihedral_coeff @dihedral:HC_CT_CY_CT 0.000 0.000 0.300 0.0 # small ring dihedral_coeff @dihedral:HC_CT_CY_CY 0.000 0.000 0.300 0.0 # small ring dihedral_coeff @dihedral:HC_CT_CZ_CZ 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:HC_CT_C|_CT 0.0 0.0 0.300 0.0 # alkenes dihedral_coeff @dihedral:HC_CT_C|_C| 0.0 0.0 -0.372 0.0 # alkenes all-atom also see 217 dihedral_coeff @dihedral:HC_CT_C~_Br 0.0 0.0 0.360 0.0 # acyl halide dihedral_coeff @dihedral:HC_CT_C~_CA 0.0 0.0 0.275 0.0 # ketone dihedral_coeff @dihedral:HC_CT_C~_CT 0.0 0.0 0.275 0.0 # ketone dihedral_coeff @dihedral:HC_CT_C~_Cl 0.0 0.0 0.360 0.0 # acyl halide dihedral_coeff @dihedral:HC_CT_C~_F~ 0.0 0.0 0.360 0.0 # acyl halide dihedral_coeff @dihedral:HC_CT_C~_HC 0.0 0.0 0.360 0.0 # aldehyde dihedral_coeff @dihedral:HC_CT_C~_NM 0.000 0.000 0.000 0.0 # dihedral_coeff @dihedral:HC_CT_C~_N~ 0.000 0.000 0.000 0.0 # Psi" peptides AA, all amides dihedral_coeff @dihedral:HC_CT_C~_O2 0.0 0.0 0.0 0.0 # caboxylates dihedral_coeff @dihedral:HC_CT_C~_OH 0.0 0.0 0.0 0.0 # acids dihedral_coeff @dihedral:HC_CT_C~_OS 0.000 0.000 0.1320 0.0 # esters dihedral_coeff @dihedral:HC_CT_C~_O~ 0.000 0.000 0.000 0.0 # all carbonyls dihedral_coeff @dihedral:HC_CT_C~_S= 0.0 0.0 0.0 0.0 # thiocarbonyl dihedral_coeff @dihedral:HC_CT_N2_CA 0.000 0.000 0.177 0.0 # methylguanidinium ion dihedral_coeff @dihedral:HC_CT_N2_H~ 0.000 0.000 0.000 0.0 # methylguanidinium ion dihedral_coeff @dihedral:HC_CT_N3_CA 0.000 0.000 0.462 0.0 # anilinium dihedral_coeff @dihedral:HC_CT_N3_CT 0.0 0.0 0.3017 0.0 # 2ary ammonium dihedral_coeff @dihedral:HC_CT_N3_H~ 0.000 0.000 0.261 0.0 # ammonium ion all-atom dihedral_coeff @dihedral:HC_CT_NO_ON 0.000 0.000 0.000 0.0 # nitro compounds dihedral_coeff @dihedral:HC_CT_NS_CW 0.000 0.000 0.000 0.0 # heterocycles dihedral_coeff @dihedral:HC_CT_NT_CA 0.0 0.0 0.56 0.0 # amine all-atom dihedral_coeff @dihedral:HC_CT_NT_CT 0.0 0.0 0.56 0.0 # amine all-atom dihedral_coeff @dihedral:HC_CT_NT_H~ 0.000 0.000 0.400 0.0 # amine all-atom See also 198. dihedral_coeff @dihedral:HC_CT_NZ_CZ 0.0 0.0 0.0 0.0 # isonitriles dihedral_coeff @dihedral:HC_CT_N~_H~ 0.000 0.000 0.000 0.0 # N-methylformamide dihedral_coeff @dihedral:HC_CT_N~_SY 1.362 -1.457 0.149 0.0 # sulfonamide dihedral_coeff @dihedral:HC_CT_OH_HO__3 0.000 0.000 0.476 0.0 # trifluoroethanol dihedral_coeff @dihedral:HC_CT_OH_HO__2 -2.589 -1.123 0.270 0.0 # axial cyclohexanol dihedral_coeff @dihedral:HC_CT_OH_HO__1 0.0 0.0 0.3524 0.0 # alcohols AA 5/02 modified from 0.45 dihedral_coeff @dihedral:HC_CT_OS_CA 0.0 0.0 0.76 0.0 # ethers AA dihedral_coeff @dihedral:HC_CT_OS_CM 0.0 0.0 0.76 0.0 # ethers AA dihedral_coeff @dihedral:HC_CT_OS_CO 0.0 0.0 0.76 0.0 # ethers AA dihedral_coeff @dihedral:HC_CT_OS_Si 0.000 0.000 0.180 0.0 # silane silyl ether dihedral_coeff @dihedral:HC_CT_P+_CT 0.000 0.000 0.300 0.0 # phosphonium ion dihedral_coeff @dihedral:HC_CT_P~_O2 0.0 0.0 0.25 0.0 # phosphonates dihedral_coeff @dihedral:HC_CT_P~_OS 0.0 0.0 0.25 0.0 # phosphonates dihedral_coeff @dihedral:HC_CT_SH_HS 0.000 0.000 0.480 0.0 # thiol all-atom (mod 11/99) dihedral_coeff @dihedral:HC_CT_SY_CA 0.0000 0.0000 0.3500 0.0 # sulfone dihedral_coeff @dihedral:HC_CT_SY_CT 0.0000 0.0000 0.3500 0.0 # sulfone dihedral_coeff @dihedral:HC_CT_SY_OH 0.0000 0.0000 0.3500 0.0 # sulfonic acid dihedral_coeff @dihedral:HC_CT_SY_OY 0.0000 0.0000 0.3500 0.0 # sulfone dihedral_coeff @dihedral:HC_CT_Si_H~ 0.000 0.000 0.180 0.0 # silane silaethane dihedral_coeff @dihedral:HC_CT_Si_OH 0.000 0.000 0.180 0.0 # silane silanol dihedral_coeff @dihedral:HC_CT_Si_OS 0.000 0.000 0.180 0.0 # silane silanol dihedral_coeff @dihedral:HC_CT_Si_Si 0.000 0.000 0.140 0.0 # disilane dihedral_coeff @dihedral:HC_CT_S~_CA 0.000 0.000 0.647 0.0 # sulfide all-atom dihedral_coeff @dihedral:HC_CT_S~_CT 0.000 0.000 0.647 0.0 # sulfide all-atom dihedral_coeff @dihedral:HC_CT_S~_S~ 0.000 0.000 0.558 0.0 # disulfide all-atom dihedral_coeff @dihedral:HC_CY_CA_CA 0.000 0.000 0.000 0.0 # cyclopropylbenzene 11/10 dihedral_coeff @dihedral:HC_CY_CA_NC 0.000 0.000 0.000 0.0 # cyclopropylpyridine 11/10 dihedral_coeff @dihedral:HC_CY_CM_CM 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 dihedral_coeff @dihedral:HC_CY_CM_HC 0.000 0.500 0.000 0.0 # vinylcyclopropane 6/23 dihedral_coeff @dihedral:HC_CY_CW_NA 0.000 0.000 0.000 0.0 # cyclopropylpyrrole - JT-R 2014/04 dihedral_coeff @dihedral:HC_CY_CW_OA 0.000 0.000 0.000 0.0 # cyclopropylfuran - JT-R 2014/04 dihedral_coeff @dihedral:HC_CY_CY_CA 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:HC_CY_CY_CM 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:HC_CY_CY_CT 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:HC_CY_CY_CW 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:HC_CY_CY_CY 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:HC_CY_CY_HC 0.000 0.000 0.000 0.0 # small ring dihedral_coeff @dihedral:HC_CY_C^_N^ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:HC_CY_C^_O~ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:HC_CY_C^_SA 0.0 0.0 0.0 0.0 # small ring JT-R 2014/04 copy for cPr- dihedral_coeff @dihedral:HC_CY_N~_C~ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:HC_CY_N~_H~ 0.0 0.0 0.0 0.0 # small ring dihedral_coeff @dihedral:HC_CZ_CZ_CT 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:HC_CZ_CZ_C| 0.0 0.0 0.0 0.0 # alkynes dihedral_coeff @dihedral:HC_C|_CT_HC 0.000 0.000 0.318 0.0 # alkene dihedral_coeff @dihedral:HC_C|_C|_C= 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:HC_C|_C|_CT 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:HC_C|_C|_HC 0.0 14.0 0.0 0.0 # triene dihedral_coeff @dihedral:HC_C~_C~_CT 0.800 -0.760 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:HC_C~_C~_HC__2 0.800 0.000 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:HC_C~_C~_HC__1 0.000 0.000 0.300 0.0 # dihedral_coeff @dihedral:HC_C~_C~_O~ 0.000 0.000 0.000 0.0 # dihedral_coeff @dihedral:HC_C~_NC_H~ 0.0 14.0 0.0 0.0 # imine dihedral_coeff @dihedral:HC_C~_N~_CT 2.300 6.089 0.000 0.0 # amides - V1 changed to 2.3 dihedral_coeff @dihedral:HC_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides dihedral_coeff @dihedral:HC_C~_OH_HO 1.500 5.500 0.00 0.0 # carboxylic acid - aliphatic dihedral_coeff @dihedral:HC_C~_OS_CT 4.669 5.124 0.0000 0.0 # esters dihedral_coeff @dihedral:HC_NC_NZ_NZ 0.0 0.0 0.0 0.0 # azides dihedral_coeff @dihedral:HO_OH_CA_CA 0.000 2.060 0.000 0.0 # phenol all-atom JT-R 2014/04 AA+CM1A dihedral_coeff @dihedral:HO_OH_CA_NC 0.000 3.692 0.000 0.0 # 2-hydroxypyridine - JT-R 2014/04 fit dihedral_coeff @dihedral:HO_OH_CM_CM 0.000 1.682 0.000 0.0 # enol all-atom dihedral_coeff @dihedral:HO_OH_CP_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy thio dihedral_coeff @dihedral:HO_OH_CP_SA 2.63 -1.0 0.34 0.0 # 2-hydroxy thiophenes JT-R 2014/04 fit dihedral_coeff @dihedral:HO_OH_CT_CT 4.478 -2.1746 0.000 0.0 # trifluoroethanol dihedral_coeff @dihedral:HO_OH_CW_CS 0.000 2.060 0.000 0.0 # JT-R 2014/04 added for 2-hydroxy pyrr dihedral_coeff @dihedral:HO_OH_CW_NA 0.0 -1.5 0.1 0.0 # JT-R 2014/04 fit AA/CM1A to MP2/aug-c dihedral_coeff @dihedral:HS_SH_CP_SA 0.79 -3.58 0.3 0.0 # 2-thiol thiophenes JT-R 2014/04 fit A dihedral_coeff @dihedral:HS_SH_CW_NA -0.95 -4.1 0.0 0.0 # 2-thio pyrrole JT-R 2014/04fit AA/CM1 dihedral_coeff @dihedral:HS_SH_CW_OA 0.59 -2.50 0.46 0.0 # 2-thiolfuran JT-R 2014/04 fit AA/CM1A dihedral_coeff @dihedral:H~_N2_CA_CA 0.000 3.900 0.000 0.0 # guanidinium ion dihedral_coeff @dihedral:H~_N2_CA_N2 0.000 3.900 0.000 0.0 # guanidinium ion dihedral_coeff @dihedral:H~_N2_CR_NA 0.0 1.87 0.00 -0.18 # aminoimidazol dihedral_coeff @dihedral:H~_NA_CW_C! 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:H~_NA_CW_CS 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:H~_NA_CW_HA 0.0 5.00 0.0 0.0 # dihedral_coeff @dihedral:H~_NT_CP_SA 0.0 -1.19 0.0 0.0 # 2-amino thiophenes JT-R 2014/04 fit A dihedral_coeff @dihedral:H~_NT_CW_OA 0.0 -1.57 0.0 0.0 # 2-aminofuran JT-R fit 2014/04 AA/CM1A dihedral_coeff @dihedral:H~_NT_NT_H~ 0.0 0.0 0.3 0.0 # generic dihedral_coeff @dihedral:H~_NT_OH_HO 0.0 0.0 0.3 0.0 # generic dihedral_coeff @dihedral:H~_NT_OS_CT 0.0 0.0 0.3 0.0 # generic dihedral_coeff @dihedral:H~_N~_CT_CT 0.000 0.000 0.000 0.0 # peptides dihedral_coeff @dihedral:H~_N~_CT_C~ 0.000 0.000 0.000 0.0 # peptides dihedral_coeff @dihedral:H~_N~_C~_C~ 0.000 4.900 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:H~_N~_OH_HO 2.722 -5.154 0.000 0.0 # hydroxamic acids dihedral_coeff @dihedral:H~_N~_SY_CA 1.671 -4.901 0.669 0.0 # sulfonamide dihedral_coeff @dihedral:H~_Si_OH_HO 0.000 0.000 0.180 0.0 # tentative dihedral_coeff @dihedral:H~_Si_OS_CT 0.000 0.000 0.180 0.0 # tentative dihedral_coeff @dihedral:H~_Si_Si_H~ 0.000 0.000 0.140 0.0 # disilane dihedral_coeff @dihedral:LP_NB_CR_NA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NB_CV_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NB_NA_CW 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NC_CA_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NC_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NC_CB_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:LP_NC_NC_CA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:N2_CA_CA_CA 0.000 1.620 0.000 -0.44 # benzamidine; fit to 6-31G* 8/02 dihedral_coeff @dihedral:N=_C=_CM_HC 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NA_C!_CP_CS 2.91 1.83 1.21 0.0 # biaryl_26 dihedral_coeff @dihedral:NA_C!_CP_S~ 0.63 0.8 1.54 -0.74 # biaryl_26 keep V4 dihedral_coeff @dihedral:NA_C!_CR_NA 7.33 2.18 0.51 0.0 # biaryl_29 dihedral_coeff @dihedral:NA_C!_CR_NB 4.0 2.13 1.6 0.0 # biaryl_29 dihedral_coeff @dihedral:NA_C!_CS_CP 2.91 1.83 1.21 0.0 # biaryl_24 dihedral_coeff @dihedral:NA_C!_CW_NA 7.33 2.18 0.51 0.0 # biaryl_27 dihedral_coeff @dihedral:NA_C!_CW_NS 6.25 1.78 1.43 0.0 # biaryl_28 dihedral_coeff @dihedral:NA_CR_C~_CR -2.000 1.000 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:NA_CR_C~_O~ 2.000 1.000 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:NA_CW_CT_HC 0.071 0.0 0.188 0.0 # 2-alkylpyrrole JT-R 2014/04 fit AA/C dihedral_coeff @dihedral:NA_CW_CY_CY 1.10 -2.2 0.3 0.0 # 2-cyclopropyl pyrrole JT-R 2014/04 - dihedral_coeff @dihedral:NA_CW_NT_CT 1.75 -1.12 0.0 0.74 # 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 dihedral_coeff @dihedral:NA_CW_NT_H~ 0.0 -2.24 0.0 0.0 # 2-aminopyrroles JT-R 2014/04 fit AA+C dihedral_coeff @dihedral:NB_CR_C~_CR 0.000 1.000 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:NB_CR_C~_O~ 0.000 1.000 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:NB_CR_N3_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:NB_CR_N3_CT 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:NB_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:NB_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:NB_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:NB_CR_N~_CT 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:NB_CR_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:NB_CU_CW_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NB_CU_CW_OA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NB_CU_CW_SA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NB_CV_CT_C~ 0.000 0.000 0.000 0.0 # VHL_3 dihedral_coeff @dihedral:NB_CV_CW_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NB_CV_CW_OA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NB_CV_CW_SA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NC_C!_C!_NA 0.0 2.84 0.0 0.0 # biaryl_22 dihedral_coeff @dihedral:NC_C!_C!_NC 0.0 1.11 0.0 -0.13 # biaryl_12 keep V4 dihedral_coeff @dihedral:NC_C!_CA_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NC_C!_CB_CS 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:NC_C!_CP_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 dihedral_coeff @dihedral:NC_C!_CP_S~ 0.0 2.65 0.0 0.0 # biaryl_16 dihedral_coeff @dihedral:NC_C!_CR_NA 0.0 3.33 0.0 0.0 # biaryl_17 dihedral_coeff @dihedral:NC_C!_CR_NB 0.0 1.03 0.0 0.0 # biaryl_19 dihedral_coeff @dihedral:NC_C!_CS_CP 0.0 1.95 0.0 0.0 # biaryl_13-18 dihedral_coeff @dihedral:NC_C!_CS_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 dihedral_coeff @dihedral:NC_C!_CS_CW 0.0 1.95 0.0 0.0 # biaryl_13-18 dihedral_coeff @dihedral:NC_C!_CV_NB 0.0 1.03 0.0 0.0 # 2-pyridinyl-4-triazole dihedral_coeff @dihedral:NC_C!_CW_CS 0.0 1.95 0.0 0.0 # biaryl_13-18 dihedral_coeff @dihedral:NC_C!_CW_NA 0.0 3.33 0.0 0.0 # biaryl_17 dihedral_coeff @dihedral:NC_C!_CW_NS 0.0 3.7 0.0 0.0 # biaryl_18 dihedral_coeff @dihedral:NC_C!_CW_OS 0.0 2.29 0.0 0.0 # biaryl_15 dihedral_coeff @dihedral:NC_C!_NX_CW 0.0 2.49 0.0 0.0 # biaryl_20 dihedral_coeff @dihedral:NC_C!_N~_CM 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NC_C!_N~_C~ 0.0 2.17 0.0 0.0 # biphenyl-like dihedral_coeff @dihedral:NC_CA_CT_HC 0.0 0.0 0.100 0.0 # 2-methylpyridine JT-R 2014/04 fit AA dihedral_coeff @dihedral:NC_CA_NT_CT -0.92 5.10 0.0 0.0 # 2-NMe2-pyridine JT-R 2014/04 fit AA/C dihedral_coeff @dihedral:NC_CA_NT_H~ 0.000 3.80 0.0 0.0 # 2-amino pyridine, JT-R 2014/04 fit AA dihedral_coeff @dihedral:NC_CA_OS_CA -3.76 5.03 0.61 0.46 # biaryl_ether_15_scan_1_Phi1 dihedral_coeff @dihedral:NC_C~_N~_CA 0.000 6.089 0.000 0.0 # quanidine 11/10 dihedral_coeff @dihedral:NE_CT_CT_CT 4.64 -1.27 0.45 0.08 # alkyl_hydantoin dihedral_coeff @dihedral:NM_CT_CT_CT 1.964 0.000 0.659 0.0 # tertiary amide dihedral_coeff @dihedral:NM_CT_CT_HC 0.000 0.000 0.464 0.0 # tertiary amide dihedral_coeff @dihedral:NT_CT_CT_Cl 2.0 0.0 0.0 0.0 # 2-chloroethylamines dihedral_coeff @dihedral:NT_CT_CT_NT 11.035 -0.968 0.270 0.0 # amine all-atom dihedral_coeff @dihedral:NT_CT_CT_OH 8.000 0.0 0.0 0.0 # 2-aminoethanol 6-31G* fit - wj dihedral_coeff @dihedral:NT_CT_C~_OH 5.260 0.820 0.0 0.0 # neutral amino acid dihedral_coeff @dihedral:NT_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro dihedral_coeff @dihedral:NT_CW_NA_H~ 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-aminopyrro dihedral_coeff @dihedral:NT_CW_OA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2NH2Furan dihedral_coeff @dihedral:N~_CT_CT_CA 1.712 0.725 0.366 0.0 # Chi-1 Phe, Tyr OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CT__7 0.103 0.653 0.563 0.0 # Chi-1 Arg OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CT__6 0.884 0.897 0.880 0.0 # Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CT__5 1.987 0.457 0.820 0.0 # Chi-1 Glu OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CT__4 0.214 0.541 0.392 0.0 # Chi-1 Met OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CT__3 1.964 0.000 0.659 0.0 # N-propylformamide dihedral_coeff @dihedral:N~_CT_CT_CT__2 1.572 0.159 0.200 0.0 # Chi-1 Pro OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CT__1 1.572 0.159 0.200 0.0 # Chi-1 Leu OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CV -0.542 0.435 0.000 0.0 # Chi-1 Hie OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CW -0.542 0.435 0.000 0.0 # Chi-1 Hid OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_CX -3.038 0.419 0.000 0.0 # Chi-1 Hip OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_C~__3 -5.501 1.527 0.000 0.0 # Chi-1 Asn OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_C~__2 -7.890 0.662 0.997 0.0 # Chi-1 Asp,Ash OPLS-AA/M dihedral_coeff @dihedral:N~_CT_CT_C~__1 -9.000 2.000 0.800 0.0 # Central (phi) torsion for beta-3-pept dihedral_coeff @dihedral:N~_CT_CT_HC 0.000 0.000 0.464 0.0 # N-ethylformamide dihedral_coeff @dihedral:N~_CT_CT_OH 6.258 -1.037 1.367 0.0 # Chi-1 for Ser & Thr OPLS-AA/M dihedral_coeff @dihedral:N~_CT_C~_N~__2 -0.940 2.755 -2.670 0.0 # Psi Pro OPLS-AA/M dihedral_coeff @dihedral:N~_CT_C~_N~__1 1.810 2.155 -0.470 0.0 # Psi peptides AA/M dihedral_coeff @dihedral:N~_CT_C~_O~ 0.000 0.000 0.000 0.0 # peptides dihedral_coeff @dihedral:N~_C~_C~_CT -0.500 0.200 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:N~_C~_C~_HC -0.900 0.300 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:N~_C~_C~_O~ 0.000 0.000 0.000 0.0 # dicarbonyls " dihedral_coeff @dihedral:N~_C~_NC_CA 0.0 14.0 0.0 0.0 # quanidine dihedral_coeff @dihedral:N~_C~_NC_CT 0.0 14.0 0.0 0.0 # quanidine dihedral_coeff @dihedral:N~_C~_NC_CZ 0.0 14.0 0.0 0.0 # quanidine dihedral_coeff @dihedral:N~_C~_NC_H~ 0.0 14.0 0.0 0.0 # quanidine dihedral_coeff @dihedral:N~_C~_N~_CT 4.6 0.0 0.0 0.0 # alkyl urea wlj 09/08 dihedral_coeff @dihedral:N~_C~_N~_C~ 2.300 6.089 0.000 0.0 # imides dihedral_coeff @dihedral:N~_C~_N~_H~ 0.000 4.900 0.000 0.0 # imides dihedral_coeff @dihedral:N~_C~_OH_HO -2.000 5.000 0.0 0.0 # carbamates dihedral_coeff @dihedral:N~_C~_OS_CT -2.000 5.000 0.0 0.0 # carbamates dihedral_coeff @dihedral:O2_P~_OS_CT__2 0.90 -2.93 2.64 0.0 # dimethyl phosphate dihedral_coeff @dihedral:O2_P~_OS_CT__1 0.0 0.0 0.00 0.0 # phosphonates dihedral_coeff @dihedral:OA_CR_NB_CU 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:OA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:OA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like dihedral_coeff @dihedral:OA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:OA_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Furans dihedral_coeff @dihedral:OA_CW_CS_HA 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:OA_CW_CT_CT 0.14 -0.09 0.54 0.0 # 2-alkyl furans JT-R 2014/04 fit AA+C dihedral_coeff @dihedral:OA_CW_C~_CW 0.000 1.500 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:OA_CW_C~_O~ -0.750 1.500 0.000 0.0 # hetero diketones 4/08 dihedral_coeff @dihedral:OA_CW_NT_CT 0.0 -1.40 1.30 0.47 # 2-Me2N-furan JT-R 2014/04 fit AA/CM1A dihedral_coeff @dihedral:OA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:OA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:OA_CW_OH_HO 1.3 -1.0 0.33 0.0 # 2-hydroxyfuran JT-R 2014/04 fit AA/CM dihedral_coeff @dihedral:OA_CW_OS_CT 1.5 -0.574 1.3 0.0 # 2-methoxyfuran JT-R 2014/04 fit AA/CM dihedral_coeff @dihedral:OA_CW_S~_CT 1.2 -2.84 1.2 0.0 # 2-thiomethylfuran JT-R 2014/04 fit AA dihedral_coeff @dihedral:OH_CT_CT_OH__3 9.066 0.0 0.0 0.0 # hexopyranoses dihedral_coeff @dihedral:OH_CT_CT_OH__2 12.234 0.00 0.000 0.0 # triols only AA dihedral_coeff @dihedral:OH_CT_CT_OH__1 9.508 0.00 0.000 0.0 # diols only AA dihedral_coeff @dihedral:OH_CT_CT_OS 4.319 0.0 0.0 0.0 # hexopyranoses dihedral_coeff @dihedral:OH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr dihedral_coeff @dihedral:OH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr dihedral_coeff @dihedral:OH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-hydroxypyr dihedral_coeff @dihedral:OH_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates dihedral_coeff @dihedral:OH_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates dihedral_coeff @dihedral:OH_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates dihedral_coeff @dihedral:OS_CO_OH_HO -1.257 -1.806 0.003 0.0 # hexopyranoses dihedral_coeff @dihedral:OS_CP_CS_CS 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:OS_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:OS_CT_CT_OS -0.550 0.0 0.0 0.0 # polyethers, crown ethers dihedral_coeff @dihedral:OS_CW_C!_NA 2.8 2.1 1.3 0.0 # biaryl_25 dihedral_coeff @dihedral:OS_CW_CT_C~ 0.34 -0.27 0.63 0.0 # VHL_2 dihedral_coeff @dihedral:OS_C~_N~_CT 2.300 6.089 0.0 0.0 # carbamates dihedral_coeff @dihedral:OS_C~_N~_H~ 0.000 4.900 0.0 0.0 # carbamates dihedral_coeff @dihedral:OS_C~_OS_CT 4.669 5.124 0.0000 0.0 # carbonates - tentative dihedral_coeff @dihedral:OS_Si_OS_Si 0.000 0.000 0.000 0.0 # tentative dihedral_coeff @dihedral:OY_SY_CM_CM 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:OY_SY_CM_HC 0.000 0.000 0.000 0.0 # vinylsulfone wlj 2/22 dihedral_coeff @dihedral:OY_SY_OH_HO 0.75 0.0 0.0 0.0 # sulfonic acid 7/08 B3LYP dihedral_coeff @dihedral:O~_C^_N^_CA 0.000 6.089 0.000 0.0 # small ring amides dihedral_coeff @dihedral:O~_C^_N^_CT 0.000 6.089 0.000 0.0 # small ring amides dihedral_coeff @dihedral:O~_C^_N^_CY 0.000 20.000 0.000 0.0 # small ring amides dihedral_coeff @dihedral:O~_C^_N^_H~ 0.000 4.900 0.000 0.0 # small ring amides dihedral_coeff @dihedral:O~_C~_C~_CT 0.000 0.500 0.000 0.0 # dicarbonyls Kahn & Bruice dihedral_coeff @dihedral:O~_C~_C~_HC 0.000 0.200 0.000 0.0 # dicarbonyls BMC 8,1881(2000) dihedral_coeff @dihedral:O~_C~_C~_O~ 1.60 3.20 0.0 0.0 # dicarbonyls " dihedral_coeff @dihedral:O~_C~_NM_CT 0.000 4.900 0.000 0.0 # tert. amides 2/29/04 dihedral_coeff @dihedral:O~_C~_N~_CA 0.000 6.089 0.000 0.0 # amides dihedral_coeff @dihedral:O~_C~_N~_CM 0.000 6.089 0.000 0.0 # amides dihedral_coeff @dihedral:O~_C~_N~_CT 0.000 6.089 0.000 0.0 # amides dihedral_coeff @dihedral:O~_C~_N~_CY 0.000 6.089 0.000 0.0 # small ring amides dihedral_coeff @dihedral:O~_C~_N~_H~ 0.000 4.900 0.000 0.0 # amides wlj 6/20/97 dihedral_coeff @dihedral:O~_C~_N~_OH 0.000 6.603 0.000 0.0 # hydroxamic acids dihedral_coeff @dihedral:O~_C~_OH_HO__2 0.000 5.000 0.00 0.0 # benzoic acids dihedral_coeff @dihedral:O~_C~_OH_HO__1 0.000 5.500 0.00 0.0 # carboxylic acid - aliphatic dihedral_coeff @dihedral:O~_C~_OS_CA 0.000 5.000 0.000 0.0 # phenyl acetate dihedral_coeff @dihedral:O~_C~_OS_CT__2 0.000 5.000 0.00 0.0 # benzoic esters dihedral_coeff @dihedral:O~_C~_OS_CT__1 0.000 5.124 0.0000 0.0 # esters dihedral_coeff @dihedral:O~_P~_OH_HO 0.0 0.0 0.00 0.0 # phosphonates dihedral_coeff @dihedral:O~_P~_OS_CA 0.0 0.0 0.00 0.0 # phosphonates dihedral_coeff @dihedral:P~_OS_CT_HC 0.0 0.0 0.30 0.0 # phosphonates dihedral_coeff @dihedral:S=_C~_N~_CA 0.000 6.500 0.000 0.0 # thioamides MP3/6-31+G** dihedral_coeff @dihedral:S=_C~_N~_CM 0.000 6.500 0.000 0.0 # thioamides (Wiberg & Rush) dihedral_coeff @dihedral:S=_C~_N~_CT 0.000 6.500 0.000 0.0 # thioamides fit to dihedral_coeff @dihedral:S=_C~_N~_H~ -0.700 5.000 0.000 0.0 # thioamides wlj 01/00; 09/08 dihedral_coeff @dihedral:S=_C~_OH_HO 0.000 5.500 0.00 0.0 # thioacids guess dihedral_coeff @dihedral:S=_C~_OS_CT 0.000 5.000 0.000 0.0 # thioesters guess dihedral_coeff @dihedral:SA_CP_CP_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:SA_CP_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:SA_CP_CS_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:SA_CP_CT_CT 0.0 0.26 0.1 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A dihedral_coeff @dihedral:SA_CP_CT_HC 0.97 0.08 0.14 0.0 # 2-alkyl thiophenes JT-R 2014/04 fit A dihedral_coeff @dihedral:SA_CP_CY_CY 0.0 -1.04 0.0 0.23 # 2-cyclopropyl thiophenes JT-R 2014/04 dihedral_coeff @dihedral:SA_CP_CY_HC 1.19 0.0 0.40 0.0 # 2-cyclopropyl thiophenes JT-R 2014/04 dihedral_coeff @dihedral:SA_CR_NB_CU 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:SA_CR_NB_CV 0.0 7.250 0.0 0.0 # dihedral_coeff @dihedral:SA_CR_NT_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:SA_CR_NT_H~ 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:SA_CR_N~_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:SA_CR_N~_H~__2 0.0 2.133 0.0 0.0 # aniline-like dihedral_coeff @dihedral:SA_CR_N~_H~__1 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:SA_CW_CU_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:SA_CW_CV_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:SA_CW_CW_HA 0.0 10.75 0.0 0.0 # dihedral_coeff @dihedral:SA_CW_N~_CA 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:SA_CW_N~_H~ 0.0 2.100 0.0 0.0 # diarylamine dihedral_coeff @dihedral:SH_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro dihedral_coeff @dihedral:SH_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro dihedral_coeff @dihedral:SH_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro dihedral_coeff @dihedral:SY_CM_CM_CT 0.0 14.0 0.0 0.0 # vinyl sulfone dihedral_coeff @dihedral:SY_CM_CM_HC 0.0 14.0 0.0 0.0 # vinyl sulfone dihedral_coeff @dihedral:Si_CT_CT_HC 0.000 0.000 0.260 0.0 # silane 1-silapropane dihedral_coeff @dihedral:Si_CT_CT_Si 5.200 -0.500 0.000 0.0 # silane dihedral_coeff @dihedral:Si_OS_Si_CT 0.000 0.000 0.000 0.0 # tentative dihedral_coeff @dihedral:S~_CP_SA_CP 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for Thiophenes dihedral_coeff @dihedral:S~_CW_CS_CS 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro dihedral_coeff @dihedral:S~_CW_CS_HA 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro dihedral_coeff @dihedral:S~_CW_NA_CW 0.0 7.250 0.0 0.0 # JT-R 2014/04 added for 2-thiolpyrro } # (end of dihedral_coeffs) write_once("Data Dihedrals By Type") { @dihedral:€€_€€_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* @dihedral:€€_C£_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_C£_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC**_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_C€_Br_XB @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* @dihedral:€€_C€_Cl_XC @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* @dihedral:€€_C€_I~_XI @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC?*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* @dihedral:€€_CA_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CB_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CB_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CK_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CK_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CK_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CM_CM_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CM_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CM_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CM_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CR_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CR_NA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CR_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CR_NC_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CS_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CS_C~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CW_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CW_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CW_NA_€€__2 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CW_NA_€€__1 @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CW_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CY_CY_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CY_C^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CY_N^_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CY_S~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CZ_CZ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_C|_C|_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_C~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NA_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NA_CN_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCN*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NA_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NA_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NA_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NB_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NB_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NB_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NB_CV_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NB_NB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NC_CA_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NC_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NC_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_NC_CR_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_N~_CB_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_N~_CQ_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_N~_CS_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_N~_CU_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_N~_CW_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_Zn_N~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_Zn_O~_€€ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dZn*_i* @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_d??*_i* @dihedral:€€_CA_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* @dihedral:€€_CA_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* @dihedral:€€_CA_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:€€_CA_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* @dihedral:€€_CQ_N2_H~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* @dihedral:€€_CT_CZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:€€_CT_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* @dihedral:€€_CT_C~_O~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:€€_CT_NZ_CZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:€€_CT_SY_N~ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* @dihedral:€€_CT_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* @dihedral:€€_C|_CZ_NZ @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dNZ*_i* @dihedral:€€_N~_SY_OY @atom:*_b*_a*_d??*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* @dihedral:€T_CT_C~_O2 @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* @dihedral:€T_CT_C~_O~ @atom:*_b*_a*_d?T*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* 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@atom:*_b*_a*_dF~*_i* @dihedral:C3_C2_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:C3_C2_OS_C2 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC2*_i* @dihedral:C3_C2_OS_C3 @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC3*_i* @dihedral:C3_CH_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:C3_CT_OH_HO @atom:*_b*_a*_dC3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:C=_C!_C!_NC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @dihedral:C=_C!_CP_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @dihedral:C=_C!_CP_S~ @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* @dihedral:C=_C!_CR_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @dihedral:C=_C!_CR_NB @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @dihedral:C=_C!_CS_CP @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @dihedral:C=_C!_CS_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:C=_C!_CS_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:C=_C!_CW_CS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:C=_C!_CW_NA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:C=_C!_CW_NS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @dihedral:C=_C!_CW_OS @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @dihedral:C=_C!_NX_CW @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* @dihedral:C=_C=_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C=_CA_CA_CA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:C=_CA_CA_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C=_CA_CA_HA @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:C=_CM_CT_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C=_CM_OS_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C=_CT_OH_HO @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:C=_C|_C|_C= @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @dihedral:C=_N=_C~_CT @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C=_N=_C~_HC @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_C!_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_C!_C!_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CA_C!_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CA_C!_CA_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CA_C!_CP_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CA_C!_CP_S~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* @dihedral:CA_C!_CR_NA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CA_C!_CR_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CA_C!_CR_OA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dOA*_i* @dihedral:CA_C!_CR_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @dihedral:CA_C!_CS_CP @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @dihedral:CA_C!_CS_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CA_C!_CS_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CA_C!_CU_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CA_C!_CV_NB__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CA_C!_CV_NB__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CA_C!_CW_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CA_C!_CW_NA__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CA_C!_CW_NA__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CA_C!_CW_NS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @dihedral:CA_C!_CW_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CA_C!_CW_SA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @dihedral:CA_C!_C~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_C!_NA_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CA_C!_NA_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CA_C!_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_C!_NX_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CA_C!_NX_NB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CA_C!_N~_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CA_C!_N~_C~__2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CA_C!_N~_C~__1 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CA_C=_CM_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_C=_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_CA_Br_XB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @atom:*_b*_a*_dXB*_i* @dihedral:CA_CA_C!_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @dihedral:CA_CA_C!_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_CA_C!_NC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CA_CA_C=_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_CA_CA_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @dihedral:CA_CA_CA_C! @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @dihedral:CA_CA_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_CA_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @dihedral:CA_CA_CA_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CA_CA_CA_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @dihedral:CA_CA_CA_Cl @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @dihedral:CA_CA_CA_F~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* @dihedral:CA_CA_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:CA_CA_CA_I~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @dihedral:CA_CA_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_CA_CB_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @dihedral:CA_CA_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_CA_CT_Br @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* @dihedral:CA_CA_CT_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CA_CA_CT_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @dihedral:CA_CA_Cl_XC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dXC*_i* @dihedral:CA_CA_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_CA_C~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_CA_C~_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_CA_C~_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CA_CA_C~_OH @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CA_CA_C~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CA_CA_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CA_CA_I~_XI @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @atom:*_b*_a*_dXI*_i* @dihedral:CA_CA_N2_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CA_CA_NO_ON @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* @dihedral:CA_CA_NT_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCQ*_i* @dihedral:CA_CA_NT_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCR*_i* @dihedral:CA_CA_NT_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_CA_NT_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CA_CA_NT_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CA_CA_NZ_CZ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:CA_CA_N~_CQ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCQ*_i* @dihedral:CA_CA_N~_CR @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCR*_i* @dihedral:CA_CA_N~_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_CA_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CA_CA_N~_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CA_CA_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CA_CA_OS_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CA_CA_OS_P~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* @dihedral:CA_CA_SH_HS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* @dihedral:CA_CA_SY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_CA_SY_N~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CA_CA_Si_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CA_CB_CA_CB @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @dihedral:CA_CB_CB_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_CM_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_CT_CT_C~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CA_CT_CT_N3 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @dihedral:CA_CT_CT_NT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @dihedral:CA_CT_C~_O~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CA_CT_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CA_CT_P~_O2 @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* @dihedral:CA_CT_P~_OS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CA_CY_CY_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CA_CY_CY_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_CY_CY_CY @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:CA_C|_C|_C= @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @dihedral:CA_C|_C|_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_C|_C|_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_C|_C|_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_C~_N~_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_C~_N~_CS @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CA_C~_N~_CW @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CA_C~_N~_H~ @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CA_C~_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CA_C~_OS_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_NC_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_NC_CA_HA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:CA_NC_NC_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_NC_NC_CT @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CA_NM_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_N~_CT_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_OS_CA_CA @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CA_SY_CM_CM @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CA_SY_CM_HC @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CA_SY_OH_HO @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CB_CA_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @dihedral:CB_CA_N2_H~ @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CB_CB_CB_CA @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CB_CB_CB_CB @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @dihedral:CB_SY_CM_CM @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CB_SY_CM_HC @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CF_CF_CF_CF @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @dihedral:CF_CF_CF_F~ @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* @dihedral:CH_C2_C2_C2 @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @dihedral:CH_C2_C2_CH @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dCH*_i* @dihedral:CH_C2_OH_HO @atom:*_b*_a*_dCH*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CK_NA_CT_CT__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CK_NA_CT_CT__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CK_NA_CT_OS @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CK_N§_CT_CT @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CK_N§_CT_OS__2 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CK_N§_CT_OS__1 @atom:*_b*_a*_dCK*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CM_C=_C=_CM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CM_C=_C=_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CM_C=_C=_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CM_C=_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CM_C=_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CM_C=_C|_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CM_C=_C|_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CM_C=_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CM_C=_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CM_CA_CA_HA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:CM_CM_CA_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CM_CM_CA_NC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CM_CM_CP_SA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:CM_CM_CT_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CM_CM_CT_F~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* @dihedral:CM_CM_CW_CS @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CM_CM_CW_NA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CM_CM_CW_OA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:CM_CM_CZ_CZ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:CM_CM_C~_NM @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @dihedral:CM_CM_C~_N~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CM_CM_C~_OH @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CM_CM_C~_O~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CM_CM_OS_CA @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CM_CM_OS_CT @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CM_CT_OH_HO @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CM_CY_CY_CY @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:CM_CZ_CZ_HC @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CM_C~_N~_H~ @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CP_CS_CS_CP @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @dihedral:CQ_N~_CT_CA @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CQ_N~_CT_CT @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CR_NA_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CR_NA_CT_C~ @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CR_NA_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CR_NB_CU_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CR_NB_CV_CW @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CR_NB_CV_HA @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* @dihedral:CR_N§_CT_CT @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CR_N§_CT_OS @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN§*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CR_SA_CW_CV @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @dihedral:CS_CP_SA_CP @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @dihedral:CS_CP_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* @dihedral:CS_CS_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CS_CS_C~_N~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CS_CS_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CS_CS_C~_S= @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* @dihedral:CS_CW_C!_NA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CS_CW_CT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CS_CW_CT_C~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CS_CW_C~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CS_CW_C~_O~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CS_CW_NS_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CS_CW_NT_CT @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CS_CW_NT_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CS_CW_OA_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CS_CW_SH_HS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* @dihedral:CS_C~_N~_CA @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CS_C~_N~_CS @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CS_C~_N~_CW @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CS_C~_N~_H~ @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_C2_C2_C2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @atom:*_b*_a*_dC2*_i* @dihedral:CT_C=_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CT_C=_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_C=_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_C=_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CA_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_CA_CA_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CM_C=_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @dihedral:CT_CM_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CM_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_CM_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_CM_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CM_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_CM_CM_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CT_CM_CM_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CT_CM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CM_C°_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CT_CP_CS_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CT_CP_SA_CP @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @dihedral:CT_CT_C+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_C+_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC+*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_CT_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_CT_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CT_CT_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CT_CT_CT_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* @dihedral:CT_CT_CT_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_CT_CT_CO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @dihedral:CT_CT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_CT_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:CT_CT_CT_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* @dihedral:CT_CT_CT_C~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CT_CT_CT_C~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CT_CT_CT_C~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CT_CT_CT_C~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CT_CT_CT_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* @dihedral:CT_CT_CT_I~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* @dihedral:CT_CT_CT_N3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @dihedral:CT_CT_CT_NT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @dihedral:CT_CT_CT_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CT_CT_CT_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CT_CT_CT_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CT_CT_CT_SH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @dihedral:CT_CT_CT_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @dihedral:CT_CT_CT_Si @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @dihedral:CT_CT_CT_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @dihedral:CT_CT_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CT_CT_CZ_CZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:CT_CT_C~_Br @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* @dihedral:CT_CT_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_C~_Cl @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* @dihedral:CT_CT_C~_F~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* @dihedral:CT_CT_C~_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_CT_C~_N~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CT_CT_C~_N~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CT_CT_C~_N~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CT_CT_C~_N~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CT_CT_C~_N~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CT_CT_C~_O2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* @dihedral:CT_CT_C~_OH__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CT_CT_C~_OH__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CT_CT_C~_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CT_CT_C~_O~__7 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CT_CT_C~_O~__6 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CT_CT_C~_O~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CT_CT_C~_O~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CT_CT_C~_O~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CT_CT_C~_O~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CT_CT_C~_O~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CT_CT_N2_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_CT_N2_H3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH3*_i* @dihedral:CT_CT_N2_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_N3_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_N3_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_NC_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @dihedral:CT_CT_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_NO_ON @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* @dihedral:CT_CT_NT_H~__5 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_NT_H~__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_NT_H~__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_NT_H~__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_NT_H~__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_N~_SY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @dihedral:CT_CT_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CT_CT_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CT_CT_OS_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CT_CT_OS_P~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dP~*_i* @dihedral:CT_CT_P+_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_SH_HS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* @dihedral:CT_CT_SY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_SY_OY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* @dihedral:CT_CT_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_CT_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CT_S~_S~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @dihedral:CT_CW_OA_CW @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CT_CY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CT_CY_CY_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CY_CY_CY @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:CT_CZ_CZ_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CT_CZ_CZ_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_CZ_CZ_C| @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* @dihedral:CT_C|_C=_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_C|_C=_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_C|_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_C|_C|_C= @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @dihedral:CT_C|_C|_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_C~_C=_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CT_C~_C~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_C~_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_C~_NM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_C~_N~_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_C~_N~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_C~_N~_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_C~_N~_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CT_C~_OH_HO__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CT_C~_OH_HO__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CT_C~_OS_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_C~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_N2_CA_N2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @dihedral:CT_N2_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_N3_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_NC_NC_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NC_NZ_NZ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* @dihedral:CT_NM_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NM_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CT_NM_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_NS_CW_C! @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @dihedral:CT_NS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CT_NT_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:CT_NT_CT_CT__4 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NT_CT_CT__3 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NT_CT_CT__2 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NT_CT_CT__1 @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NT_NT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NT_NT_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_NT_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CT_NT_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_NY_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CT_N~_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_N~_CT_C~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CT_N~_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_N~_SY_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_OS_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_OS_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CT_OS_CM_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_OS_CO_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_OS_CO_OH @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @dihedral:CT_OS_CO_OS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CT_OS_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:CT_OS_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CT_OS_CT_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_OS_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CT_OS_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CT_P~_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_SY_CM_CM @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CT_SY_CM_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_SY_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CT_Si_CT_HC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CT_Si_OH_HO @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:CT_Si_OS_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_Si_Si_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CT_Si_Si_H~ @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CT_S~_CA_CA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CT_S~_CA_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CT_S~_CP_SA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:CT_S~_CQ_NC @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCQ*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CT_S~_CW_CS @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CT_S~_CW_NA @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CT_S~_S~_CT @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CU_CW_OA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @dihedral:CU_CW_SA_CR @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @dihedral:CW_CS_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CW_CS_CB_CB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @dihedral:CW_CS_CS_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CW_CS_C~_N~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:CW_CS_C~_O~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CW_CS_C~_S= @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* @dihedral:CW_CU_C!_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CW_CV_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CW_CW_N~_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CW_C~_N~_CA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CW_C~_N~_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CW_C~_N~_CW @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CW_NA_CT_C~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:CW_NA_CW_C! @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @dihedral:CW_NA_CW_CS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CW_NX_C!_NA @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @dihedral:CW_OA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CW_OA_CW_OS @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @dihedral:CW_OA_CW_S~ @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @dihedral:CW_SA_CR_NB @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @dihedral:CY_CA_CA_HA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:CY_CW_OA_CW @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:CY_CY_CA_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CY_CY_CA_NC @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:CY_CY_CM_CM @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:CY_CY_CW_CS @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:CY_CY_CW_OA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:CY_CY_CY_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:CY_CY_C^_N^ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @dihedral:CY_CY_C^_O~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* @dihedral:CY_CY_N~_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CY_C^_N^_CA @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* @dihedral:CY_C^_N^_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CY_C^_N^_CY @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* @dihedral:CY_C^_N^_H~ @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* @dihedral:CY_N~_CT_CT @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CZ_CM_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CZ_CM_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:CZ_CZ_CM_CT @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:CZ_CZ_CM_HC @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C^_CY_N~_H~ @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:Cl_CM_CM_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCl*_i* @dihedral:Cl_CM_CM_HC @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:Cl_CT_CA_CA @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:Cl_CT_CT_Cl @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* @dihedral:Cl_CT_C~_N~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:Cl_CT_C~_O~ @atom:*_b*_a*_dCl*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:C|_C!_C!_NC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @dihedral:C|_C!_CP_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @dihedral:C|_C!_CP_S~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* @dihedral:C|_C!_CR_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @dihedral:C|_C!_CR_NB @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @dihedral:C|_C!_CS_CP @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @dihedral:C|_C!_CS_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:C|_C!_CS_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:C|_C!_CW_CS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:C|_C!_CW_NA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:C|_C!_CW_NS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @dihedral:C|_C!_CW_OS @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @dihedral:C|_C!_NX_CW @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* @dihedral:C|_C=_CM_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C|_C=_CM_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C|_CA_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:C|_CA_CA_HA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:C|_C|_C=_CM @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @dihedral:C|_C|_C=_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C|_C|_C=_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C|_C|_CA_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:C|_C|_CT_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C|_C|_C|_C= @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @dihedral:C|_C|_C|_CA @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCA*_i* @dihedral:C|_C|_C|_CT @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C|_C|_C|_C| @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @dihedral:C|_C|_C|_HC @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C|_C|_C~_OH @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:C|_C|_C~_O~ @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:C~_C=_C=_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC~*_i* @dihedral:C~_C=_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* @dihedral:C~_CM_CM_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C~_CM_CM_N~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dN~*_i* @dihedral:C~_CT_CT_CA @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:C~_CT_CT_CT__10 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__9 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__8 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__7 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__6 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__5 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_CT_CT_CV @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @dihedral:C~_CT_CT_CW @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @dihedral:C~_CT_CT_CX @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* @dihedral:C~_CT_CT_C~__4 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:C~_CT_CT_C~__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:C~_CT_CT_C~__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:C~_CT_CT_C~__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:C~_CT_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C~_CT_CT_OH @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:C~_C~_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C~_C~_N~_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_C~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:C~_N=_C=_CM @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @dihedral:C~_NC_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:C~_NC_OS_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_NM_CT_CT @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_NM_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C~_N~_CT_CT__3 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_N~_CT_CT__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_N~_CT_CT__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:C~_N~_CT_C~ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:C~_N~_CT_HC__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C~_N~_CT_HC__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:C~_N~_CY_CY__2 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:C~_N~_CY_CY__1 @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:C~_N~_CY_C^ @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @dihedral:C~_N~_OH_HO @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:C~_OS_CT_HC @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:F~_CF_CF_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dCF*_i* @atom:*_b*_a*_dF~*_i* @dihedral:F~_CT_CA_CA @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:F~_CT_CT_Cl @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* @dihedral:F~_CT_CT_F~ @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* @dihedral:F~_CT_CT_HC @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:F~_CT_CT_OH @atom:*_b*_a*_dF~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:H3_N3_CA_CA @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:H3_N3_CT_HC @atom:*_b*_a*_dH3*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HA_CA_C!_C! @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @dihedral:HA_CA_C!_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HA_CA_CA_Br @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dBr*_i* @dihedral:HA_CA_CA_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @dihedral:HA_CA_CA_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HA_CA_CA_Cl @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCl*_i* @dihedral:HA_CA_CA_F~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dF~*_i* @dihedral:HA_CA_CA_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:HA_CA_CA_I~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dI~*_i* @dihedral:HA_CA_CA_NT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @dihedral:HA_CA_CB_CA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HA_CA_CB_CB @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCB*_i* @dihedral:HA_CA_CU_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* @dihedral:HA_CM_C!_N~ @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @dihedral:HA_CP_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:HA_CP_SA_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @dihedral:HA_CS_CP_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* @dihedral:HA_CS_CS_CP @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @dihedral:HA_CS_CS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:HA_CS_CS_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* @dihedral:HA_CS_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* @dihedral:HA_CW_CS_CS @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:HA_CW_CV_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* @dihedral:HA_CW_CW_HA @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* @dihedral:HA_CW_NA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:HA_CW_NS_CT @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HA_CW_NS_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:HA_CW_OA_CW @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:HA_CW_SA_CR @atom:*_b*_a*_dHA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @dihedral:HC_C=_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_C=_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:HC_C=_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:HC_C=_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_C=_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_C=_N=_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC~*_i* @dihedral:HC_CM_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @dihedral:HC_CM_C=_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CM_C=_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_CM_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:HC_CM_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_CM_CM_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOH*_i* @dihedral:HC_CM_CM_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @dihedral:HC_CM_CP_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:HC_CM_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CM_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_CM_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @dihedral:HC_CM_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:HC_CM_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:HC_CM_C°_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HC_CM_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CO_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CO_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CO_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_C=_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC=*_i* @dihedral:HC_CT_C=_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HC_CT_C=_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dC|*_i* @dihedral:HC_CT_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_CM_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC=*_i* @dihedral:HC_CT_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HC_CT_CM_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_CM_C° @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dC°*_i* @dihedral:HC_CT_CO_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOS*_i* @dihedral:HC_CT_CT_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dBr*_i* @dihedral:HC_CT_CT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_CT_CK @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCK*_i* @dihedral:HC_CT_CT_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HC_CT_CT_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCO*_i* @dihedral:HC_CT_CT_CQ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCQ*_i* @dihedral:HC_CT_CT_CR @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCR*_i* @dihedral:HC_CT_CT_CS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCS*_i* @dihedral:HC_CT_CT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_CT_CU @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCU*_i* @dihedral:HC_CT_CT_CV @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @dihedral:HC_CT_CT_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @dihedral:HC_CT_CT_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:HC_CT_CT_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* @dihedral:HC_CT_CT_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @dihedral:HC_CT_CT_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:HC_CT_CT_C⟮ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC⟮*_i* @dihedral:HC_CT_CT_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dF~*_i* @dihedral:HC_CT_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_CT_CT_I~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dI~*_i* @dihedral:HC_CT_CT_N2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @dihedral:HC_CT_CT_N3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @dihedral:HC_CT_CT_NO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @dihedral:HC_CT_CT_NT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @dihedral:HC_CT_CT_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:HC_CT_CT_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:HC_CT_CT_P+ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @dihedral:HC_CT_CT_SH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @dihedral:HC_CT_CT_SY__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @dihedral:HC_CT_CT_SY__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @dihedral:HC_CT_CT_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @dihedral:HC_CT_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:HC_CT_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:HC_CT_CZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:HC_CT_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_C|_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @dihedral:HC_CT_C~_Br @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dBr*_i* @dihedral:HC_CT_C~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_C~_Cl @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCl*_i* @dihedral:HC_CT_C~_F~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dF~*_i* @dihedral:HC_CT_C~_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_CT_C~_NM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @dihedral:HC_CT_C~_N~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:HC_CT_C~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO2*_i* @dihedral:HC_CT_C~_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:HC_CT_C~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @dihedral:HC_CT_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:HC_CT_C~_S= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dS=*_i* @dihedral:HC_CT_N2_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_N2_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_CT_N3_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_N3_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_N3_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_CT_NO_ON @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNO*_i* @atom:*_b*_a*_dON*_i* @dihedral:HC_CT_NS_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:HC_CT_NT_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_NT_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_NT_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_CT_NZ_CZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:HC_CT_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_CT_N~_SY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @dihedral:HC_CT_OH_HO__3 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:HC_CT_OH_HO__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:HC_CT_OH_HO__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:HC_CT_OS_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_OS_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HC_CT_OS_CO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @dihedral:HC_CT_OS_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @dihedral:HC_CT_P+_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP+*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_P~_O2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dO2*_i* @dihedral:HC_CT_P~_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @dihedral:HC_CT_SH_HS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dHS*_i* @dihedral:HC_CT_SY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_SY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_SY_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @dihedral:HC_CT_SY_OY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOY*_i* @dihedral:HC_CT_Si_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_CT_Si_OH @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @dihedral:HC_CT_Si_OS @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @dihedral:HC_CT_Si_Si @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @dihedral:HC_CT_S~_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CT_S~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CT_S~_S~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dS~*_i* @dihedral:HC_CY_CA_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CY_CA_NC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:HC_CY_CM_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HC_CY_CM_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_CY_CW_NA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:HC_CY_CW_OA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:HC_CY_CY_CA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HC_CY_CY_CM @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HC_CY_CY_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CY_CY_CW @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCW*_i* @dihedral:HC_CY_CY_CY @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:HC_CY_CY_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_CY_C^_N^ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @dihedral:HC_CY_C^_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dO~*_i* @dihedral:HC_CY_C^_SA @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dSA*_i* @dihedral:HC_CY_N~_C~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:HC_CY_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_CZ_CZ_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_CZ_CZ_C| @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dCZ*_i* @atom:*_b*_a*_dC|*_i* @dihedral:HC_C|_CT_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_C|_C|_C= @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC=*_i* @dihedral:HC_C|_C|_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_C|_C|_HC @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dC|*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_C~_C~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_C~_C~_HC__2 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_C~_C~_HC__1 @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:HC_C~_C~_O~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:HC_C~_NC_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_C~_N~_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_C~_N~_H~ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:HC_C~_OH_HO @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:HC_C~_OS_CT @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HC_NC_NZ_NZ @atom:*_b*_a*_dHC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNZ*_i* @atom:*_b*_a*_dNZ*_i* @dihedral:HO_OH_CA_CA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:HO_OH_CA_NC @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNC*_i* @dihedral:HO_OH_CM_CM @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:HO_OH_CP_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @dihedral:HO_OH_CP_SA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:HO_OH_CT_CT @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:HO_OH_CW_CS @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:HO_OH_CW_NA @atom:*_b*_a*_dHO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:HS_SH_CP_SA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:HS_SH_CW_NA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:HS_SH_CW_OA @atom:*_b*_a*_dHS*_i* @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:H~_N2_CA_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:H~_N2_CA_N2 @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dN2*_i* @dihedral:H~_N2_CR_NA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @dihedral:H~_NA_CW_C! @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @dihedral:H~_NA_CW_CS @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:H~_NA_CW_HA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* @dihedral:H~_NT_CP_SA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @dihedral:H~_NT_CW_OA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:H~_NT_NT_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:H~_NT_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:H~_NT_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:H~_N~_CT_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:H~_N~_CT_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:H~_N~_C~_C~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:H~_N~_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:H~_N~_SY_CA @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCA*_i* @dihedral:H~_Si_OH_HO @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:H~_Si_OS_CT @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:H~_Si_Si_H~ @atom:*_b*_a*_dH~*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dH~*_i* @dihedral:LP_NB_CR_NA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @dihedral:LP_NB_CV_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @dihedral:LP_NB_NA_CW @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:LP_NC_CA_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:LP_NC_CA_HA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:LP_NC_CB_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCA*_i* @dihedral:LP_NC_NC_CA @atom:*_b*_a*_dLP*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @dihedral:N2_CA_CA_CA @atom:*_b*_a*_dN2*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCA*_i* @dihedral:N=_C=_CM_HC @atom:*_b*_a*_dN=*_i* @atom:*_b*_a*_dC=*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:NA_C!_CP_CS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @dihedral:NA_C!_CP_S~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* @dihedral:NA_C!_CR_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @dihedral:NA_C!_CR_NB @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @dihedral:NA_C!_CS_CP @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @dihedral:NA_C!_CW_NA @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:NA_C!_CW_NS @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @dihedral:NA_CR_C~_CR @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @dihedral:NA_CR_C~_O~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:NA_CW_CT_HC @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:NA_CW_CY_CY @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:NA_CW_NT_CT @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:NA_CW_NT_H~ @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:NB_CR_C~_CR @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCR*_i* @dihedral:NB_CR_C~_O~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:NB_CR_N3_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCA*_i* @dihedral:NB_CR_N3_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN3*_i* @atom:*_b*_a*_dCT*_i* @dihedral:NB_CR_NT_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:NB_CR_NT_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:NB_CR_N~_CA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:NB_CR_N~_CT @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:NB_CR_N~_H~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:NB_CU_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* @dihedral:NB_CU_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:NB_CU_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @dihedral:NB_CV_CT_C~ @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:NB_CV_CW_HA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* @dihedral:NB_CV_CW_OA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @dihedral:NB_CV_CW_SA @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dSA*_i* @dihedral:NC_C!_C!_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @dihedral:NC_C!_C!_NC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNC*_i* @dihedral:NC_C!_CA_HA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dHA*_i* @dihedral:NC_C!_CB_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCB*_i* @atom:*_b*_a*_dCS*_i* @dihedral:NC_C!_CP_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @dihedral:NC_C!_CP_S~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dS~*_i* @dihedral:NC_C!_CR_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNA*_i* @dihedral:NC_C!_CR_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @dihedral:NC_C!_CS_CP @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCP*_i* @dihedral:NC_C!_CS_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:NC_C!_CS_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCW*_i* @dihedral:NC_C!_CV_NB @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dNB*_i* @dihedral:NC_C!_CW_CS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @dihedral:NC_C!_CW_NA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @dihedral:NC_C!_CW_NS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNS*_i* @dihedral:NC_C!_CW_OS @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @dihedral:NC_C!_NX_CW @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNX*_i* @atom:*_b*_a*_dCW*_i* @dihedral:NC_C!_N~_CM @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* @dihedral:NC_C!_N~_C~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:NC_CA_CT_HC @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:NC_CA_NT_CT @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:NC_CA_NT_H~ @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:NC_CA_OS_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @dihedral:NC_C~_N~_CA @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:NE_CT_CT_CT @atom:*_b*_a*_dNE*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:NM_CT_CT_CT @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:NM_CT_CT_HC @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:NT_CT_CT_Cl @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCl*_i* @dihedral:NT_CT_CT_NT @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dNT*_i* @dihedral:NT_CT_CT_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:NT_CT_C~_OH @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:NT_CW_NA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:NT_CW_NA_H~ @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dH~*_i* @dihedral:NT_CW_OA_CW @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:N~_CT_CT_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:N~_CT_CT_CT__7 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_CT_CT_CT__6 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_CT_CT_CT__5 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_CT_CT_CT__4 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_CT_CT_CT__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_CT_CT_CT__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_CT_CT_CT__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_CT_CT_CV @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCV*_i* @dihedral:N~_CT_CT_CW @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCW*_i* @dihedral:N~_CT_CT_CX @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCX*_i* @dihedral:N~_CT_CT_C~__3 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:N~_CT_CT_C~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:N~_CT_CT_C~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:N~_CT_CT_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:N~_CT_CT_OH @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:N~_CT_C~_N~__2 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:N~_CT_C~_N~__1 @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @dihedral:N~_CT_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:N~_C~_C~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_C~_C~_HC @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:N~_C~_C~_O~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:N~_C~_NC_CA @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCA*_i* @dihedral:N~_C~_NC_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_C~_NC_CZ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dCZ*_i* @dihedral:N~_C~_NC_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNC*_i* @atom:*_b*_a*_dH~*_i* @dihedral:N~_C~_N~_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:N~_C~_N~_C~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @dihedral:N~_C~_N~_H~ @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:N~_C~_OH_HO @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:N~_C~_OS_CT @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O2_P~_OS_CT__2 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O2_P~_OS_CT__1 @atom:*_b*_a*_dO2*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OA_CR_NB_CU @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @dihedral:OA_CR_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:OA_CR_N~_H~__2 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:OA_CR_N~_H~__1 @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:OA_CW_CS_CS @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:OA_CW_CS_HA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* @dihedral:OA_CW_CT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OA_CW_C~_CW @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCW*_i* @dihedral:OA_CW_C~_O~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:OA_CW_NT_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OA_CW_N~_CA @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:OA_CW_N~_H~ @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:OA_CW_OH_HO @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:OA_CW_OS_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OA_CW_S~_CT @atom:*_b*_a*_dOA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OH_CT_CT_OH__3 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:OH_CT_CT_OH__2 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:OH_CT_CT_OH__1 @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOH*_i* @dihedral:OH_CT_CT_OS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:OH_CW_CS_CS @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:OH_CW_CS_HA @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* @dihedral:OH_CW_NA_CW @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:OH_C~_N~_CT @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OH_C~_N~_H~ @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:OH_P~_OH_HO @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:OS_CO_OH_HO @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCO*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:OS_CP_CS_CS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:OS_CP_SA_CP @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @dihedral:OS_CT_CT_OS @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dOS*_i* @dihedral:OS_CW_C!_NA @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dC!*_i* @atom:*_b*_a*_dNA*_i* @dihedral:OS_CW_CT_C~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dC~*_i* @dihedral:OS_C~_N~_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OS_C~_N~_H~ @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:OS_C~_OS_CT @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:OS_Si_OS_Si @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @dihedral:OY_SY_CM_CM @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @dihedral:OY_SY_CM_HC @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:OY_SY_OH_HO @atom:*_b*_a*_dOY*_i* @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:O~_C^_N^_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCA*_i* @dihedral:O~_C^_N^_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O~_C^_N^_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dCY*_i* @dihedral:O~_C^_N^_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC^*_i* @atom:*_b*_a*_dN^*_i* @atom:*_b*_a*_dH~*_i* @dihedral:O~_C~_C~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O~_C~_C~_HC @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dHC*_i* @dihedral:O~_C~_C~_O~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dO~*_i* @dihedral:O~_C~_NM_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dNM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O~_C~_N~_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:O~_C~_N~_CM @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* @dihedral:O~_C~_N~_CT @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O~_C~_N~_CY @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCY*_i* @dihedral:O~_C~_N~_H~ @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:O~_C~_N~_OH @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dOH*_i* @dihedral:O~_C~_OH_HO__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:O~_C~_OH_HO__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:O~_C~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @dihedral:O~_C~_OS_CT__2 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O~_C~_OS_CT__1 @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:O~_P~_OH_HO @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:O~_P~_OS_CA @atom:*_b*_a*_dO~*_i* @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCA*_i* @dihedral:P~_OS_CT_HC @atom:*_b*_a*_dP~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:S=_C~_N~_CA @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:S=_C~_N~_CM @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCM*_i* @dihedral:S=_C~_N~_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCT*_i* @dihedral:S=_C~_N~_H~ @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:S=_C~_OH_HO @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOH*_i* @atom:*_b*_a*_dHO*_i* @dihedral:S=_C~_OS_CT @atom:*_b*_a*_dS=*_i* @atom:*_b*_a*_dC~*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dCT*_i* @dihedral:SA_CP_CP_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dHA*_i* @dihedral:SA_CP_CS_CS @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:SA_CP_CS_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* @dihedral:SA_CP_CT_CT @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @dihedral:SA_CP_CT_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:SA_CP_CY_CY @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dCY*_i* @dihedral:SA_CP_CY_HC @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dCY*_i* @atom:*_b*_a*_dHC*_i* @dihedral:SA_CR_NB_CU @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCU*_i* @dihedral:SA_CR_NB_CV @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNB*_i* @atom:*_b*_a*_dCV*_i* @dihedral:SA_CR_NT_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dCA*_i* @dihedral:SA_CR_NT_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dNT*_i* @atom:*_b*_a*_dH~*_i* @dihedral:SA_CR_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:SA_CR_N~_H~__2 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:SA_CR_N~_H~__1 @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCR*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:SA_CW_CU_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCU*_i* @atom:*_b*_a*_dHA*_i* @dihedral:SA_CW_CV_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCV*_i* @atom:*_b*_a*_dHA*_i* @dihedral:SA_CW_CW_HA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dHA*_i* @dihedral:SA_CW_N~_CA @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dCA*_i* @dihedral:SA_CW_N~_H~ @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dN~*_i* @atom:*_b*_a*_dH~*_i* @dihedral:SH_CW_CS_CS @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:SH_CW_CS_HA @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* @dihedral:SH_CW_NA_CW @atom:*_b*_a*_dSH*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* @dihedral:SY_CM_CM_CT @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCT*_i* @dihedral:SY_CM_CM_HC @atom:*_b*_a*_dSY*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dCM*_i* @atom:*_b*_a*_dHC*_i* @dihedral:Si_CT_CT_HC @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dHC*_i* @dihedral:Si_CT_CT_Si @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dCT*_i* @atom:*_b*_a*_dSi*_i* @dihedral:Si_OS_Si_CT @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dOS*_i* @atom:*_b*_a*_dSi*_i* @atom:*_b*_a*_dCT*_i* @dihedral:S~_CP_SA_CP @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCP*_i* @atom:*_b*_a*_dSA*_i* @atom:*_b*_a*_dCP*_i* @dihedral:S~_CW_CS_CS @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dCS*_i* @dihedral:S~_CW_CS_HA @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dCS*_i* @atom:*_b*_a*_dHA*_i* @dihedral:S~_CW_NA_CW @atom:*_b*_a*_dS~*_i* @atom:*_b*_a*_dCW*_i* @atom:*_b*_a*_dNA*_i* @atom:*_b*_a*_dCW*_i* } # (end of dihedrals by type) # ---------- Improper Interactions: ---------- # https://docs.lammps.org/dihedral_opls.html # https://docs.lammps.org/improper_cvff.html # https://docs.lammps.org/improper_harmonic.html # Syntax: # improper_coeff ImproperTypeName parameters write_once("In Settings") { improper_coeff @improper:CA_€€_€€_€€ 2.5000 -1 2 # improper torsion 9/08 was 2.2 improper_coeff @improper:CM_€€_€€_€€ 15.0000 -1 2 # improper torsion improper_coeff @improper:N~_€€_€€_€€ 2.5000 -1 2 # improper torsion 9/08 was 2.0 improper_coeff @improper:C~_O~_€€_€€ 10.5000 -1 2 # improper torsion # UNTRUSTED: improper_coeff @improper:CT_CM_CM_CT -4.0000 -1 2 # allenes improper # UNTRUSTED: improper_coeff @improper:CT_CM_CM_HC -4.0000 -1 2 # allenes improper # UNTRUSTED: improper_coeff @improper:HC_CM_CM_CT -4.0000 -1 2 # allenes improper # UNTRUSTED: improper_coeff @improper:HC_CM_CM_HC -4.0000 -1 2 # allenes improper } # (end of improper_coeffs) write_once("Data Impropers By Type (cenIsortJKL.py)") { @improper:CA_€€_€€_€€ @atom:*_b*_a*_d*_iCA* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* @improper:CM_€€_€€_€€ @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* @improper:N~_€€_€€_€€ @atom:*_b*_a*_d*_iN~* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* @improper:C~_O~_€€_€€ @atom:*_b*_a*_d*_iC~* @atom:*_b*_a*_d*_iO~* @atom:*_b*_a*_d*_i??* @atom:*_b*_a*_d*_i??* # UNTRUSTED: @improper:CT_CM_CM_CT @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* # UNTRUSTED: @improper:CT_CM_CM_HC @atom:*_b*_a*_d*_iCT* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* # UNTRUSTED: @improper:HC_CM_CM_CT @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCT* # UNTRUSTED: @improper:HC_CM_CM_HC @atom:*_b*_a*_d*_iHC* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iCM* @atom:*_b*_a*_d*_iHC* } # (end of impropers by type) # LAMMPS supports many different kinds of bonded and non-bonded # interactions which can be selected at run time. Eventually # we must inform LAMMPS which of them we will need. We specify # this in the "In Init" section: write_once("In Init") { units real atom_style full bond_style harmonic angle_style harmonic dihedral_style opls improper_style cvff #("harmonic" also works but coeffs should be 2x larger) # NOTE: in the original oplsaa2008.lt file the pair style was # lj/cut/coul/long 11.0 11.0 # but with an accompanying note stating that OPLSAA/M (2015) # uses a different pair style, the one used here # (as I trusted the original author) pair_style lj/charmm/coul/long 9.0 11.0 pair_modify mix geometric special_bonds lj/coul 0.0 0.0 0.5 kspace_style pppm 0.0001 } #end of init parameters } moltemplate-2.22.4/moltemplate/force_fields/oplsaa2024_original_format/000077500000000000000000000000001505070741300261205ustar00rootroot00000000000000Jorgensen_et_al-2024-The_Journal_of_Physical_Chemistry_B.sup-2.par000066400000000000000000007344371505070741300422370ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/oplsaa2024_original_format OPLS All-Atom Parameters for Organic Molecules, Ions, Peptides & Nucleic Acids: Oct 1, 2023 TYP AN AT CHARGE SIGMA EPSILON 1 01 H 0.000 2.460 0.030 Types 1-18, 35, 53 give generic L-J 2 02 He 0.000 2.556 0.020 parameters for QM/MM calculations. 3 03 Li 0.000 2.126 0.018 LJ params for H on heteroatom are set 4 04 Be 0.000 3.25 0.05 to zero by BOSS. 5 05 B 0.000 3.60 0.05 6 06 C 0.000 3.550 0.068 7 07 N 0.000 3.250 0.170 8 08 O 0.000 3.000 0.170 9 09 F 0.000 2.900 0.060 10 10 Ne 0.000 2.780 0.069 11 11 Na 0.000 3.330 0.003 12 12 Mg 0.000 3.40 0.05 13 13 Al 0.000 4.05 0.10 14 14 Si 0.000 4.00 0.10 15 15 P 0.000 3.740 0.200 16 16 S 0.000 3.600 0.355 17 17 Cl 0.000 3.400 0.300 18 18 Ar 0.000 3.401 0.234 20 10 Ne 0.000 2.0 0.100 2-A probe 35 35 Br 0.000 3.470 0.470 53 53 I 0.000 3.55 0.58 # # This file contains the non-bonded and torsional parameters that have been # published for the OPLS-AA force field and other unpublished parameters. # W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, # J. Am. Chem. Soc. 118, 11225-11236 (1996). # # New Alkane Parameters - OPLS/2020 - also see 711-716 # Ghahremanpour, M.; Tirado-Rives, J.; Jorgensen, W. L. # J. Phys. Chem. B 2022, 126, 5896-5907. 54 06 CT -0.180 3.550 0.066 n-CH3 all-atom C: alkanes 55 06 CT -0.180 3.400 0.072 iso-CH3 all-atom C: alkanes 56 06 CT -0.180 3.340 0.070 neo-CH3 all-atom C: alkanes 57 06 CT -0.120 3.510 0.066 CH2 all-atom C: alkanes 58 06 CT -0.060 3.500 0.066 CH all-atom C: alkanes 59 06 CT 0.00 3.500 0.066 C all-atom C: alkanes 60 01 HC 0.060 2.480 0.026 H all-atom H: alkanes 61 06 CT -0.065 3.550 0.066 all-atom C: CH3, toluene 62 06 CT -0.005 3.510 0.066 all-atom C: CH2, ethyl benzene 63 06 CT 0.055 3.500 0.066 all-atom C: CH, i-propyl benzene 64 06 CT 0.115 3.500 0.066 all-atom C: C, t-butyl benzene # Types 66-134 include UA parameters for # stored solvent models for BOSS and # should not be removed. 66 06 C4 0.0 3.730 0.294 CH4 66-77: JACS,106,6638 (1984) 67 06 C3 0.0 3.775 0.207 CH3 (C1) ETHANE 68 06 C3 0.0 3.905 0.175 CH3 (C2) N-ALKANES 69 06 C3 0.0 3.910 0.160 CH3 (C3) ISOBUTANE 70 06 C3 0.0 3.960 0.145 CH3 (C4) NEOPENTANE 71 06 C2 0.0 3.905 0.118 CH2 (SP3) ALKANES 72 06 C9 0.0 3.850 0.140 CH2 (SP2) 1-ALKENES 73 06 CH 0.0 3.850 0.080 CH (SP3) ISOBUTANE 74 06 C8 0.0 3.800 0.115 CH (SP2) 2-ALKENES 75 06 CD 0.0 3.750 0.110 CH (AROM) BENZENOID united atom 76 06 CT 0.0 3.800 0.050 C (SP3) NEOPENTANE 77 06 C7 0.0 3.750 0.105 C (SP2) ISOBUTENE 78 08 OH -0.700 3.070 0.170 O ALCOHOLS JPC,90,1276 (1986) 79 01 HO 0.435 0.0 0.0 H(O) ALCOHOLS " 80 06 C3 0.265 3.775 0.207 CH3 IN METHANOL " 81 06 C2 0.265 3.905 0.118 CH2 IN ETHANOL " 82 16 SH -0.470 3.700 0.250 S IN H2S JPC,90,6379 (1986) 83 16 SH -0.450 3.550 0.250 S IN RSH " 84 16 S -0.470 3.550 0.250 S IN RSR " 85 16 S -0.300 3.550 0.250 S IN RSSR " 86 01 HS 0.235 0.0 0.0 H IN H2S " 87 01 HS 0.270 0.0 0.0 H(S) IN RSH " 88 06 C3 0.180 3.775 0.207 CH3 IN CH3SH " 89 06 C2 0.180 3.905 0.118 CH2 IN CH3CH2SH " 90 06 C3 0.235 3.800 0.170 CH3 IN CH3SR " 91 06 C2 0.235 3.800 0.118 CH2 IN RCH2SR " 92 06 C3 0.300 3.800 0.170 CH3 IN CH3SSR " 93 06 C2 0.300 3.800 0.118 CH2 IN RCH2SSR " 94 07 NZ -0.430 3.200 0.170 N IN CH3CN Mol.Phys.,63,547 (1988) 95 06 CZ 0.280 3.650 0.150 C IN CH3CN " 96 06 C3 0.150 3.775 0.207 CH3 IN CH3CN united atom " 97 08 OW 0.0 3.12 0.16 O TIP5P Water 98 01 HW 0.241 0.0 0.0 H TIP5P Water 99 02 LP -0.241 0.0 0.0 M TIP5P Water 100 99 DM 0.0 0.0 0.0 DUMMY ATOM 101 02 He 0.000 2.556 0.020 Helium - " " 102 10 Ne 0.0 2.780 0.069 Neon - Hirschfelder (Wiley,1954) 103 18 Ar 0.000 3.401 0.2339 Ar - Verlet & Weis, 104 36 Kr 0.000 3.624 0.3170 Kr - Mol.Phys.,24,1013 (1972) 105 54 Xe 0.000 3.935 0.4330 Xe - " 106 06 CH 0.265 3.850 0.080 CH (SP3) ISOPROPANOL 107 06 CT 0.265 3.800 0.050 C (SP3) T-BUTANOL 108 08 OS -0.50 3.000 0.170 ETHER O JCC,11,958 (1990) UA 109 06 C3 0.25 3.800 0.170 ETHER CH3 (-O) " 110 06 C2 0.25 3.800 0.118 ETHER CH2 (-O) " 111 08 OW -0.834 3.15061 0.1521 O TIP3P Water JCP,79,926 (1983) 112 01 HW 0.417 0.0 0.0 H TIP3P Water " 113 08 OW 0.0 3.15365 0.1550 O TIP4P Water " 114 01 HW 0.520 0.0 0.0 H TIP4P Water " 115 02 LP -1.040 0.0 0.0 M TIP4P Water " 116 08 OW -0.822 3.1760 0.1500 O TIP3F Water flexible model, 117 01 HW 0.411 0.0 0.0 H TIP3F Water unpublished 118 06 C2 0.500 3.800 0.118 CH2 Methylenechloride C-Cl=1.772 119 17 Cl -0.250 3.400 0.300 Cl Methylenechloride ClCCl = 111.8 120 06 CH 0.420 3.800 0.080 CH Chloroform JPC,94,1683 (1990) 121 17 Cl -0.140 3.470 0.300 Cl Chloroform C-Cl=1.758 ClCCl = 111.3 122 06 CT 0.248 3.800 0.050 C CCl4 123 17 Cl -0.062 3.470 0.266 Cl CCl4 124 16 SZ 0.139 3.56 0.395 DMSO UA unpublished 125 08 OY -0.459 2.93 0.280 DMSO 126 06 C3 0.160 3.81 0.160 DMSO 127 07 NT -1.020 3.42 0.170 Ammonia - OPLS-AA 128 01 H 0.340 0.0 0.0 Ammonia 129 08 O -0.500 2.960 0.210 O in DMF - united atom 130 07 N -0.570 3.250 0.170 N in DMF - united atom 131 06 C 0.500 3.800 0.115 C in C=O for UA formamide, DMF. 132 06 C3 0.285 3.80 0.170 CH3 in HCON(CH3)2 DMF 133 08 OW -0.820 3.16557 0.1554 O SPC Water 134 01 HW 0.410 0.0 0.0 H SPC Water # ALL-ATOM PARAMETERS below here # 135 - 140 are old OPLS-AA alkane parameters 135 06 CT -0.18 3.500 0.066 CH3 all-atom C: alkanes 136 06 CT -0.12 3.500 0.066 CH2 all-atom C: alkanes 137 06 CT -0.06 3.500 0.066 CH all-atom C: alkanes 138 06 CT -0.24 3.570 0.060 CH4 all-atom C: methane mod 1/2020 139 06 CT 0.00 3.500 0.066 C all-atom C: alkanes 140 01 HC 0.06 2.500 0.030 H all-atom H: alkanes 141 06 CM 0.000 3.550 0.076 alkene C (R2-C=) all atom 142 06 CM -0.115 3.550 0.076 alkene C (RH-C=) all atom 143 06 CM -0.230 3.550 0.076 alkene C (H2-C=) all atom 144 01 HC 0.115 2.420 0.030 alkene H (H-C=) all atom # 145 06 CA -0.115 3.550 0.070 Benzene C - 12 site JACS,112,4768-90 145 06 CA -0.115 3.550 0.068 Benzene C - 12 site OPLS/2020 146 01 HA 0.115 2.420 0.030 Benzene H - 12 site " 147 06 CB 0.000 3.550 0.068 Naphthalene fusion C (C9) 148 06 CT -0.065 3.500 0.066 all-atom C: CH3, toluene 149 06 CT -0.005 3.500 0.066 all-atom C: CH2, ethyl benzene 150 06 C= -0.115 3.550 0.076 diene =CH-CH=; see 178 also 151 17 Cl -0.200 3.400 0.300 Cl in alkyl chlorides JPCB 16264 (2004) 152 06 CT -0.006 3.500 0.066 RCH2Cl " " 153 01 HC 0.103 2.500 0.030 H in RCH2Cl 154 08 OH -0.683 3.120 0.170 all-atom O: mono alcohols 155 01 HO 0.418 0.0 0.0 all-atom H(O): mono alcohols 156 01 HC 0.040 2.500 0.030 all-atom H(C): methanol 157 06 CT 0.145 3.500 0.066 all-atom C: CH3 & CH2, prim. alcohols 158 06 CT 0.205 3.500 0.066 all-atom C: CH, sec. alcohols 159 06 CT 0.232 3.500 0.066 all-atom C: C, tert. alcohols OPLS/2020 160 08 OH -0.650 3.150 0.170 all-atom O: mono tert. alcohols OPLS/2020 161 162 163 164 165 06 CA 0.000 3.550 0.068 Cipso in styrene 166 06 CA 0.100 3.550 0.068 C(OH) phenol Use with all 167 08 OH -0.530 3.070 0.170 O phenol atom C, H 168 01 HO 0.430 0.0 0.0 H phenol 145 & 146 169 08 OH -0.700 3.070 0.170 O: diols 170 01 HO 0.435 0.0 0.0 H(O): diols 171 08 OH -0.730 3.070 0.170 O: triols 172 01 HO 0.465 0.0 0.0 H(O): triols 173 06 CT 0.145 3.510 0.066 C(H2OH): diols, triols 174 06 CT 0.205 3.500 0.066 C(HROH): " 175 06 CT 0.265 3.500 0.066 C(R2OH): " 176 01 HC 0.060 2.480 0.026 H(CXOH): " OPLS/2020 177 08 OS -0.170 2.900 0.140 diphenyl ether OPLS/2020 178 06 C= 0.000 3.550 0.076 diene =CR-RC=; see 150 also 179 08 OS -0.285 2.900 0.140 O: anisole OPLS/2020 180 08 OS -0.400 2.900 0.120 O: dialkyl ether OPLS/2020 181 06 CT 0.110 3.500 0.066 C(H3OR): methyl ether 182 06 CT 0.140 3.500 0.066 C(H2OR): ethyl ether 183 06 CT 0.170 3.500 0.066 C(HOR): i-Pr ether 184 06 CT 0.200 3.500 0.066 C(OR): t-Bu ether 185 01 HC 0.030 2.480 0.026 H(COR): alpha H ether OPLS/2020 see 794 186 08 OS -0.330 2.900 0.140 O: acetal/hemiacetal ether O OPLS/2020 187 08 OH -0.700 3.070 0.170 O(H): hemiacetal 188 01 HO 0.435 0.0 0.0 H(O): hemiacetal 189 06 CO 0.060 3.500 0.066 C(H2O2): acetal OCH2O 190 01 HC 0.100 2.500 0.030 H(CHO2): acetal OCH2O 191 06 CO 0.195 3.500 0.066 C(H2O2): hemiacetal OCH2OH 192 01 HC 0.100 2.500 0.030 H(CHO2): hemiacetal OCH2OH 193 06 CO 0.160 3.500 0.066 C(HCO2): acetal OCHRO 194 01 HC 0.100 2.500 0.030 H(CHO2): acetal OCHRO 195 06 CO 0.295 3.500 0.066 C(HCO2): hemiacetal OCHROH 196 01 HC 0.100 2.500 0.030 H(C2O2): hemiacetal OCHROH 197 06 CO 0.260 3.500 0.066 C(C2O2): acetal OCRRO 198 06 CO 0.395 3.500 0.066 C(C2O2): hemiacetal OCRROH 199 06 CA 0.085 3.550 0.068 C(OMe) anisole OPLS/2020 200 16 SH -0.335 3.600 0.425 all-atom S: OPLS-AA/L (JPC B 2001, 105, 6474) 201 16 SH -0.470 3.700 0.250 S IN H2S JPC,90,6379 (1986) 202 16 S -0.335 3.600 0.355 all-atom S: sulfides OPLS-AA/L 203 16 S -0.2175 3.600 0.355 all-atom S: disulfides OPLS-AA/L 204 01 HS 0.155 0.0 0.0 all-atom H(S): thiols (mod 11/99) 205 01 HS 0.235 0.0 0.0 H IN H2S JPC,90,6379 (1986) 206 06 CT 0.060 3.500 0.066 all-atom C: CH2, thiols 207 06 CT 0.120 3.500 0.066 all-atom C: CH, thiols 208 06 CT 0.180 3.500 0.066 all-atom C: C, thiols 209 06 CT -0.0125 3.500 0.066 all-atom C: CH3, sulfides OPLS-AA/L 210 06 CT 0.0475 3.500 0.066 all-atom C: CH2, sulfides OPLS-AA/L 211 06 CT 0.1175 3.500 0.066 all-atom C: CH, sulfides OPLS-AA/L 212 06 CT 0.1675 3.500 0.066 all-atom C: C, sulfides OPLS-AA/L 213 06 CT 0.0375 3.500 0.066 all-atom C: CH3, disulfides 214 06 CT 0.0975 3.500 0.066 all-atom C: CH2, disulfides 215 06 CT 0.1575 3.500 0.066 all-atom C: CH, disulfides 216 06 CT 0.2175 3.500 0.066 all-atom C: C, disulfides 217 06 CT 0.000 3.500 0.066 all-atom C: CH3, methanethiol 218 06 CT 0.200 3.500 0.066 C in CH2OH - benzyl alcohols 219 06 CT 0.260 3.500 0.066 C in CHROH - benzyl alcohols 220 06 CT 0.320 3.500 0.066 C in CR2OH - benzyl alcohols 221 06 CA -0.055 3.550 0.068 C(CH2OH) - benzyl alcohols, nitriles 222 16 S -0.320 3.600 0.355 S in thioanisoles OPLS-AA/L 223 06 CT 0.080 3.500 0.066 C in RCH2NH2 and Gly CA (See 900 for amines) 224 06 CT 0.140 3.500 0.066 C in R2CHNH2 and Ala CA 225 06 CT 0.200 3.500 0.066 C in R3CNH2 and Aib CA 226 17 Cl -0.120 3.400 0.300 chloroalkene Cl (ClH-C=) - see also 398 227 06 CM 0.005 3.550 0.076 chloroalkene C (ClH-C=) 228 06 CA 0.1025 3.550 0.068 C(SMe) thioanisole 229 06 CT 0.140 3.500 0.066 C on N: secondary N-CHR2 amide 230 06 CT 0.200 3.500 0.066 C on N: secondary N-CR3 amide 231 06 C 0.700 3.750 0.105 C: C=O in benzophenone 232 06 C 0.565 3.750 0.105 C: C=O in benzaldehyde 233 06 C 0.585 3.750 0.105 C: C=O in acetophenone 234 06 C 0.615 3.750 0.105 C: C=O in benzamide 235 06 C 0.500 3.750 0.105 C: C=O in amide. Acyl R in amides 236 08 O -0.500 2.960 0.210 O: C=O in amide. is neutral - use 237 07 N -0.760 3.250 0.170 N: primary amide. alkane parameters. 238 07 N -0.500 3.250 0.170 N: secondary amide 279 for formyl H. 239 07 N -0.140 3.250 0.170 N: tertiary amide NEW TERT AMIDE PARAMETERS: 240 01 H 0.380 0.0 0.0 H on N: primary amide see 1035-1045 241 01 H 0.300 0.0 0.0 H on N: secondary amide 242 06 CT 0.020 3.500 0.066 C on N: secondary N-Me amide 243 06 CT -0.110 3.500 0.066 C on N: tertiary N-Me amide 244 06 CT 0.080 3.500 0.066 C on N: secondary N-CH2R amide 245 06 CT -0.050 3.500 0.066 C on N: tertiary N-CH2R amide (Pro Cdelta) 246 06 CT 0.010 3.500 0.066 C on N: tertiary N-CHR2 amide (Pro Calpha) 247 06 C 0.142 3.750 0.105 C in O=C(NH2)2 Urea 248 08 O -0.390 2.960 0.210 O in O=C(NH2)2 Urea Isr. J. Chem 249 07 N -0.542 3.250 0.170 N in O=C(NH2)2 Urea 33, 323 (93) 250 01 H 0.333 0.0 0.0 H in O=C(NH2)2 Urea 251 07 N -0.490 3.250 0.170 N in imide 252 06 C 0.420 3.750 0.105 C(=O) in imide 253 08 O -0.420 2.960 0.210 O in imide 254 01 H 0.370 0.000 0.000 H(N) in imide 255 01 HC 0.060 2.500 0.020 H(C) in formimide 256 06 CT -0.120 3.500 0.066 C in CH3 imide 257 06 CT -0.060 3.500 0.066 C in RCH2 imide 258 06 CT 0.000 3.500 0.066 C in R2CH imide 259 06 CT 0.060 3.500 0.066 C in R3C imide 260 06 CA 0.035 3.550 0.068 C(CN) benzonitrile cyano 261 06 CZ 0.395 3.650 0.150 C(N) benzonitrile 262 07 NZ -0.430 3.200 0.170 N benzonitrile 263 06 CA 0.180 3.550 0.068 C(Cl) chlorobenzene 264 17 Cl -0.180 3.400 0.300 Cl chlorobenzene 265 07 N -0.385 3.250 0.170 N: N-phenylacetamide 266 06 CA 0.085 3.550 0.068 ipso C in N-phenylacetamide 267 06 C 0.520 3.750 0.105 Co in CCOOH carboxylic acid 268 08 OH -0.530 3.000 0.170 Oh in CCOOH R in RCOOH is 269 08 O -0.440 2.960 0.210 Oc in CCOOH neutral; use 135-140 270 01 HO 0.450 0.0 0.0 H in CCOOH 271 06 C 0.700 3.750 0.105 C in COO- carboxylate 272 08 O2 -0.800 2.960 0.210 O: O in COO- carboxylate 273 06 CT -0.280 3.500 0.066 C: CH3, carboxylate ion 274 06 CT -0.220 3.500 0.066 C: CH2, carboxylate ion 275 06 CT -0.160 3.500 0.066 C: CH, carboxylate ion 276 06 CT -0.100 3.500 0.066 C: C, carboxylate ion 277 06 C 0.450 3.750 0.105 AA C: aldehyde & acyl halide - for C-alpha use 278 08 O -0.450 2.960 0.210 AA O: aldehyde & acyl halide - 135-139 279 01 HC 0.000 2.420 0.030 AA H-alpha in aldehyde & formamide 280 06 C 0.470 3.750 0.105 AA C: ketone - for C-alpha use 281 08 O -0.470 2.960 0.210 AA O: ketone - 135-139 282 01 HC 0.060 2.420 0.015 AA H on C-alpha in ketone & aldehyde & acyl halide 283 06 CT 0.040 3.500 0.066 AA C-alpha on C-terminal ALA 284 06 CT -0.020 3.500 0.066 AA C-alpha on C-terminal GLY 285 06 CT -0.090 3.500 0.066 AA C-alpha on C-terminal PRO 286 07 N3 -0.40 3.480 0.290 N (NH4+) JPC,90,2174 (1986) N3 sigma and eps changed 5/ 287 07 N3 -0.30 3.480 0.290 N (RNH3+) " 288 07 N3 0.00 3.480 0.290 N (R4N+) " Ammonium Ions 289 01 H3 0.35 0.0 0.0 H (NH4+) " see also 940-945, 290 01 H3 0.33 0.0 0.0 H (RNH3+) " 1120-1130, 309-310 291 06 CT 0.130 3.500 0.066 C in CH3NH3+ 292 06 CT 0.190 3.500 0.066 C in RCH2NH3+ & CA in N-term Gly 293 06 CT 0.250 3.500 0.066 C in R2CHNH3+ & CA in N-term Ala, etc. 294 06 CT 0.310 3.500 0.066 C in R3CNH3+ 295 06 CT 0.230 3.500 0.066 AA:C-alpha in N-term PRO 296 06 CT 0.170 3.500 0.066 AA:C-delta in N-term PRO 297 06 CT 0.110 3.500 0.066 CT in CH3NH2+R 298 06 CT 0.090 3.500 0.066 AA C-alpha in Gly zwitterion 299 06 CT 0.150 3.500 0.066 AA C-alpha in Ala zwitterion 300 07 N2 -0.800 3.250 0.170 N: guanidinium NH2 301 01 H3 0.460 0.0 0.0 H: guanidinium NH2 302 06 CA 0.640 3.550 0.050 C: guanidinium C+ 303 07 N2 -0.700 3.250 0.170 N: guanidinium NHR 304 01 H3 0.440 0.0 0.0 H: guanidinium NHR 305 06 CT 0.200 3.500 0.066 C: CH3, methylguanidinium 306 06 CT -0.110 3.500 0.066 C: CH3, ethylguanidinium 307 06 CT 0.190 3.500 0.066 C: CH2(D), ARG, ethylguanidinium 308 06 CT -0.050 3.500 0.066 C: CH2(G), ARG 309 07 N3 -0.20 3.480 0.290 N (R2NH2+) 310 01 H3 0.31 0.0 0.0 H (R2NH2+) 311 07 NC -0.46 3.25 0.17 DAP N1 Diamino- 312 06 CA 0.36 3.50 0.08 DAP C2 pyridine 313 07 N2 -0.85 3.25 0.17 DAP N-amine 314 01 H 0.37 0.0 0.0 DAP H-amine 315 06 CA -0.15 3.50 0.08 DAP C3 316 01 HA 0.10 2.50 0.05 DAP H3 317 06 CA -0.04 3.50 0.08 DAP C4 318 01 HA 0.10 2.50 0.05 DAP H4 319 07 NA -0.60 3.25 0.17 Uracil N1 -use 938 for nucleoside 320 06 C 0.50 3.75 0.105 Uracil C2 321 07 NA -0.51 3.25 0.17 Uracil N3 322 06 C 0.45 3.75 0.105 Uracil C4 323 06 CM -0.07 3.50 0.08 Uracil C5 324 06 CM 0.08 3.50 0.08 Uracil C6 325 01 H 0.41 0.0 0.0 Uracil H-N1 326 08 O -0.40 2.96 0.210 Uracil O-C2 327 01 H 0.36 0.0 0.0 Uracil H-N3 328 08 O -0.42 2.96 0.210 Uracil O-C4 329 01 HC 0.10 2.50 0.05 Uracil H-C5 330 01 HC 0.10 2.50 0.05 Uracil H-C6 Thymine 331 06 CT -0.14 3.50 0.08 Thymine C-C5 332 01 HC 0.08 2.50 0.05 Thymine H-CC5 333 07 NA -0.56 3.25 0.17 Cytosine N1 -use 937 for nucleoside 334 06 C 0.55 3.75 0.105 Cytosine C2 335 07 NC -0.54 3.25 0.17 Cytosine N3 336 06 CA 0.46 3.50 0.08 Cytosine C4 Nucleotide base 337 06 CM -0.06 3.50 0.08 Cytosine C5 parameters: 338 06 CM 0.10 3.50 0.08 Cytosine C6 JACS,113,2810(1991) 339 01 H 0.38 0.0 0.0 Cytosine H-N1 340 08 O -0.48 2.96 0.21 Cytosine O-C2 341 07 N2 -0.79 3.25 0.17 Cytosine N-C4 342 01 H 0.385 0.0 0.0 Cytosine H-NC4/N3 343 01 H 0.355 0.0 0.0 Cytosine H-NC4/C5 344 01 HC 0.10 2.50 0.05 Cytosine H-C5 345 01 HA 0.10 2.50 0.05 Cytosine H-C6 346 07 NC -0.53 3.25 0.17 Adenine N1 347 06 CQ 0.22 3.50 0.08 Adenine C2 348 07 NC -0.55 3.25 0.17 Adenine N3 349 06 CB 0.38 3.50 0.08 Adenine C4 350 06 CB 0.15 3.50 0.08 Adenine C5 351 06 CA 0.44 3.50 0.08 Adenine C6 352 07 NB -0.49 3.25 0.17 Adenine N7 Guanine 353 06 CR 0.20 3.50 0.08 Adenine C8 Guanine 354 07 NA -0.50 3.25 0.17 Adenine N9 Guanine -use 936 for 355 01 HA 0.20 2.50 0.05 Adenine H-C2 nucleoside 356 07 N2 -0.81 3.25 0.17 Adenine N-C6 357 01 H 0.385 0.0 0.0 Adenine H-NC6/N1 358 01 H 0.355 0.0 0.0 Adenine H-NC6/C5 359 01 HA 0.20 2.50 0.05 Adenine H-C8 Guanine 360 01 H 0.35 0.0 0.0 Adenine H-N9 Guanine 361 07 NA -0.56 3.25 0.17 Guanine N1 362 06 CA 0.46 3.50 0.08 Guanine C2 363 07 NC -0.51 3.25 0.17 Guanine N3 364 06 CB 0.34 3.50 0.08 Guanine C4 365 06 CB 0.12 3.50 0.08 Guanine C5 366 06 C 0.52 3.75 0.105 Guanine C6 367 01 H 0.38 0.0 0.0 Guanine H-N1 368 07 N2 -0.80 3.25 0.17 Guanine N-C2 369 01 H 0.40 0.0 0.0 Guanine H-NC2 370 08 O -0.51 2.96 0.21 Guanine O-C6 371 06 CT -0.01 3.50 0.08 9-Me A or G C-N9 372 01 HC 0.12 2.50 0.05 9-Me A or G H-CN9 373 06 CT -0.01 3.50 0.08 1-Me U or T C-N1 374 01 HC 0.14 2.50 0.05 1-Me U or T H-CN1 375 06 CT -0.01 3.50 0.08 1-Me Cytosine C-N1 376 01 HC 0.13 2.50 0.05 1-Me Cytosine H-CN1 377 07 NA -0.64 3.25 0.17 CytH+ N1 Use AT = N* for nucleoside. 378 06 C 0.65 3.75 0.105 CytH+ C2 379 07 NA -0.74 3.25 0.17 CytH+ N3 Protonated cytosine. 380 06 CA 0.66 3.50 0.08 CytH+ C4 381 06 CM -0.06 3.50 0.08 CytH+ C5 382 06 CM 0.10 3.50 0.08 CytH+ C6 383 01 H 0.49 0.0 0.0 CytH+ H-N1 384 08 O -0.30 2.96 0.21 CytH+ O-C2 385 01 H 0.48 0.0 0.0 CytH+ H-N3 386 07 N2 -0.81 3.25 0.17 CytH+ N-C4 387 01 H 0.46 0.0 0.0 CytH+ H-NC4/N3 388 01 H 0.43 0.0 0.0 CytH+ H-NC4/C5 389 01 HA 0.14 2.50 0.05 CytH+ H-C5 390 01 HA 0.14 2.50 0.05 CytH+ H-C6 391 06 CT 0.01 3.50 0.08 1-Me CytH+ C-N1 392 01 HC 0.16 2.50 0.05 1-Me CytH+ H-CN1 393 15 P 0.780 3.740 0.200 P dimethylphosphate anion 394 08 O2 -0.660 2.960 0.210 O(=) " OPLS UA 395 08 OS -0.430 3.000 0.170 O " see 440 396 06 CT 0.020 3.550 0.066 C in CH3 " for AA 397 06 CM 0.18 3.50 0.08 F3C-C5 thymine; trifluorothymine 398 17 Cl -0.060 3.400 0.300 chloroalkene Cl (Cl2-C=) - tentative 399 06 CM 0.120 3.550 0.076 chloroalkene C (Cl2-C=) - tentaive # 400 09 F -1.0 3.05 0.71 F- 401 17 Cl -1.0 4.02 0.71 Cl- 402 35 Br -1.0 4.28 0.71 Br- 403 53 I -1.0 4.81 0.71 I- 400-410 new OPLS: 404 405 07 N3 1.0 5.34 0.0005 NH4+ K Jensen 406 03 Li 1.0 2.87 0.0005 Li+ JCTC 2, 1499 (2006) 407 11 Na 1.0 4.07 0.0005 Na+ 408 19 K 1.0 5.17 0.0005 K+ 409 37 Rb 1.0 5.60 0.0005 Rb+ 410 55 Cs 1.0 6.20 0.0005 Cs+ # Old ion parameters: # 400 09 F -1.0 2.73295 0.72000 F- JACS 106, 903 (1984) # 401 17 Cl -1.0 4.41724 0.11779 Cl- JACS 106, 903 (1984) # 402 35 Br -1.0 4.62376 0.09000 Br- JACS 107, 7793(1985) # 403 53 I -1.0 5.40000 0.07000 I- JACS 120, 5104(1998) # 404 03 Li 1.0 1.25992 6.25000 Li+ JACS 106, 903 (1984) # 405 11 Na 1.0 1.89744 1.60714 Na+ JACS 106, 903 (1984) # 406 03 Li 1.00 2.126452 0.018279 Li+ # 407 11 Na 1.00 3.330445 0.002772 Na+ Aqvist's cation # 408 19 K 1.00 4.934628 0.000328 K+ parameters: # 409 37 Rb 1.00 5.621773 0.000171 Rb+ JPC,94, 8021 (90) # 410 55 Cs 1.00 6.715999 0.000081 Cs+ 411 12 Mg 2.00 1.644471 0.875044 Mg++ 412 20 Ca 2.00 2.412031 0.449657 Ca++ 413 38 Sr 2.00 3.102688 0.118226 Sr++ 414 56 Ba 2.00 3.816610 0.047096 Ba++ # 415 06 C3 -0.40 4.20 0.30 C in CH3S- thiolate 416 01 HC 0.10 2.50 0.05 H in CH3S- 417 16 SH -0.90 4.25 0.50 S in CH3S- 418 06 C3 -0.20 4.20 0.30 C in CH3O- alkoxide 419 01 HC 0.06 2.50 0.05 H in CH3O- 420 08 OH -0.98 3.15 0.25 O in CH3O- 421 06 CT -1.07 4.20 0.30 C1 in CH2CN- RCN- 422 01 HC 0.19 2.50 0.05 H in CH2CN- 423 06 CZ 0.51 3.65 0.15 C2 in CH2CN- JACS 111, 424 07 NZ -0.82 3.40 0.25 N in CH2CN- 4190 (89) 425 06 C3 -0.30 4.20 0.30 C in CH3NH- 426 01 HC 0.07 2.50 0.05 HC in CH3NH- RNH- 427 07 NC -1.31 3.40 0.25 N in CH3NH- 428 01 H 0.40 2.50 0.05 HN in CH3NH- 429 06 C3 -0.40 4.20 0.30 C2 in CH3CH2- RCH2- 430 01 HC 0.08 2.50 0.05 H in CH3CH2- 431 06 CT 0.00 4.20 0.30 C1 in CH3CH2- 432 01 HC 0.07 2.50 0.05 H1 in CH3CH2- 433 02 LP -0.98 0.0 0.0 LP in CH3CH2- 434 08 OH -1.300 3.200 0.250 O in OH- Hyroxide O-H = 0.953 A 435 01 HO 0.300 0.0 0.0 H in OH- JACS 108, 2517 (86) 436 92 U 2.500 2.81524 0.400 U in UO2+ J Mol Struct 366, 55 (96) 437 08 OU -0.250 3.11815 0.200 O in UO2+ r(U-O) = 1.80 A 438 06 CT 0.27 3.50 0.066 C in dimetyl phosphate 439 08 OS -0.865 2.90 0.140 O-(POn)2 in GTP (JT-R 4/4/05) 440 15 P 1.62 3.74 0.200 P in Me2PO4- 441 08 O2 -0.92 3.15 0.200 O= in " 442 08 OS -0.60 2.90 0.140 O in " dimethyl 443 06 CT 0.30 3.50 0.066 C in " phosphate 444 01 HC -0.03 2.50 0.030 H in " 6-31+G* CHELPG 445 15 P 1.92 3.74 0.200 P in MeOPO3-- 446 08 O2 -1.12 3.15 0.200 O= in " 447 08 OS -0.70 2.90 0.140 O in " methyl phosphate 448 06 CT 0.44 3.50 0.066 C in " 6-31+G* CHELPG 449 01 HC -0.10 2.50 0.030 H in " 450 15 P 1.62 3.74 0.200 P in MePO3Me- 451 08 O2 -0.97 3.15 0.200 O= in " 452 08 OS -0.63 2.90 0.140 O in " methyl 453 06 CT 0.28 3.50 0.066 C(O) " methylphosphonate 454 01 HC -0.02 2.50 0.030 H(CO) " 6-31+G* CHELPG 455 06 CT -0.51 3.50 0.066 C(P) " 456 01 HC 0.08 2.50 0.030 H(CP) " 457 06 CA -0.14 3.55 0.068 Cipso benzyl methylphosphonate 458 06 CT 0.32 3.50 0.066 C(O) " " 459 01 HC 0.02 2.50 0.030 H(CO) " " 460 06 CA -0.04 3.55 0.068 Cipso methyl benzylphosphonate 461 06 CT -0.47 3.50 0.066 C(P) " " 462 01 HC 0.12 2.50 0.030 H(CP) " " 463 06 CA 0.14 3.55 0.068 Cipso C6H5OPO3(2-) use with 445-7 464 06 CT 0.24 3.500 0.066 C6(R2) of barbiturate 465 06 C 0.490 3.750 0.105 AA C: esters - for R on C=O, use 466 08 O -0.410 2.960 0.140 AA =O: esters ketone params (see 280-282) 467 08 OS -0.330 3.000 0.120 AA -OR: ester - 468 06 CT 0.160 3.500 0.066 methoxy C in esters - see also 490-492 OPLS/2020 469 01 HC 0.030 2.480 0.026 alkoxy H's in esters 470 06 C 0.635 3.750 0.105 Co in benzoic acid 471 06 C 0.605 3.750 0.105 Co in methyl benzoate, aryl ester 472 06 CA 0.135 3.550 0.068 Cipso phenyl ester 473 08 OS -0.215 3.000 0.170 AA -OR phenyl ester 474 16 SY 1.48 3.55 0.25 S in sulfonamide 475 08 OY -0.68 2.96 0.17 O in sulfonamide 476 06 CT -0.54 3.50 0.066 CH3 attached to S of sulfonamide 477 01 HC 0.18 2.50 0.030 H of Me attached to S of sulfonamide 478 07 N -1.00 3.250 0.170 N: primary amide of sulfonamide 479 01 H 0.44 0.0 0.0 H on N: primary sulfonamide 480 07 N -0.80 3.250 0.170 N secondary amide of sulfonamide 481 01 H 0.41 0.0 0.0 H on N: secondary sulfonamide 482 06 CT 0.18 3.50 0.066 alpha CH3-N of sulfonamide 483 01 HC 0.03 2.50 0.030 H of alpha CH3-N of sulfonamide 484 06 CT 0.39 3.50 0.066 alpha CH2-N of sulfonamide 485 01 HC -0.06 2.50 0.030 H of alpha CH2-N of sulfonamide 486 06 CT -0.18 3.50 0.066 beta CH3 of N-ethyl sulfonamide 487 01 HC 0.06 2.50 0.030 H of beta CH3 of N-ethyl sulfonamide 488 06 CA 0.00 3.55 0.068 benzene C attached to S of sulfonamide 489 06 CA 0.03 3.55 0.068 benzene C attached to S of alkyl aryl sulfoxide 490 06 CT 0.19 3.500 0.066 C(H2OS) ethyl ester 491 06 CT 0.22 3.500 0.066 C(HOS) i-pr ester 492 06 CT 0.25 3.500 0.066 C(OS) t-bu ester 493 16 SY 1.374 3.55 0.25 S in sulfone 494 08 OY -0.687 2.96 0.17 O in sulfone 495 16 SZ 0.245 3.56 0.395 alkyl aryl sulfoxide - all atom 496 16 SZ 0.130 3.56 0.395 sulfoxide - all atom 497 08 OY -0.420 2.93 0.280 sulfoxide - all atom 498 06 CT -0.035 3.500 0.066 CH3 all-atom C: sulfoxide 499 06 CT 0.025 3.500 0.066 CH2 all-atom C: sulfoxide 500 06 CS 0.075 3.550 0.070 CG in TRP 501 06 CB -0.055 3.550 0.070 CD C in TRP 502 06 CN 0.130 3.550 0.070 CE C in TRP 503 07 NA -0.570 3.250 0.170 NE in TRP 504 01 H 0.420 0.000 0.000 H on NE in TRP 505 06 CT -0.005 3.500 0.066 CB in HIS 506 06 CR 0.295 3.550 0.070 CE1 in HID, HIE 507 06 CV -0.015 3.550 0.070 CD2 in HID, CG in HIE 508 06 CW 0.015 3.550 0.070 CG in HID, CD2 in HIE 509 06 CR 0.385 3.550 0.070 CE1 in HIP 510 06 CX 0.215 3.550 0.070 CG, CD2 in HIP 511 07 NB -0.490 3.250 0.170 NE in HID, ND in HIE 512 07 NA -0.540 3.250 0.170 N in HIP 513 01 H 0.460 0.000 0.000 H on N in HIP 514 06 CW -0.115 3.550 0.070 CD1 in TRP 515 06 CT 0.055 3.500 0.066 all-atom C: CH, isopropyl benzene 516 06 CT 0.115 3.500 0.066 all-atom C: C, t-butyl benzene 517 06 CM -0.030 3.550 0.076 vinyl ether HCOR 518 06 CM 0.085 3.550 0.076 vinyl ether RCOR 519 06 C! 0.000 3.550 0.068 biphenyl C1 520 07 NC -0.678 3.250 0.170 N in pyridine 6-31G* 521 06 CA 0.473 3.550 0.070 C1 in pyridine CHELPG 522 06 CA -0.447 3.550 0.070 C2 in pyridine charges 523 06 CA 0.227 3.550 0.070 C3 in pyridine for 524 01 HA 0.012 2.420 0.030 H1 in pyridine 520-656 525 01 HA 0.155 2.420 0.030 H2 in pyridine 526 01 HA 0.065 2.420 0.030 H3 in pyridine 527 07 NC -0.468 3.250 0.170 N in pyrazine 528 06 CA 0.192 3.550 0.070 C in pyrazine 529 01 HA 0.042 2.420 0.030 H in pyrazine 530 07 NC -0.839 3.250 0.170 N in pyrimidine 531 06 CQ 0.874 3.550 0.070 C2 in pyrimidine 532 06 CA 0.653 3.550 0.070 C4 in pyrimidine 533 06 CA -0.689 3.550 0.070 C5 in pyrimidine 534 01 HA -0.032 2.420 0.030 H2 in pyrimidine 535 01 HA 0.011 2.420 0.030 H4 in pyrimidine 536 01 HA 0.197 2.420 0.030 H5 in pyrimidine 537 07 NC -0.331 3.250 0.170 N in pyridazine 538 06 CA 0.378 3.550 0.070 C3 in pyridazine 539 06 CA -0.160 3.550 0.070 C4 in pyridazine 540 01 HA -0.009 2.420 0.030 H3 in pyridazine 541 01 HA 0.122 2.420 0.030 H4 in pyridazine 542 07 NA -0.239 3.250 0.170 N in pyrrole 543 06 CW -0.163 3.550 0.070 C2 in pyrrole 544 06 CS -0.149 3.550 0.070 C3 in pyrrole 545 01 H 0.317 0.000 0.000 H1 in pyrrole 546 01 HA 0.155 2.420 0.030 H2 in pyrrole 547 01 HA 0.118 2.420 0.030 H3 in pyrrole 548 07 NA -0.059 3.250 0.170 N1 in pyrazole 549 07 NB -0.491 3.250 0.170 N2 in pyrazole 550 06 CU 0.246 3.550 0.070 C3 in pyrazole 551 06 CS -0.320 3.550 0.070 C4 in pyrazole 552 06 CW -0.034 3.550 0.070 C5 in pyrazole 553 01 H 0.301 0.000 0.000 H1 in pyrazole 554 01 HA 0.072 2.420 0.030 H3 in pyrazole 555 01 HA 0.150 2.420 0.030 H4 in pyrazole 556 01 HA 0.135 2.420 0.030 H5 in pyrazole 557 07 NA -0.257 3.250 0.170 N1 in imidazole 558 06 CR 0.275 3.550 0.070 C2 in imidazole 559 07 NB -0.563 3.250 0.170 N3 in imidazole 560 06 CV 0.185 3.550 0.070 C4 in imidazole 561 06 CW -0.286 3.550 0.070 C5 in imidazole 562 01 H 0.306 0.000 0.000 H1 in imidazole 563 01 HA 0.078 2.420 0.030 H2 in imidazole 564 01 HA 0.075 2.420 0.030 H4 in imidazole 565 01 HA 0.187 2.420 0.030 H5 in imidazole 566 08 OA -0.190 2.900 0.140 O in furan 567 06 CW -0.019 3.550 0.070 C2 in furan 568 06 CS -0.154 3.550 0.076 C3 in furan 569 01 HA 0.142 2.420 0.030 H2 in furan 570 01 HA 0.126 2.420 0.030 H3 in furan 571 08 OS -0.257 2.900 0.140 O in oxazole 572 06 CR 0.511 3.550 0.070 C2 in oxazole 573 07 NB -0.590 3.250 0.170 N in oxazole 574 06 CV 0.169 3.550 0.070 C4 in oxazole 575 06 CW -0.148 3.550 0.070 C5 in oxazole 576 01 HA 0.043 2.420 0.030 H2 in oxazole 577 01 HA 0.091 2.420 0.030 H4 in oxazole 578 01 HA 0.181 2.420 0.030 H5 in oxazole 579 08 OS -0.122 2.900 0.140 O in isoxazole 580 07 NB -0.413 3.250 0.170 N in isoxazole 581 06 CU 0.405 3.550 0.070 C3 in isoxazole 582 06 CS -0.455 3.550 0.070 C4 in isoxazole 583 06 CW 0.250 3.550 0.070 C5 in isoxazole 584 01 HA 0.053 2.420 0.030 H3 in isoxazole 585 01 HA 0.184 2.420 0.030 H4 in isoxazole 586 01 HA 0.098 2.420 0.030 H5 in isoxazole 587 07 NA -0.500 3.250 0.170 N1 in indole 588 06 CW 0.001 3.550 0.070 C2 in indole 589 06 CS -0.390 3.550 0.070 C3 in indole 590 06 CA -0.270 3.550 0.070 C4 in indole 591 06 CA -0.127 3.550 0.070 C5 in indole 592 06 CA -0.108 3.550 0.070 C6 in indole 593 06 CA -0.258 3.550 0.070 C7 in indole 594 06 CW 0.220 3.550 0.070 C8 in indole 595 06 CS 0.225 3.550 0.070 C9 in indole 596 01 H 0.376 0.000 0.000 H1 in indole 597 01 HA 0.147 2.420 0.030 H2 in indole 598 01 HA 0.172 2.420 0.030 H3 in indole 599 01 HA 0.155 2.420 0.030 H4 in indole 600 01 HA 0.107 2.420 0.030 H5 in indole 601 01 HA 0.110 2.420 0.030 H6 in indole 602 01 HA 0.140 2.420 0.030 H7 in indole 603 07 NC -0.694 3.250 0.170 N1 in quinoline 604 06 CA 0.425 3.550 0.070 C2 in quinoline 605 06 CA -0.359 3.550 0.070 C3 in quinoline 606 06 CA -0.008 3.550 0.070 C4 in quinoline 607 06 CA -0.197 3.550 0.070 C5 in quinoline 608 06 CA -0.112 3.550 0.070 C6 in quinoline 609 06 CA -0.070 3.550 0.070 C7 in quinoline 610 06 CA -0.307 3.550 0.070 C8 in quinoline 611 06 CA 0.563 3.550 0.070 C9 in quinoline 612 06 CA -0.051 3.550 0.070 C10 in quinoline 613 01 HA 0.028 2.420 0.030 H2 in quinoline 614 01 HA 0.146 2.420 0.030 H3 in quinoline 615 01 HA 0.119 2.420 0.030 H4 in quinoline 616 01 HA 0.133 2.420 0.030 H5 in quinoline 617 01 HA 0.113 2.420 0.030 H6 in quinoline 618 01 HA 0.114 2.420 0.030 H7 in quinoline 619 01 HA 0.157 2.420 0.030 H8 in quinoline 620 07 NC -0.760 3.250 0.170 N1 in purine (9H) 621 06 CQ 0.679 3.550 0.070 C2 in purine 622 07 NC -0.788 3.250 0.170 N3 in purine 623 06 CB 0.736 3.550 0.070 C4 in purine 624 06 CB 0.038 3.550 0.070 C5 in purine 625 06 CA 0.343 3.550 0.070 C6 in purine 626 07 NB -0.642 3.250 0.170 N7 in purine 627 06 CR 0.452 3.550 0.070 C8 in purine 628 07 NA -0.682 3.250 0.170 N9 in purine 629 01 HA 0.024 2.420 0.030 H2 in purine 630 01 HA 0.101 2.420 0.030 H6 in purine 631 01 HA 0.086 2.420 0.030 H8 in purine 632 01 H 0.413 0.000 0.000 H9 in purine 633 16 SA -0.030 3.600 0.355 S in thiazole OPLS-AA/L 634 06 CR 0.242 3.550 0.070 C2 in thiazole 635 07 NB -0.515 3.250 0.170 N in thiazole 636 06 CV 0.228 3.550 0.070 C4 in thiazole 637 06 CW -0.299 3.550 0.070 C5 in thiazole 638 01 HA 0.101 2.420 0.030 H2 in thiazole 639 01 HA 0.068 2.420 0.030 H4 in thiazole 640 01 HA 0.205 2.420 0.030 H5 in thiazole 641 07 NC -0.951 3.250 0.170 N in 1,3,5-triazine 642 06 CQ 0.965 3.550 0.070 C in 1,3,5-triazine 643 01 HA -0.014 2.420 0.030 H in 1,3,5-triazine 644 06 CA 0.130 3.550 0.070 C5 in serotonin 645 06 CT 0.052 3.500 0.066 C on C3 in serotonin 646 07 NC -0.599 3.250 0.170 N in 1,10-phenanthroline 647 06 CA 0.392 3.550 0.070 C2 in 1,10-phenanthroline 648 06 CA -0.348 3.550 0.070 C3 in 1,10-phenanthroline 649 06 CA 0.020 3.550 0.070 C4 in 1,10-phenanthroline 650 06 CA -0.042 3.550 0.070 C12 in 1,10-phenanthroline 651 06 CA 0.347 3.550 0.070 C11 in 1,10-phenanthroline 652 06 CA -0.196 3.550 0.070 C5 in 1,10-phenanthroline 653 01 HA 0.032 2.420 0.030 H2 in 1,10-phenanthroline 654 01 HA 0.146 2.420 0.030 H3 in 1,10-phenanthroline 655 01 HA 0.108 2.420 0.030 H4 in 1,10-phenanthroline 656 01 HA 0.140 2.420 0.030 H5 in 1,10-phenanthroline 657 07 NA 0.122 3.250 0.170 N1 in 1-methylimidazole 658 06 CR 0.166 3.550 0.070 C2 in 1-methylimidazole 659 07 NB -0.580 3.250 0.170 N3 in 1-methylimidazole 660 06 CV 0.173 3.550 0.070 C4 in 1-methylimidazole 661 06 CW -0.395 3.550 0.070 C5 in 1-methylimidazole 662 06 CT -0.199 3.500 0.066 C1 in 1-methylimidazole 663 01 HA 0.118 2.420 0.030 H2 in 1-methylimidazole 664 01 HA 0.093 2.420 0.030 H4 in 1-methylimidazole 665 01 HA 0.208 2.420 0.030 H5 in 1-methylimidazole 666 01 HC 0.098 2.500 0.030 HC1 in 1-methylimidazole 667 06 CT -0.139 3.500 0.066 C1 in 1-ethylimidazole 668 06 CT -0.079 3.500 0.066 C1 in 1-isopropylimidazole 669 06 CT 0.099 3.500 0.066 C1 in 1-MeO-Me-imidazole 670 06 CT -0.168 3.500 0.066 CH3, 2-methyl pyridine 671 06 CT -0.108 3.500 0.066 CH2, 2-ethyl pyridine 672 06 CT -0.189 3.500 0.066 CH3, 3-methyl pyridazine 673 06 CT -0.129 3.500 0.066 CH2, 3-ethyl pyridazine 674 06 CT -0.169 3.500 0.066 CH3, 4-methyl pyrimidine 675 06 CT -0.109 3.500 0.066 CH2, 4-ethyl pyrimidine 676 06 CT -0.138 3.500 0.066 CH3, 2-methyl pyrazine 677 06 CT -0.078 3.500 0.066 CH2, 2-ethyl pyrazine 678 06 CT -0.025 3.500 0.066 CH3, 2-methyl pyrrole 679 06 CT 0.035 3.500 0.066 CH2, 2-ethyl pyrrole 680 06 CT -0.038 3.500 0.066 CH3, 2-methyl furan 681 06 CT 0.022 3.500 0.066 CH2, 2-ethyl furan 682 16 SH -0.334 3.600 0.425 S in 6-mercaptopurine OPLS-AA/L 683 01 HS 0.255 0.0 0.0 H(S) in 6-mercaptopurine 684 06 CA 0.523 3.550 0.070 C6 in 6-mercaptopurine 685 06 C$ 0.500 3.750 0.105 C: C=O beta-lactam 686 07 N$ -0.140 3.250 0.170 N: beta-lactam; O is 236 687 06 CY 0.2275 3.500 0.066 CH(N): penicillin 688 06 CY 0.140 3.500 0.066 CH(CO): penicillin 689 06 CT -0.008 3.500 0.066 CH3, 3-methyl indole 690 06 C! 0.588 3.550 0.070 2-phenyl pyridine C2 691 06 C! -0.103 3.550 0.070 2-phenyl pyridine C2' 692 06 C! -0.332 3.550 0.070 3-phenyl pyridine C3 693 06 C! 0.040 3.550 0.070 3-phenyl pyridine C3' 694 06 C! 0.342 3.550 0.070 4-phenyl pyridine C4 695 06 C! -0.050 3.550 0.070 4-phenyl pyridine C4' 696 16 S -0.205 3.600 0.355 S in diphenylthioether OPLS-AA/L 697 89 Ac 3.000 3.473 0.054 Ac+3 Actinide params - 698 90 Th 4.000 3.300 0.050 Th+4 699 95 Am 3.000 3.300 0.050 Am+3 F. van Veggel 700 06 C+ 0.619 3.550 0.076 C+ in t-butyl+ B3LYP/6-31G* 701 06 CT -0.395 3.500 0.066 C in t-butyl+ charges 702 01 HC 0.174 2.500 0.030 H in t-butyl+ 703 57 La 3.000 3.750 0.060 La+3 704 60 Nd 3.000 3.473 0.054 Nd+3 Lanthanide params - 705 63 Eu 3.000 3.300 0.050 Eu+3 F. van Veggel, Chem Eur J 706 64 Gd 3.000 3.300 0.050 Gd+3 5, 90 (1999). 707 70 Yb 3.000 2.950 0.040 Yb+3 see also JPC-A 104, 7659 (2000) 708 06 CM -0.344 3.550 0.076 C in Cl..CH3..Cl- TS 709 17 Cl -0.628 3.400 0.300 Cl charges: JACS 117,2024 (95) 710 01 HC 0.200 2.420 0.030 H in Cl..CH3..Cl- TS 711 06 CY -0.12 3.430 0.088 CH2 C: cyclopropane OPLS-2020 712 06 CY -0.06 3.430 0.088 CHR C: cyclopropane OPLS-2020 713 06 CY 0.00 3.430 0.088 CR2 C: cyclopropane OPLS-2020 714 06 CY -0.12 3.470 0.077 CH2 C: cyclobutane OPLS-2020 715 06 CY -0.06 3.470 0.077 CHR C: cyclobutane OPLS-2020 716 06 CY 0.00 3.470 0.077 CR2 C: cyclobutane OPLS-2020 718 06 CA 0.280 3.550 0.068 C(F) fluorobenzene 719 09 F -0.280 2.850 0.061 F fluorobenzene 720 06 CA 0.130 3.550 0.068 C(F) hexafluorobenzene 721 09 F -0.130 2.850 0.061 F hexafluorobenzene 722 35 Br -0.220 3.470 0.470 Br alkyl bromide (UA) 723 06 C2 0.220 3.905 0.118 CH2 alkyl bromide (UA) 724 06 CA 0.150 3.550 0.068 C(CF3) trifluoromethylbenzene 725 06 CT 0.450 3.250 0.062 CF3 " 726 09 F -0.200 2.940 0.061 F " 727 06 CA 0.200 3.550 0.068 C(F) difluorobenzenes 728 09 F -0.200 2.850 0.061 F difluorobenzenes 729 06 CA 0.150 3.550 0.068 C(Br) bromobenzene JCTC 2012, 8, 3895 730 35 Br -0.150 3.470 0.450 Br bromobenzene 731 06 CA 0.100 3.550 0.068 C(I) iodobenzene sigma CA changed to 0.068 732 53 I -0.100 3.800 0.580 I iodobenzene in OPLS/2020 733 06 CY 0.055 3.500 0.066 all-atom C: CH, cyclopropyl/butyl benzene 734 16 SH -0.220 3.600 0.425 all-atom S: thiophenol (HS is #204) OPLS-AA/L 735 06 CA 0.065 3.550 0.068 C(S) thiophenol 736 06 CA 0.013 3.550 0.068 CG of Benzamidine 737 06 CA -0.106 3.550 0.068 CD of Benzamidine 738 06 CA -0.090 3.550 0.068 CE of Benzamidine 739 06 CA -0.119 3.550 0.068 CZ of Benzamidine 740 01 HA 0.141 2.420 0.030 HD of Benzamidine 741 01 HA 0.129 2.420 0.030 HE of Benzamidine 742 06 CA 0.827 3.550 0.050 C+ of Benzamidine 743 07 N2 -0.885 3.250 0.170 N-H2 of Benzamidine 744 01 H 0.426 0.000 0.000 H1-N of Benzamidine 745 01 H 0.465 0.000 0.000 H2-N of Benzamidine 746 01 HA 0.119 2.420 0.030 H-CG of Benzamidine 747 06 CT -0.02 3.500 0.066 CH3 in neutral MeGDN 748 06 CT 0.04 3.500 0.066 CD of neutral ARG 749 07 NY -0.620 3.25 0.17 NE " 750 07 NC -0.785 3.25 0.17 N1 " " " (HN=CZ) 751 07 NY -0.785 3.25 0.17 N2 " " " (H2N-CZ) 752 06 CA 0.550 3.550 0.050 CZ " " " 753 07 NZ -0.560 3.200 0.170 N IN RCN all-atom nitriles 754 06 CZ 0.460 3.300 0.066 C IN RCN " 755 06 CT -0.080 3.300 0.066 C of CH3 in CH3CN 756 06 CT -0.020 3.300 0.066 C of CH2 in RCH2CN 757 06 CT 0.040 3.300 0.066 C of CH in R2CHCN 758 06 CT 0.100 3.300 0.066 C of C in R3CCN 759 01 HC 0.06 2.500 0.015 HC-CT-CN alpha-H in nitriles 760 07 NO 0.54 3.25 0.12 N in nitro R-NO2 761 08 ON -0.37 2.96 0.17 O in nitro R-NO2 762 06 CT 0.02 3.500 0.066 CT-NO2 nitromethane 763 01 HC 0.06 2.500 0.015 HC-CT-NO2 alpha-H in nitroalkanes 764 06 CT 0.08 3.500 0.066 CT-NO2 nitroethane 765 06 CT 0.14 3.500 0.066 CT-NO2 2-nitropropane 766 06 CT 0.20 3.500 0.066 CT-NO2 2-methyl-2-nitropropane 767 07 NO 0.65 3.25 0.12 N in nitro Ar-NO2 768 06 CA 0.09 3.550 0.068 C(NO2) nitrobenzene 769 06 CT 0.035 3.300 0.066 C of CH2 in PhCH2CN 770 07 NC -0.900 3.250 0.170 N in neutral benzamidine 771 08 O -0.500 2.960 0.210 propylene carbonate O 772 06 C 0.860 3.750 0.105 " C=O Lucienne's 773 08 OS -0.450 3.000 0.170 " OS parameters 774 06 CT 0.210 3.500 0.066 " C in CH2 775 06 CT 0.160 3.500 0.066 " C in CH 776 06 CT -0.100 3.500 0.066 " C in CH3 see also 789 777 01 HC 0.030 2.420 0.015 " H in CH2 778 01 HC 0.030 2.420 0.015 " H in CH 779 01 HC 0.060 2.420 0.015 " H in CH3 780 08 OS -0.780 2.90 0.140 O-(POn)2 in GTP (JT-R 10/18/05) 781 15 P+ 0.9684 3.740 0.200 phosphonium R4P+ 782 06 CT -0.5081 3.500 0.066 CH3PR3+ 6-31G* CHELPG 783 06 CT -0.0080 3.500 0.066 RCH2PR3+ 784 01 HC 0.1720 2.500 0.030 H in CH3PR3+ 785 15 P 1.3400 3.740 0.200 P in PF6- 786 09 F -0.3900 3.1181 0.061 F in PF6- 787 07 N 0.794 3.150 0.170 N in NO3- F. van Veggel 788 08 O -0.598 2.860 0.210 O in NO3- r(NO) = 789 06 CT 0.180 3.500 0.066 methoxy C in carbonate 790 06 CA 0.150 3.550 0.068 C(CF3) trifluoromethylbenzene test 791 06 CF 0.450 3.250 0.062 CF3 " test 792 09 F -0.200 2.940 0.061 F " test 793 06 CA 0.380 3.550 0.068 C-ipso phenylguanidinium ion 794 01 HC 0.030 2.500 0.030 H(COR): alpha H ether 2020 for CH3-O-R 795 08 OW 0.0 3.270 0.1000 O TIP4F Water Unpublished 796 01 HW 0.511 0.0 0.0 H TIP4F Water " 797 99 LP -1.022 0.0 0.0 M TIP4F Water " 798 06 CT 0.00 3.570 0.060 CH4 all-atom C: q = 0 799 01 HC 0.00 2.480 0.026 H all-atom H: q = 0 800 800-899 reserved for QM/MM atoms - do not use - they 899 will be read from the Z-matrix file, not from here 900 07 NT -0.900 3.300 0.170 N primary amines 901 07 NT -0.780 3.300 0.170 N secondary amines 902 07 NT -0.630 3.300 0.170 N tertiary amines 903 06 CT 0.000 3.500 0.066 CH3(N) primary aliphatic amines, H(C) type 911 904 06 CT 0.020 3.500 0.066 CH3(N) secondary aliphatic amines, H(C) type 911 905 06 CT 0.030 3.500 0.066 CH3(N) tertiary aliphatic amines, H(C) type 911 906 06 CT 0.060 3.500 0.066 CH2(N) primary aliphatic amines, H(C) type 911 907 06 CT 0.080 3.500 0.066 CH2(N) secondary aliphatic amines, H(C) type 911 908 06 CT 0.090 3.500 0.066 CH2(N) tertiary aliphatic amines, H(C) type 911 909 01 H 0.360 0.0 0.0 H(N) primary amines 910 01 H 0.380 0.0 0.0 H(N) secondary amines 911 01 HC 0.06 2.500 0.015 H(C) for Carbons directly bonded to N in amines, diamine 912 06 CT 0.120 3.500 0.066 CH primary isopropyl amine 913 06 CT 0.180 3.500 0.066 C primary t-butyl amine 914 06 CT 0.140 3.500 0.066 CH secondary isopropyl amine 915 06 CT 0.150 3.500 0.066 CH tertiary isopropyl amine 916 06 CA 0.180 3.550 0.068 C(NH2) aniline 917 06 CA 0.200 3.550 0.068 C(NHR) N-methylaniline 918 06 CA 0.210 3.550 0.068 C(NR2) N,N-dimethylaniline 919 06 CT 0.115 3.500 0.066 C in CH2NH2 - benzyl amines; C(CH2NH2) is #221 920 06 CT 0.175 3.500 0.066 C in CHRNH2 - benzyl amines 921 06 CT 0.235 3.500 0.066 C in CR2NH2 - benzyl amines 922 06 CT 0.195 3.500 0.066 C in CH2OR - benzyl ethers; C(CH2OR) is #221 923 06 CT 0.1525 3.500 0.066 C in CH2SR - benzyl sulfides; C(CH2SR) is #221 924 06 CT 0.135 3.500 0.066 C in CH2NHR - benzyl amines; C(CH2NH2) is #221 925 06 CZ -0.200 3.500 0.110 alkyne C%C - acetylene 926 01 HC 0.200 2.420 0.015 alkyne RC%CH terminal H 927 06 CT 0.020 3.550 0.066 H3C-C%C 928 06 CT 0.080 3.510 0.066 RCH2-C%C 929 06 CT 0.140 3.500 0.066 R2CH-C%C 930 06 CT 0.200 3.500 0.066 R3C-C%C 931 06 CO 0.450 3.500 0.066 C1' of (ade, gua) by Deping 932 06 CO 0.480 3.500 0.066 C1' of cyt by Deping 933 06 CO 0.510 3.500 0.066 C1' of (ura, thy) by Deping 934 08 OH -0.655 3.120 0.170 O5' by Deping 935 01 HO 0.390 0.0 0.0 H(3') OH by Deping 936 07 N* -0.50 3.25 0.17 Adenine N9 Guanine nucleosides 937 07 N* -0.56 3.25 0.17 Cytosine N1 nucleoside 938 07 N* -0.60 3.25 0.17 Uracil N1 Thymine nucleosides 939 06 CZ 0.000 3.300 0.210 alkyne RC%CR - only did MC for MeCCMe 940 07 N3 -0.10 3.480 0.290 N (R3NH+) 941 01 H3 0.29 0.0 0.0 H (R3NH+) 942 06 CT 0.090 3.500 0.066 C in CH3NHR2+ 943 06 CT 0.150 3.500 0.066 C in RCH2NHR2+ 944 06 CT 0.210 3.500 0.066 C in R2CHNHR2+ 945 06 CT 0.270 3.500 0.066 C in R3CNHR2+ 946 06 CW 0.096 3.550 0.070 C2 in 2-phenylfuran 947 06 CS -0.039 3.550 0.076 C3 in 3-phenylfuran 948 06 C! 0.027 3.550 0.070 C2' in 2-phenylfuran 949 06 C! 0.011 3.550 0.070 C3' in 2-phenylfuran 950 01 HC 0.074 2.500 0.030 glycine zwit. 6-31G* CHELPG charges 951 06 CT -0.029 3.500 0.066 glycine zwit. 6-31G* CHELPG charges 952 06 C 0.700 3.750 0.105 glycine zwit. 6-31G* CHELPG charges 953 07 N3 -0.352 3.480 0.290 glycine zwit. 6-31G* CHELPG charges 954 08 O2 -0.709 2.960 0.210 glycine zwit. 6-31G* CHELPG charges 955 01 H3 0.317 0.0 0.0 glycine zwit. 6-31G* CHELPG charges 956 09 F -0.220 2.940 0.061 F in monoalkyl fluorides tentative 957 06 CT 0.020 3.500 0.066 RCH2F " " tentative 958 01 HC 0.100 2.500 0.030 H in RCHF tentative 959 06 CT 0.120 3.500 0.066 R2CHF " " tentative 960 06 CT 0.220 3.500 0.066 R3CF " " tentative 961 06 CF 0.36 3.500 0.066 CF3 perfluoroalkanes JPC A, 105, 4118 962 06 CF 0.24 3.500 0.066 CF2 perfluoroalkanes " 963 06 CF 0.12 3.500 0.066 CF perfluoroalkanes " 964 06 CF 0.48 3.500 0.097 CF4 " 965 09 F -0.120 2.950 0.053 F F in perfluoroalkanes " 966 06 CT 0.250 3.250 0.062 CF2H difluoromethylbenzene 967 01 HC 0.150 2.500 0.030 H in CF2H " 968 06 CT -0.080 3.500 0.066 FCH2COO- fluoroacetate tentative 969 06 CT -0.106 3.500 0.066 ClCH2COO- chloroacetate " 970 17 Cl -0.200 3.400 0.300 Cl in alkyl chlorides repeat of 151 971 06 CT -0.006 3.500 0.066 RCH2Cl " " 152 972 01 HC 0.103 2.500 0.030 H in RCHCl 153 973 06 CT 0.097 3.500 0.066 R2CHCl " " tentative 974 06 CT 0.200 3.500 0.066 R3CCl " " tentative 975 35 Br -0.200 3.470 0.470 Br in alkyl bromides JPCB 16264 (2004) 976 06 CT -0.006 3.500 0.066 RCH2Br " " " 977 01 HC 0.103 2.500 0.030 H in RCHBr " 978 06 CT 0.097 3.500 0.066 R2CHBr " " tentative 979 06 CT 0.200 3.500 0.066 R3CBr " " tentative 980 09 F -0.080 2.940 0.061 F in acyl fluoride tentative 981 17 Cl -0.080 3.400 0.300 Cl in acyl chloride tentative 982 35 Br -0.080 3.470 0.470 Br in acyl bromide tentative 983 06 CA 0.100 3.550 0.068 C(OCF3): trifluoroanisole 984 08 OS -0.250 2.900 0.140 O: trifluoroanisole 985 06 CT 0.600 3.500 0.066 C in CF3: trifluoroanisole 986 09 F -0.150 2.900 0.060 F: trifluoroanisole 987 07 N -0.025 3.250 0.170 N: N-methyl,N-phenylacetamide 988 06 CA -0.045 3.550 0.068 ipso C in N-methyl,N-phenylacetamide 989 06 CT 0.145 3.500 0.066 C in CH2NR2 - benzyl amines; C(CH2NH2) is #221 990 06 C 0.888 3.750 0.105 C in hydroxamic acid jtr 11/98 991 06 C 1.003 3.750 0.105 C in aromatic hydroxamic aciT 992 08 O -0.658 2.960 0.210 O in hydroxamic acid 993 07 N -0.634 3.250 0.170 N in hydroxamic acid 994 01 H 0.411 0.000 0.000 HN in hydroxamic acid 995 08 OH -0.442 3.120 0.170 OH in hydroxamic acid 996 01 HO 0.435 0.000 0.000 HO in hydroxamic acid 997 06 CT 0.225 3.500 0.066 C in CHROR - benzyl ethers; C(CHROR) is #221 998 06 CT 0.255 3.500 0.066 C in CRROR - benzyl ethers; C(CRROR) is #221 999 1000 06 C! -0.034 3.550 0.070 3-phenyl pyrrole C3 1001 06 C! 0.003 3.550 0.070 3-phenyl pyrrole C3' 1002 06 C! 0.300 3.550 0.070 4-phenyl imidazole C4 1003 06 C! -0.040 3.550 0.070 4-phenyl imidazole C4' 1004 06 CA -0.0575 3.550 0.068 diphenylmethane Cipso 1005 30 Zn 2.0 1.960 0.0125 JACS 113, 8262 (1991) Zinc # # Halogen Bonding - Jorgensen, W. L.; Schyman, P. JCTC 2012, 8, 3895-3901. 1006 00 XC 0.075 0.0 0.0 chlorine plus site Jan 23, 2012 1007 00 XB 0.100 0.0 0.0 bromine plus site Jan 23, 2012 1008 00 XI 0.110 0.0 0.0 iodine plus site Jan 23, 2012 1009 06 CA 0.175 3.550 0.068 C(Cl) chlorobenzene with X site 1010 17 Cl -0.250 3.400 0.300 Cl chlorobenzene with X site # 1011 06 CT -0.070 3.500 0.066 C(I) iodoalkane - tentative - primary 1012 06 CT 0.030 3.500 0.066 C(I) iodoalkane - tentative - secondary 1013 06 CT 0.130 3.500 0.066 C(I) iodoalkane - tentative - tertiary 1014 53 I -0.130 3.750 0.600 I iodoalkane - tentative 1015 01 HC 0.100 2.500 0.030 H in RCHI # 1016 06 CA 0.170 3.550 0.068 C(Br) bromobenzene with X site 1017 35 Br -0.270 3.470 0.470 Br bromobenzene with X site 1018 06 CA 0.150 3.550 0.068 C(I) iodobenzene with X site 1019 53 I -0.260 3.750 0.600 I iodobenzene with X site # 1020 1021 07 N -0.685 3.250 0.170 N of secondary N-phenyl sulfonamide 1022 06 CA 0.155 3.550 0.068 benzene C on N of N-phenyl sulfonamide 1023 1024 1025 08 O$ -0.400 2.900 0.140 O epoxide oxirane 1026 06 CY 0.140 3.500 0.066 CH2 epoxide 1027 06 CY 0.170 3.500 0.066 CH epoxide 1028 06 CY 0.200 3.500 0.066 C epoxide 1029 01 HC 0.030 2.500 0.030 H epoxide on C-O 1030 1031 1032 06 CA -0.100 3.550 0.068 ipso C in benzoate ion 1033 07 N -0.427 3.250 0.170 N: N-phenylurea 1034 06 CA 0.218 3.550 0.068 ipso C in N-phenylurea 1035 06 C 0.600 3.750 0.105 C: C=O in tert amide. Acyl R in amides 1036 08 O -0.600 2.960 0.210 O: C=O in tert amide. is neutral - use 1037 07 NM -0.360 3.250 0.170 N: tertiary amide JCC 25, 1322 (2004) 1038 06 CT 0.000 3.500 0.066 C on N: tertiary amide CH3 1039 06 CT 0.060 3.500 0.066 C on N: tertiary amide CH2R 1040 06 CT 0.120 3.500 0.066 C on N: tertiary amide CHR2 1041 06 CT 0.180 3.500 0.066 C on N: tertiary amide CR3 1042 01 HC 0.060 2.420 0.015 H on CT:tertiary amide 1043 06 C 0.570 3.750 0.105 C: C=O in tert formamide. 1044 08 O -0.570 2.960 0.210 O: C=O in tert formamide. 1045 01 HC 0.000 2.420 0.015 H on CO: tert formamide #--------- backbone atoms for Beta-3-Peptides (xc 1049) JT-R Nov'05, some from DW 1046 1047 1048 1049 06 CT 0.020 3.500 0.066 CH; Calpha in beta-2-peptides 1050 06 CT -0.040 3.500 0.066 CH2; Calpha in all (M, N-ter) 1051 06 CT 0.000 3.500 0.066 CH2; Cbeta in b-Gly (M, C-ter) 1052 06 CT 0.060 3.500 0.066 CH; Cbeta in most (M, C-ter) 1053 06 CT -0.070 3.500 0.066 CH; Cbeta in b-Pro (M, C-ter) 1054 06 CT -0.140 3.500 0.066 CH2; Calpha for all (C-ter) 1055 06 CT 0.170 3.500 0.066 CH; Cbeta for most (N-ter) 1056 06 CT 0.110 3.500 0.066 CH; Cbeta for b-Gly (N-ter) 1057 06 CT 0.150 3.500 0.066 CH; Cbeta for b-Pro (N-ter) 1058 06 CT 0.170 3.500 0.066 CH2; Cepsilon for b-Pro (N-ter) 1059 #--------- silicon - wlj unpublished 1060 14 Si 0.320 4.00 0.10 Si in tetraalkylsilane R4Si 1061 14 Si 0.250 4.00 0.10 Si in R3SiH 1062 14 Si 0.180 4.00 0.10 Si in R2SiH2 1063 14 Si 0.110 4.00 0.10 Si in RSiH3 1064 01 H -0.010 2.50 0.03 H on Si in silane, silanol, silyl ether 1065 06 CT -0.26 3.500 0.066 CH3 on Si in silane, " 1066 06 CT -0.20 3.500 0.066 CH2 on Si in silane, " 1067 06 CT -0.14 3.500 0.066 CH on Si in silane, " 1068 06 CT -0.08 3.500 0.066 C on Si in silane, " 1069 06 CA -0.08 3.550 0.070 C ipso in phenyl silane 1070 14 Si 0.39 4.00 0.10 Si in R3SiOH 1071 14 Si 0.32 4.00 0.10 Si in R2SiHOH 1072 14 Si 0.25 4.00 0.10 Si in RSiH2OH 1073 08 OH -0.50 3.12 0.17 O in SiOH silanol 1074 01 HO 0.35 0.00 0.00 H in SiOH silanol 1075 14 Si 0.39 4.00 0.10 Si in R3SiOR silyl ether 1076 14 Si 0.32 4.00 0.10 Si in R2SiHOR " 1077 14 Si 0.25 4.00 0.10 Si in RSiH2OR " 1078 08 OS -0.35 2.90 0.14 O: alkyl silyl ether - R on O is 181-185 1079 14 Si 0.24 4.00 0.10 Si in R3SiSi disilane 1080 14 Si 0.17 4.00 0.10 Si in R2SiHSi disilane 1081 14 Si 0.10 4.00 0.10 Si in RSiH2Si disilane 1082 14 Si 0.03 4.00 0.10 Si in H3Si-Si disilane 1083 14 Si 0.040 4.00 0.10 Si in SiH4 1084 14 Si 0.18 4.00 0.10 Si in SiH3OH 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 06 CA -0.230 3.550 0.070 C in C5H5- cyclopentadienyl anion 1097 01 HA 0.030 2.420 0.030 H in C5H5- cyclopentadienyl anion 1098 06 CA -0.099 3.550 0.070 C in C5H5 cyclopentadienyl radical 1099 01 HA 0.099 2.420 0.030 H in C5H5 cyclopentadienyl radical 1100 09 F -1.0 3.08 0.72000 F- 1100-1114 provide 1101 17 Cl -1.0 4.18 0.11779 Cl- sigmas that yield the 1102 35 Br -1.0 4.51 0.09000 Br- correct free energies 1103 53 I -1.0 5.15 0.07000 I- of hydration for 1104 these ions using 1105 GB/SA 1106 03 Li 1.00 2.70 0.018279 Li+ The epsilons are 1107 11 Na 1.00 3.35 0.002772 Na+ unchanged from 1108 19 K 1.00 4.06 0.000328 K+ 400-414. 1109 37 Rb 1.00 4.32 0.000171 Rb+ 1110 55 Cs 1.00 4.82 0.000081 Cs+ 1111 12 Mg 2.00 2.91 0.875044 Mg++ 1112 20 Ca 2.00 3.47 0.449657 Ca++ 1113 38 Sr 2.00 3.82 0.118226 Sr++ 1114 56 Ba 2.00 4.18 0.047096 Ba++ 1115 1116 1117 1118 1119 1120 06 CT -0.050 3.500 0.066 C in CH3NR3+ July 2005 1121 06 CT 0.050 3.500 0.066 C in RCH2NR3+ WLJ 1122 06 CT 0.150 3.500 0.066 C in R2CHNR3+ ammonium 1123 06 CT 0.250 3.500 0.066 C in R3CNR3+ 1124 01 HC 0.100 2.500 0.030 H in CH3NR3+ 1125 07 N3 0.115 3.480 0.290 N (ArNR3+) Anilinium Ion 1126 06 CA 0.135 3.550 0.068 Cipso (ArNR3+) 1127 07 N3 0.015 3.480 0.290 N (ArNR2H+) 1128 06 CA 0.155 3.550 0.068 Cipso (ArNR2H+) 1129 1130 1151 06 C# 0.000 3.550 0.076 triene C (R2-C=) central C=C 1152 06 C# -0.115 3.550 0.076 triene C (RH-C=) central C=C 1153 01 HC 0.150 2.420 0.030 allene H 1154 06 CM -0.250 3.300 0.086 allene C1 CH2 1155 06 CM -0.100 3.300 0.086 allene C1 CHR 1156 06 CM 0.050 3.300 0.086 allene C1 CR2 1157 06 C: -0.100 3.300 0.086 allene C2 1158 06 C: 0.200 3.300 0.086 ketene C2 1159 08 O -0.250 2.960 0.210 ketene O 1160 06 C: 0.700 2.620 0.06762 CO2 Madura 2009 carbon dioxide 1161 08 O -0.350 2.930 0.188814 CO2 Madura 2009 1162 1200 06 CT 0.088 3.500 0.066 CB in N-Me HIS 1233 16 SA 0.000 3.600 0.355 S thiazole jlj0003 OPLS-AA/L 1234 06 CR 0.350 3.550 0.070 C2 thiazole jlj0003 1235 07 NB -0.400 3.250 0.170 N thiazole jlj0003 1236 06 CV 0.000 3.550 0.070 C4 thiazole jlj0003 1237 06 CW -0.150 3.550 0.070 C5 thiazole jlj0003 1239 01 HA 0.200 2.420 0.030 H4 thiazole jlj0003 1240 01 HA 0.200 2.420 0.030 H5 thiazole jlj0003 1241 1260 06 CT 0.1263 3.500 0.066 CH2 Trifluoroethanol TFE 1261 06 CT 0.5323 3.250 0.062 CF3 E Duffy Thesis 1994 1262 08 OH -0.6351 3.070 0.170 OH " 1263 01 HO 0.4286 0.00 0.000 HO " 1264 09 F -0.2057 2.940 0.061 F " 1265 01 HC 0.0825 2.500 0.030 H " 1266 1268 06 CY -0.005 3.430 0.088 CHCH=CH2 vinylcyclopropane OPLS-2020 1269 06 CM -0.170 3.550 0.076 vinylcyclopropane 1270 06 CY 0.080 3.430 0.088 CHC%CH ethynylcyclopropane OPLS-2020 1271 06 CZ -0.140 3.500 0.110 ethynylcyclopropane # # Add more charge and L-J parameters above this point. # # Summary of OPLS-AA Atom Types for Amino Acids # # Backbone entries are: # Atom Type # amide C 235 # amide O 236 # Calpha in Gly 223 # Calpha in Pro 246 # Calpha in Ala, etc. 224 # Calpha in Aib 225 # H-Calpha in all AA 140 # N sec-amide; all AA except Pro 238 # N tert-amide; Pro 239 # H-N in all AA 241 # # Side-chain entries are: # H on any saturated C is type 140 # H on any sp2 C is type 146 # AA Atom Type AA Atom Type AA Atom Type # Ala CB 135 Aib CB 135 # Val CB 137 Val CG 135 # Leu CB 136 Leu CG 137 Leu CD 135 # Ile CB 137 Ile CG1 135 Ile CG2 136 # Ile CD2 135 # Pro CB 136 Pro CG 136 Pro CD 245 # Phe CB 149 Phe CG-CZ 145 # Ser CB 157 Ser OG 154 Ser HO 155 # Thr CB 158 Thr OG 154 Thr HO 155 # Thr CG 135 # Tyr CB 149 Tyr CG-CE 145 Tyr CZ 166 # Tyr O 167 Tyr HO 168 # Trp CB 136 Trp CG 500 Trp CD (CH) 145 # Trp CD (C) 501 Trp NE 503 Trp HN 504 # Trp CE (C) 502 Trp other CH 145 # Cys CB 206 Cys SG 200 Cys HS 204 # Cyx CB 214 Cyx SG 203 # Met CB 136 Met CG 210 Met SD 202 # Met CE 209 # Asp CB 274 Asp CG 271 Asp OD 272 # Glu CB 136 Glu CG 274 Glu CD 271 # Glu OE 272 # Asn CB 136 Asn CG 235 Asn OD 236 # Asn ND 237 Asn HN 240 # Gln CB 136 Gln CG 136 Gln CD 235 # Gln OE 236 Gln NE 237 Gln HN 240 # Lys CB-CD 136 Lys CE 292 Lys NZ 287 # Lys HN 290 # Arg CB 136 Arg CG 308 Arg CD 307 # Arg NE 303 Arg HNE 304 Arg CZ 302 # Arg NN 300 Arg HNN 301 # Hid CB 505 Hid CG 508 Hid ND1 503 # Hid HND 504 Hid CE1 506 Hid HE 146 # Hid NE2 511 Hid CD2 507 Hid HD 146 # Hie CB 505 Hie CG 507 Hie ND1 511 # Hie CE1 506 Hie HE 146 Hie NE2 503 # Hie HNE 504 Hie CD2 508 Hie HD 146 # Hip CB 505 Hip CG 510 Hip ND1 512 # Hip HND 513 Hip CE1 509 Hip HE 146 # Hip NE2 512 Hip HNE 513 Hip CD2 510 # Hip HD 146 Do not modify this & next 2 lines (for BOSS) The following are the Fourier coefficients for dihedral angles - ALL ATOM. Type V1 V2 V3 V4 description 001 0.000 0.000 0.300 0.0 HC-CT-CT-HC hydrocarbon 11/99 001 0.000 0.000 0.300 0.0 HC-C -C -HC 001 0.000 0.000 0.300 0.0 HC-C=-C=-HC 001 0.000 0.000 0.300 0.0 HC-C=-C#-HC 001 0.000 0.000 0.300 0.0 HC-C=-C#-CT 001 0.000 0.000 0.300 0.0 CT-C=-C#-CT 001 0.000 0.000 0.300 0.0 CT-C=-C=-CT 001 0.000 0.000 0.300 0.0 CT-C=-C=-HC 001 0.000 0.000 0.300 0.0 CT-C#-C=-CT 001 0.000 0.000 0.300 0.0 CT-C#-C=-HC 001 0.000 0.000 0.300 0.0 H3-N3-CT-HC ammonium 001 0.000 0.000 0.300 0.0 HC-CT-CT-CT hydrocarbon 001 0.000 0.000 0.300 0.0 HC-CM-CT-CT hydrocarbon 001 0.0 0.0 0.300 0.0 HC-CT-CT-OH alcohols, ethers OPLS/2020 001 0.0 0.0 0.300 0.0 HC-CT-CT-OS alcohols, ethers AA 001 0.0 0.0 0.300 0.0 HC-CT-CO-OS alcohols, ethers AA 001 0.0 0.0 0.300 0.0 HC-CM-CT-O? alcohols, ethers AA 002 0.000 0.000 0.300 0.0 HC-CT-CT-CO acetal 002 0.000 0.000 0.300 0.0 HC-CO-CT-CT acetal 003 0.850 -0.200 0.200 0.0 CT-CT-CT-CT hydrocarbon OPLS/2020 003 0.850 -0.200 0.200 0.0 CT-CT-CT-CO hydrocarbon OPLS/2020 004 1.100 -0.200 0.200 0.0 CT-CT-CT-CT butane only OPLS/2020 005 2.0 -0.20 0.0 0.0 CT-CT-CT-OH alcohols OPLS/2020 006 1.3 -0.50 0.0 0.0 CT-CT-CT-OS ethers OPLS/2020 006 1.3 -0.50 0.0 0.0 CT-CT-CT-O? alcohols, ethers OPLS/2020 006 1.3 -0.50 0.0 0.0 CT-CT-CO-O? alcohols, ethers OPLS/2020 006 1.3 -0.50 0.0 0.0 CT-CM-CT-O? alcohols, ethers AA 007 -1.552 0.0 0.000 0.0 CT-CT-CT-OH polyols AA 008 0.0 0.0 0.3524 0.0 HC-CT-OH-HO alcohols AA 5/02 modified from 0.45 009 -0.5 0.2 0.3 0.0 CT-CT-OH-HO alcohols OPLS/2020 010 9.508 0.00 0.000 0.0 OH-CT-CT-OH diols only AA 011 12.234 0.00 0.000 0.0 OH-CT-CT-OH triols only AA 012 0.0 0.0 0.76 0.0 HC-CT-OS-C? ethers AA 012 0.0 0.0 0.76 0.0 HC-CT-OS-CA ethers AA 012 0.0 0.0 0.76 0.0 HC-CT-OS-CM ethers AA 012 0.0 0.0 0.76 0.0 HC-CM-OS-CT ethers AA 012 0.0 0.0 0.76 0.0 HC-CO-OS-CT ethers AA 012 0.0 0.0 0.76 0.0 HC-CT-OS-CO ethers AA 013 0.250 -0.25 0.500 0.0 CT-OS-CT-CT ethers AA OPLS/2020 013 0.250 -0.25 0.500 0.0 CT-OS-CM-CT ethers AA OPLS/2020 013 0.250 -0.25 0.500 0.0 CT-OS-CO-CT ethers AA OPLS/2020 014 -0.521 -2.018 1.996 0.0 CT-OS-CT-O? acetals AA (Sugars:see 150-155) 015 8.000 0.0 0.0 0.0 NT-CT-CT-OH 2-aminoethanol 6-31G* fit - wj 016 -0.550 0.0 0.0 0.0 OS-CT-CT-OS polyethers, crown ethers 017 0.0 3.37 0.0 0.30 CT-OS-CA-CA anisole JT-R 2014/04 fit to MP2/aug-c 017 0.0 3.37 0.0 0.30 CT-OS-CW-CS - JT-R 2014/04 added for 2-MeOPyrrol 018 0.0 0.0 0.0 0.0 CA-CA-CM-HC styrene - generic - JT-R remove V3 - 018 0.0 0.0 0.0 0.0 CA-CA-C=-HC styrene - generic - JT-R remove V3 - 018 0.0 0.0 -0.372 0.0 CM-C=-C=-CT diene - generic 018 0.0 0.0 -0.372 0.0 CM-C=-C=-HC diene - generic 018 0.0 0.0 -0.372 0.0 HC-C=-N=-C azadiene 018 0.0 0.0 -0.372 0.0 CM-C=-C#-HC triene - generic 018 0.0 0.0 -0.372 0.0 C#-C#-C=-HC triene - generic 018 0.0 0.0 -0.372 0.0 C#-C#-C=-CT triene - generic 018 0.0 0.0 -0.372 0.0 CM-C=-C#-CT triene - generic 018 0.0 0.0 -0.372 0.0 CA-CA-C#-HC triene - generic 019 1.423 4.055 0.858 0.0 CM-C=-C=-CM diene C=C-C=C 019 1.423 4.055 0.858 0.0 C#-C#-C=-CM triene C=C-C=C 019 1.423 4.055 0.858 0.0 C#-C#-C#-C# polyene C=C-C=C 020 0.000 0.000 0.000 0.0 CT-CT-CT-CA alkyl benzenes 020 0.000 0.000 0.000 0.0 HC-CT-CA-CA ethyl benzene, toluene 020 0.000 0.000 0.000 0.0 HC-CO-CA-CA phenylacetal 020 0.000 0.000 0.000 0.0 HC-CY-CA-CA cyclopropylbenzene 11/10 020 0.000 0.000 0.000 0.0 HC-CY-CA-NC cyclopropylpyridine 11/10 020 0.000 0.000 0.000 0.0 HC-CY-CW-NA cyclopropylpyrrole - JT-R 2014/04 020 0.000 0.000 0.000 0.0 HC-CY-CW-OA cyclopropylfuran - JT-R 2014/04 020 0.000 0.000 0.000 0.0 HC-CM-CA-NC vinylpyridine - JT-R 2014/04 020 0.000 0.000 0.000 0.0 HC-C=-CA-NC vinylpyridine - JT-R 2014/04 020 0.000 0.000 0.000 0.0 HC-CM-CP-SA vinylthiophene - JT-R 2014/04 020 0.000 0.000 0.000 0.0 HC-C=-CP-SA vinylthiophene - JT-R 2014/04 020 0.000 0.000 0.000 0.0 CA-CA-Cl-XC halogen bond 020 0.000 0.000 0.000 0.0 CA-CA-Br-XB halogen bond 020 0.000 0.000 0.000 0.0 CA-CA-I -XI halogen bond 020 0.000 0.000 0.000 0.0 ??-C?-Cl-XC halogen bond 020 0.000 0.000 0.000 0.0 ??-C?-Br-XB halogen bond 020 0.000 0.000 0.000 0.0 ??-C?-I -XI halogen bond 020 0.000 0.000 0.000 0.0 H3-N3-CA-CA anilinium 020 0.000 0.000 0.000 0.0 HC-CT-CW-?? aromatics 020 0.000 0.000 0.000 0.0 HC-CT-CP-?? aromatics 020 0.000 0.000 0.000 0.0 HC-CT-CV-?? aromatics 020 0.000 0.000 0.000 0.0 HC-CT-CR-?? aromatics 020 0.000 0.000 0.000 0.0 HC-CT-CS-?? aromatics 020 0.000 0.000 0.000 0.0 HC-CT-CQ-?? aromatics 020 0.000 0.000 0.000 0.0 HC-CT-CU-?? aromatics 020 0.000 0.000 0.000 0.0 HC-CT-CK-?? aromatics 020 0.000 0.000 0.000 0.0 HC-CT-C*-?? aromatics 020 0.000 0.000 0.000 0.0 CZ-CZ-CM-HC enynes 020 0.000 0.000 0.000 0.0 CZ-CZ-CM-CT enynes 021 0.000 0.000 0.000 0.0 CT-N3-CA-CA anilinium ion 021 0.000 0.000 0.000 0.0 CT-CT-CW-?? aromatics 021 0.000 0.000 0.000 0.0 CS-CW-CT-CT aromatics JT-R 2014/04 added to pre 021 0.000 0.000 0.000 0.0 CT-CT-CV-?? aromatics 021 0.000 0.000 0.000 0.0 CT-CT-CR-?? aromatics 021 0.000 0.000 0.000 0.0 CT-CT-CS-?? aromatics 021 0.000 0.000 0.000 0.0 CT-CT-CQ-?? aromatics 021 0.000 0.000 0.000 0.0 CT-CT-CU-?? aromatics 021 0.000 0.000 0.000 0.0 CT-CT-CK-?? aromatics 021 0.000 0.000 0.000 0.0 CT-CT-C*-?? aromatics 021 0.000 0.000 0.000 0.0 O?-CT-CA-CA benzyl alcohols & ethers 021 0.000 0.000 0.000 0.0 C?-CT-NA-C? heterocycles 021 0.000 0.000 0.000 0.0 H?-CT-NA-C? heterocycles 021 0.000 0.000 0.000 0.0 HC-CT-NS-CW heterocycles 021 0.000 0.000 0.000 0.0 C?-CT-N*-C? heterocycles 021 0.000 0.000 0.000 0.0 H?-CT-N*-C? heterocycles 021 0.000 0.000 0.000 0.0 O -C -CR-O? heterocycles 021 0.000 0.000 0.000 0.0 O -C -CR-N? heterocycles 021 0.000 0.000 0.000 0.0 CA-CA-CT-N? aromatics 021 0.000 0.000 0.000 0.0 CA-CA-CO-O? aromatics 021 0.000 0.000 0.000 0.0 CA-CA-CT-O? aromatics 021 0.000 0.000 0.000 0.0 NB-CV-CT-C VHL_3 021 0.000 0.000 0.000 0.0 CW-CV-CT-C VHL_3 021 0.000 0.000 0.000 0.0 ??-Zn-N -?? JACS 113, 8262 (91) 021 0.000 0.000 0.000 0.0 ??-Zn-O -?? JACS 113, 8262 (91) 022 0.000 0.000 0.462 0.0 HC-CT-CT-CA ethyl benzene 022 0.000 0.000 0.462 0.0 HC-CT-N3-CA anilinium 022 0.000 0.000 0.462 0.0 HC-CT-CT-CW aromatics 022 0.000 0.000 0.462 0.0 HC-CT-CT-CV aromatics 022 0.000 0.000 0.462 0.0 HC-CT-CT-CR aromatics 022 0.000 0.000 0.462 0.0 HC-CT-CT-CS aromatics 022 0.000 0.000 0.462 0.0 HC-CT-CT-CQ aromatics 022 0.000 0.000 0.462 0.0 HC-CT-CT-CU aromatics 022 0.000 0.000 0.462 0.0 HC-CT-CT-CK aromatics 022 0.000 0.000 0.462 0.0 HC-CT-CT-C* aromatics 023 0.000 -7.414 1.705 0.0 CT-S -S -CT disulfide all-atom 024 0.000 0.000 0.558 0.0 HC-CT-S -S disulfide all-atom 025 1.941 -0.836 0.935 0.0 CT-CT-S -S disulfide all-atom 026 0.000 0.000 0.480 0.0 HC-CT-SH-HS thiol all-atom (mod 11/99) 027 -0.759 -0.282 0.680 0.0 CT-CT-SH-HS thiol all-atom (mod 11/99) 028 0.000 0.000 0.452 0.0 HC-CT-CT-SH thiol all-atom 028 0.000 0.000 0.452 0.0 HC-CT-CT-SY 028 0.000 0.000 0.452 0.0 HC-CT-CT-S sulfide all-atom 029 1.262 -0.198 0.465 0.0 CT-CT-CT-SH thiol all-atom (mod 11/99) 029 1.262 -0.198 0.465 0.0 CT-CT-CT-SY (mod 11/99) 030 0.000 0.000 0.400 0.0 HC-CT-NT-H amine all-atom See also 198. 031 -1.013 -0.709 0.473 0.0 HC-CT-CT-NT amine all-atom 032 -0.190 -0.417 0.418 0.0 CT-CT-NT-H amine all-atom See 197. 032 -0.190 -0.417 0.418 0.0 CT-CT-N2-H guanidinium 032 -0.190 -0.417 0.418 0.0 CT-CT-N2-H3 guanidinium 033 2.392 -0.674 0.550 0.0 CT-CT-CT-NT amine all-atom 034 0.000 2.060 0.000 0.0 HO-OH-CA-CA phenol all-atom JT-R 2014/04 AA+CM1A 034 0.000 2.060 0.000 0.0 HO-OH-CW-CS JT-R 2014/04 added for 2-hydroxy pyrr 034 0.000 2.060 0.000 0.0 HO-OH-CP-CS JT-R 2014/04 added for 2-hydroxy thio 034 0.000 1.682 0.000 0.0 HO-OH-CM-CM enol all-atom 035 1.572 0.159 0.200 0.0 N -CT-CT-CT Chi-1 Leu OPLS-AA/M 036 -2.511 0.210 -0.200 0.0 C -N -CT-C Phi peptides AA/M 037 1.810 2.155 -0.470 0.0 N -CT-C -N Psi peptides AA/M 038 -0.682 0.130 0.338 0.0 C -N -CT-CT Phi' peptides AA/M 039 1.779 0.419 -0.110 0.0 CT-CT-C -N Psi' peptides AA/M 040 0.0 0.0 0.0 0.0 C -N -CT-HC Phi" peptides AA 041 0.000 0.000 0.000 0.0 HC-CT-C -N Psi" peptides AA, all amides 041 0.000 0.000 0.000 0.0 HC-CM-C -N 041 0.000 0.000 0.000 0.0 HC-CT-C -NM 041 0.000 0.000 0.000 0.0 HC-CM-C -NM 041 0.000 0.000 0.000 0.0 CQ-N -CT-CT 041 0.000 0.000 0.000 0.0 CQ-N -CT-CA 042 0.000 0.000 0.000 0.0 H -N -CT-?? peptides 042 0.000 0.000 0.000 0.0 H -N -CT-CT peptides 042 0.000 0.000 0.000 0.0 H -N -CT-C peptides 043 0.000 0.000 0.000 0.0 ??-CT-C -O peptides 043 0.000 0.000 0.000 0.0 CT-CT-C -O peptides 043 0.000 0.000 0.000 0.0 N -CT-C -O peptides 044 0.000 4.900 0.000 0.0 CT-C -N -H amides 044 0.000 4.900 0.000 0.0 CA-C -N -H amides 044 0.000 4.900 0.000 0.0 CS-C -N -H amides 6/8/06 044 0.000 4.900 0.000 0.0 CM-C -N -H amides 044 0.000 4.900 0.000 0.0 HC-C -N -H amides 044 0.000 4.900 0.000 0.0 CT-C -NM-CT tert. amides 2/29/04 044 0.000 4.900 0.000 0.0 O -C -NM-CT tert. amides 2/29/04 045 2.300 6.089 0.000 0.0 CT-C -N -CT amides - V1 changed to 2.3 045 2.300 6.089 0.000 0.0 CT-C -N -CA 045 2.300 6.089 0.000 0.0 HC-C -N -CT amides - V1 changed to 2.3 045 2.300 6.089 0.000 0.0 CA-C -N -CA 6/8/06 045 2.300 6.089 0.000 0.0 CS-C -N -CA 6/8/06 045 2.300 6.089 0.000 0.0 CA-C -N -CS 6/8/06 045 2.300 6.089 0.000 0.0 CS-C -N -CS 6/8/06 045 2.300 6.089 0.000 0.0 CW-C -N -CA 6/8/06 045 2.300 6.089 0.000 0.0 CA-C -N -CW 6/8/06 045 2.300 6.089 0.000 0.0 CW-C -N -CW 6/8/06 045 2.300 6.089 0.000 0.0 CS-C -N -CW 6/8/06 045 2.300 6.089 0.000 0.0 CW-C -N -CS 6/8/06 046 0.000 4.900 0.000 0.0 O -C -N -H amides wlj 6/20/97 047 0.000 6.089 0.000 0.0 O -C -N -CT amides 047 0.000 6.089 0.000 0.0 O -C -N -CA amides 047 0.000 6.089 0.000 0.0 NC-C -N -CA quanidine 11/10 047 0.000 6.089 0.000 0.0 O -C -N -CM amides 044 0.000 4.900 0.000 0.0 N -C -N -H imides 045 2.300 6.089 0.000 0.0 N -C -N -C imides 048 0.000 0.000 0.000 0.0 CT-N -CT-HC tert. amide 048 0.000 0.000 0.000 0.0 CT-N2-CT-HC tert. amide 048 0.000 0.000 0.000 0.0 CA-N -CT-HC " 048 0.000 0.000 0.000 0.0 CT-NM-CT-HC tert. amide 048 0.000 0.000 0.000 0.0 CA-NM-CT-HC " 049 0.000 0.610 0.000 0.0 CA-CA-SH-HS aromatic thiol JT-R 2014/04 AA/CM1A f 049 0.000 0.610 0.000 0.0 C?-CA-SH-HS aromatic thiol 049 0.000 0.610 0.000 0.0 CS-CW-SH-HS aromatic thiol 049 0.000 0.610 0.000 0.0 CS-CP-SH-HS aromatic thiol 050 0.850 2.660 0.000 0.0 N?-CA-SH-HS 2-thiopyridine, JT-R 2014/04 AA/CM1A 051 0.000 0.000 0.647 0.0 HC-CT-S -CT sulfide all-atom 051 0.000 0.000 0.647 0.0 HC-CT-S -CA sulfide all-atom 052 -1.565 -0.009 -0.450 0.0 CT-CT-CT-S sulfide all-atom, Met OPLS-AA/M 053 0.925 -0.576 0.677 0.0 CT-CT-S -CT sulfide all-atom 054 0.000 3.900 0.000 0.0 H -N2-CA-N2 guanidinium ion 054 0.000 3.900 0.000 0.0 H -N2-CA-CA guanidinium ion 055 0.000 7.936 0.000 0.0 CT-N2-CA-N2 methylguanidinium ion 056 0.000 0.000 0.177 0.0 HC-CT-N2-CA methylguanidinium ion 057 0.000 0.000 0.000 0.0 HC-CT-N2-H methylguanidinium ion 058 1.829 0.243 -0.498 0.0 CT-CT-N2-CA ethylguanidinium ion 059 0.000 0.000 -0.582 0.0 HC-CT-CT-N2 ethylguanidinium ion 060 0.000 0.000 -0.139 0.0 C -N -CT-HC N-methylformamide 060 0.000 0.000 -0.139 0.0 C -NM-CT-HC tertiary amide 061 0.000 0.000 0.000 0.0 HC-CT-N -H N-methylformamide 062 -1.396 -0.427 0.000 0.0 C -N -CT-CT N-ethylformamide 063 0.000 0.000 0.000 0.0 H -N -CT-CT N-ethylformamide 064 0.000 0.000 0.464 0.0 N -CT-CT-HC N-ethylformamide 065 1.964 0.000 0.659 0.0 N -CT-CT-CT N-propylformamide 062 -1.396 -0.427 0.000 0.0 C -NM-CT-CT tertiary amide 064 0.000 0.000 0.464 0.0 NM-CT-CT-HC tertiary amide 065 1.964 0.000 0.659 0.0 NM-CT-CT-CT tertiary amide 066 2.000 0.000 0.0 0.0 CM-CM-C -NM tertiary amide 066 2.000 0.000 0.0 0.0 CM-CM-C -N vinyl amides 067 0.000 0.000 0.000 0.0 HC-CT-C -O all carbonyls 067 0.000 0.000 0.000 0.0 HC-C -C -O 067 0.000 0.000 0.000 0.0 HC-CM-C -O 068 2.844 -0.361 -0.325 0.0 CT-CT-C -N propanamide OPLS-AA/M 069 0.406 1.304 0.139 0.0 CT-CT-C -O propanamide OPLS-AA/M 070 0.000 0.000 -0.100 0.0 HC-CT-CT-C all carbonyls 071 -2.060 -0.313 0.315 0.0 C -CT-CT-CT butanamide 072 6.258 -1.037 1.367 0.0 N -CT-CT-OH Chi-1 for Ser & Thr OPLS-AA/M 073 -9.000 2.000 0.800 0.0 N -CT-CT-C Central (phi) torsion for beta-3-pept 074 -5.793 0.405 0.000 0.0 C -CT-CT-OH Chi-1 for Ser & Thr OPLS-AA/M 075 1.130 -1.420 0.440 0.0 C -N -CT-CT first (theta) torsion for beta-3-pept 076 2.055 0.529 0.544 0.0 N -CT-CT-S? Chi-1 for Cys OPLS-AA/M 077 3.260 0.440 0.600 0.0 CT-CT-C -N lastl (psi) torsion for beta-3-peptid 078 -3.323 0.529 0.000 0.0 C -CT-CT-S? Chi-1 for Cys OPLS-AA/M 079 0.0 0.0 0.100 0.0 NC-CA-CT-HC 2-methylpyridine JT-R 2014/04 fit AA 080 0.000 0.000 -0.480 0.0 HC-CT-C*-CW 3-methylindole 081 0.000 0.000 0.000 0.0 HC-CT-C*-CB 3-methylindole 082 -0.714 0.000 0.000 0.0 CT-CT-C*-CW 3-ethylindole 083 0.000 0.000 0.000 0.0 CT-CT-C*-CB 3-ethylindole 084 0.000 0.000 0.419 0.0 HC-CT-CC-N? HID, HIE, HIP, 5-ethylimidazole 085 2.366 -0.262 0.505 0.0 CT-CT-CC-N? " 086 0.000 0.000 0.261 0.0 HC-CT-N3-H ammonium ion all-atom 087 0.000 0.000 0.347 0.0 CT-CT-N3-H ammonium ion all-atom 088 0.000 0.000 0.384 0.0 HC-CT-CT-N3 ammonium ion all-atom 089 2.732 -0.229 0.485 0.0 CT-CT-CT-N3 ammonium ion all-atom 090 0.000 0.000 0.000 0.0 HC-CT-NO-ON nitro compounds 091 0.000 0.820 0.000 0.0 ?T-CT-C -O carboxylate ?=C,N 091 0.000 0.820 0.000 0.0 ?T-CT-C -O2 carboxylate ?=C,N 092 0.000 0.000 -0.225 0.0 HC-CT-CT-NO nitroethane 093 -3.185 -0.825 0.493 0.0 CT-CT-CT-C carboxylate ion 094 0.0 0.0 0.0 0.0 HC-CT-C -O2 caboxylates 094 0.0 0.0 0.0 0.0 HC-CT-C -OH acids 095 0.000 0.546 0.000 0.0 CT-CT-C -O RCOOH acid 095 0.000 0.546 0.000 0.0 CA-CT-C -O RCOOH acid 096 1.000 0.546 0.450 0.0 CT-CT-C -OH RCOOH acid 097 5.260 0.820 0.0 0.0 NT-CT-C -OH neutral amino acid 098 -2.589 -1.123 0.270 0.0 HC-CT-OH-HO axial cyclohexanol 099 0.000 3.692 0.000 0.0 HO-OH-CA-NC 2-hydroxypyridine - JT-R 2014/04 fit 100 0.0 0.0 0.0 0.0 Dummy Leave Blank 101 -0.550 0.000 1.000 0.0 C -CT-CT-C dicarboxylic acid 102 0.000 5.500 0.00 0.0 O -C -OH-HO carboxylic acid - aliphatic 103 1.500 5.500 0.00 0.0 CT-C -OH-HO carboxylic acid - aliphatic 103 1.500 5.500 0.00 0.0 HC-C -OH-HO carboxylic acid - aliphatic 104 0.0 0.0 0.074 0.0 C -CT-CT-HC dicarboxylic acid 105 -0.750 -0.550 -0.250 0.0 CT-CT-C -O dicarboxylic acid 106 0.0 1.412 0.00 0.0 CT-CT-C -OH dicarboxylic acid 107 -1.737 1.251 -3.501 0.0 CT-N -CT-C Proline phi CD-N-CA-C (fit to AM1) 108 4.753 -0.734 0.00 0.0 CT-N -CT-CT " CD-N-CA-CB JT-R 2/10/97 109 2.859 2.058 -11.266 0.0 CT-CT-N -CT " chi4 CG-CD-N-CA 107 -1.737 1.251 -3.501 0.0 CT-NM-CT-C 108 4.753 -0.734 0.00 0.0 CT-NM-CT-CT 109 2.859 2.058 -11.266 0.0 CT-CT-NM-CT 110 0.0 -1.0 0.00 0.0 CT-CT-C+-CT carbocation 110 0.0 -1.0 0.00 0.0 CT-CT-C+-HC carbocation 111 0.0 0.0 0.275 0.0 HC-CT-C -CT ketone 111 0.0 0.0 0.275 0.0 HC-CT-C -CA ketone 112 0.0 0.0 0.360 0.0 HC-CT-C -HC aldehyde 112 0.0 0.0 0.360 0.0 HC-CT-C -F acyl halide 112 0.0 0.0 0.360 0.0 HC-CT-C -Cl acyl halide 112 0.0 0.0 0.360 0.0 HC-CT-C -Br acyl halide 113 0.0 0.0 0.0 0.0 CT-CT-C -F acyl halide 113 0.0 0.0 0.0 0.0 CT-CT-C -Cl acyl halide 113 0.0 0.0 0.0 0.0 CT-CT-C -Br acyl halide 114 -0.277 1.228 -0.694 0.0 CT-CT-C -O aldehyde & ketone & acyl halide 115 0.000 0.000 -0.076 0.0 HC-CT-CT-C(O) aldehyde & ketone & acyl halide 116 -1.697 -0.456 0.585 0.0 CT-CT-CT-C aldehyde & ketone & acyl halide 116 -1.697 -0.456 0.585 0.0 CA-CT-CT-C aldehyde & ketone & acyl halide 116 -1.697 -0.456 0.585 0.0 C*-CT-CT-C 117 0.0 0.0 0.0 0.0 CT-CT-C -HC aldehyde 118 1.454 -0.144 -0.775 0.0 CT-CT-C -CT ketone 119 3.000 5.500 0.00 0.0 C -C -OH-HO oxalic acid, etc. 120 2.25 0.0 0.00 0.0 CA-CT-P -OS phosphonates 121 3.5 -3.3 1.50 0.0 CT-P -OS-CT phosphonates 122 0.0 0.0 0.30 0.0 P -OS-CT-HC phosphonates 123 0.0 0.0 0.00 0.0 O2-P -OS-CT phosphonates 123 0.0 0.0 0.00 0.0 O -P -OS-CA phosphonates 123 0.0 0.0 0.00 0.0 O -P -OH-HO phosphonates 123 0.0 0.0 0.00 0.0 OH-P -OH-HO phosphonates 124 0.0 0.0 0.00 0.0 CA-CA-CT-P phosphonates 125 0.0 0.0 0.00 0.0 CA-CT-P -O2 phosphonates 126 0.0 0.0 0.25 0.0 HC-CT-P -O2 phosphonates 126 0.0 0.0 0.25 0.0 HC-CT-P -OS phosphonates 127 0.0 0.0 0.562 0.0 O2-P -OS-C? MeOPO3 (2-) mll 128 0.90 -2.93 2.64 0.0 O2-P -OS-CT dimethyl phosphate 129 0.0 2.990 0.00 0.0 CA-CA-OS-P PhOPO3 (2-) mll 130 2.0 0.0 0.0 0.0 NT-CT-CT-Cl 2-chloroethylamines 131 0.0 0.0 0.400 0.0 HC-CT-CT-Cl alkyl chloride 132 0.0 0.0 0.400 0.0 CT-CT-CT-Cl alkyl chloride 133 -0.25 0.0 0.000 0.0 Cl-CT-CT-Cl dichloride 131 0.0 0.0 0.400 0.0 HC-CT-CT-I alkyl iodide 132 0.0 0.0 0.400 0.0 CT-CT-CT-I alkyl iodide 133 0.000 0.150 0.000 0.0 CT-CT-CA-CA ethyl benzene 134 4.478 -2.1746 0.000 0.0 HO-OH-CT-CT trifluoroethanol 135 0.000 0.000 0.476 0.0 HC-CT-OH-HO trifluoroethanol 136 0.000 0.000 0.3137 0.0 F-CT-CT-HC trifluoroethanol 137 0.000 0.000 0.5401 0.0 F -CT-CT-OH trifluoroethanol 138 3.200 4.900 0.000 0.0 CT-C -OH-HO 1,2-diacid monoanion 139 -1.000 -1.900 -0.900 0.0 CT-CT-C -O 1,2-diacid monoanion 140 0.800 0.000 0.900 0.0 C -CT-CT-C 1,2-diacid monoanion 141 1.671 -4.901 0.669 0.0 H -N -SY-CA sulfonamide 142 1.362 -1.457 0.149 0.0 HC-CT-N -SY sulfonamide 143 2.074 -2.966 2.473 0.0 CT-N -SY-CA sulfonamide 144 2.929 -2.533 0.497 0.0 CT-CT-N -SY sulfonamide 145 1.656 -0.768 -0.117 0.0 CA-CA-SY-N sulfonamide 146 0.0 0.0 0.0 0.0 ??-??-SY-OY sulfonamide 146 0.0 0.0 0.0 0.0 ??-CA-SY-OY sulfonamide 146 0.0 0.0 0.0 0.0 ??-N -SY-OY sulfonamide 146 0.0 0.0 0.0 0.0 ??-CT-SY-OY sulfonamide 146 0.0 0.0 0.0 0.0 ??-CT-SY-N sulfonamide 147 0.0 0.0 0.400 0.0 HC-CT-CT-F alkyl fluoride 148 0.300 -0.4 0.400 0.0 CT-CT-CT-F alkyl fluoride 149 -2.5 0.0 0.250 0.0 F -CT-CT-F 1,2-difluoride 149 -2.5 0.0 0.250 0.0 F -CF-CF-F perfluoroalkane JPC 105, 4118 (2001) 150 -1.336 0.0 0.0 0.0 CT-CT-CT-O? hexopyranoses 151 2.674 -2.883 1.026 0.0 CT-CT-OH-HO hexopyranoses 152 9.066 0.0 0.0 0.0 OH-CT-CT-OH hexopyranoses 153 -0.375 -1.358 0.004 0.0 CT-OS-CO-OH hexopyranoses 153 -0.375 -1.358 0.004 0.0 CT-OS-CO-OS hexopyranoses 154 -1.257 -1.806 0.003 0.0 OS-CO-OH-HO hexopyranoses 155 4.319 0.0 0.0 0.0 OH-CT-CT-OS hexopyranoses 156 6.622 0.948 -1.388 -2.118 CF-CF-CF-CF perfluoroalkane JPC 105, 4118 (2001) 157 0.0 0.0 0.400 0.0 HC-CT-CT-Br alkyl bromide 158 0.0 0.0 0.400 0.0 CT-CT-CT-Br alkyl bromide 159 0.0 0.0 0.400 0.0 CA-CA-CT-Br alkyl bromide 160 0.0 21.0 0.0 0.0 O -C -X -Y improper torsion 161 0.0 5.0 0.0 0.0 Z -N -X -Y improper torsion 9/08 was 2.0 162 0.0 5.0 0.0 0.0 Z -CA-X -Y improper torsion 9/08 was 2.2 163 0.300 0.0 0.400 0.0 CF-CF-CF-F perfluoroalkane JPC 105, 4118 (2001) 164 -1.0 0.0 0.250 0.0 F -CT-CT-Cl 1,2-chlorofluoro ethane 165 0.0 7.250 0.0 0.0 ??-CA-CA-?? in aromatic ring 165 0.0 7.250 0.0 0.0 CA-CA-CA-CA 165 0.0 7.250 0.0 0.0 CA-CA-CA-CY 165 0.0 7.250 0.0 0.0 CA-CA-CA-CM 165 0.0 7.250 0.0 0.0 CA-CA-CA-HA 165 0.0 7.250 0.0 0.0 CY-CA-CA-HA 165 0.0 7.250 0.0 0.0 CM-CA-CA-HA 165 0.0 7.250 0.0 0.0 C#-CA-CA-HA 165 0.0 7.250 0.0 0.0 C=-CA-CA-HA 165 0.0 7.250 0.0 0.0 C=-CA-CA-CA 165 0.0 7.250 0.0 0.0 C=-CA-CA-CT 165 0.0 7.250 0.0 0.0 HA-CA-CA-HA 165 0.0 7.250 0.0 0.0 CA-CA-C!-CA 165 0.0 7.250 0.0 0.0 CA-CA-C!-C! 165 0.0 7.250 0.0 0.0 CA-CA-CA-C! 165 0.0 7.250 0.0 0.0 C!-CA-CA-HA 165 0.0 7.250 0.0 0.0 HA-CA-C!-C! 165 0.0 7.250 0.0 0.0 HA-CA-C!-CA 165 0.0 7.250 0.0 0.0 CA-CA-C!-NC 165 0.0 7.250 0.0 0.0 CA-C!-NC-CA 165 0.0 7.250 0.0 0.0 C!-C!-CA-NC 165 0.0 7.250 0.0 0.0 CA-C!-CA-NC 165 0.0 7.250 0.0 0.0 C!-CA-CA-NC 165 0.0 7.250 0.0 0.0 C!-C!-NC-CA 165 0.0 7.250 0.0 0.0 C!-C!-N -C 165 0.0 7.250 0.0 0.0 C!-C!-CM-C 165 0.0 7.250 0.0 0.0 NC-C!-CA-HA 165 0.0 7.250 0.0 0.0 CA-CA-CA-F 165 0.0 7.250 0.0 0.0 CA-CA-CA-Cl 165 0.0 7.250 0.0 0.0 CA-CA-CA-Br 165 0.0 7.250 0.0 0.0 CA-CA-CA-I 165 0.0 7.250 0.0 0.0 HA-CA-CA-F 165 0.0 7.250 0.0 0.0 HA-CA-CA-Cl 165 0.0 7.250 0.0 0.0 HA-CA-CA-Br 165 0.0 7.250 0.0 0.0 HA-CA-CA-I 165 0.0 7.250 0.0 0.0 CA-CA-CA-N? 165 0.0 7.250 0.0 0.0 HA-CA-CA-NT 165 0.0 7.250 0.0 0.0 HA-C=-C=-C? 165 0.0 7.250 0.0 0.0 C -C=-C=-C 165 0.0 7.250 0.0 0.0 HA-CA-CA-CT 165 0.0 7.250 0.0 0.0 CT-CA-CA-CT 165 0.0 7.250 0.0 0.0 CT-CA-CA-CA 165 0.0 7.250 0.0 0.0 C#-CA-CA-CA 165 0.0 7.250 0.0 0.0 CA-CA-CA-CB 165 0.0 7.250 0.0 0.0 HA-CA-CA-CB 165 0.0 7.250 0.0 0.0 HA-CA-CB-CB 165 0.0 7.250 0.0 0.0 HA-CA-CB-CA 165 0.0 7.250 0.0 0.0 CA-CA-CA-O? 165 0.0 7.250 0.0 0.0 HA-CA-CA-O? 165 0.0 7.250 0.0 0.0 CT-CA-CA-O? 165 0.0 7.250 0.0 0.0 O?-CA-CA-O? 165 0.0 7.250 0.0 0.0 CA-CA-CA-S? 165 0.0 7.250 0.0 0.0 HA-CA-CA-S? 165 0.0 7.250 0.0 0.0 CT-CA-CA-S? 165 0.0 7.250 0.0 0.0 S?-CA-CA-S? 165 0.0 7.250 0.0 0.0 HA-CM-C!-N? 165 0.0 7.250 0.0 0.0 HA-CM-C!-N 165 0.0 7.250 0.0 0.0 HA-CA-CA-N? 165 0.0 7.250 0.0 0.0 CT-CA-CA-N? 165 0.0 7.250 0.0 0.0 O?-CA-CA-N? 165 0.0 7.250 0.0 0.0 N?-CA-CA-N? 165 0.0 7.250 0.0 0.0 ??-CB-CB-?? 165 0.0 7.250 0.0 0.0 CA-CB-CB-CA 165 0.0 7.250 0.0 0.0 CB-CB-CB-CB 165 0.0 7.250 0.0 0.0 CB-CB-CB-CA 165 0.0 7.250 0.0 0.0 CA-CA-CB-CB 165 0.0 7.250 0.0 0.0 CB-CA-CB-CB 165 0.0 7.250 0.0 0.0 CA-CA-CB-CA 165 0.0 7.250 0.0 0.0 CA-CB-CA-CB 165 0.0 7.250 0.0 0.0 C?-CB-CB-C? 165 0.0 7.250 0.0 0.0 N?-CB-CB-C? 165 0.0 7.250 0.0 0.0 N?-CB-CB-N? 165 0.0 7.250 0.0 0.0 ??-CB-CS-?? 165 0.0 7.250 0.0 0.0 ??-CS-C -?? 165 0.0 7.250 0.0 0.0 ??-CR-CS-?? 165 0.0 7.250 0.0 0.0 ??-CS-CW-?? 165 0.0 7.250 0.0 0.0 C?-CS-CW-C? 165 0.0 7.250 0.0 0.0 C?-CS-CW-H? 165 0.0 7.250 0.0 0.0 C?-CS-CW-N? 165 0.0 7.250 0.0 0.0 HA-CS-CW-N? 165 0.0 7.250 0.0 0.0 HA-CS-CW-C? 165 0.0 7.250 0.0 0.0 HA-CS-CW-HA 165 0.0 7.250 0.0 0.0 HA-CS-CP-HA 165 0.0 7.250 0.0 0.0 HA-CW-CS-CS 165 0.0 7.250 0.0 0.0 HA-CP-CS-CS 165 0.0 7.250 0.0 0.0 OS-CP-CS-CS 165 0.0 7.250 0.0 0.0 HA-CS-CS-CW 165 0.0 7.250 0.0 0.0 HA-CS-CS-CP 165 0.0 7.250 0.0 0.0 OA-CW-CS-HA 165 0.0 7.250 0.0 0.0 HA-CS-CS-HA 165 0.0 7.250 0.0 0.0 HA-CA-CU-HA 165 0.0 7.250 0.0 0.0 HA-CW-OA-CW 165 0.0 7.250 0.0 0.0 NT-CW-OA-CW JT-R 2014/04 added for 2NH2Furan 165 0.0 7.250 0.0 0.0 ??-NC-CA-?? 165 0.0 7.250 0.0 0.0 CS-CW-OA-CW 165 0.0 7.250 0.0 0.0 OH-CW-CS-CS JT-R 2014/04 added for 2-hydroxypyr 165 0.0 7.250 0.0 0.0 OH-CW-CS-HA JT-R 2014/04 added for 2-hydroxypyr 165 0.0 7.250 0.0 0.0 OH-CW-NA-CW JT-R 2014/04 added for 2-hydroxypyr 165 0.0 7.250 0.0 0.0 SH-CW-NA-CW JT-R 2014/04 added for 2-thiolpyrro 165 0.0 7.250 0.0 0.0 SH-CW-CS-HA JT-R 2014/04 added for 2-thiolpyrro 165 0.0 7.250 0.0 0.0 SH-CW-CS-CS JT-R 2014/04 added for 2-thiolpyrro 165 0.0 7.250 0.0 0.0 S -CW-NA-CW JT-R 2014/04 added for 2-thiolpyrro 165 0.0 7.250 0.0 0.0 S -CW-CS-HA JT-R 2014/04 added for 2-thiolpyrro 165 0.0 7.250 0.0 0.0 S -CW-CS-CS JT-R 2014/04 added for 2-thiolpyrro 165 0.0 7.250 0.0 0.0 NT-CW-NA-CW JT-R 2014/04 added for 2-aminopyrro 165 0.0 7.250 0.0 0.0 NT-CW-NA-H JT-R 2014/04 added for 2-aminopyrro 165 0.0 7.250 0.0 0.0 CW-CS-CS-CW JT-R 2014/04 added for Furans 165 0.0 7.250 0.0 0.0 OA-CW-CS-CS JT-R 2014/04 added for Furans 165 0.0 7.250 0.0 0.0 CT-CW-OA-CW JT-R 2014/04 added for Furans 165 0.0 7.250 0.0 0.0 CY-CW-OA-CW JT-R 2014/04 added for Furans 165 0.0 7.250 0.0 0.0 CT-CP-SA-CP JT-R 2014/04 added for Thiophenes 165 0.0 7.250 0.0 0.0 OS-CP-SA-CP JT-R 2014/04 added for Thiophenes 165 0.0 7.250 0.0 0.0 S -CP-SA-CP JT-R 2014/04 added for Thiophenes 165 0.0 7.250 0.0 0.0 HA-CP-SA-CP JT-R 2014/04 added for Thiophenes 165 0.0 7.250 0.0 0.0 CS-CP-SA-CP JT-R 2014/04 added for Thiophenes 165 0.0 7.250 0.0 0.0 SA-CP-CS-CS JT-R 2014/04 added for Thiophenes 165 0.0 7.250 0.0 0.0 CP-CS-CS-CP JT-R 2014/04 added for Thiophenes 165 0.0 7.250 0.0 0.0 CT-CP-CS-CS JT-R 2014/04 added for Thiophenes 165 0.0 7.250 0.0 0.0 CW-CS-CB-CB 165 0.0 7.250 0.0 0.0 CW-OA-CW-OS JT-R 2014/04 added for 2MeOFuran 165 0.0 7.250 0.0 0.0 CW-OA-CW-S JT-R 2014/04 added for 2MeOFuran 165 0.0 7.250 0.0 0.0 OH-CW-CS-HA 165 0.0 7.250 0.0 0.0 OH-CW-NA-CW 165 0.0 7.250 0.0 0.0 SH-CW-NA-CW 165 0.0 7.250 0.0 0.0 SH-CW-CS-HA 165 0.0 7.250 0.0 0.0 SH-CW-CS-CS 165 0.0 7.250 0.0 0.0 S -CW-NA-CW 165 0.0 7.250 0.0 0.0 S -CW-CS-HA 165 0.0 7.250 0.0 0.0 S -CW-CS-CS 165 0.0 7.250 0.0 0.0 NT-CW-NA-CW 165 0.0 7.250 0.0 0.0 NT-CW-NA-H 165 0.0 7.250 0.0 0.0 CW-CS-CS-CW 165 0.0 7.250 0.0 0.0 OA-CW-CS-CS 165 0.0 7.250 0.0 0.0 CT-CW-OA-CW 165 0.0 7.250 0.0 0.0 CY-CW-OA-CW 165 0.0 7.250 0.0 0.0 CT-CP-SA-CP 165 0.0 7.250 0.0 0.0 OS-CP-SA-CP 165 0.0 7.250 0.0 0.0 S -CP-SA-CP 165 0.0 7.250 0.0 0.0 HA-CP-SA-CP 165 0.0 7.250 0.0 0.0 CS-CP-SA-CP 165 0.0 7.250 0.0 0.0 SA-CP-CS-CS 165 0.0 7.250 0.0 0.0 CP-CS-CS-CP 165 0.0 7.250 0.0 0.0 CT-CP-CS-CS 165 0.0 7.250 0.0 0.0 CW-CS-CB-CB 165 0.0 7.250 0.0 0.0 CW-OA-CW-OS 165 0.0 7.250 0.0 0.0 CW-OA-CW-S 165 0.0 7.250 0.0 0.0 CA-NC-CA-CA 165 0.0 7.250 0.0 0.0 C?-NC-CA-N? 165 0.0 7.250 0.0 0.0 CA-NC-CA-HA 165 0.0 7.250 0.0 0.0 C=-N=-C -HC 165 0.0 7.250 0.0 0.0 C=-N=-C -CT 165 0.0 7.250 0.0 0.0 N=-C=-CM-HC 165 0.0 7.250 0.0 0.0 CA-NC-NC-CT 165 0.0 7.250 0.0 0.0 CA-NC-NC-CA 165 0.0 7.250 0.0 0.0 CT-NC-NC-CT 165 0.0 7.250 0.0 0.0 ??-NC-CB-?? 165 0.0 7.250 0.0 0.0 C?-NC-CB-C? 165 0.0 7.250 0.0 0.0 C?-NC-CB-N? 165 0.0 7.250 0.0 0.0 ??-NA-CB-?? 165 0.0 7.250 0.0 0.0 ??-NB-CB-?? 165 0.0 7.250 0.0 0.0 ??-NB-CR-?? 165 0.0 7.250 0.0 0.0 ??-NB-CU-?? 165 0.0 7.250 0.0 0.0 C?-NA-CB-C? 165 0.0 7.250 0.0 0.0 C?-NA-CB-N? 165 0.0 7.250 0.0 0.0 C?-NB-CB-C? 165 0.0 7.250 0.0 0.0 N?-CR-SA-CW 165 0.0 7.250 0.0 0.0 CR-NB-CV-CW 165 0.0 7.250 0.0 0.0 CR-NB-CV-HA 165 0.0 7.250 0.0 0.0 CU-CW-SA-CR 165 0.0 7.250 0.0 0.0 CR-SA-CW-CV 165 0.0 7.250 0.0 0.0 HA-CW-SA-CR 165 0.0 7.250 0.0 0.0 CW-SA-CR-NB 165 0.0 7.250 0.0 0.0 SA-CR-NB-CU 165 0.0 7.250 0.0 0.0 SA-CR-NB-CV 165 0.0 7.250 0.0 0.0 CR-NB-CU-CW 165 0.0 7.250 0.0 0.0 NB-CU-CW-SA 165 0.0 7.250 0.0 0.0 CU-CW-OA-CR 165 0.0 7.250 0.0 0.0 CW-OA-CR-NB 165 0.0 7.250 0.0 0.0 OA-CR-NB-CU 165 0.0 7.250 0.0 0.0 NB-CU-CW-OA 165 0.0 7.250 0.0 0.0 NB-CU-CW-HA 165 0.0 7.250 0.0 0.0 NB-CU-CW-SA 165 0.0 7.250 0.0 0.0 NB-CV-CW-OA 165 0.0 7.250 0.0 0.0 NB-CV-CW-HA 165 0.0 7.250 0.0 0.0 NB-CV-CW-SA 165 0.0 7.250 0.0 0.0 ??-N -CB-?? 165 0.0 7.250 0.0 0.0 HA-CU-CW-?? 165 0.0 7.250 0.0 0.0 HA-CW-CU-?? 165 0.0 7.250 0.0 0.0 ??-NC-CR-?? 165 0.0 7.250 0.0 0.0 ??-NC-CQ-?? 165 0.0 7.250 0.0 0.0 C?-NC-CQ-HA 165 0.0 7.250 0.0 0.0 C?-NC-CQ-N? 165 0.0 7.250 0.0 0.0 ??-N -CQ-?? 165 0.0 7.250 0.0 0.0 C?-N -CQ-N? 165 0.0 7.250 0.0 0.0 C?-N -CQ-HA 165 0.0 7.250 0.0 0.0 H -N -CQ-?? 165 0.0 7.250 0.0 0.0 NC-CA-CB-O? 165 0.0 7.250 0.0 0.0 C!-C!-CB-O? 165 0.0 7.250 0.0 0.0 NC-C!-CB-CS 165 0.0 7.250 0.0 0.0 O?-CB-CS-NC 165 0.0 7.250 0.0 0.0 NC-CS-CS-C? 165 0.0 7.250 0.0 0.0 LP-NC-CA-CA 165 0.0 7.250 0.0 0.0 LP-NC-CA-HA 165 0.0 7.250 0.0 0.0 LP-NC-CB-CA 165 0.0 7.250 0.0 0.0 LP-NC-NC-CA 165 0.0 7.250 0.0 0.0 LP-NB-CR-NA 165 0.0 7.250 0.0 0.0 LP-NB-CV-CW 165 0.0 7.250 0.0 0.0 LP-NB-CR-?? 165 0.0 7.250 0.0 0.0 LP-NB-CV-?? 165 0.0 7.250 0.0 0.0 LP-NB-NA-CW 165 0.0 7.250 0.0 0.0 LP-NB-NA-?? 166 0.0 2.80 0.0 0.0 ??-CW-NA-?? 167 0.0 4.65 0.0 0.0 ??-NA-CR-?? 168 0.0 10.0 0.0 0.0 HA-CR-NB-?? 168 0.0 10.0 0.0 0.0 N?-CR-NB-C? 168 0.0 10.0 0.0 0.0 ??-CR-NB-?? 168 0.0 10.0 0.0 0.0 ??-CW-NB-?? 168 0.0 10.0 0.0 0.0 ??-CR-NA-?? 168 0.0 10.0 0.0 0.0 HA-CR-NA-?? 168 0.0 10.0 0.0 0.0 N?-CR-NA-C? 168 0.0 10.0 0.0 0.0 ??-CR-NC-?? 168 0.0 10.0 0.0 0.0 ??-CK-NB-?? 168 0.0 10.0 0.0 0.0 ??-CK-NA-?? 168 0.0 10.0 0.0 0.0 ??-CK-NC-?? 168 0.0 10.0 0.0 0.0 ??-NA-NB-?? 168 0.0 10.0 0.0 0.0 ??-NB-NB-?? 169 0.0 4.80 0.0 0.0 ??-NB-CV-?? 170 0.0 10.75 0.0 0.0 ??-CW-CV-?? 170 0.0 10.75 0.0 0.0 C?-CW-CV-C? 170 0.0 10.75 0.0 0.0 C?-CW-CV-HA 170 0.0 10.75 0.0 0.0 HA-CW-CV-C? 170 0.0 10.75 0.0 0.0 HA-CW-CV-HA 170 0.0 10.75 0.0 0.0 ??-CW-CW-?? 170 0.0 10.75 0.0 0.0 C?-CW-CW-C? 170 0.0 10.75 0.0 0.0 N?-CW-CW-N? 170 0.0 10.75 0.0 0.0 C?-CW-CW-HA 170 0.0 10.75 0.0 0.0 N?-CW-CW-HA 170 0.0 10.75 0.0 0.0 H?-CW-CW-C? 170 0.0 10.75 0.0 0.0 H?-CW-CW-HA 170 0.0 10.75 0.0 0.0 HA-CW-CW-HA 170 0.0 10.75 0.0 0.0 SA-CW-CW-HA 170 0.0 10.75 0.0 0.0 SA-CW-CU-HA 170 0.0 10.75 0.0 0.0 SA-CW-CV-HA 170 0.0 10.75 0.0 0.0 SA-CP-CS-HA 170 0.0 10.75 0.0 0.0 SA-CP-CP-HA 171 0.0 5.00 0.0 0.0 ??-NA-CW-?? 171 0.0 5.00 0.0 0.0 C?-NA-CW-C? 171 0.0 5.00 0.0 0.0 N?-NA-CW-C? 171 0.0 5.00 0.0 0.0 C?-NA-CW-H? 171 0.0 5.00 0.0 0.0 N?-NA-CW-H? 171 0.0 5.00 0.0 0.0 H -NA-CW-?? 171 0.0 5.00 0.0 0.0 H -NA-CR-?? 171 0.0 5.00 0.0 0.0 H -NA-CB-?? 171 0.0 5.00 0.0 0.0 H -NA-CB-?? 171 0.0 5.00 0.0 0.0 H -NA-CW-C! 171 0.0 5.00 0.0 0.0 CW-NA-CW-CS 171 0.0 5.00 0.0 0.0 H -NA-CW-CS 171 0.0 5.00 0.0 0.0 CW-NA-CW-C! 171 0.0 5.00 0.0 0.0 HA-CW-NA-CW 171 0.0 5.00 0.0 0.0 H -NA-CW-HA 171 0.0 5.00 0.0 0.0 CT-NS-CW-C! 171 0.0 5.00 0.0 0.0 CS-CW-NS-CW 171 0.0 5.00 0.0 0.0 CT-NS-CW-CS 171 0.0 5.00 0.0 0.0 HA-CW-NS-CW 171 0.0 5.00 0.0 0.0 HA-CW-NS-CT 172 0.0 13.05 0.0 0.0 ??-C*-CW-?? 173 0.0 3.35 0.0 0.0 ??-C*-CB-?? 174 0.0 7.00 0.0 0.0 ??-CA-CB-?? 174 0.0 7.00 0.0 0.0 C?-CA-CB-C? 174 0.0 7.00 0.0 0.0 N?-CA-CB-N? 174 0.0 7.00 0.0 0.0 C?-CA-CB-N? 174 0.0 7.00 0.0 0.0 N?-CA-CB-C? 174 0.0 7.00 0.0 0.0 ??-C -CB-?? 174 0.0 7.00 0.0 0.0 O -C -CB-C? 174 0.0 7.00 0.0 0.0 N?-C -CB-N? 174 0.0 7.00 0.0 0.0 O -C -CB-N? 174 0.0 7.00 0.0 0.0 N?-C -CB-C? 175 0.0 6.0 0.0 0.0 ??-CB-CN-?? 176 0.0 3.05 0.0 0.0 ??-NA-CN-?? 177 0.0 3.0 0.0 0.0 ??-CW-NA-?? 177 0.0 3.0 0.0 0.0 CW-CW-N -C 178 -1.42 -0.62 0.1 0.0 CT-CT-OS-P in methyl ethyl phosphate 179 0.000 3.80 0.0 0.0 NC-CA-NT-H 2-amino pyridine, JT-R 2014/04 fit AA 179 0.000 3.80 0.0 0.0 N?-CA-NT-H aniline-like 179 0.000 3.80 0.0 0.0 N?-CA-N2-H aniline-like 180 0.000 0.000 0.1320 0.0 HC-CT-C -OS esters 181 4.669 5.124 0.0000 0.0 CT-C -OS-CT esters 181 4.669 5.124 0.0000 0.0 OS-C -OS-CT carbonates - tentative 181 4.669 5.124 0.0000 0.0 HC-C -OS-CT esters 182 0.000 5.124 0.0000 0.0 O -C -OS-CT esters 183 0.000 0.000 0.1980 0.0 C -OS-CT-HC esters 184 0.000 0.000 -0.5530 0.0 CT-CT-C -OS esters 185 -1.220 -0.126 0.4220 0.0 CT-CT-OS-C esters 186 1.000 0.0 0.0 0.0 CA-CT-CT-N3 phenethylammonium - JACS 119,12292(97 187 -0.800 0.0 0.0 0.0 CA-CT-CT-NT phenethylamines - fit " 188 0.0 0.40 0.0 0.0 CT-CT-NO-ON nitroethane 189 0.0 1.15 0.0 0.0 CA-CA-NO-ON nitrobenzene 190 0.000 1.620 0.000 -0.44 N2-CA-CA-CA benzamidine; fit to 6-31G* 8/02 191 0.000 3.651 0.000 0.0 CT-NY-CA-NC neutral arg 192 0.000 4.000 0.000 0.0 CT-CT-NT-H azetidine - 4 membered cyclic amines 193 0.200 -0.417 0.418 0.0 CT-CT-NT-H pyrrolidine 5 membered cyclic amines 199 0.416 -0.128 0.695 0.0 CT-NT-CT-CT amine (repeated here so taken first b 194 1.536 -0.128 0.695 0.0 CT-NT-CT-CT exocyclic amines 195 1.464 -0.128 0.695 0.0 CT-NT-CT-CT exocyclic 1,4-diamines 196 0.819 -0.417 0.418 0.0 CT-CT-NT-H cyclic amines 197 1.522 -0.417 0.418 0.0 CT-CT-NT-H cyclic 1,4-diamines 198 11.035 -0.968 0.270 0.0 NT-CT-CT-NT amine all-atom 199 0.416 -0.128 0.695 0.0 CT-NT-CT-CT amine all-atom 200 0.0 0.0 0.56 0.0 HC-CT-NT-CT amine all-atom 200 0.0 0.0 0.56 0.0 HC-CT-NT-CA amine all-atom 201 1.244 0.000 0.167 0.0 CT-CT-CW-NA 2-alkyl pyrrole - JT-R 2014/04 AA/CM1 202 0.900 0.230 -0.505 0.0 CT-C=-C=-CM 2-Me-1,3-butadiene 202 0.900 0.230 -0.505 0.0 CT-C=-C -O? 2-Me-1,3-butadiene-like 202 0.900 0.230 -0.505 0.0 CT-CM-C -O? 2-Me-1,3-butadiene-like 203 0.8 -3.0 0.0 0.0 CT-C -C=-CM methyl vinyl ketone 204 3.2 -3.0 0.0 0.0 CM-C=-C -OH acrylic acid 204 3.2 -3.0 0.0 0.0 CM-CM-C -OH acrylic acid-like 204 3.2 -3.0 0.0 0.0 C#-C#-C -OH acrylic acid-like 205 2.5 6.0 0.0 0.0 CM-C=-C -O acrolein 205 2.5 6.0 0.0 0.0 CM-CM-C -O acrolein-like 205 2.5 6.0 0.0 0.0 C#-C#-C -O acrolein-like 206 0.0 0.2 0.0 0.0 CA-CA-C -CT aryl ketone 206 0.0 0.2 0.0 0.0 CA-CA-C -HC aryl aldehyde 207 0.0 2.100 0.0 0.0 CA-CA-N -?? N-phenylamide 207 0.0 2.100 0.0 0.0 CA-CA-N -H N-phenylamide 207 0.0 2.100 0.0 0.0 CA-CA-N -C N-phenylamide 207 0.0 2.100 0.0 0.0 CA-CA-N -CT N-phenylamide 207 0.0 2.100 0.0 0.0 CA-CA-N -CR diarylamine 207 0.0 2.100 0.0 0.0 CA-CA-N -CW diarylamine 207 0.0 2.100 0.0 0.0 CA-CA-NT-CR diarylamine 207 0.0 2.100 0.0 0.0 CA-CA-NT-CW diarylamine 207 0.0 2.100 0.0 0.0 SA-CR-N -CA diarylamine 207 0.0 2.100 0.0 0.0 SA-CR-NT-CA diarylamine 207 0.0 2.100 0.0 0.0 NB-CR-N -CA diarylamine 207 0.0 2.100 0.0 0.0 NB-CR-NT-CA diarylamine 207 0.0 2.100 0.0 0.0 NB-CR-N3-CA diarylamine 207 0.0 2.100 0.0 0.0 SA-CR-N -H diarylamine 207 0.0 2.100 0.0 0.0 SA-CR-NT-H diarylamine 207 0.0 2.100 0.0 0.0 NB-CR-N -H diarylamine 207 0.0 2.100 0.0 0.0 NB-CR-N -CT diarylamine 207 0.0 2.100 0.0 0.0 NB-CR-N3-CT diarylamine 207 0.0 2.100 0.0 0.0 NB-CR-NT-H diarylamine 207 0.0 2.100 0.0 0.0 OA-CR-N -CA diarylamine 207 0.0 2.100 0.0 0.0 OA-CR-N -H diarylamine 207 0.0 2.100 0.0 0.0 OA-CW-N -CA diarylamine 207 0.0 2.100 0.0 0.0 OA-CW-N -H diarylamine 207 0.0 2.100 0.0 0.0 SA-CW-N -CA diarylamine 207 0.0 2.100 0.0 0.0 SA-CW-N -H diarylamine 207 0.0 2.100 0.0 0.0 CA-CA-N -CQ diarylamine 207 0.0 2.100 0.0 0.0 CA-CA-NT-CQ diarylamine 208 0.0 2.100 0.0 0.0 CA-CA-C -O aryl carbonyl 208 0.0 2.100 0.0 0.0 CA-CA-C -OS aryl acid, ester 208 0.0 2.100 0.0 0.0 CA-CA-C -OH aryl acid, ester 208 0.0 2.100 0.0 0.0 CS-CS-C -O aryl carbonyl 6/8/06 208 0.0 2.100 0.0 0.0 CW-CS-C -O aryl carbonyl 6/8/06 208 0.0 2.100 0.0 0.0 CS-CS-C -S= aryl carbonyl 6/8/06 208 0.0 2.100 0.0 0.0 CW-CS-C -S= aryl carbonyl 6/8/06 209 0.0 2.500 0.0 0.0 CA-CA-OS-C phenyl acetate 210 0.000 5.000 0.00 0.0 O -C -OH-HO benzoic acids 210 0.000 5.000 0.00 0.0 O -C -OS-CT benzoic esters 211 4.000 5.000 0.00 0.0 CA-C -OH-HO benzoic acids 211 4.000 5.000 0.00 0.0 CA-C -OS-CT benzoic esters 212 0.000 5.000 0.000 0.0 O -C -OS-CA phenyl acetate 213 1.500 5.000 0.000 0.0 CT-C -OS-CA phenyl acetate 214 0.000 1.100 0.0 0.0 CA-CA-C -N aryl amides 214 0.000 1.100 0.0 0.0 CS-CS-C -N aryl amides 6/8/06 214 0.000 1.100 0.0 0.0 CW-CS-C -N aryl amides 6/8/06 215 0.0 2.133 0.0 0.0 CA-CA-NT-H aniline JT-R 2014/04 fit AA to MP2/au 215 0.0 2.133 0.0 0.0 CA-CA-N2-H aniline JT-R 2014/04 fit AA to MP2/au 215 0.0 2.133 0.0 0.0 CS-CW-NT-H aniline-like 2014/04 JT-R copy for 2- 215 0.0 2.133 0.0 0.0 ??-CA-N2-H aniline-like 215 0.0 2.133 0.0 0.0 ??-CQ-N2-H aniline-like 215 0.0 2.133 0.0 0.0 CB-CA-N2-H aniline-like 215 0.0 2.133 0.0 0.0 SA-CR-N -H aniline-like 215 0.0 2.133 0.0 0.0 OA-CR-N -H aniline-like 216 0.0 3.880 0.0 0.15 CA-CA-NT-CT substituted-aniline JT-R 2014/04 AA/C 216 0.0 3.880 0.0 0.15 CS-CW-NT-CT substituted-aniline JT-R 2014/04 copy 217 2.817 -0.169 0.543 0.0 CT-CM-CT-CT alkenes 218 0.346 0.405 -0.904 0.0 CM-CM-CT-CT alkenes 218 0.346 0.405 -0.904 0.0 C#-C#-CT-CT alkenes 218 0.346 0.405 -0.904 0.0 C=-CM-CT-CT alkenes 218 0.346 0.405 -0.904 0.0 C=-C=-CT-CT alkenes - guess 219 0.0 3.431 0.0 0.0 CM-CM-CA-CA styrene JT-R 2014/04 fit to MP2/aug-c 219 0.0 3.431 0.0 0.0 CM-C=-CA-CA styrene JT-R 2014/04 to MP2/aug-ccpVT 219 0.0 3.431 0.0 0.0 CM-CM-CW-CS vinyl pyrrole JT-R 2014/04 219 1.241 3.353 -0.286 0.0 C#-C#-CA-CA stilbene 220 0.205 -0.531 0.000 0.0 CT-CM-CA-CA 1-methylstyrene 220 0.205 -0.531 0.000 0.0 CT-C#-CA-CA 1-methylstyrene 221 0.0 30.0 0.0 0.0 Z -CM-X -Y improper torsion 222 0.0 14.0 0.0 0.0 ??-CM-CM-?? alkene 222 0.0 14.0 0.0 0.0 ??-C#-C#-?? alkene 222 0.0 14.0 0.0 0.0 CT-CM-CM-CT alkene 222 0.0 14.0 0.0 0.0 CT-CM-C=-CT alkene 222 0.0 14.0 0.0 0.0 CT-CM-C=-HC alkene 222 0.0 14.0 0.0 0.0 HC-CM-C=-HC alkene 222 0.0 14.0 0.0 0.0 HC-CM-C=-CT alkene 222 0.0 14.0 0.0 0.0 CT-CM-CM-HC alkene 222 0.0 14.0 0.0 0.0 CA-CM-CM-HC alkene 222 0.0 14.0 0.0 0.0 CA-C=-CM-HC alkene 222 0.0 14.0 0.0 0.0 CA-C=-CM-CT alkene 222 0.0 14.0 0.0 0.0 C -CM-CM-HC alkene 222 0.0 14.0 0.0 0.0 HC-CM-CM-HC alkene 222 0.0 14.0 0.0 0.0 HC-CM-C=-C= alkene 222 0.0 14.0 0.0 0.0 CT-CM-C=-C= alkene 222 0.0 14.0 0.0 0.0 HC-C#-C#-HC triene 222 0.0 14.0 0.0 0.0 HC-C#-C#-CT triene 222 0.0 14.0 0.0 0.0 CT-C#-C#-CT triene 222 0.0 14.0 0.0 0.0 C=-C#-C#-C= triene 222 0.0 14.0 0.0 0.0 C#-C#-C#-C= triene 222 0.0 14.0 0.0 0.0 C#-C#-C#-CA triene 222 0.0 14.0 0.0 0.0 C#-C#-C#-CT triene 222 0.0 14.0 0.0 0.0 C#-C#-C#-HC triene 222 0.0 14.0 0.0 0.0 HC-C#-C#-C= triene 222 0.0 14.0 0.0 0.0 CT-C#-C#-C= triene 222 0.0 14.0 0.0 0.0 CA-C#-C#-HC triene 222 0.0 14.0 0.0 0.0 CA-C#-C#-CT triene 222 0.0 14.0 0.0 0.0 CA-C#-C#-C= triene 222 0.0 14.0 0.0 0.0 CA-C#-C#-CA triene 222 0.0 14.0 0.0 0.0 C#-C=-CM-HC triene 222 0.0 14.0 0.0 0.0 C#-C=-CM-CT triene 222 0.0 14.0 0.0 0.0 CZ-CM-CM-HC enyne 222 0.0 14.0 0.0 0.0 CZ-CM-CM-CT enyne 222 0.0 14.0 0.0 0.0 CZ-CM-CM-C? enyne 222 0.0 14.0 0.0 0.0 Cl-CM-CM-HC chloroalkene 222 0.0 14.0 0.0 0.0 HC-CM-CM-OS vinyl ether 222 0.0 14.0 0.0 0.0 CT-CM-CM-OS vinyl ether 222 0.0 14.0 0.0 0.0 SY-CM-CM-HC vinyl sulfone 222 0.0 14.0 0.0 0.0 SY-CM-CM-CT vinyl sulfone 222 0.0 14.0 0.0 0.0 HC-CM-CM-OH vinyl alcohol 222 0.0 14.0 0.0 0.0 CT-CM-CM-OH vinyl alcohol 222 0.0 14.0 0.0 0.0 C -CM-CM-N conj. amide 222 0.0 14.0 0.0 0.0 C -C=-CM-N conj. amide 222 0.0 14.0 0.0 0.0 CT-C -NC-CT imine 222 0.0 14.0 0.0 0.0 HC-C -NC-H imine 222 0.0 14.0 0.0 0.0 N -C -NC-H quanidine 222 0.0 14.0 0.0 0.0 N -C -NC-CT quanidine 222 0.0 14.0 0.0 0.0 N -C -NC-CA quanidine 222 0.0 14.0 0.0 0.0 N -C -NC-CZ quanidine 222 0.0 14.0 0.0 0.0 CT-C -NC-O? oxime 222 0.0 14.0 0.0 0.0 HC-C -NC-O? oxime 223 0.0 2.17 0.0 0.0 CA-C!-C -CA biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-NA-NB biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-NA-CW biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-CW-C? biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-CW-NA biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-CS-C? biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-CM-C? biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-CU-C? biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-CU-NB biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-CV-C? biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-CV-NB biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-CR-OA biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-CW-SA biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-CR-SA biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-N -C biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-N -CM biphenyl-like 223 0.0 2.17 0.0 0.0 NC-C!-N -C biphenyl-like 223 0.0 2.17 0.0 0.0 NC-C!-N -CM biphenyl-like 223 0.0 2.17 0.0 0.0 CS-CS-CS-N? biphenyl-like 223 0.0 2.17 0.0 0.0 OS-CS-CS-C? biphenyl-like 223 0.0 2.17 0.0 0.0 OS-CS-CS-N? biphenyl-like 223 0.0 2.17 0.0 0.0 NA-CS-CS-C? biphenyl-like 223 0.0 2.17 0.0 0.0 NA-CS-CS-N? biphenyl-like 223 0.0 2.17 0.0 0.0 CW-CV-CS-C? biphenyl-like 223 0.0 2.17 0.0 0.0 CW-CV-CS-N? biphenyl-like 223 0.0 2.17 0.0 0.0 NB-CV-CS-C? biphenyl-like 223 0.0 2.17 0.0 0.0 NB-CV-CS-N? biphenyl-like 223 0.0 2.17 0.0 0.0 N?-CR-CS-C? biphenyl-like 223 0.0 2.17 0.0 0.0 N?-CR-CW-C? biphenyl-like 223 0.0 2.17 0.0 0.0 ??-N -CU-?? biphenyl-like 223 0.0 2.17 0.0 0.0 ??-N -CW-?? biphenyl-like 223 0.0 2.17 0.0 0.0 ??-N -CS-?? biphenyl-like 223 0.0 2.17 0.0 0.0 ??-CM-CU-?? biphenyl-like 223 0.0 2.17 0.0 0.0 ??-CM-CW-?? biphenyl-like 223 0.0 2.17 0.0 0.0 ??-CM-CS-?? biphenyl-like 223 0.0 2.17 0.0 0.0 NC-C!-CU-C? biphenyl-like 223 0.0 2.17 0.0 0.0 NC-C!-CU-N? biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-CU-C? biphenyl-like 223 0.0 2.17 0.0 0.0 CA-C!-CU-N? biphenyl-like 224 -1.6 14.0 0.0 0.0 Cl-CM-CM-Cl chloroalkene 225 0.000 0.000 0.300 0.0 HC-CT-P+-CT phosphonium ion 226 0.000 0.000 0.300 0.0 HC-CT-CT-P+ " 227 1.000 -0.500 0.500 0.0 CT-CT-P+-CT " 228 3.132 -1.491 2.744 0.0 CK-N*-CT-OS Ping added,nucleoside 229 2.756 -0.872 -3.680 0.0 CK-NA-CT-CT Ping added,nucleoside 230 0.797 4.193 -0.564 -0.282 CM-CM-CA-NC vinylpyridine - JT-R 2014/04 fit AA t 230 0.797 4.193 -0.564 -0.282 CM-C=-CA-NC vinylpyridine - JT-R 2014/04 fit AA t 231 3.0 3.0 0.0 0.0 C -NC-OH-HO oxime B3LYP/6-31G* 231 3.0 3.0 0.0 0.0 C -NC-OS-CT oxime 11/00 232 -3.5 3.0 0.0 0.0 CM-CM-OS-CT vinyl ether 232 -3.5 3.0 0.0 0.0 C=-CM-OS-CT vinyl ether 233 0.500 0.0 0.0 0.0 CM-CM-CT-F allyl CF3 233 0.500 0.0 0.0 0.0 CM-CM-CT-O? allyl alcohols, ethers 233 0.500 0.0 0.0 0.0 C=-CM-CT-O? allyl alcohols, ethers 233 0.500 0.0 0.0 0.0 CM-C=-CT-O? allyl alcohols, ethers 234 -0.9 0.0 0.0 0.0 CM-CT-OH-HO allyl alcohols 234 -0.9 0.0 0.0 0.0 C=-CT-OH-HO allyl alcohols 235 0.0000 0.0000 0.3500 0.0 HC-CT-SY-OY sulfone 235 0.0000 0.0000 0.3500 0.0 HC-CT-SY-OH sulfonic acid 236 0.0000 0.0000 0.3500 0.0 HC-CT-SY-CT sulfone 236 0.0000 0.0000 0.3500 0.0 HC-CT-SY-CA sulfone 237 0.0 0.0 0.0 0.0 CT-CT-SY-CT sulfone 238 0.0 0.0 0.0 0.0 CT-CT-SY-OY sulfone 239 0.0 0.0 0.3500 0.0 HC-CT-CT-SY sulfone 240 0.0 0.0 0.3017 0.0 HC-CT-N3-CT 2ary ammonium 241 1.4379 -0.1238 0.2639 0.0 CT-CT-N3-CT 2ary ammonium 242 0.0 0.0 0.0 0.0 ??-CT-CZ-NZ nitriles 242 0.0 0.0 0.0 0.0 ??-CA-CZ-NZ nitriles 242 0.0 0.0 0.0 0.0 ??-C#-CZ-NZ nitriles 242 0.0 0.0 0.0 0.0 ??-CT-NZ-CZ isonitriles 242 0.0 0.0 0.0 0.0 HC-CT-NZ-CZ isonitriles 242 0.0 0.0 0.0 0.0 ??-CA-NZ-CZ isonitriles 242 0.0 0.0 0.0 0.0 CA-CA-NZ-CZ isonitriles 243 0.0 0.0 0.0 0.0 ??-CZ-CZ-?? alkynes 244 0.0 0.0 0.0 0.0 ??-CT-CZ-CZ alkynes 244 0.0 0.0 0.0 0.0 CT-CT-CZ-CZ alkynes 244 0.0 0.0 0.0 0.0 HC-CT-CZ-CZ alkynes 244 0.0 0.0 0.0 0.0 HC-CZ-CZ-CT alkynes 244 0.0 0.0 0.0 0.0 CT-CZ-CZ-CT alkynes 244 0.0 0.0 0.0 0.0 CM-CZ-CZ-HC alkynes 244 0.0 0.0 0.0 0.0 CM-CM-CZ-CZ alkynes 244 0.0 0.0 0.0 0.0 CT-CZ-CZ-CM alkynes 244 0.0 0.0 0.0 0.0 CT-CZ-CZ-C# alkynes 244 0.0 0.0 0.0 0.0 HC-CZ-CZ-C# alkynes 245 0.0 -0.9 0.0 0.0 CA-CA-SY-CT sulfone 10/00 B3LYP PhSO2Me 246 -0.75 0.0 0.0 0.0 CT-SY-OH-HO sulfonic acid 7/08 B3LYP 247 0.75 0.0 0.0 0.0 OY-SY-OH-HO sulfonic acid 7/08 B3LYP 247 0.75 0.0 0.0 0.0 CA-CT-OH-HO benzyl alcohols OPLS/2020 248 2.0 0.0 0.0 0.0 CA-SY-OH-HO sulfonic acid 7/08 B3LYP 249 0.071 0.0 0.188 0.0 NA-CW-CT-HC 2-alkylpyrrole JT-R 2014/04 fit AA/C 250 -1.50 -1.50 0.0 0.0 CR-NA-CT-OS imidazoles, indoles, purines 250 -1.50 -1.50 0.0 0.0 CR-N*-CT-OS imidazoles, indoles, purines 251 -1.50 -1.50 0.0 0.0 CK-NA-CT-OS imidazoles, indoles, purines 251 -1.50 -1.50 0.0 0.0 CK-N*-CT-OS imidazoles, indoles, purines 252 1.50 -1.50 0.0 0.0 C?-NA-CT-OS imidazoles, indoles, purines 252 1.50 -1.50 0.0 0.0 C?-N*-CT-OS imidazoles, indoles, purines 253 -1.00 -0.35 0.0 0.0 CR-NA-CT-CT imidazoles, indoles, purines 253 -1.00 -0.35 0.0 0.0 CR-N*-CT-CT imidazoles, indoles, purines 254 -1.00 -0.35 0.0 0.0 CK-NA-CT-CT imidazoles, indoles, purines 254 -1.00 -0.35 0.0 0.0 CK-N*-CT-CT imidazoles, indoles, purines 255 1.00 -0.35 0.0 0.0 C?-NA-CT-CT imidazoles, indoles, purines 255 1.00 -0.35 0.0 0.0 C?-N*-CT-CT imidazoles, indoles, purines 256 -0.50 -1.50 1.0 0.0 N?-CT-OS-CT imidazoles, indoles, purines 257 0.00 -1.876 0.0 0.0 C?-NA-CT-OS Ping added for chi in nucleoside 258 0.00 -0.576 0.0 0.0 C?-NA-CT-CT Ping added for .. 259 1.10 -2.2 0.3 0.0 NA-CW-CY-CY 2-cyclopropyl pyrrole JT-R 2014/04 - 260 0.0 0.0 0.0 0.0 ??-CY-CY-?? small ring 260 0.0 0.0 0.0 0.0 ??-CY-N$-?? small ring 260 0.0 0.0 0.0 0.0 ??-CY-C$-?? small ring 260 0.0 0.0 0.0 0.0 CY-CY-C$-N$ small ring 260 0.0 0.0 0.0 0.0 CY-CY-C$-O small ring 260 0.0 0.0 0.0 0.0 ??-CY-S -?? small ring 260 0.0 0.0 0.0 0.0 CY-CY-N$-?? small ring 260 0.0 0.0 0.0 0.0 HC-CY-N$-C? small ring 260 0.0 0.0 0.0 0.0 HC-CY-C$-O small ring 260 0.0 0.0 0.0 0.0 HC-CY-C$-SA small ring JT-R 2014/04 copy for cPr- 260 0.0 0.0 0.0 0.0 HC-CY-C$-N$ small ring 260 0.0 0.0 0.0 0.0 N -CY-CY-?? small ring 260 0.0 0.0 0.0 0.0 CY-CY-N -H small ring 260 0.0 0.0 0.0 0.0 C$-CY-N -H small ring 260 0.0 0.0 0.0 0.0 HC-CY-N -C small ring 260 0.0 0.0 0.0 0.0 HC-CY-N -H small ring 260 0.0 0.0 0.0 0.0 C?-N$-CT-C? small ring 260 0.0 0.0 0.0 0.0 C?-N$-CT-HC small ring 261 2.300 6.089 0.000 0.0 CY-C$-N$-CT small ring amides 261 2.300 6.089 0.000 0.0 CY-C$-N$-CY small ring amides 261 2.300 6.089 0.000 0.0 CY-N -CT-CT small ring amides 261 2.300 6.089 0.000 0.0 CY-C$-N$-CA small ring amides 262 0.000 4.900 0.000 0.0 O -C$-N$-H small ring amides 262 0.000 4.900 0.000 0.0 CY-C$-N$-H small ring amides 263 0.000 6.089 0.000 0.0 O -C$-N$-CT small ring amides 263 0.000 6.089 0.000 0.0 O -C$-N$-CA small ring amides 263 0.000 6.089 0.000 0.0 O -C -N -CY small ring amides 264 -1.396 -0.427 0.000 0.0 C -N -CY-CY small ring 264 -1.396 -0.427 0.000 0.0 C -N -CY-C$ small ring 265 0.000 20.000 0.000 0.0 O -C$-N$-CY small ring amides 266 0.000 0.000 0.000 0.0 HC-CY-CY-HC small ring 266 0.000 0.000 0.000 0.0 HC-CY-CY-CY small ring 266 0.000 0.000 0.000 0.0 CT-CY-CY-CY small ring 266 0.000 0.000 0.000 0.0 CA-CY-CY-CY small ring 266 0.000 0.000 0.000 0.0 CM-CY-CY-CY small ring 266 0.000 0.000 0.000 0.0 HC-CY-CY-CT small ring 266 0.000 0.000 0.000 0.0 HC-CY-CY-CA small ring 266 0.000 0.000 0.000 0.0 HC-CY-CY-CW small ring 266 0.000 0.000 0.000 0.0 HC-CY-CY-CM small ring 266 0.000 0.000 0.000 0.0 CT-CY-CY-CT small ring 266 0.000 0.000 0.000 0.0 CY-CY-CY-CY small ring 266 0.000 0.000 0.000 0.0 CA-CY-CY-CT small ring 266 0.000 0.000 0.000 0.0 CA-CY-CY-CM small ring 267 0.000 0.000 0.300 0.0 HC-CT-CY-CY small ring 267 0.000 0.000 0.300 0.0 HC-CT-CY-CT small ring 268 -0.70 3.60 0.0 0.0 CM-CM-CW-NA JT-R 2014/04 fit AA/CM1A to MP2/aug- 269 0.0 -1.5 0.1 0.0 HO-OH-CW-NA JT-R 2014/04 fit AA/CM1A to MP2/aug-c 270 0.0 0.0 -0.372 0.0 HC-CT-CM-CM alkenes all-atom also see 217 270 0.0 0.0 -0.372 0.0 HC-CT-C#-C# alkenes all-atom also see 217 270 0.0 0.0 -0.372 0.0 HC-CT-CM-C= alkenes all-atom also see 217 270 0.0 0.0 -0.372 0.0 HC-CT-C=-C= alkenes all-atom also see 217 270 0.0 0.0 -0.372 0.0 HC-CT-C=-CM alkenes all-atom also see 217 270 0.0 0.0 -0.372 0.0 HC-CT-C=-C# alkenes all-atom also see 217 271 0.000 0.000 0.318 0.0 HC-CM-CT-HC alkene 271 0.000 0.000 0.318 0.0 HC-C#-CT-HC alkene 272 0.000 0.000 0.366 0.0 HC-CT-CT-CM alkene 272 0.000 0.000 0.366 0.0 HC-CT-CT-C# alkene 273 0.000 0.000 0.366 0.0 HC-CT-CT-CZ alkyne, nitrile 274 0.000 -0.650 0.0 0.0 CT-CT-CT-CZ alkyne, nitrile 275 0.0 0.0 0.300 0.0 HC-CT-CM-CT alkenes 275 0.0 0.0 0.300 0.0 HC-CT-C#-CT alkenes 276 0.0 0.0 -0.250 0.0 HC-CT-CM-C: allenes B3LYP/631Gdp 277 0.0 -8.0 0.0 0.0 CM-HC-CM-HC allenes improper 277 0.0 -8.0 0.0 0.0 CM-HC-CM-CT allenes improper 277 0.0 -8.0 0.0 0.0 CM-CT-CM-HC allenes improper 277 0.0 -8.0 0.0 0.0 CM-CT-CM-CT allenes improper 278 0.0 0.0 0.0 0.0 HC-CM-C:-CM allenes 278 0.0 0.0 0.0 0.0 CT-CM-C:-CM allenes 279 0.0 1.9 0.0 0.0 CY-CY-CA-CA cyclopropylbenzene 2014/04 JT-R fit 279 0.0 1.9 0.0 0.0 CY-CY-CW-CS cyclopropylpyrrole 2014/04 JT-R fit 280 1.165 0.285 0.0 0.0 CT-OS-CW-NA 2-MeOPyrrole JT-R 2014/04 fit AA/CM1A 281 -0.95 -4.1 0.0 0.0 HS-SH-CW-NA 2-thio pyrrole JT-R 2014/04fit AA/CM1 282 1.75 -1.12 0.0 0.74 NA-CW-NT-CT 2-Me2Npyrrole JT-R 2014/04 fit AA+CM1 283 0.0 -2.24 0.0 0.0 NA-CW-NT-H 2-aminopyrroles JT-R 2014/04 fit AA+C 284 0.14 -0.09 0.54 0.0 OA-CW-CT-CT 2-alkyl furans JT-R 2014/04 fit AA+C 285 -0.129 -0.71 2.18 0.0 CY-CY-CW-OA 2-cyclopropylfuran JT-R 2014/04 fit A 286 0.0 3.2 -1.3 0.0 CM-CM-CW-OA 2-vinylfuran JT-R 2014/04 fit AA/CM1A 287 1.3 -1.0 0.33 0.0 OA-CW-OH-HO 2-hydroxyfuran JT-R 2014/04 fit AA/CM 288 1.5 -0.574 1.3 0.0 OA-CW-OS-CT 2-methoxyfuran JT-R 2014/04 fit AA/CM 289 0.59 -2.50 0.46 0.0 HS-SH-CW-OA 2-thiolfuran JT-R 2014/04 fit AA/CM1A 290 0.000 1.000 0.000 0.0 NB-CR-C -O hetero diketones 4/08 291 2.000 1.000 0.000 0.0 NA-CR-C -O hetero diketones 4/08 292 0.000 1.000 0.000 0.0 NB-CR-C -CR hetero diketones 4/08 293 -2.000 1.000 0.000 0.0 NA-CR-C -CR hetero diketones 4/08 294 -0.750 1.500 0.000 0.0 OA-CW-C -O hetero diketones 4/08 295 0.000 1.500 0.000 0.0 OA-CW-C -CW hetero diketones 4/08 296 0.750 1.500 0.000 0.0 CS-CW-C -O hetero diketones 4/08 297 0.000 1.500 0.000 0.0 CS-CW-C -CW hetero diketones 4/08 298 1.2 -2.84 1.2 0.0 OA-CW-S -CT 2-thiomethylfuran JT-R 2014/04 fit AA 299 0.0 -1.57 0.0 0.0 H -NT-CW-OA 2-aminofuran JT-R fit 2014/04 AA/CM1A 300 -0.7 4.30 1.1 0.0 CY-CY-CA-NC cyclopropylpyridine JT-R 2014/04 fit 301 0.0 0.0 0.3 0.0 CT-NT-OS-CT generic hydroxylamines 301 0.0 0.0 0.3 0.0 CT-NT-OH-HO generic 301 0.0 0.0 0.3 0.0 H -NT-OS-CT generic 301 0.0 0.0 0.3 0.0 H -NT-OH-HO generic 301 0.0 0.0 0.3 0.0 CT-NT-NT-CT generic hydrazines 301 0.0 0.0 0.3 0.0 CT-NT-NT-H generic 301 0.0 0.0 0.3 0.0 H -NT-NT-H generic 302 2.300 6.089 0.0 0.0 OS-C -N -CT carbamates 302 2.300 6.089 0.0 0.0 OH-C -N -CT carbamates 303 0.000 4.900 0.0 0.0 OS-C -N -H carbamates 303 0.000 4.900 0.0 0.0 OH-C -N -H carbamates 304 -2.000 5.000 0.0 0.0 N -C -OS-CT carbamates 305 -2.000 5.000 0.0 0.0 N -C -OH-HO carbamates 306 0.0 0.0 0.0 0.0 HC-NC-NZ-NZ azides 306 0.0 0.0 0.0 0.0 CT-NC-NZ-NZ azides 306 0.0 0.0 0.0 0.0 CT-CT-NC-NZ azides 307 0.0 0.0 0.0 0.0 HC-CT-C -S= thiocarbonyl 308 -0.700 5.000 0.000 0.0 S=-C -N -H thioamides wlj 01/00; 09/08 309 0.000 6.500 0.000 0.0 S=-C -N -CT thioamides fit to 310 0.000 6.500 0.000 0.0 S=-C -N -CA thioamides MP3/6-31+G** 311 0.000 6.500 0.000 0.0 S=-C -N -CM thioamides (Wiberg & Rush) 312 0.000 5.000 0.000 0.0 S=-C -OS-CT thioesters guess 313 0.000 5.500 0.00 0.0 S=-C -OH-HO thioacids guess 314 0.000 2.151 0.000 0.295 CT-S -CA-CA thioanisole JT-R 2014/04 fit AA,CM1A 314 0.000 2.660 0.000 0.326 CT-S -CW-CS copy for methylthiopyrrole JT-R 315 0.000 1.300 2.200 0.0 C -N=-C=-CM azadiene fit to Wiberg MP3 316 4.6 0.0 0.0 0.0 N -C -N -CT alkyl urea wlj 09/08 317 0.0 -1.40 1.30 0.47 OA-CW-NT-CT 2-Me2N-furan JT-R 2014/04 fit AA/CM1A 318 0.97 0.08 0.14 0.0 SA-CP-CT-HC 2-alkyl thiophenes JT-R 2014/04 fit A 319 0.0 0.26 0.1 0.0 SA-CP-CT-CT 2-alkyl thiophenes JT-R 2014/04 fit A 320 0.000 0.500 0.000 0.0 O -C -C -CT dicarbonyls Kahn & Bruice 321 0.000 0.200 0.000 0.0 O -C -C -HC dicarbonyls BMC 8,1881(2000) 322 0.800 -0.760 0.000 0.0 HC-C -C -CT dicarbonyls " 323 0.800 0.000 0.000 0.0 HC-C -C -HC dicarbonyls " 324 0.700 -1.500 0.000 0.0 CT-C -C -CT dicarbonyls " 325 0.000 0.000 0.085 0.0 C -C -CT-HC dicarbonyls " 326 0.000 0.000 0.000 0.0 N -C -C -O dicarbonyls " 327 -0.900 0.300 0.000 0.0 N -C -C -HC dicarbonyls " 328 -0.500 0.200 0.000 0.0 N -C -C -CT dicarbonyls " 329 0.400 4.900 0.000 0.0 C -C -N -CT dicarbonyls " 330 0.000 4.900 0.000 0.0 H -N -C -C dicarbonyls " 331 1.60 3.20 0.0 0.0 O -C -C -O dicarbonyls " 332 0.0 -1.04 0.0 0.23 SA-CP-CY-CY 2-cyclopropyl thiophenes JT-R 2014/04 333 1.19 0.0 0.40 0.0 SA-CP-CY-HC 2-cyclopropyl thiophenes JT-R 2014/04 334 -2.0 4.2 -0.35 0.0 CM-CM-CP-SA 2-vinyl thiophenes JT-R 2014/04 fit A 335 2.63 -1.0 0.34 0.0 HO-OH-CP-SA 2-hydroxy thiophenes JT-R 2014/04 fit 336 0.61 0.0 0.5 0.0 CT-OS-CP-SA 2-methoxy thiophenes JT-R 2014/04 fit 337 0.79 -3.58 0.3 0.0 HS-SH-CP-SA 2-thiol thiophenes JT-R 2014/04 fit A 338 0.33 -2.30 0.275 0.0 CT-S -CP-SA 2-thiol thiophenes JT-R 2014/04 fit A 339 0.0 -1.19 0.0 0.0 H -NT-CP-SA 2-amino thiophenes JT-R 2014/04 fit A 340 -1.10 0.12 0.0 0.6 CT-NT-CP-SA 2-amino thiophenes JT-R 2014/04 fit A 341 4.542 6.603 1.045 0.0 CT-C -N -OH hydroxamic acids 342 0.000 6.603 0.000 0.0 O -C -N -OH hydroxamic acids 343 5.519 -6.700 0.581 0.0 C -N -OH-HO hydroxamic acids 344 2.722 -5.154 0.000 0.0 H -N -OH-HO hydroxamic acids 345 0.0 0.0 0.340 0.0 HC-CT-CW-OA 2-Methyl Furan JT-R 2014/04 fit AA/CM 346 -1.751 1.606 0.000 0.0 C -CT-CT-CT Chi-1' Leu OPLS-AA/M 347 2.994 0.252 0.300 0.0 C -CT-CT-CT Chi-1 Val,Ile OPLS-AA/M 348 -1.422 1.068 0.000 0.0 C -CT-CT-CT Chi-1' Val,Ile OPLS-AA/M 349 ** UNASSIGNED ** 350 0.000 0.450 0.000 0.0 F -CT-CA-CA fluoromethyl benzene - Theochem 418(1 350 0.000 0.450 0.000 0.0 F -CT-CW-?? fluoromethyl aromatic 350 0.000 0.450 0.000 0.0 F -CT-CS-?? fluoromethyl aromatic 351 0.000 -0.400 0.000 0.0 Cl-CT-CA-CA chloromethyl benzene - Theochem 418(1 351 0.000 -0.400 0.000 0.0 Cl-CT-CW-?? chloromethyl aromatic 351 0.000 -0.400 0.000 0.0 Cl-CT-CS-?? chloromethyl aromatic 352 -0.650 0.000 0.000 0.0 Cl-CT-C -O 2-chloroamide wlj fit to 6-31G* 353 0.650 0.000 0.000 0.0 Cl-CT-C -N 2-chloroamide wlj fit to 6-31G* 354 1.712 0.725 0.366 0.0 N -CT-CT-CA Chi-1 Phe, Tyr OPLS-AA/M 355 -1.406 1.777 0.000 0.0 C -CT-CT-CA Chi-1' Phe, Tyr OPLS-AA/M 356 0.000 0.000 0.140 0.0 H -Si-Si-H disilane 357 0.000 0.000 0.100 0.0 CT-Si-Si-H disilane 358 1.000 -0.200 0.000 0.0 CT-Si-Si-CT disilane 359 0.000 0.000 0.140 0.0 HC-CT-Si-Si disilane 360 0.000 0.000 0.180 0.0 HC-CT-Si-H silane silaethane 361 0.000 0.000 0.260 0.0 CT-CT-Si-H silane 1-silapropane 361 0.000 0.000 0.260 0.0 CA-CA-Si-H silane 362 0.000 0.000 0.180 0.0 CT-Si-CT-HC silane 2-silapropane 363 0.000 0.000 0.260 0.0 Si-CT-CT-HC silane 1-silapropane 364 0.400 0.000 0.200 0.0 CT-CT-CT-Si silane 1-silabutane 365 0.800 0.000 0.200 0.0 CT-CT-Si-CT silane 2-silabutane 366 ** UNASSIGNED ** 367 5.200 -0.500 0.000 0.0 Si-CT-CT-Si silane 368 0.000 0.000 0.180 0.0 H -Si-OH-HO tentative 369 0.000 0.000 0.180 0.0 H -Si-OS-CT tentative 370 0.000 0.000 0.180 0.0 CT-Si-OH-HO tentative 371 1.000 0.000 0.000 0.0 CT-Si-OS-CT tentative 372 0.000 0.000 0.180 0.0 HC-CT-Si-OH silane silanol 373 0.000 0.000 0.180 0.0 HC-CT-Si-OS silane silanol 374 0.000 0.000 0.180 0.0 HC-CT-OS-Si silane silyl ether 375 ** UNASSIGNED ** 376 0.000 0.000 0.000 0.0 OS-Si-OS-Si tentative 377 0.000 0.000 0.000 0.0 Si-OS-Si-CT tentative 378 0.000 0.000 0.180 0.0 H -Si-OH-HO tentative 379 ** UNASSIGNED ** 380 0.0 4.7 0.0 0.0 CT-OS-CA-NC 2-methoxypyridine JT-R 2014/04 fit C 381 1.51 4.0 0.7 0.0 CT-S -CA-NC 2-thiomethylpyridine JT-R 2014/04 fit 382 0.0 0.0 0.418 0.183 CT-CT-CA-NC 2-ethylpyridine JT-R 2014/04 fit AA t 383 0.0 5.2 0.0 0.0 CT-OS-CQ-NC diazine 384 0.0 4.8 0.0 0.0 CT-S -CQ-NC diazine 385 0.0 0.5 -0.5 0.0 CT-CT-CQ-NC diazine 386 0.556 -3.865 0.0 0.0 CT-S -CW-NA 2-thiomethoxypyrrole JT-R 2014/04 fit 387 -0.588 1.020 0.665 0.0 N -CT-CT-C* Chi-1 Trp OPLS-AA/M 388 -0.506 0.975 0.000 0.0 C -CT-CT-C* Chi-1' Trp OPLS-AA/M 389 -0.542 0.435 0.000 0.0 N -CT-CT-CV Chi-1 Hie OPLS-AA/M 389 -0.542 0.435 0.000 0.0 N -CT-CT-CW Chi-1 Hid OPLS-AA/M 390 -1.282 1.645 -0.017 0.0 C -CT-CT-CV Chi-1' Hie OPLS-AA/M 390 -1.282 1.645 -0.017 0.0 C -CT-CT-CW Chi-1' Hie OPLS-AA/M 391 -3.038 0.419 0.000 0.0 N -CT-CT-CX Chi-1 Hip OPLS-AA/M 392 -1.708 1.516 -0.502 0.0 C -CT-CT-CX Chi-1' Hip OPLS-AA/M 393 0.214 0.541 0.392 0.0 N -CT-CT-CT Chi-1 Met OPLS-AA/M 394 -0.911 0.699 0.000 0.0 C -CT-CT-CT Chi-1' Met OPLS-AA/M 395 -7.890 0.662 0.997 0.0 N -CT-CT-C Chi-1 Asp,Ash OPLS-AA/M 396 1.543 0.696 0.000 0.0 C -CT-CT-C Chi-1' Asp,Ash OPLS-AA/M 397 -5.501 1.527 0.000 0.0 N -CT-CT-C Chi-1 Asn OPLS-AA/M 398 0.598 1.558 0.255 0.0 C -CT-CT-C Chi-1' Asn OPLS-AA/M 399 1.987 0.457 0.820 0.0 N -CT-CT-CT Chi-1 Glu OPLS-AA/M 400 -1.764 0.700 0.000 0.0 C -CT-CT-CT Chi-1' Glu OPLS-AA/M 401 0.884 0.897 0.880 0.0 N -CT-CT-CT Chi-1 Gln,Glh,Lys,Lyn,Arn OPLS-AA/M 402 -2.538 0.911 0.000 0.0 C -CT-CT-CT Chi-1' Gln,Glh,Lys,Lyn,Arn OPLS-AA/M 403 0.103 0.653 0.563 0.0 N -CT-CT-CT Chi-1 Arg OPLS-AA/M 404 -1.971 0.770 0.000 0.0 C -CT-CT-CT Chi-1' Arg OPLS-AA/M 405 -0.940 2.755 -2.670 0.0 N -CT-C -N Psi Pro OPLS-AA/M 406 5.029 0.719 2.240 0.0 CT-CT-C -N Psi' Pro OPLS-AA/M 407 1.572 0.159 0.200 0.0 N -CT-CT-CT Chi-1 Pro OPLS-AA/M 408 -1.751 1.606 0.000 0.0 C -CT-CT-CT Chi-1' Pro OPLS-AA/M 409 1.494 -0.511 0.125 0.0 CT-CT-C -N Chi-2 Asn OPLS-AA/M 410 1.656 1.304 0.439 0.0 CT-CT-C -O Chi-2' Asn OPLS-AA/M 411 0.000 1.000 1.350 0.0 CT-CT-C -O2 Chi-2 Asp OPLS-AA/M 412 -1.267 0.479 -0.486 0.0 CT-CT-CT-C Chi-2 Gln OPLS-AA/M 413 -0.885 1.025 -1.293 0.0 CT-CT-CT-C Chi-2 Glu OPLS-AA/M 414 -0.560 -0.740 0.349 0.0 Chi-2 Hid, Hie OPLS-AA/M 415 -3.990 1.680 0.290 0.0 Chi-2 Hip OPLS-AA/M 416 ** UNASSIGNED ** 417 ** UNASSIGNED ** 418 ** UNASSIGNED ** 419 ** UNASSIGNED ** 420 ** UNASSIGNED ** 421 ** UNASSIGNED ** 422 -0.400 -0.300 0.500 0.0 CW-CU-C!-CA biaryl 4-pyridyltriazole djc 3/15 423 0.0 1.65 0.0 -0.05 CA-C!-C!-CA biaryl_1 CCSD-compromise (sue, m 424 0.0 2.01 0.0 0.0 CA-C!-C!-NC biaryl_3 424 0.0 2.01 0.0 0.0 C=-C!-C!-NC biaryl_22 424 0.0 2.01 0.0 0.0 C#-C!-C!-NC biaryl_22 425 0.0 1.11 0.0 -0.13 NC-C!-C!-NC biaryl_12 keep V4 426 0.0 1.49 0.0 0.0 CA-C!-CS-CW biaryl_4 426 0.0 1.49 0.0 0.0 CA-C!-CW-CS biaryl_5 426 0.0 1.49 0.0 0.0 CA-C!-CP-CS biaryl_5 426 0.0 1.49 0.0 0.0 CA-C!-CS-CP biaryl_5 426 0.0 1.49 0.0 0.0 CA-C!-CS-CS biaryl_3,4 426 0.0 1.49 0.0 0.0 C=-C!-CS-CS biaryl_23-28 426 0.0 1.49 0.0 0.0 C=-C!-CS-CW biaryl_23-28 426 0.0 1.49 0.0 0.0 C=-C!-CW-CS biaryl_23-28 426 0.0 1.49 0.0 0.0 C=-C!-CS-CP biaryl_23-28 426 0.0 1.49 0.0 0.0 C=-C!-CP-CS biaryl_23-28 426 0.0 1.49 0.0 0.0 C#-C!-CS-CS biaryl_23-28 426 0.0 1.49 0.0 0.0 C#-C!-CS-CW biaryl_23-28 426 0.0 1.49 0.0 0.0 C#-C!-CW-CS biaryl_23-28 426 0.0 1.49 0.0 0.0 C#-C!-CS-CP biaryl_23-28 426 0.0 1.49 0.0 0.0 C#-C!-CP-CS biaryl_23-28 427 0.0 1.73 0.0 0.0 CA-C!-CW-OS biaryl_6 427 0.0 1.73 0.0 0.0 C=-C!-CW-OS biaryl_25 427 0.0 1.73 0.0 0.0 C#-C!-CW-OS biaryl_25 428 ** UNASSIGNED ** 429 0.0 1.33 0.0 0.0 CA-C!-CP-S biaryl_7 429 0.0 1.33 0.0 0.0 C=-C!-CP-S biaryl_26 429 0.0 1.33 0.0 0.0 C#-C!-CP-S biaryl_26 430 ** UNASSIGNED ** 431 0.0 2.0 0.0 0.0 CA-C!-CW-NA biaryl_7 431 0.0 2.0 0.0 0.0 CA-C!-CR-NA biaryl_9 431 0.0 2.0 0.0 0.0 C=-C!-CW-NA biaryl_27 431 0.0 2.0 0.0 0.0 C=-C!-CR-NA biaryl_29 431 0.0 2.0 0.0 0.0 C#-C!-CW-NA biaryl_27 431 0.0 2.0 0.0 0.0 C#-C!-CR-NA biaryl_29 432 0.0 3.01 0.0 0.22 CA-C!-CW-NS biaryl_8 keep V4 432 0.0 3.01 0.0 0.22 C=-C!-CW-NS biaryl_28 keep V4 432 0.0 3.01 0.0 0.22 C#-C!-CW-NS biaryl_28 keep V4 433 0.0 1.59 0.0 0.0 CA-C!-CR-NB biaryl_10 433 0.0 1.59 0.0 0.0 CA-C!-CV-NB 4-phenyltriazole 433 0.0 1.59 0.0 0.0 C=-C!-CR-NB biaryl_29 433 0.0 1.59 0.0 0.0 C#-C!-CR-NB biaryl_29 434 0.0 1.47 0.0 -0.07 CA-C!-NX-CW biaryl_10 434 0.0 1.47 0.0 -0.07 C=-C!-NX-CW biaryl_30 434 0.0 1.47 0.0 -0.07 C#-C!-NX-CW biaryl_30 435 0.0 1.76 0.0 0.0 CA-C!-NX-NB biaryl_11 436 0.0 1.95 0.0 0.0 NC-C!-CS-CS biaryl_13-18 436 0.0 1.95 0.0 0.0 NC-C!-CS-CW biaryl_13-18 436 0.0 1.95 0.0 0.0 NC-C!-CW-CS biaryl_13-18 436 0.0 1.95 0.0 0.0 NC-C!-CS-CP biaryl_13-18 436 0.0 1.95 0.0 0.0 NC-C!-CP-CS biaryl_13-18 437 0.0 2.29 0.0 0.0 NC-C!-CW-OS biaryl_15 438 ** UNASSIGNED ** 439 0.0 2.65 0.0 0.0 NC-C!-CP-S biaryl_16 440 0.0 3.33 0.0 0.0 NC-C!-CW-NA biaryl_17 440 0.0 3.33 0.0 0.0 NC-C!-CR-NA biaryl_17 441 0.0 1.03 0.0 0.0 NC-C!-CR-NB biaryl_19 441 0.0 1.03 0.0 0.0 NC-C!-CV-NB 2-pyridinyl-4-triazole 442 0.0 3.7 0.0 0.0 NC-C!-CW-NS biaryl_18 443 0.0 2.49 0.0 0.0 NC-C!-NX-CW biaryl_20 444 0.0 2.84 0.0 0.0 NC-C!-C!-NA biaryl_22 445 0.0 1.6 0.0 -0.18 CA-C!-C!-NA biaryl_21 keep V4 446 0.0 1.28 0.65 -0.23 CW-NX-C!-NA biaryl_30 447 2.75 1.21 1.09 0.0 CS-CS-C!-NA biaryl_23,24 447 2.75 1.21 1.09 0.0 CS-CW-C!-NA biaryl_25-27 448 2.8 2.1 1.3 0.0 OS-CW-C!-NA biaryl_25 449 ** UNASSIGNED ** 450 7.33 2.18 0.51 0.0 NA-C!-CW-NA biaryl_27 450 7.33 2.18 0.51 0.0 NA-C!-CR-NA biaryl_29 451 6.25 1.78 1.43 0.0 NA-C!-CW-NS biaryl_28 452 4.0 2.13 1.6 0.0 NA-C!-CR-NB biaryl_29 453 ** UNASSIGNED ** 454 0.63 0.8 1.54 -0.74 NA-C!-CP-S biaryl_26 keep V4 455 0.0 1.87 0.00 -0.18 H -N2-CR-NA aminoimidazol 456 0.0 1.76 0.0 0.23 CA-C!-N -C biaryl_62 457 1.5 1.5 0.87 0.0 CW-CS-C!-NA biaryl_23 458 2.91 1.83 1.21 0.0 NA-C!-CS-CP biaryl_24 458 2.91 1.83 1.21 0.0 NA-C!-CP-CS biaryl_26 459 ** UNASSIGNED ** 460 3.25 2.16 1.28 0.36 CA-OS-CA-CA biaryl_ether_1 461 ** UNASSIGNED ** 462 ** UNASSIGNED ** 463 -3.76 5.03 0.61 0.46 NC-CA-OS-CA biaryl_ether_15_scan_1_Phi1 464 -0.71 2.1 -1.83 0.0 C -N -CY-CY biaryl_ether_15_scan_2 465 ** UNASSIGNED ** 466 4.64 -1.27 0.45 0.08 NE-CT-CT-CT alkyl_hydantoin 467 -4.16 -0.76 0.96 0.16 C -CT-CT-CT alkyl_hydantoin 468 ** UNASSIGNED ** 469 ** UNASSIGNED ** 470 -0.92 5.10 0.0 0.0 NC-CA-NT-CT 2-NMe2-pyridine JT-R 2014/04 fit AA/C 471 ** UNASSIGNED ** 472 ** UNASSIGNED ** 473 ** UNASSIGNED ** 474 ** UNASSIGNED ** 475 0.0 1.1 2.59 0.47 CA-CA-CT-N VHL_compounds 476 0.34 -0.27 0.63 0.0 OS-CW-CT-C VHL_2 477 0.08 -0.16 -0.33 0.43 CS-CW-CT-C VHL_2 478 3.42 0.2 -2.51 0.0 CR-NA-CT-C VHL_5 479 1.82 -0.78 -1.92 0.0 CW-NA-CT-C VHL_5 480 -3.5 5.0 0.0 0.0 CM-CM-OS-CA phenyl vinyl ether wlj 1/19 481 0.000 0.000 0.000 0.0 OY-SY-CM-CM vinylsulfone wlj 2/22 481 0.000 0.000 0.000 0.0 OY-SY-CM-HC vinylsulfone wlj 2/22 482 0.500 0.000 0.000 0.0 CA-SY-CM-CM vinylsulfone wlj 2/22 482 0.500 0.000 0.000 0.0 CB-SY-CM-CM vinylsulfone wlj 2/22 482 0.500 0.000 0.000 0.0 CT-SY-CM-CM vinylsulfone wlj 2/22 483 0.000 0.000 0.000 0.0 CA-SY-CM-HC vinylsulfone wlj 2/22 483 0.000 0.000 0.000 0.0 CB-SY-CM-HC vinylsulfone wlj 2/22 483 0.000 0.000 0.000 0.0 CT-SY-CM-HC vinylsulfone wlj 2/22 483 ** UNASSIGNED ** 484 ** UNASSIGNED ** 485 1.000 2.000 1.000 0.0 CY-CY-CM-CM vinylcyclopropane 6/23 486 0.000 0.500 0.000 0.0 HC-CY-CM-CM vinylcyclopropane 6/23 487 0.000 0.500 0.000 0.0 CT-CY-CM-CM vinylcyclopropane 6/23 488 0.000 0.500 0.000 0.0 HC-CY-CM-HC vinylcyclopropane 6/23 489 ** UNASSIGNED ** 490 ** UNASSIGNED ** 491 ** UNASSIGNED ** 492 ** UNASSIGNED ** 493 ** UNASSIGNED ** 494 ** UNASSIGNED ** 495 ** UNASSIGNED ** 496 ** UNASSIGNED ** 497 ** UNASSIGNED ** 498 ** UNASSIGNED ** 499 ** UNASSIGNED ** 500 0.0 0.0 0.0 20. Harmonic Restraint - Do Not Remove. 602 -7.4 3.0 1.8 0.0 C3-C2-OS-C2 UA ether with scl14 = 2,2 603 -8.4 3.0 1.8 0.0 C3-C2-OS-C3 UA ether with scl14 = 2,2 604 -3.400 1.250 3.100 0.0 C2-C2-C2-C2 UA alkanes with scl14 = 2,2 604 -3.400 1.250 3.100 0.0 C3-C2-C2-C2 UA alkanes with scl14 = 2,2 604 -3.400 1.250 3.100 0.0 C3-C2-C2-C3 UA alkanes with scl14 = 2,2 604 -3.400 1.250 3.100 0.0 CH-C2-C2-C2 UA alkanes with scl14 = 2,2 604 -3.400 1.250 3.100 0.0 CH-C2-C2-CH UA alkanes with scl14 = 2,2 604 -3.400 1.250 3.100 0.0 CT-C2-C2-C2 UA alkanes with scl14 = 2,2 604 -3.400 1.250 3.100 0.0 C2-CH-C2-C2 UA alkanes with scl14 = 2,2 604 -3.400 1.250 3.100 0.0 C2-CT-C2-C2 UA alkanes with scl14 = 2,2 610 0.300 0.000 1.300 0.0 C3-C2-OH-HO Alcohols with scl14 = 2,2 611 0.300 0.000 1.300 0.0 C2-C2-OH-HO Alcohols with scl14 = 2,2 611 0.300 0.000 1.300 0.0 CH-C2-OH-HO Alcohols with scl14 = 2,2 612 0.300 0.000 0.500 0.0 C3-CH-OH-HO Alcohols with scl14 = 2,2 612 0.300 0.000 0.500 0.0 C2-CH-OH-HO Alcohols with scl14 = 2,2 613 0.0 0.0 0.200 0.0 C3-CT-OH-HO Alcohols with scl14 = 2,2 613 0.0 0.0 0.200 0.0 C2-CT-OH-HO Alcohols with scl14 = 2,2 614 -2.500 1.250 3.100 0.0 C2-C2-C2-O? UA etherol with scl14 = 2,2 614 -2.500 1.250 3.100 0.0 C3-C2-C2-O? UA etherol with scl14 = 2,2 615 -2.500 1.250 3.100 0.0 C2-CH-C2-O? UA etherol with scl14 = 2,2 620 -2.000 0.500 3.250 0.0 C2-C2-C2-Br UA bromoalkane " " " 620 -2.000 0.500 3.250 0.0 C3-C2-C2-Br UA bromoalkane " " " 621 -2.000 0.700 3.000 0.0 C2-C2-C2-F UA fluoroalkane " " " 621 -2.000 0.700 3.000 0.0 C3-C2-C2-F UA fluoroalkane " " " # R4 Parameters for Cation-Pi Interactions # Cations (Type, Kappa) A2, F8.2 - 5 per line # Li 0.45 Na 0.70 K 0.95 Rb 0.70 Cs 0.75 # N3 1.00 N2 0.25 C+ 0.00 P+ 1.0 # # # Pi atoms (Type, Alpha) A2, F8.2 - 5 per line # CA 190.0 CB 190.0 CK 210.0 CU 210.0 CV 210.0 # CW 210.0 CR 210.0 CQ 190.0 CP 200.0 NA 150.0 # NB 180.0 NC 100.0 NH 150.0 NS 150.0 NX 150.0 # CS 210.0 OA 150.0 SA 50.0 C! 190.0 Jorgensen_et_al-2024-The_Journal_of_Physical_Chemistry_B.sup-3.sb000066400000000000000000005075771505070741300420650ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/oplsaa2024_original_format***** OPLS-UA and OPLS-AA Oct 1, 2023 ***** Bond Stretching and Angle Bending Parameters ***** OW-HW 600.00 0.9572 For TIP4F Water - wlj 1/98 OW-LP 900.00 0.1750 " ***** 529.60 0.9572 J Phys Chem 91, 3349 (1987) for TIP3F (OW-HW) ***** 38.25 1.5139 " " " for TIP3F (HW-HW) C*-HC 340. 1.08 C -C2 317. 1.522 GLY,ASP,GLU C -C3 317. 1.522 END C -CA 400. 1.490 wlj 8/97 C -CV 400. 1.490 wlj 6/14 C -CB 447. 1.419 GUA C -CD 469. 1.40 TYR C -CH 317. 1.522 AA C -CJ 410. 1.444 URA C -CM 410. 1.444 THY C -CT 317. 1.522 C$-CY 317. 1.522 wlj C$-N$ 490. 1.335 wlj C -N 490. 1.335 AA C -NM 490. 1.335 AA C -N* 424. 1.383 CYT,URA C -NA 418. 1.388 URAGUA C -NC 457. 1.358 CYT C -N= 457. 1.290 imine C=-NC 457. 1.290 imine C#-NC 457. 1.290 imine C -O 570. 1.229 URAGUA,CYT,AA C$-O 570. 1.229 wlj C -O2 656. 1.25 GLU,ASP C -OH 450. 1.364 TYR C -S= 400. 1.640 wlj thioamide, etc. NO-ON 550. 1.225 wlj nitro CT-NO 375. 1.490 wlj nitro CA-NO 400. 1.460 wlj nitro N -ON 500. 1.270 wlj pyridine N-oxide NC-ON 550. 1.210 wlj nitroso CA-OH 450. 1.364 CA-OS 450. 1.364 wlj CB-OS 340. 1.360 wlj CM-OS 450. 1.370 wlj CM-OH 450. 1.370 wlj C -OS 214. 1.327 J.Comp.Chem.1990,11,1181 SKF8 C*-C2 317. 1.495 TRP(OL) C*-CB 388. 1.459 TRP C*-CG 546. 1.352 TRP C*-CC 546. 1.352 TRP C*-CT 317. 1.495 TRP(OL) CS-CT 317. 1.495 wlj C*-CW 546. 1.352 TRP CA-CW 546. 1.367 pyrrole - wlj CU-CS 469. 1.424 wlj CS-CW 546. 1.367 wlj/nm CS-CS 469. 1.424 " CS-CB 469. 1.424 " CS-HA 367. 1.080 " CU-NB 410. 1.320 " CU-CA 469. 1.421 " CU-HA 367. 1.080 " NA-NB 400. 1.349 " NB-NB 400. 1.280 " could be N-N or N=N OS-NB 462. 1.399 " OA-NB 462. 1.399 " OS-CR 462. 1.357 " OA-CR 462. 1.357 " C2-C2 260. 1.526 AA(OL) C2-C3 260. 1.526 ILE(OL) C3-C3 260. 1.526 Ethane C2-CA 317. 1.51 PHE,TYR C2-CD 317. 1.51 PHE,TYR C2-CC 317. 1.504 HIS C2-CH 260. 1.526 AA,SUG C2-N 337. 1.449 GLY(OL) C2-N2 337. 1.463 ARG(OL) C2-N3 367. 1.471 LYS(OL) CH-NT 382. 1.448 wlj - MM3 based C2-NT 382. 1.448 JACS 112, 8314 (90) C3-NT 382. 1.448 " CT-NT 382. 1.448 " NT-NT 350. 1.430 wlj revised 1/14 C2-OH 386. 1.425 SUG(OL),SER C2-OS 320. 1.425 SUG(OL) CO-OS 320. 1.38 Acetal - wlj 2/93 CO-C2 260. 1.526 " CO-C3 260. 1.526 " CW-OS 340. 1.36 Furan - wlj 4/97 CW-OA 340. 1.36 JT-R 2014/04 Furan - wlj 4/97 CP-OS 340. 1.356 JT-R 2014/04 thiophene ethers CP-SH 220. 1.763 JT-R 2014/04 thiophene thiol C2-S 222. 1.81 CYX(OL) C2-SH 222. 1.81 CYS(OL) C3-CH 260. 1.526 ALA C3-CM 317. 1.51 THY(use std C-C) C3-N 337. 1.449 est C3-N* 337. 1.475 9 methyl bases C3-N2 337. 1.463 ARG(OL) C3-N3 367. 1.471 C3-OH 386. 1.425 SUG(OL),SER C3-OS 320. 1.425 DMP C3-S 222. 1.81 MET(OL) C3-SH 222. 1.81 CYS(OL) CA-CA 469. 1.40 TRP,TYR,PHE CA-C! 469. 1.40 CB-C! 469. 1.40 C!-C! 385. 1.460 wlj C!-CS 385. 1.460 wlj C!-CU 385. 1.460 wlj C!-CV 385. 1.460 wlj C!-CW 385. 1.460 wlj C!-CR 385. 1.460 wlj C!-C 385. 1.460 wlj C!-CM 385. 1.460 wlj C!-NA 427. 1.381 MKD changed from 1.440 to 1.381 CA-CB 469. 1.404 ADE CA-CD 469. 1.40 PHE,TYR CA-CJ 427. 1.433 CYT CA-CM 427. 1.433 CA-C= 427. 1.433 CA-C# 427. 1.433 CA-CN 469. 1.40 TRP CA-CT 317. 1.51 PHE,TYR CA-CY 317. 1.49 wlj CW-CY 317. 1.465 wlj, JT-R 2014/04 copy for cyclopropyl-heterocycle CW-CT 278. 1.488 jpt changed from 317. 1.504 jtr: HID CB-CG CP-CT 278. 1.496 JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ CP-OH 278. 1.366 JT-R 2014/04 2-alkyl thiophenes, MP2/aug-cc-pVTZ CV-CT 317. 1.504 jtr: HIE CB-CG CX-CT 317. 1.504 jtr: HIP CB-CG CX-CX 520. 1.370 copy from CV-CW for HIP CX-NA 427. 1.381 jtr - HIP CX-HA 367. 1.08 jtr - HIP CA-NY 382. 1.385 jtr - neutral Arg; MLL NY-H 434. 1.01 jtr - neutral Arg; MLL NC-H 434. 1.01 jtr - neutral Arg; MLL CT-NY 382. 1.448 jtr - neutral Arg; MLL CA-N2 481. 1.340 ARG CQ-N2 481. 1.340 wlj CR-N2 481. 1.340 wlj C=-N2 481. 1.340 wlj C=-N 481. 1.340 wlj CA-NT 481. 1.340 wlj/rr anilines CW-NT 481. 1.385 JT-R 2014/04 2-amino pyrroles, furans CP-NT 481. 1.380 JT-R 2014/04 2-amino thiophenes CW-CM 481. 1.454 JT-R 2014/04 2-vinyl furans CW-C= 481. 1.454 JT-R 2014/04 2-vinyl furans CA-NA 427. 1.381 GUA CQ-N 427. 1.381 wlj CA-NC 483. 1.339 ADE,GUA,CYT CM-NC 483. 1.339 ADE,GUA,CYT C!-NC 483. 1.339 wlj NC-NC 500. 1.320 wlj pyridazine NC-NZ 550. 1.24 wlj azide NZ-NZ 550. 1.13 wlj azide & diazo C -NZ 400. 1.29 wlj 07/11 diazo CS-NZ 400. 1.29 wlj 07/11 diazo CT-NZ 390. 1.430 wlj 10/04 isonitrile CA-NZ 400. 1.410 wlj 10/04 isonitrile CA-HA 367. 1.080 PHE, etc. CB-CB 520. 1.370 ADE,GUA CB-CV 520. 1.410 ADE,GUA CR-CS 520. 1.370 wlj CV-CW 520. 1.370 wlj imidazole CU-CW 520. 1.370 wlj CB-CD 469. 1.40 TRP CB-CN 447. 1.419 TRP CB-N* 436. 1.374 ADE,GUA CB-NA 436. 1.374 wlj CB-NB 414. 1.391 ADE,GUA,HIS CB-NC 461. 1.354 ADE,GUA CR-NC 461. 1.354 wlj CC-CF 512. 1.375 HIS CC-CG 518. 1.371 HIS CC-CT 317. 1.504 HIS CC-CV 512. 1.375 HIS CW-CW 512. 1.375 CC-CW 518. 1.371 HIS CC-NA 422. 1.385 HIS CC-NB 410. 1.394 ADE,GUA,HIS CD-CD 469. 1.40 TRP,TYR,PHE CD-CN 469. 1.40 TRP CA-CC 469. 1.40 TRP CD-CC 469. 1.40 TRP CE-N* 440. 1.371 ADE,GUA CE-NB 529. 1.304 ADE,GUA CF-NB 410. 1.394 ADE,GUA,HIS CG-NA 427. 1.381 TRP,HIS CH-CH 260. 1.526 SUG(as in CH-C2),ILE CH-N 337. 1.449 AA CH-N* 337. 1.475 ADE,GUA,CYT,URA CH-OH 386. 1.425 RSUG,THR CH-OS 320. 1.425 SUG CI-NC 502. 1.324 ADE CJ-CJ 549. 1.350 URA,CYT CJ-CM 549. 1.350 THY CJ-N* 448. 1.365 URA,CYT CK-HA 340. 1.08 CK-H5 367. 1.08 CK-N* 440. 1.371 CK-NA 440. 1.371 CK-NB 529. 1.304 C:-CM 700. 1.305 wlj 9/06 allene C:-O 700. 1.168 wlj 9/06 ketene and CO2 CM-CM 549. 1.340 wlj CM-C= 549. 1.340 wlj C#-C# 549. 1.345 wlj C#-C! 549. 1.365 wlj 4/13 CW-C= 549. 1.365 C=-C= 385. 1.460 wlj 1,3-diene 3/97 C#-C= 385. 1.460 wlj 1,3-triene 6/08 CM-CZ 400. 1.426 wlj 9/06 C=-CZ 400. 1.426 wlj 9/06 C -CZ 400. 1.444 wlj 9/06 C#-CZ 400. 1.444 wlj C=-N= 415. 1.428 wlj azadiene 9/02 C -C 350. 1.510 wlj oxalic acid, etc. C=-C 385. 1.460 wlj acrolein CT-C+ 532.8 1.460 wlj - JACS 94, 4632 (1972) C+-HC 532.8 1.084 wlj - " CM-CT 317. 1.51 wlj C=-CT 317. 1.51 wlj C#-CT 317. 1.51 wlj CM-HC 340. 1.08 wlj C=-HC 340. 1.08 wlj C#-HC 340. 1.08 wlj CM-HA 340. 1.08 wlj C=-HA 340. 1.08 wlj C#-HA 340. 1.08 wlj CM-H4 367. 1.08 C=-HC 340. 1.08 wlj HC-C 340. 1.09 wlj 7/96 CT-CZ 390. 1.470 wlj 9/98 do 11/98 CA-CZ 400. 1.451 wlj 9/98 CU-CZ 400. 1.451 wlj 6/08 CY-CZ 400. 1.436 wlj 6/23 CZ-NZ 650. 1.157 wlj 9/98 CZ-CZ 1150. 1.210 do 11/98 - JPOC, 9, 191 (1996) HC-CZ 420. 1.080 do 01/99 - JPOC, 9, 191 (1996) CM-N* 448. 1.365 CM-NA 448. 1.365 copy from above for CytH+ (jtr 5-14-91) CN-NA 428. 1.38 TRP CP-NA 477. 1.343 HIS CP-NB 488. 1.335 HIS(MOD) CQ-HA 367. 1.08 CQ-H5 367. 1.08 CQ-NC 502. 1.324 CR-HA 367. 1.08 CR-H5 367. 1.08 CR-NA 477. 1.343 HIS CR-NS 477. 1.343 HIS CR-NX 477. 1.343 HIS CR-NB 488. 1.335 HIS(MOD) CT-CT 268. 1.529 CHARMM 22 parameter file CF-CF 268. 1.529 wlj JPC 105, 4118 (2001) CT-HC 340. 1.09 CHARMM 22 parameter file HC-HC 0. 1.75 wlj for FEP DM-DM 340. 0.30 wlj DM-I 300. 0.30 wlj DM-Cl 300. 0.30 wlj DM-Br 300. 0.30 wlj DM-F 300. 0.30 wlj DM-HC 340. 0.30 wlj DM-HO 340. 0.10 wlj DM-HS 340. 0.10 wlj DM-H 340. 0.10 wlj DM-HA 340. 0.30 wlj DM-CA 367. 0.30 wlj DM-NC 367. 0.30 wlj DM-N 367. 0.30 wlj DM-NB 367. 0.30 wlj DM-NT 340. 0.30 wlj DM-N3 340. 0.30 wlj DM-CT 340. 0.30 wlj DM-SZ 340. 0.50 wlj DM-S 340. 0.50 wlj DM-OS 340. 0.30 wlj DM-OY 340. 0.30 wlj DM-OH 340. 0.30 wlj DM-ON 340. 0.10 wlj DM-O 553. 0.30 wlj DM-CM 340. 0.30 wlj DM-CZ 340. 0.30 wlj D3-D3 340. 0.30 JZV DM-D3 340. 0.30 JZV CT-N 337. 1.449 CT-NM 337. 1.449 CT-NC 337. 1.449 wlj azide CY-N$ 337. 1.449 wlj CT-N$ 337. 1.449 wlj CY-N 337. 1.449 wlj CT-N* 337. 1.475 CO-N* 337. 1.475 jtr (12/7/01) CT-NA 337. 1.475 copy from above for CytH+ (jtr 5-14-91) CT-N2 337. 1.463 ARG(OL) CT-N3 367. 1.471 LYS(OL) CA-N3 400. 1.45 LYS(OL) CT-OH 320. 1.41 NT-OH 320. 1.45 wlj NT-OS 320. 1.45 wlj N -OS 320. 1.45 wlj N -OH 400. 1.38 wlj CT-OS 320. 1.41 B -OS 320. 1.486 wlj temp borate B3LYP OS-OS 250. 1.47 wlj OS-OH 250. 1.47 wlj OS-Cl 200. 1.69 wlj ##### Si-CT 240. 1.87 wlj fit to expt Si-Si 125. 2.33 wlj fit to expt Si-H 197. 1.485 wlj fit to expt Si-F 461. 1.57 wlj Si-Cl 223. 2.02 wlj Si-Br 151. 2.19 wlj Si-I 108. 2.44 wlj Si-OH 374. 1.66 wlj Si-OS 374. 1.66 wlj Si-P 108. 2.25 wlj Si-NT 266. 1.74 wlj Si-S 144. 2.15 wlj Si-CA 280. 1.87 wlj from MP2 ##### CT-S 222. 1.81 CYX(OL) CY-S 222. 1.81 wlj CR-SA 250. 1.76 wlj CR-S 250. 1.76 wlj CW-SA 250. 1.74 wlj CW-S 250. 1.74 wlj CP-S 250. 1.74 wlj CP-SA 250. 1.74 wlj NB-S 250. 1.73 wlj NB-SA 250. 1.73 wlj N -S 250. 1.73 wlj CA-SH 250. 1.74 wlj CT-SH 222. 1.81 CYS(OL) CT-Cl 245. 1.781 wlj - from MM2 (Tet 31, 1971 (75)) CA-Cl 300. 1.725 wlj CV-Cl 300. 1.725 wlj CW-Cl 300. 1.725 wlj CS-Cl 300. 1.725 wlj CU-Cl 300. 1.725 wlj CR-Cl 300. 1.725 wlj CM-Cl 300. 1.725 wlj C -Cl 300. 1.79 wlj CZ-Cl 330. 1.637 wlj CT-Br 245. 1.945 wlj CA-Br 300. 1.87 wlj CV-Br 300. 1.87 wlj CW-Br 300. 1.87 wlj CS-Br 300. 1.87 wlj CU-Br 300. 1.87 wlj CR-Br 300. 1.87 wlj CM-Br 300. 1.90 wlj C -Br 300. 1.98 CZ-Br 330. 1.784 wlj CA-I 250. 2.08 wlj CV-I 250. 2.08 wlj CW-I 250. 2.08 wlj CS-I 250. 2.08 wlj CU-I 250. 2.08 wlj CR-I 250. 2.08 wlj CM-I 250. 2.08 wlj CT-I 200. 2.19 wlj see JPOC 7, 420 (1994) XC-Cl 600. 1.60 wlj XB-Br 600. 1.60 wlj for halogen bonding XI-I 600. 1.80 wlj Sept 2011 CV-HA 367. 1.08 CV-H4 367. 1.08 CV-NB 410. 1.394 ADE,GUA,HIS CW-NB 410. 1.394 CW-H4 367. 1.08 CW-HA 367. 1.08 pyrrole - wlj CW-NA 427. 1.381 TRP,HIS CY-CY 260. 1.520 cyclopropanes, cyclobutanes - wlj CY-CT 280. 1.510 " CY-HC 340. 1.088 " CY-O$ 260. 1.445 oxetane MP2/6-311G(d,p) wlj 10/20 CY-CP 280. 1.473 JT-R 2014/04 cyclopropyl thiophene H -N 434. 1.01 AA H -N3 434. 1.01 H -N* 434. 1.01 H -N2 434. 1.01 URA,GUA,HIS H -NA 434. 1.01 URA,GUA,HIS H2-N 434. 1.01 AA H2-N2 434. 1.01 ADE,GUA,CYT,GLN,ASN,ARG H -NT 434. 1.01 H3-N2 434. 1.01 ADE,GUA,CYT,GLN,ASN,ARG H3-N3 434. 1.01 LYS(OL) HO-OH 553. 0.945 SUG(OL) wlj mod 0.96 -> 0.945 """"" 460.5 0.960 Merz, JCC 15, 1019 (94) HO-OS 553. 0.945 SUG(OL) 6/6/94 HS-SH 274. 1.336 CYS(OL) O2-P 525. 1.48 SUG(OL) O -P 525. 1.48 OH-P 230. 1.61 SUG(OL) OS-P 230. 1.61 SUG(OL) CT-P 212. 1.843 wlj 11/95 MM3 based JACS 114, 8536 (92) CA-P 220. 1.78 CT-P+ 212. 1.820 wlj 9/97 S -S 166. 2.038 CYX(OL) SCHERAGA C9-C9 530. 1.34 OPLS hydrocarbons ff (jtr 5-14-91) C9-C8 530. 1.34 OPLS hydrocarbons ff (jtr 5-14-91) C9-C7 530. 1.34 OPLS hydrocarbons ff (jtr 5-14-91) C8-C8 530. 1.34 OPLS hydrocarbons ff (jtr 5-14-91) C8-C7 530. 1.34 OPLS hydrocarbons ff (jtr 5-14-91) C7-C7 530. 1.34 OPLS hydrocarbons ff (jtr 5-14-91) C8-CT 317. 1.50 OPLS hydrocarbons ff (jtr 5-14-91) C8-CH 317. 1.50 OPLS hydrocarbons ff (jtr 5-14-91) C8-C2 317. 1.50 OPLS hydrocarbons ff (jtr 5-14-91) C8-C3 317. 1.50 OPLS hydrocarbons ff (jtr 5-14-91) C7-CT 317. 1.50 OPLS hydrocarbons ff (jtr 5-14-91) C7-CH 317. 1.50 OPLS hydrocarbons ff (jtr 5-14-91) C7-C2 317. 1.50 OPLS hydrocarbons ff (jtr 5-14-91) C7-C3 317. 1.50 OPLS hydrocarbons ff (jtr 5-14-91) CT-C3 260. 1.526 Added DSM (from C3-CH) CT-C2 260. 1.526 Added DSM (from C2-CH) CA-NB 414. 1.391 Added DSM (from CB-NB) CA-N 427. 1.381 Added DSM (from GUA) CU-N 427. 1.381 wlj CW-N 427. 1.381 wlj CM-N 427. 1.381 wlj CB-CT 317. 1.51 Added DSM (from CA-CT) CC-CB 520. 1.370 Added DSM (from CB-CB) CT-F 367. 1.36 wlj compromise JPCA 7202 (2006) CF-F 367. 1.332 wlj JPCA 105, 4118 (2001) ***** 367. 1.332 PAK CT-F for CHF3 (emd 5-09-94) C2-F 367. 1.38 wlj CA-F 420. 1.354 wlj CU-F 420. 1.354 wlj CW-F 420. 1.354 wlj CS-F 420. 1.354 wlj CV-F 420. 1.354 wlj CR-F 420. 1.354 wlj CM-F 420. 1.340 wlj CZ-F 450. 1.279 wlj C -F 420. 1.357 wlj CT-CO 268. 1.5290 =CT-CT - wd 3/95 OH-CO 320. 1.38 =CO-OS - wd 3/96 HC-CO 340. 1.09 =CT-HC - wd 3/95 SY-C3 222. 1.81 SY-CA 340. 1.77 SY-CM 340. 1.79 SY-C8 222. 1.76 SY-OY 700. 1.44 SZ-OY 700. 1.53 SY-N 434. 1.67 SY-OH 450. 1.67 SY-OS 450. 1.67 SY-F 450. 1.60 SY-CT 340. 1.77 SZ-CT 340. 1.79 U -OU 500. 1.80 J Phys Chem 97, 5685 (1993) CZ-S 300. 1.685 wlj 9/06 CA-S 250. 1.76 thioanisole copy from CW-S rcr HIVRT CM-S 250. 1.76 hept, copy from CW-S rcr HIVRT CM-CY 317. 1.51 hept, copy from CM-CT rcr HIVRT CY-NT 382. 1.448 nev, copy from CT-NT rcr HIVRT SY-NT 340. 1.77 nev, copy from SY-CT rcr HIVRT C -NT 317. 1.522 nev, copy from C -CT rcr HIVRT C -CW 400. 1.490 bhap, copy from C -CA rcr HIVRT Zn-N 40. 2.05 Merz, JACS 113, 8262 (1991) Zn-OH 94. 1.80 " Zn-OW 40. 2.05 " CP-SA 250. 1.71 MKD New Thiophene -MP2(full)/6-311G(d,p), JT-R 2014/04 change "S " to SA CP-CS 546. 1.38 MKD New Thiophene -MP2(full)/6-311G(d,p) CP-HA 367. 1.08 MKD New Thiophene -MP2(full)/6-311G(d,p) CP-C! 385. 1.46 MKD New Thiophene -MP2(full)/6-311G(d,p) C!-C= 385. 1.38 MKD MP2(full)/6-311G(d,p) NX-CW 427. 1.38 MKD synonym for NA-CW NX-C! 385. 1.44 MKD synonym for NA-C! NX-NB 400. 1.35 MKD synonym for NA-NB NE-C 418. 1.388 MKD NE is synonym for NA in 5-membered rings such as hydantoin CT-NE 337. 1.475 C!-NE 385. 1.42 NE-H 434. 1.01 NS-CT 337. 1.475 MKD synonym for CT-NA NS-CW 427. 1.381 MKD synonym for CW-NA CT-CU 317. 1.49 MKD MP2(full)/6-311G(d,p) - 3-methyl-isoxazole ******** line above must be blank HW-OW-HW 75.00 109.50 For TIP4F Water - wlj 1/98 HW-OW-LP 50.00 54.75 For TIP4F Water - wlj 1/98 ******** 34.05 104.52 J Phys Chem 91, 3349 (1987) -For TIP3F Water (HW-OW-HW) LP-NC-CA 150.0 120.0 wlj 7/14 LP-NC-CB 150.0 120.0 LP-NC-CQ 150.0 120.0 LP-NC-CM 150.0 120.0 LP-NC-CZ 150.0 120.0 LP-NC-CT 150.0 120.0 LP-NC-C: 150.0 120.0 LP-NC-C= 150.0 120.0 LP-NC-C! 150.0 120.0 LP-NC-NC 150.0 120.0 LP-NC-H 150.0 120.0 LP-NC-OH 150.0 120.0 LP-NC-OS 150.0 120.0 LP-NC-OS 150.0 120.0 LP-NC-S 150.0 120.0 LP-NB-NS 150.0 128.0 LP-NB-NX 150.0 128.0 LP-NB-NH 150.0 128.0 LP-NB-CU 150.0 128.0 LP-NB-CR 150.0 128.0 LP-NB-CV 150.0 128.0 LP-NB-CP 150.0 128.0 LP-NB-OA 150.0 128.0 LP-NB-SA 150.0 128.0 LP-OA-CW 150.0 126.0 LP-OA-CR 150.0 126.0 LP-OA-CB 150.0 126.0 LP-OA-NB 150.0 126.0 LP-SA-CP 150.0 134.0 LP-SA-CR 150.0 134.0 LP-SA-CB 150.0 134.0 LP-SA-NB 150.0 134.0 LP-N=-CM 150.0 120.0 LP-N=-C= 150.0 120.0 LP-N=-CA 150.0 120.0 LP-N=-C! 150.0 120.0 LP-N=-N= 150.0 120.0 LP-NZ-CZ 150.0 180.0 ******** OU-U -OU 150.0 180.0 J Phys Chem 97, 5685 (1993) CA-Cl-XC 200. 180.0 wlj 9/11 CA-Br-XB 200. 180.0 wlj 9/11 halogen bonding CA-I -XI 200. 180.0 wlj 9/11 CT-Cl-XC 200. 180.0 wlj 9/11 CT-Br-XB 200. 180.0 wlj 9/11 halogen bonding CT-I -XI 200. 180.0 wlj 9/11 CM-Cl-XC 200. 180.0 wlj 9/11 CM-Br-XB 200. 180.0 wlj 9/11 halogen bonding CM-I -XI 200. 180.0 wlj 9/11 HC-C*-CW 35. 126.8 HC-C*-CB 35. 126.8 HC-CS-CW 35. 126.8 HC-CS-CB 35. 126.8 HA-CA-CW 35. 126.9 wlj - pyrrole HC-C=-CW 35. 122.0 wlj HA-CW-CA 35. 130.7 wlj HA-CW-C= 35. 130.7 wlj HA-CW-NA 35. 121.6 wlj CT-CW-NA 70. 121.6 wlj C!-CW-NA 70. 121.6 wlj CT-CW-OA 70. 116.6 JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj CY-CW-OA 70. 116.6 JT-R 2014/04 MP2/aug-cc-pVTZ - changed from 12.16 wlj ######## C!-CW-OS 70. 121.6 wlj C!-CW-OS 70. 117.3 MKD MP2(full)/6-311G(d,p) changed from 121.6 CA-CW-NA 70. 121.6 wlj HA-CW-CV 35. 132.0 wlj - imidazole & triazole HA-CV-CW 35. 128.2 wlj CM-C:-CM 160. 180. wlj 9/06 CM-C:-O 160. 180. wlj 9/06 O -C:-O 160. 180. wlj 1/23 fro CO2 - check C:-CM-HC 40. 121.0 wlj 9/06 C:-CM-CT 80. 122.0 wlj 9/06 C:-CM-CA 80. 122.0 wlj 9/06 C:-CM-F 80. 125.0 wlj 9/06 HC-CT-CZ 35. 108.5 wlj CT-CT-CZ 58.35 112.7 wlj CT-CZ-CZ 150. 180. do 11/98 - JPOC, 9, 191(1996) CA-CZ-CZ 160. 180. wlj CM-CZ-CZ 160. 180. wlj C=-CZ-CZ 160. 180. wlj C -CZ-CZ 160. 180. wlj S -CZ-CZ 140. 180. wlj 9/06 HC-CZ-CZ 112. 180. do 1/99 - JPOC, 9, 191(1996) CA-CA-CZ 70. 120. wlj CT-CZ-NZ 150. 180. wlj N2-CZ-NZ 150. 180. wlj CA-CZ-NZ 150. 180. wlj CU-CZ-NZ 150. 180. wlj CM-CZ-NZ 150. 180. wlj C -CZ-NZ 150. 180. wlj C=-CZ-NZ 150. 180. wlj HC-CT-NZ 35. 108.5 wlj 10/04 isonitrile CA-CA-NZ 80. 120. wlj 10/04 " CT-NZ-CZ 150. 180. wlj 10/04 " CA-NZ-CZ 170. 180. wlj 10/04 " CT-CX-NA 70. 121.6 jtr - copy from CT-CW-NA for HIP HA-CX-CX 35. 130.7 jtr - copy from HA-CW-CV for HIP CX-CX-NA 70. 106.3 jtr - copy from CV-CW-NA for HIP CX-NA-CR 70. 109.8 jtr - copy from CW-NA-CR for HIP C2-C -N 70. 116.6 GLY GELIN C2-C -O 80. 120.4 ASN(OL) GELIN C2-C -O2 70. 117. GLU(OL) SCH JPC 79,2379 C3-C -N 70. 116.6 ACET(OL) BENEDETTI C3-C -O 80. 120.4 ACET(OL) C3-C -O2 70. 117. GLU(OL) SCH JPC 79,2379 CA-C -CA 85. 120. TYR(OL) GELIN CA-C -OH 70. 120. TYR(OL) GELIN CA-CA-OH 70. 120. NC-CA-OH 70. 120. wlj CA-CA-SH 70. 120. wlj C!-N -S 70. 117. wlj C -N -S 70. 112. wlj CA-CA-OS 70. 120. wlj CM-CM-OS 70. 123. wlj C=-CM-OS 70. 123. wlj CM-CM-OH 70. 123. wlj C=-CM-OH 70. 123. wlj CB-C -NA 70. 111.3 GUA CV-C -NA 70. 111.3 GUA CB-CV-NA 70. 111.3 GUA CB-C -O 80. 125.0 GUA wlj changed from 128.8 5/17 CV-C -O 80. 125.0 GUA CB-C -N 70. 111.3 wlj CS-C -O 80. 128.2 wlj CD-C -CD 85. 120. TYR(OL) GELIN CD-C -OH 70. 120. TYR(OL) GELIN CH-C -N 70. 116.6 AA(OL) CH-C -O 80. 120.4 AA(OL) CH-C -O2 65. 117. AA(OL) SCH JPC 79,2379 CH-C -OH 70. 115. ACID(OL) SCH JPC 79,2379 CJ-C -NA 70. 114.1 URA CJ-C -O 80. 125.3 URA CM-C -NA 70. 114.1 THY CM-C -O 80. 125.3 THY CZ-C -O 80. 123.0 C=-C -O 80. 124. wlj C=-C -HC 80. 116. wlj CT-C -N 70. 116.6 CT-C -NM 70. 116.6 CA-C -N 70. 115.5 wlj 8/97 benzamide CM-C -N 70. 115.5 wlj CT-C -O 80. 120.4 CA-C -O 80. 120.4 wlj CT-C -S= 70. 123.0 wlj mod 9/08 CT-NO-ON 80. 117.5 wlj nitro CA-NO-ON 80. 117.5 wlj nitro CT-CT-NO 63. 111.1 wlj nitro HC-CT-NO 35. 105.0 wlj nitro CA-CA-NO 85. 120.0 wlj nitro HC-C -N 40. 114. wlj HC-C -OS 40. 115. " HC-C -OH 40. 115. " O -C -HC 35. 123.0 wlj S=-C -HC 35. 127.0 wlj NC-C -HC 35. 122.0 wlj CT-C -OH 70. 108. RCOOH wlj 2/15/95 CT-C -CT 70. 116. wlj 7/96 CT-C -CA 70. 116. wlj C=-C -CT 70. 116. wlj CT-C -O2 70. 117. GLU(OL) SCH JPC 79,2379 CA-C -O2 70. 117. GLU(OL) SCH JPC 79,2379 CT-CT-Cl 69. 109.8 wlj - from MM2 C -CT-Cl 69. 109.8 wlj CA-CA-Cl 75. 120.0 wlj CM-CM-Cl 75. 121.5 wlj Cl-CM-HC 60. 114.0 wlj Cl-CT-Cl 78. 111.7 " Tet 31, 1971 (75) HC-CT-Cl 51. 107.6 " see also JACS 121,9198 CT-CT-Br 69. 110.0 wlj CA-CT-Br 69. 110.0 wlj C -CT-Br 69. 109.8 wlj CT-C -Cl 75. 109.0 wlj CT-C -Br 75. 109.0 wlj O -C -Cl 75. 119.0 wlj O -C -Br 75. 119.0 wlj CA-CA-Br 75. 120.0 wlj CM-CM-Br 75. 120.0 wlj Br-CM-HC 60. 114.0 wlj Br-CT-Br 78. 111.7 wlj HC-CT-Br 51. 107.6 wlj CA-CA-I 75. 120.0 wlj CT-CT-I 75. 112.0 wlj HC-CT-I 75. 111.0 wlj CA-CA-F 80. 120.0 wlj CM-CM-F 80. 121.5 wlj C -CM-F 80. 121.5 wlj F -CM-HC 50. 112.0 wlj F -CM-F 80. 108.0 wlj F -C -O 80. 121.0 wlj F -C -CT 80. 111.0 wlj N -C -O 80. 122.9 AA(OL) NM-C -O 80. 122.9 N -C -N 70. 114.2 copy from above for Urea (jtr 5-14-91) N -C -S= 70. 127.0 wlj mod 9/08 N*-C -NA 70. 115.4 URA N*-C -NC 70. 118.6 CYT NA-C -NA 70. 118.6 copy from above for CytH+ (jtr 5-14-91) N*-C -O 80. 120.9 URA,CYT NA-C -O 80. 120.6 URA(2),GUA NC-C -O 80. 122.5 CYT NC-C -NA 70. 118.6 NA-CM-H4 35. 119.1 N*-CM-H4 35. 119.1 jtr 12/11/01 N -CA-HA 35. 119.1 wlj O -C -O 80. 126.0 COO- terminal residues ON-NO-ON 80. 125.0 wlj nitro ON-N -ON 80. 120.0 wlj nitrate anion O -C -OH 80. 121.0 RCOOH wlj 2/15/95 O2-C -O2 80. 126.0 GLU(OL) SCH JPC 79,2379 C2-C*-CB 70. 128.6 TRP(OL) C2-CA-CB 70. 128.6 TRP(OL) C2-C*-CG 70. 125. TRP(OL) C2-C*-CC 70. 125. TRP(OL) C2-C*-CW 70. 125. TRP(OL) CB-C*-CG 85. 106.4 TRP(OL) CB-C*-CT 70. 128.6 TRP(OL) CB-C*-CW 85. 106.4 TRP(OL) CT-C*-CW 70. 125. TRP(OL) C2-CS-CG 70. 125. C2-CS-CC 70. 125. C2-CS-CW 70. 125. CB-CS-CG 85. 106.4 CB-CS-CT 70. 128.6 CB-CS-CW 85. 106.4 CT-CS-CW 70. 125. C -C2-C2 63.0 112.4 GLU C -C2-CH 63.0 112.4 ASP C -C2-N 80.0 110.3 GLY WORK DONE ON 6/23/82 C -C2-NT 80.0 111.2 GLY JCP 76, 1439 C*-C2-CH 63.0 115.6 TRP(OL) C2-C2-C2 63.0 112.4 PRO,LYS C2-C2-C3 63.0 112.4 alkanes C3-C2-C3 63.0 112.4 alkanes C2-CH-C3 63.0 112.4 alkanes C2-CH-C2 63.0 112.4 alkanes C2-C2-CH 63.0 112.4 MET C2-CH-OH 80.0 109.5 alcohols C3-C2-OH 80.0 109.5 alcohols C2-C2-OH 80.0 109.5 alcohols C2-C2-N 80.0 111.2 PRO JCP 76, 1439 C2-C2-N2 80.0 111.2 ARG JCP 76, 1439 C2-C2-N3 80.0 111.2 LYS(OL) JCP 76, 1439 **C2-C2-NT 80.0 111.2 PRO JCP 76, 1439 CT-CT-NT 56.2 109.47 wlj - MM3 based - JACS 112, 8314 (90) C3-CT-NT 56.2 109.47 wlj - MM3 based - JACS 112, 8314 (90) C2-CT-NT 56.2 109.47 wlj - MM3 based - JACS 112, 8314 (90) CH-CT-NT 56.2 109.47 wlj - MM3 based - JACS 112, 8314 (90) CT-C2-NT 56.2 109.47 wlj - MM3 based - JACS 112, 8314 (90) C3-C2-NT 56.2 109.47 wlj - MM3 based - JACS 112, 8314 (90) C2-C2-NT 56.2 109.47 wlj - MM3 based - JACS 112, 8314 (90) CH-C2-NT 56.2 109.47 wlj - MM3 based - JACS 112, 8314 (90) CT-CH-NT 56.2 109.47 wlj - MM3 based - JACS 112, 8314 (90) C3-CH-NT 56.2 109.47 wlj - MM3 based - JACS 112, 8314 (90) C2-CH-NT 56.2 109.47 wlj - MM3 based - JACS 112, 8314 (90) CH-CH-NT 56.2 109.47 wlj - MM3 based - JACS 112, 8314 (90) C2-C2-OS 80.0 109.5 THF fit C3-CH-OS 80.0 109.5 wlj - guess C2-C2-S 50. 114.7 MET SCHERAGA JPC 79,1428 C3-C2-CH 63.0 112.4 ILE C3-C2-OS 80.0 109.5 MEE CA-C2-CH 63. 114. PHE(OL) SCH JPC 79,2379 CD-C2-CH 63. 114. PHE(OL) SCH JPC 79,2379 CC-C2-CH 63.0 113.1 HIS(OL) CH-C2-CH 63.0 112.4 SUG,LEU CH-C2-OH 80.0 109.5 SER,end sugar CH-C2-OS 80.0 109.5 SUG CH-C2-S 50. 114.7 CYX SCHERAGA JPC 79,1428 CH-C2-SH 50.0 108.6 CYS C3-C2-CT 63.0 112.4 from C3-C2-CH ILE, alkanes for SKF8 C2-C2-CA 63.0 112.4 from C2-C2-C3 alkanes for SKF8 CH-CA-CA 70. 120. from C2-CA-CA PHE(OL) for SKF8 C2-CH-CA 63.0 112.4 from C2-CH-C3 alkanes for SKF8 C -CA-CA 85. 120. TYR(OL) C -CA-HA 35. 120.0 C2-CA-CA 70. 120. PHE(OL) C2-CA-CD 70. 120. PHE(OL) C2-CD-CD 70. 120. PHE(OL) CA-CA-CA 63. 120. PHE(OL) CB-CB-CB 63. 120. wlj CB-CA-CB 63. 120. wlj CA-C!-CA 63. 120. wlj CA-C!-CB 63. 120. wlj CA-C!-C! 63. 120. wlj CB-C!-C! 63. 120. wlj CA-CA-C! 63. 120. wlj C!-CA-C! 63. 120. wlj CA-C!-CR 63. 120. wlj CA-C!-CS 63. 120. wlj CA-C!-CW 63. 120. wlj CA-C!-CU 63. 120. wlj CA-C!-CV 63. 120. wlj CA-CA-CB 63. 120. wlj CA-CA-CN 85. 120. TRP(OL) CA-CA-CM 70. 124. wlj/mp CA-CA-C= 70. 124. wlj CA-CA-C# 70. 124. wlj/mp CA-CM-CT 85. 119.7 wlj/mp CA-CA-CT 70. 120. PHE(OL) CA-CA-NT 70. 120. wlj/rr anilines CA-CA-N3 70. 120. wlj anilinium CA-CA-HA 35. 120. C!-CA-HA 35. 120. wlj CA-CA-DM 10.0 90. dummy HA-CA-DM 2.0 90. dummy CA-NC-DM 5.0 120.0 wlj 8/07 C!-NC-DM 5.0 120.0 wlj 8/07 OY-SZ-DM 10.0 90. dummy CT-NC-NZ 70. 120.0 wlj azide NC-NZ-NZ 100. 180.0 wlj azide CS-NZ-NZ 100. 180.0 wlj diazo CM-NZ-NZ 100. 180.0 wlj diazo C -NZ-NZ 100. 180.0 wlj diazo CT-CT-NC 65. 109.0 wlj azide NC-C -HC 35. 116.0 wlj imine - check N=-C -HC 35. 116.0 wlj imine - check CV-CA-NC 70. 120.0 wlj 6/14 ai CV-CB-NC 70. 126.0 wlj 6/14 ai purine CB-CV-NB 70. 111.0 wlj 6/14 ai CV-CA-N 70. 122.0 wlj 6/14 ai CA-CV-CB 70. 116.0 wlj 6/14 ai NC-CA-N 70. 118.0 wlj 6/14 ai NC-CM-N 70. 118.0 wlj 6/14 ai NC-CA-HA 35. 116.0 wlj 12/96 based on pyridine CA-CA-NC 70. 124.0 wlj " " " " CA-C!-NC 70. 124.0 wlj " " " " C!-CA-NC 70. 124.0 wlj " " " " C -CA-NC 70. 120.0 wlj C -CB-NC 70. 120.0 wlj NC-CA-S 70. 117.0 JT-R 2014/04 thiomethyl pyridine MP2/aug-cc-pVTZ NC-CA-SH 70. 117.0 JT-R 2014/04 thiol pyridine MP2/aug-cc-pVTZ NA-CW-S 65. 122.0 JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ NA-CW-SH 65. 122.0 JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ NA-CW-OH 65. 122.0 JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ NA-CW-OS 60. 120.0 JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ CS-CW-NT 60. 130.5 JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ NA-CW-NT 60. 121.5 JT-R 2014/04 amino pyrrole MP2/aug-cc-pVTZ SA-CP-OS 60. 120.3 JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ CS-CP-OS 60. 128.0 JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ CP-OS-CT 60. 114.0 JT-R 2014/04 methoxy thiophene MP2/aug-cc-pVTZ SA-CP-SH 65. 121.6 JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ CS-CP-SH 65. 127.1 JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ CP-SH-HS 60. 96.0 JT-R 2014/04 thiophene thiol MP2/aug-cc-pVTZ SA-CP-S 65. 121.6 JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ CS-CP-S 65. 127.1 JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ CP-S -CT 60. 99.9 JT-R 2014/04 thiophene thioethers MP2/aug-cc-pVTZ C!-C!-NC 70. 120.0 wlj 11/28/17 ******** C!-C!-NC 70. 116.8 MKD MP2(full)/6-311G(d,p) changed from 124 CA-NC-CA 70. 117.0 wlj " " " " CA-NC-C! 70. 117.0 wlj " " " " CB-NC-C! 70. 117.0 wlj " " " " CA-N -CA 70. 118.0 wlj pyridine N-oxide CA-N -ON 70. 121.0 wlj " " " " CA-N -CW 70. 118.0 wlj CA-N -CS 70. 118.0 wlj CA-N -CU 70. 118.0 wlj CT-NC-ON 70. 114.0 wlj nitroso CA-CA-CW 70. 107.4 wlj 1/97 based on pyrrole CW-NA-CW 70. 109.8 wlj " " " " CB-NA-CW 70. 109.8 wlj " " " " CV-CW-NA 70. 106.3 wlj " " imidazole CW-CV-NB 70. 111.0 wlj " " " CW-NA-CR 70. 109.8 wlj " " " CW-CV-NB 70. 108.7 wlj 6/13 CV-CW-NA 70. 103.6 wlj 6/13 CB-NA-CR 70. 109.8 wlj CW-C=-C= 35. 106.0 wlj CA-NA-CK 70. 109.8 wlj NC-CA-CT 70. 116.0 wlj NC-CA-CY 70. 116.0 copy of above for cpr-pyridine JT-R 2014/04 NC-CQ-CT 70. 115.5 wlj NB-CV-CT 70. 124.5 wlj CA-CV-NB 70. 111.0 wlj CA-NC-NC 70. 117.0 wlj pyridazine CT-NC-NC 70. 117.0 wlj azo ######## OS-CW-CS 70. 110.6 wlj OS-CW-CS 60. 130.0 JT-R 2014/04 methoxy pyrrole MP2/aug-cc-pVTZ was using 70,110.6 wlj OS-CB-CB 70. 110.6 wlj OS-CW-C= 70. 110.0 wlj furan OA-CW-CS 70. 109.8 JT-R 2014/04 furan MP2/aug-cc-pVTZ was using 70,110.6 wlj CW-OA-CW 70. 107.4 JT-R 2014/04 furan MP2/aug-cc-pVTZ was 70,106.5 wlj CW-OS-CB 70. 106.5 wlj furan CR-OS-CB 70. 106.5 wlj furan OA-CW-HA 35. 113.4 wlj furan OA-CW-CM 60. 117.1 JT-R 2014/04 furan MP2/aug-cc-pVTZ OA-CW-C= 60. 117.1 JT-R 2014/04 furan MP2/aug-cc-pVTZ OA-CW-OH 60. 115.0 JT-R 2014/04 furan MP2/aug-cc-pVTZ OA-CW-OS 60. 115.9 JT-R 2014/04 furan MP2/aug-cc-pVTZ OA-CW-SH 60. 116.3 JT-R 2014/04 furan MP2/aug-cc-pVTZ OA-CW-S 60. 116.8 JT-R 2014/04 furan MP2/aug-cc-pVTZ OA-CW-NT 60. 116.8 JT-R 2014/04 furan MP2/aug-cc-pVTZ S -CW-HA 35. 125.0 wlj 12/07 SA-CR-HA 35. 125.0 wlj 12/07 SA-CW-CT 70. 125.0 wlj 1/09 SA-CP-CT 70. 121.4 JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ SA-CP-CM 70. 121.4 JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ SA-CP-C= 70. 121.4 JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ SA-CP-OH 70. 120.3 JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ CS-CP-CM 70. 128.5 JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ CS-CP-C= 70. 128.5 JT-R 2014/04 thiophenes MP2/aug-cc-pVTZ S -CR-CT 70. 125.0 wlj 1/09 S -CW-N 70. 125.0 wlj 12/07 S -CR-N 70. 125.0 wlj 12/07 S -CR-NT 70. 120.2 wlj NB-CR-NT 70. 126.1 wlj S -CW-CV 70. 111.0 wlj S -CW-CS 65. 130.0 JT-R 2014/04 thiomethyl pyrrole MP2/aug-cc-pVTZ was 70,111.0 wlj SH-CW-CS 65. 130.0 JT-R 2014/04 thiol pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj OH-CW-CS 65. 130.0 JT-R 2014/04 hydroxy pyrrole MP2/aug-cc-pVTZ was using 70,120.0 wlj OH-CP-CS 65. 127.7 JT-R 2014/04 hydroxy thiophene MP2/aug-cc-pVTZ was using 70,120.0 wlj S -CB-CB 70. 111.0 wlj NA-CB-CS 70. 107.7 wlj/ah NA-CW-CS 70. 107.7 wlj/nm CW-CS-CS 70. 107.3 " CB-CS-CS 70. 107.3 " CB-CB-CS 70. 107.3 " CW-CS-HA 35. 125.7 " CW-CS-C! 70. 125.7 " CW-CV-C! 70. 125.7 " CS-CW-C! 70. 132.1 " CS-CS-C! 70. 127.5 " CS-CW-HA 35. 132.1 " CS-CW-CT 70. 134.0 JT-R 2014/04 CS-CP-CT 70. 128.5 JT-R 2014/04 CS-CW-CA 70. 132.1 wlj/nm CS-CS-HA 35. 127.5 " CU-NB-NA 70. 104.1 " CW-NB-NA 70. 104.1 " NB-CU-HA 35. 118.9 " NB-CU-CT 70. 118.9 " NB-CW-CT 70. 118.9 " NB-CU-CZ 70. 118.9 CU-CS-CW 70. 103.8 " CW-CS-CW 70. 103.8 " NB-CU-CS 70. 111.9 " NB-CW-CS 70. 111.9 " CA-CU-HA 35. 128.6 " CU-CA-HA 35. 128.2 " CU-NB-OS 70. 105.3 " NB-NA-CW 56. 113.1 " CB-NA-NB 56. 113.1 " CR-NA-NB 56. 113.1 " NB-NA-H 56. 119.3 " wlj 6/13 NB-NA-CA 70. 118.4 " NB-NA-CT 70. 118.4 " CW-OA-NB 70. 108.9 " C -N -OS 70. 108.6 " N -OS-CB 70. 104.5 " NB-OA-CR 70. 101.3 JT-R oxatriazoles NB-CR-OA 70. 115.0 JT-R oxatriazoles CR-NB-OA 70. 107.3 JT-R oxatriazoles NB-CR-SA 70. 115.0 " CR-OS-CW 70. 104.0 " CV-CW-OA 70. 108.0 " CV-CW-OS 70. 108.0 " HA-CR-OA 35. 117.0 " OS-CM-HC 35. 114.5 CB-CA-HA 35. 120.0 CB-CA-N2 70. 123.5 ADE CB-CA-NC 70. 117.3 ADE CD-CA-CD 85. 120. PHE(OL) CJ-CA-N2 70. 120.1 CYT CJ-CA-NC 70. 121.5 CYT CM-CA-N2 70. 120.1 CM-C=-N 70. 120.1 CA-CA-N2 70. 120.1 wlj CM-CA-NC 70. 121.5 CM-C=-NC 70. 121.5 C=-CA-NC 70. 121.5 CM-CA-NA 70. 121.5 copy from above for CytH+ (jtr 5-14-91) CN-CA-HA 35. 120.0 NY-CA-NY 70. 111.8 jtr: neutral ARG NC-CA-NY 70. 124.1 jtr: neutral ARG CA-NC-H 35. 113.0 jtr: neutral ARG CA-NY-H 50. 112.5 jtr: neutral ARG CA-NY-CT 50. 120.5 jtr: neutral ARG H -NY-H 43.6 106.4 jtr: neutral ARG CT-NY-H 35. 109.5 jtr: neutral ARG CT-CT-NY 80.0 111.2 jtr: neutral ARG HC-CT-NY 35. 109.5 jtr: neutral ARG N2-CA-N2 70. 120. ARG(OL) N2-CA-NA 70. 116.0 GUA N2-CA-NC 70. 119.3 ADE,GUA N2-CQ-NC 70. 119.3 wlj N2-CQ-N 70. 116.0 wlj NA-CA-NC 70. 123.3 GUA NA-CM-NC 70. 123.3 GUA C -CB-CB 85. 119.2 GUA C -CV-CB 85. 119.2 wlj C -CB-NB 70. 130. GUA C -CV-NB 70. 130. GUA N -CQ-NC 70. 123.3 wlj C -CS-CW 70. 130. wlj C -CB-CW 70. 130. wlj CA-CB-CA 85. 134.9 TRP(OL) CS-CB-CA 85. 134.9 CS-CB-CD 85. 134.9 CS-CB-CN 85. 108.8 CA-CB-CB 85. 117.3 ADE C!-CB-CB 85. 117.3 ADE CA-CB-CN 85. 116.2 TRP CA-CB-NB 70. 132.4 ADE CB-CB-N* 70. 106.2 GUA,ADE CB-CB-NA 70. 106.2 wlj CV-CB-NA 70. 106.2 wlj CS-CR-NA 70. 106.2 wlj CB-CB-NB 70. 111.0 GUA,ADE CR-CS-CW 70. 110.4 wlj CB-CB-NC 70. 127.7 GUA,ADE CA-CB-NC 70. 118.4 wlj 7/14 CB-CB-N 70. 127.7 wlj CS-CR-NC 70. 127.7 wlj CD-CB-CN 85. 116.2 TRP N*-CB-NC 70. 126.2 GUA,ADE NA-CB-NC 70. 126.2 wlj NB-CB-N 70. 126.2 wlj NB-CR-N 70. 126.2 wlj NA-CR-NC 70. 126.2 wlj C!-CR-OS 70. 122.0 wlj 12/06 ######## C!-CR-NB 70. 130.0 wlj 12/06 C!-CR-NB 70. 125.2 MKD MP2(full)/6-311G(d,p) changed from 130.0 CR-NB-NB 70. 109.0 wlj 12/06 CV-NB-NB 70. 109.3 wlj 6/13 CV-NB-OA 70. 110.3 wlj 6/13 CV-NB-SA 70. 113.3 JT-R thiadiazoles CR-OA-CR 70. 107.0 wlj 12/06 CW-CW-NA 70. 120.0 C -CD-CD 85. 120. TYR(OL) CA-CD-CD 85. 120. PHE CB-CD-CD 85. 120. TRP(OL) CD-CD-CD 85. 120. PHE(OL) CD-CD-CN 85. 120. TRP(OL) N*-CE-NB 70. 113.9 ADE,GUA CA-CA-NA 70. 108.7 TRP(OL) C -CH-C2 63.0 111.1 AA C -CH-C3 63.0 111.1 ALA C -CH-CH 63.0 111.1 ILE C -CH-N 63.0 110.1 AA WORK DONE ON 6/23/82 C -CH-NT 80.0 109.7 AA C2-CH-CH 63.0 111.5 SUG,ILE C2-CH-N 80.0 109.7 ALA JACS 94, 2657 C2-CH-N* 80.0 109.5 SUG C2-CH-OS 80.0 109.5 SUG C3-CH-C3 63.0 111.5 VAL C3-CH-CH 63.0 111.5 ILE C3-CH-N 80. 109.5 ** C3-CH-OH 80.0 109.5 THR CH-CH-CH 63.0 111.5 SUG CH-CH-N 80.0 109.7 ILE JACS 94, 2657 CH-CH-N* 80.0 109.5 SUG CH-CH-OH 80.0 109.5 THR,end sugar CH-CH-OS 80.0 109.5 SUG N*-CH-OS 80.0 109.5 SUG NC-CI-NC 70. 129.1 ADE C -CJ-CJ 85. 120.7 URA CA-CJ-CJ 85. 117.0 CYT CJ-CJ-N* 70. 121.2 CYT CM-CJ-N* 70. 121.2 THY N*-CK-NB 70. 113.9 NA-CK-NB 70. 113.9 wlj NA-CK-H5 35. 123.05 N*-CK-H5 35. 123.05 NB-CK-H5 35. 123.05 C -CM-C3 85. 119.7 THY C -CM-CJ 85. 120.7 THY C -CM-CM 85. 120.7 C -CM-CT 70. 119.7 C -CA-CT 70. 119.7 wlj C -CM-HC 35. 119.7 C -CM-HA 35. 119.7 C3-CM-CJ 85. 119.7 THY CA-CM-CM 85. 117.0 CA-C=-CM 85. 117.0 CA-C#-C# 85. 117.0 CA-CM-HC 35. 123.3 CP-CM-HC 35. 123.3 CA-C=-HC 35. 123.3 CA-C#-HC 35. 123.3 CJ-CM-CT 85. 119.7 CM-CM-CT 70. 124.0 wlj CM-CM-CZ 70. 124.0 wlj C#-C#-CZ 70. 124.0 wlj C#-C#-CT 70. 124.0 wlj CM-C=-C= 70. 124.0 wlj C#-C=-CM 70. 124.0 wlj C#-C#-C= 70. 124.0 wlj C#-C#-C# 70. 124.0 wlj CM-C=-C 70. 118.7 wlj CM-C=-CT 70. 124.0 wlj C=-C=-CT 70. 124.0 wlj C=-C#-CT 70. 124.0 wlj C#-C=-CT 70. 124.0 wlj CT-CM-C= 70. 124.0 mwm CM-CT-CM 63. 112.4 mwm CM-CM-HC 35. 120.0 wlj CM-CM-HA 35. 120.0 wlj C#-C#-HC 35. 120.0 wlj CM-CM-H4 35. 119.7 CM-C=-HC 35. 120.0 wlj C=-CM-HC 35. 120.0 wlj C=-C=-HC 35. 120.0 wlj C=-CM-HA 35. 120.0 wlj C=-C=-HA 35. 120.0 wlj CM-C=-HA 35. 120.0 wlj C!-C=-HA 35. 120.0 wlj N=-C=-HC 35. 120.0 wlj imine check CZ-C=-HC 35. 120.0 wlj CZ-CM-HC 35. 120.0 wlj C#-C=-HC 35. 120.0 wlj C=-C#-HC 35. 120.0 wlj CT-C -HC 35. 115.0 wlj HC-C -HC 35. 115.0 wlj check CA-C -HC 35. 115.0 wlj CT-CM-HC 35. 117.0 wlj HC-CM-HC 35. 117.0 wlj CT-CM-CT 70. 130.0 wlj CT-C+-CT 172.8 120.0 wlj JACS 94, 4632 (1972) CT-C+-HC 144.0 120.0 wlj " CT-CT-C+ 63.0 105.0 wlj HC-CT-C+ 35.0 105.0 wlj CM-C=-N= 70. 121.2 CM-CM-N* 70. 121.2 CM-CM-NA 70. 121.2 copy from above for CytH+ (jtr 5-14-91) HC-CM-N* 35. 119.1 HC-CM-NA 35. 119.1 copy from above for CytH+ (jtr 5-14-91) CA-CN-CB 85. 122.7 TRP CA-CN-NA 70. 132.8 TRP(OL) CB-CN-CD 85. 122.7 TRP CB-CA-CW 63.0 106.4 CB-CA-CT 70. 128.6 CB-CN-NA 70. 104.4 CD-CN-NA 70. 132.8 TRP(OL) HA-CQ-NC 35. 115.45 H5-CQ-NC 35. 115.45 NC-CQ-NC 70. 129.1 HA-CR-NA 35. 120.0 HA-CX-NA 35. 120.0 jtr: HIP HD2-CD2-NE2 HA-CR-NB 35. 120.0 HA-CK-N* 35. 120.0 HA-CK-NA 35. 120.0 wlj HA-CK-NB 35. 120.0 wlj NA-CR-NA 70. 106.7 MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP NA-CR-NB 70. 110.5 MKD MP2(full)/6-311G(d,p) changed from 120.0 NA-CR-CT 70. 125.0 wlj NA-CR-CA 70. 125.0 wlj NB-CR-CT 70. 125.0 wlj NA-CR-SY 70. 120. wlj NB-CR-SY 70. 120. wlj NB-CR-S 70. 113.6 wlj C -CT-CT 63.0 111.1 AA CM-CT-CT 63.0 111.1 " wlj CW-CT-HC 35.0 109.5 jtr: HID HB-CB-CG CP-CT-HC 35.0 109.5 JT-R 2014/04: thiophenes CV-CT-HC 35.0 109.5 jtr: HIE HB-CB-CG CX-CT-HC 35.0 109.5 jtr: HIP HB-CB-CG C -CT-HC 35. 109.5 C -CT-N 63.0 110.1 AA WORK DONE ON 6/23/82 C -CT-NC 63.0 110.1 wlj CS-CT-CT 63.0 115.6 wlj CS-CT-HC 35. 109.5 wlj CA-CT-CT 63. 114. PHE(OL) SCH JPC 79,2379 CA-CT-HC 35. 109.5 CA-N3-H3 35. 109.5 wlj anilinium CW-CT-CT 63.0 114.0 jtr: HID CA-CB-CG CV-CT-CT 63.0 114.0 jtr: HIE CA-CB-CG CX-CT-CT 63.0 114.0 jtr: HIP CA-CB-CG CM-CT-HC 35. 109.5 C=-CT-HC 35. 109.5 wlj CT-CT-CT 58.35 112.7 CHARMM 22 parameter file CF-CF-CF 58.35 112.7 wlj C3-CT-C3 40. 109.5 C2-CT-C2 40. 109.5 C2-CT-C3 40. 109.5 C3-CT-C 63. 109.5 from CA-CT-CT CT-CT-HC 37.5 110.7 CHARMM 22 CT-HC-DM 37.5 109.47 wlj CT-HC-HC 0. 37.0 wlj DM-HC-HC 0. 109.47 wlj CT-OS-DM 10.0 109.47 wlj CA-OS-DM 10.0 109.47 wlj CT-OH-DM 10.0 109.47 wlj CA-OH-DM 10.0 109.47 wlj OH-HO-DM 10.0 109.47 wlj HO-OH-DM 10.0 109.47 wlj CT-S -DM 10.0 109.47 wlj CT-SH-DM 10.0 109.47 wlj SH-HS-DM 10.0 109.47 wlj CT-F -DM 10.0 109.47 wlj 1/19 CA-F -DM 10.0 109.47 wlj 1/19 CT-Cl-DM 10.0 109.47 wlj 1/19 CA-Cl-DM 10.0 109.47 wlj 1/19 CT-Br-DM 10.0 109.47 wlj 1/19 CA-Br-DM 10.0 109.47 wlj 1/19 CT-I -DM 10.0 109.47 wlj 1/19 CA-I -DM 10.0 109.47 wlj 1/19 NZ-CZ-DM 10.0 90.0 wlj CA-NT-DM 10.0 109.5 wlj NO-ON-DM 10.0 109.5 wlj C -N -DM 10.0 109.5 wlj DM-ON-DM 10.0 109.5 wlj DM-NT-H 10.0 100. wlj DM-N -H 10.0 100. wlj DM-N3-CT 10.0 100. wlj DM-N3-CA 10.0 100. wlj DM-N3-CR 10.0 100. wlj CR-OS-DM 10.0 125. wlj CW-OS-DM 10.0 125. wlj CB-OS-DM 10.0 125. wlj NB-OS-DM 10.0 125. wlj NB-NB-DM 10.0 125. wlj CR-NB-DM 10.0 125. wlj NA-NB-DM 10.0 125. wlj CW-S -DM 10.0 130. wlj NB-S -DM 10.0 130. wlj CR-S -DM 10.0 130. wlj CT-CT-N 80.0 109.7 ALA JACS 94, 2657 CT-CT-NM 80.0 109.7 ALA JACS 94, 2657 CT-CT-N* 50. 109.5 CT-CO-N* 50. 109.5 jtr (12/7/01) CT-CT-N2 80.0 111.2 ARG JCP 76, 1439 C -CT-N3 80.0 111.2 Amino terminal residues C -CT-NT 80.0 111.2 wlj CA-CT-NT 80.0 111.2 wlj CA-CT-NA 80.0 111.2 wlj CT-CT-N3 80.0 111.2 LYS(OL) JCP 76, 1439 CT-CT-OH 50. 109.5 CA-CT-OH 50. 109.5 wlj CT-CT-OS 50. 109.5 CA-CT-OS 50. 109.5 CT-CT-S 50. 114.7 CYX SCHERAGA JPC 79,1428 CT-CT-SH 50.0 108.6 CYS CA-CT-S 50. 114.7 wlj CW-CT-S 50. 114.7 wlj NT-NT-H 35.0 106.0 wlj 1/14 CT-NT-H 35.0 109.5 CA-NT-H 35.0 116.0 wlj anilines 9/06 CA-NT-CA 50.0 116.0 wlj anilines 9/06 CA-NT-CT 50.0 116.0 wlj anilines 9/06 CP-NT-H 35.0 116.0 JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 CP-NT-CT 50.0 116.0 JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 CT-NT-CT 51.8 107.2 wlj - MM3 based JACS 112, 8314 (90) CT-NT-CH 51.8 107.2 " CT-NT-C2 51.8 107.2 " CT-NT-C3 51.8 107.2 " CH-NT-CH 51.8 107.2 " CH-NT-C2 51.8 107.2 " CH-NT-C3 51.8 107.2 " C2-NT-C2 51.8 107.2 " C2-NT-C3 51.8 107.2 " C3-NT-C3 51.8 107.2 " HC-CT-HC 33. 107.8 CHARMM 22 DM-CM-HC 10. 90.0 wlj DM-C=-HC 10. 90.0 wlj DM-CM-CM 2. 90.0 wlj DM-CZ-CZ 5. 90.0 wlj DM-CZ-CA 5. 90.0 wlj DM-CZ-HC 5. 90.0 wlj DM-CM-C= 2. 90.0 wlj DM-C=-C= 2. 90.0 wlj DM-C=-CM 2. 90.0 wlj DM-DM-DM 33. 109.47 wlj DM-HC-DM 33. 109.47 wlj DM-HA-DM 33. 109.47 wlj DM-HO-DM 33. 109.47 wlj DM-HS-DM 33. 109.47 wlj DM-H -DM 33. 109.47 wlj DM-OS-DM 5. 109.47 wlj DM-OH-DM 5. 109.47 wlj DM-S -DM 5. 109.47 wlj DM-SH-DM 5. 109.47 wlj DM-DM-F 10. 180.0 wlj DM-DM-Cl 10. 180.0 wlj DM-DM-Br 10. 180.0 wlj DM-DM-I 10. 180.0 wlj D3-D3-D3 33. 120.00 JZV D3-D3-DM 33. 120.00 JZV DM-DM-D3 33. 109.47 JZV D3-DM-D3 33. 109.47 JZV DM-D3-DM 33. 120.00 JZV CY-CY-HC 37.5 117.2 cyclopropanes - wlj 10/97 YC-CY-CY 30.0 79.2 " CY-CY-CY 30.0 83.0 " CY-CY-CT 37.5 117.2 " CY-CY-CA 37.5 121.3 " CY-CY-CP 37.5 121.3 " CY-CT-HC 37.5 110.7 " HC-CY-HC 35. 114.3 " HC-CY-CT 35. 114.3 " CT-CY-CT 35. 114.3 " HC-CY-CA 35. 114.0 " HC-CY-CP 35. 114.0 " CA-CA-CY 70. 120.7 " CY-CZ-CZ 150. 180.0 " CZ-CY-HC 35. 116.0 " CY-CY-CZ 65. 120.0 wlj 6/23 CY-CM-HC 35. 135.0 wlj CY-CY-N$ 80. 89.0 small rings - wlj CY-N$-C$ 50. 94.0 " N$-C$-CY 70. 91.0 " CY-CY-C$ 63. 85.0 " N$-C$-O 80. 134.0 " CY-C$-O 80. 134.0 " HC-CY-N$ 35. 111.0 " HC-CY-N 35. 108.0 " HC-CY-C$ 37.5 110.0 " CY-CY-N 37.5 126.0 " HC-CY-S 37.5 108.0 " CY-CY-S 55. 128.0 " CY-N -C 55. 128.0 " CY-N -H 40. 113.0 " N -CY-C$ 70. 117.0 " N$-CY-S 55. 109.0 " C$-N$-CT 55. 127.0 " CY-S -CT 62. 94.0 " CY-N$-CT 50. 126.0 " N$-CT-CT 80. 110.0 " N$-CT-HC 35. 109.5 " N$-CT-C 80. 113.0 " CY-O$-CY 60. 90.0 " CY-CY-O$ 50. 90.0 " CT-CY-O$ 37.5 114.0 " CA-CY-O$ 37.5 114.0 " HC-CY-O$ 37.5 114.0 " HC-CT-N 35. 109.5 HC-CT-NM 35. 109.5 HC-CT-N* 35. 109.5 jtr (12/7/01) HC-CO-N* 35. 109.5 HC-CT-NA 35. 109.5 copy from above for CytH+ (jtr 5-14-91) HC-CT-N2 35. 109.5 HC-CT-N3 35. 109.5 HC-CT-NT 35. 109.5 JACS 115, 9620 (93) DM-H -NT 10. 109.5 wlj HC-CT-NC 35. 109.5 HC-CT-OH 35. 109.5 HC-CT-OS 35.0 109.5 SUG HC-CT-S 35. 109.5 HC-CT-P 41. 109.5 wlj 11/95 MM3 based JACS 114, 8536 (92) CT-CT-P 43. 109.5 " CA-CT-P 43. 109.5 " CT-CT-P+ 43. 109.5 wlj 9/97 CT-P+-CT 45. 109.5 " AMBER OS-P-OS HC-CT-P+ 41. 109.5 " HC-CT-SH 35. 109.5 N*-CT-OS 50. 109.5 N*-CO-OS 50. 109.5 jtr (12/7/01) CW-CW-NB 70. 120.0 HA-CV-NB 35. 121.7 wlj 6/13 C!-CV-NB 35. 121.7 wlj 6/13 H4-CW-NA 35. 120.0 HA-CA-NA 35. 120.0 C -N -C2 50. 121.9 PRO(OL) C -N -C3 50. 121.9 TEST!!!!!!!! C -N -CH 50. 121.9 AA(OL) C -N -CT 50. 121.9 C -NM-CT 50. 121.9 C -N -CA 50. 121.9 wlj CA-N2-CA 50. 121.9 wlj C -N -H 35. 119.8 AA(OL) CQ-NC-DM 5. 119.8 wlj C2-N -C3 50. 121.9 C -N -H2 35. 120. GLN,ASN ** C2-N -CH 50. 118. PRO(OL) DETAR JACS 99,1232 C2-N -H 38. 118.4 AA(OL) C3-N -H 38. 118.4 CH-N -H 38. 118.4 AA(OL) CT-N -CT 50. 118. PRO(OL) DETAR JACS 99,1232 CT-N2-CT 50. 118. CT-NM-CT 50. 118. PRO(OL) CA-N -CT 50. 118. wlj CA-NC-CT 50. 118. wlj CT-N -H 38. 118.4 H -N -H 35. 120. ADE,CYT,GUA,GLN,ASN ** ######## H -N2-H 35. 113. wlj H -N2-H 35. 120. MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 H3-N -H3 35. 120. ADE,CYT,GUA,GLN,ASN ** C -N*-CH 70. 117.6 URA,CYT C -N*-CJ 70. 121.6 URA,CYT C -N*-CM 70. 121.6 C -NA-CM 70. 121.6 copy from above for CytH+ (jtr 5-14-91) C -N*-CT 70. 117.6 C -N*-CO 70. 117.6 jtr 12/11/01 C -N*-H 35. 119.2 C3-N*-CB 70. 125.8 9 methylated guan,aden C3-N*-CE 70. 128.8 Methylated purines C3-N*-CK 70. 128.8 CB-N*-CE 70. 105.4 GUA,ADE CB-N*-CH 70. 125.8 GUA,ADE CE-N*-CH 70. 128.8 GUA,ADE CE-N*-CT 70. 128.8 CE-N*-H 35. 127.3 CH-N*-CJ 70. 121.2 URA,CYT CH-N*-CK 70. 128.8 CJ-N*-CT 70. 121.2 CJ-N*-H 35. 119.2 CM-N*-CT 70. 121.2 CM-N*-CO 70. 121.2 jtr 12/11/01 CM-N*-H 35. 119.2 CM-NA-H 35. 119.2 copy from above for CytH+ (jtr 5-14-91) C2-N2-CA 50. 123.2 ARG(OL) C2-N2-H2 35. 118.4 ARG(OL) C2-N2-H3 35. 118.4 ARG(OL) C3-N2-CA 50. 123.2 ARG(OL) C3-N2-H2 35. 118.4 ARG(OL) CA-N2-CT 50. 123.2 ARG(OL) CA-N2-H 35. 120. ARG(OL) CQ-N2-H 35. 120. wlj CA-N2-H2 35. 120. ADE,CYT,GUA,ARG CA-N2-H3 35. 120. ADE,CYT,GUA,ARG CT-N2-H3 35. 118.4 ARG(OL) CT-N2-H 35. 118.4 H2-N2-H2 35. 120. ADE,CYT,GUA,GLN,ASN,ARG H3-N2-H3 35. 120. ADE,CYT,GUA,GLN,ASN,ARG C2-N3-H3 35. 109.5 LYS C3-N3-H3 35. 109.5 CT-N3-H3 35. 109.5 LYS H3-N3-H3 35. 109.5 LYS CT-N3-CT 50. 113.0 proline j.phys chem 1979 p 2361 CA-N3-CT 55. 114.0 wlj C -NA-C 70. 126.4 URA C -N -C 70. 126.4 wlj C -NA-CA 70. 125.2 GUA C -N -CQ 70. 125.2 wlj C -NA-H 35. 116.8 GUA,URA(2) CA-NA-H 35. 118.0 GUA CQ-N -H 35. 118.0 wlj CG-NA-CN 70. 111.6 TRP(OL) CG-NA-CR 70. 107.3 HIS(OL) CG-NA-H 35. 126.35 HIS(OL) CN-NA-CW 70. 111.6 TRP(OL) CN-NA-H 35. 123.1 TRP CR-NA-H 35. 124.00 HIS(OL) CW-NA-H 35. 124.00 JT-R 2014/04 changed back from 129.2 wlj 6/13 CX-NA-H 35. 124.00 jtr HIP CW-NA-CT 70. 124.00 wlj CB-N*-CK 70. 105.4 CB-N*-CT 70. 125.8 CB-N*-CO 70. 125.8 jtr (12/7/01) CB-N*-H 30. 125.8 CK-N*-CT 70. 128.8 CK-N*-CO 70. 128.8 jtr (12/7/01) CK-N*-H 30. 128.8 CB-NA-CK 70. 105.4 wlj CB-NA-CT 70. 125.8 wlj CB-NA-H 30. 125.8 wlj CK-NA-CT 70. 128.8 wlj CK-NA-H 30. 128.8 wlj CB-NB-CE 70. 103.8 GUA,ADE CB-NB-CK 70. 103.8 CR-NB-CR 70. 110.0 JT-R thiadiazoles CR-NB-CV 70. 104.0 wlj ai purine 6/14 CR-NB-CB 70. 110.0 wlj CR-NB-CW 70. 110.0 C -NC-CA 70. 120.5 CYT C -NC-CT 70. 120.5 imine - check C -N=-C= 70. 120.5 imine - check CA-NC-CB 70. 112.2 GUA CM-NC-CB 70. 112.2 GUA CA-NC-CI 70. 118.6 ADE CA-NC-CQ 70. 118.6 CQ-NC-CQ 70. 118.6 wlj 1,3,5-triazine CB-NC-CI 70. 111.0 ADE CB-NC-CQ 70. 111.0 CR-NC-CQ 70. 111.0 wlj C2-NT-H 43.2 108.1 wlj MM3 based C3-NT-H 43.2 108.1 wlj MM3 based CH-NT-H 43.2 108.1 wlj MM3 based H -NT-H 43.6 106.4 wlj MM3 based H -N3-H 43.6 109.5 wlj H -N -OH 35. 110.2 wlj C -N -OH 46. 115.7 wlj N -OH-HO 49. 105.4 wlj C -OH-HO 35. 113.0 TYR(PHENOL) HARMONY MEOH CA-OH-HO 35. 113.0 CP-OH-HO 35. 109.0 JT-R 2014/04 hydroxy thiophene C -O -DM 35. 113.0 DM-O -DM 10. 117.0 CM-OH-HO 35. 109.0 wlj C2-OH-HO 55.0 108.5 SUG,SER(OL,mod) C3-OH-HO 55.0 108.5 SUG,SER(OL,mod) CH-OH-HO 55.0 108.5 THR(OL),SUG CT-OH-HO 55. 108.5 HO-OH-P 55.0 108.5 SUG(OL) C2-OS-C2 100.0 111.8 DME based C2-OS-C3 100.0 111.8 DME based CH-C -OS 81. 111.4 from FK506, SKF8 C -OS-CH 83. 116.9 from FK506 C -OS-CZ for SKF8 C -OS-C2 83. 116.9 C -OS-C3 83. 116.9 O -C -OS 83. 123.4 J.Comp.Chem.1990,11,1181 for SKF8 C -OS-CT 83. 116.9 " OS-C -CT 81. 111.4 " OS-C -CA 81. 111.4 wlj C -OS-CA 83. 116.9 wlj CA-CH-OS 80.0 109.5 SUG from AMBER/BOSS for SKF8 OS-CO-OH 92.6 111.55 Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) OS-CO-OS 92.6 111.55 ACETAL - wlj 2/93 C3-OS-CO 100.0 113.0 " C2-OS-CO 100.0 113.0 " CH-OS-CO 100.0 113.0 " C2-CO-OS 80.0 109.5 " C3-CO-OS 80.0 109.5 " C3-CO-C3 40.0 109.5 " C2-C2-CO 63.0 112.4 " C3-C2-CO 63.0 112.4 " OS-CO-CT 50. 109.5 hexopyranoses : CT-CT-OS - wd 3/95 Glucose CO-CT-CT 58.35 112.7 " : CT-CT-CT - wd 6/95 Glucose CT-CO-OH 50. 109.5 " : CT-CT-OH - wd 6/95 Glucose CT-CO-HC 37.5 110.7 " : CT-CT-HC - wd 6/95 Glucose CO-OH-HO 55. 108.5 " : CT-OH-HO - wd 6/95 Glucose OS-CO-HC 35.0 109.5 " : HC-CT-OS - wd 6/95 Glucose CO-OS-CT 60. 109.5 " : CT-OS-CT - wd 6/95 Glucose CO-CT-HC 37.5 110.7 " : CT-CT-HC - wd 6/95 Glucose CO-CT-OH 50. 109.5 " : CT-CT-OH - wd 6/95 Glucose OH-CO-HC 35.0 109.5 " : HC-CT-OS - wd 6/95 Glucose HC-CO-HC 33. 109.5 " : HC-CT-HC - wd 6/95 C2-OS-HO 55.0 108.5 SUG CA-OS-P 100.0 120.5 mll C2-OS-P 100.0 120.5 SUG(OL) C3-OS-P 100.0 120.5 DMPhos based CH-OS-CH 100.0 111.8 SUG(dme based) CH-OS-HO 55.0 108.5 SUG CH-OS-P 100.0 120.5 SUG CT-OS-CT 60. 109.5 Si-OS-Si 20. 145.0 wlj CT-OS-Si 40. 121.0 wlj Si-OH-HO 40. 117.0 wlj CT-Si-OS 60. 105.0 wlj CT-Si-OH 60. 107.0 wlj CT-Si-CT 37. 112.5 wlj fit to expt CT-CT-Si 40. 114.0 wlj fit to expt CA-Si-CT 40. 112.5 wlj CA-CA-Si 45. 121.0 wlj CT-Si-Si 40. 112.0 wlj H -Si-Si 25. 110.5 wlj OS-Si-OS 60. 110.0 wlj Si-CT-HC 35. 110.9 wlj fit to expt H -Si-H 33. 109.0 wlj fit to expt H -Si-CT 28. 110.5 wlj fit to expt H -Si-OH 35. 111.0 wlj H -Si-OS 35. 111.0 wlj H -Si-CA 30. 110.0 wlj F -Si-CT 35. 110.5 wlj Cl-Si-CT 35. 110.5 wlj Br-Si-CT 35. 110.5 wlj I -Si-CT 35. 110.5 wlj CT-OS-CA 75. 111.0 wlj 9/97 ######## CA-OS-CA 75. 111.0 wlj 9/08 CA-OS-CA 75. 116.3 MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 CT-OS-CM 75. 111.0 wlj CT-OS-P 100. 120.5 CT-OH-P 100. 120.5 jtr 12/10/01 O -C -O2 80. 126.0 adk O2-P -O2 140.0 119.9 SUG(OL) O2-P -OH 45.0 108.23 SUG(OL) O2-P -OS 100.0 108.23 SUG(OL) OH-P -OS 45.0 102.6 SUG(OL) OS-P -OS 45.0 102.6 SUG(OL) O -P -OH 100.0 108.23 SUG(OL) O -P -OS 100.0 108.23 SUG(OL) OH-P -OH 45.0 102.6 SUG(OL) CT-P -OS 45.0 109.5 wlj 11/95 CT-P -O2 45.0 109.5 wlj 11/95 CT-P -O 45.0 109.5 wlj 11/95 CA-P -OS 45.0 109.5 wlj 11/95 CA-P -OH 45.0 109.5 wlj 11/95 CA-P -O 45.0 109.5 wlj 11/95 C2-S -C3 62. 98.9 MET(OL) C2-S -LP 150. 96.7 C2-S -S 68. 103.7 CYX(OL) SCHERAGA JPC 79,1428 C3-S -LP 150. 96.7 C3-S -S 68. 103.7 CYX(OL) SCHERAGA JPC 79,1428 CT-S -CT 62. 98.9 MET(OL) CR-S -CW 74. 90.0 wlj CW-S -CW 74. 97.0 wlj CB-S -CB 74. 97.0 wlj CB-S -N 74. 92.4 wlj CR-S -CB 74. 97.0 wlj CW-S -CB 74. 97.0 wlj CT-S -LP 150. 96.7 CT-S -S 68. 103.7 CYX(OL) SCHERAGA JPC 79,1428 LP-S -LP 10. 160.0 LP-S -S 150. 96.7 C2-SH-HS 44. 96.0 CYS(OL) C2-SH-LP 150. 96.7 C3-SH-HS 44. 96.0 CYS(OL) C3-SH-LP 150. 96.7 CT-SH-HS 44. 96.0 CYS(OL) CA-SH-HS 50. 96.0 wlj CT-SH-LP 150. 96.7 HS-SH-HS 35. 92.07 HS-SH-LP 150. 96.7 LP-SH-LP 10. 160.0 P -OS-P 100. 120.5 C9-C8-C8 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C8-C7 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C8-CT 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C8-CH 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C8-C2 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C8-C3 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-C8 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-C7 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-CT 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-CH 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-C2 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-C3 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-C8 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-C7 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-CT 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-CH 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-C2 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-C3 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-C8 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-C7 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-CT 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-CH 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-C2 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-C3 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C7-C7-C7 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C7-C7-CT 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C7-C7-CH 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C7-C7-C2 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C7-C7-C3 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) CT-C8-CT 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C8-CH 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C8-C2 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C8-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CH-C8-CH 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CH-C8-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C2-C8-CH 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C2-C8-C2 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C2-C8-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C3-C8-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C7-CT 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C7-CH 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C7-C2 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C7-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CH-C7-CH 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CH-C7-C2 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CH-C7-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C2-C7-C2 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C2-C7-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C3-C7-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CA-OS-C2 100.0 111.8 AMBER(MMOD) 9/9/91 CA-CT-CA 40.0 109.5 " CA-CT-C2 63.0 114.0 " CA-CT-C 63.0 112.0 wlj N -CT-C2 80. 109.7 Added DSM (from N -CT-C3) HC-CT-C2 35. 109.5 Added DSM (from C -CT-HC) C -CT-C2 63. 111.1 Added DSM (from C3-CT-C ) CT-CA-NA 70. 120.00 Added DSM (from CT-CC-NA) CA-NA-CA 70. 125.2 Added DSM (from C -NA-CA) CA-CA-NB 70. 108.7 Added DSM (from CA-CA-NA) NA-CA-NB 70. 123.3 Added DSM (from NA-CA-NC) CA-NB-CA 70. 125.2 Added DSM (from C -NA-CA) HA-CA-NB 35. 119.1 Added DSM (from HC-CM-NA) CA-CA-N 70. 120.0 Added DSM (from CA-CA-NA) CA-N -H 35. 119.8 Added DSM (from C -N -H) NA-CM-N 70. 120.0 wlj CM-N -H 35. 119.8 wlj C=-N -H 35. 119.8 wlj CU-N -H 35. 119.8 wlj CW-N -H 35. 119.8 wlj CS-N -H 35. 119.8 wlj CB-CT-HC 35. 109.5 Added DSM (from CA-CT-HC) CA-CB-CT 70. 120. Added DSM (from CA-CA-CT) CB-CA-NA 70. 108.7 Added DSM (from CA-CA-NA) CB-CB-CT 70. 120. Added DSM (from CA-CA-CT) CB-CT-CT 63. 114. Added DSM (from CA-CT-CT) CT-CT-F 50. 109.5 PAK F-CT-HC (emd 5-09-94) CF-CF-F 50. 109.5 wlj C2-C2-F 50. 109.5 CA-CT-F 50. 109.5 wlj CA-CF-F 50. 109.5 wlj CM-CT-F 50. 109.5 wlj F -CT-F 77. 109.1 PAK F-CT-F (emd 5-09-94) F -CF-F 77. 109.1 wlj HC-CT-F 40. 107.0 wlj CT-C -C 80. 117.2 (JP 1-6-91) SKF8 C -C -O 80. 121.4 ketone (JP 1-5-91) SKF8 C -C -N 70. 116.6 (JP 1-5-91) SKF8 C9-C8-SY 70. 118. C8-SY-C3 62. 98.9 OY-SY-N 120.0 107.0 OY-SY-OH 74.0 108.7 SY-OH-HO 74.0 110.0 OY-SZ-CT 74.0 107.0 OY-SY-CT 74.0 108.9 OY-SY-CA 74. 107.2 N -SY-CA 100. 103.0 SY-CA-CA 85. 119.4 SY-CT-HC 35.0 109.5 SZ-CT-HC 35.0 109.5 CT-SY-CT 62.0 102.0 CA-SY-CT 62.0 102.0 CR-SY-CT 62.0 102.0 CT-SY-F 62.0 96.1 wlj 9/19 MP2/6-311+Gdp CA-SY-F 62.0 96.1 wlj 9/19 CT-SY-OY 74.0 110.5 wlj 9/19 CA-SY-OY 74. 107.2 wlj 9/19 OY-SY-F 62.0 106.2 wlj 9/19 CA-OS-SY 62.0 123.0 OS-SY-F 62.0 107.0 OS-SY-OY 62.0 107.0 CT-SZ-CT 62.0 96.0 CT-CT-SY 50.0 108.6 CT-CT-SZ 50.0 108.6 OH-SY-CT 75.0 96.4 OH-SY-CA 75.0 96.4 N -SY-CT 100.0 103.0 SY-N -CT 50. 120.0 H -N -SY 100.0 111.0 OS-C -N 81. 111.4 bhap, copy from OS-C -CT rcr HIVRT CT-NT-SY 50.0 108.6 bhap, copy from CT-CT-SY rcr HIVRT C -CT-F 50. 109.5 bhap, copy from CT-CT-F rcr HIVRT SY-CT-F 50. 109.5 bhap, copy from CT-CT-F rcr HIVRT SY-NT-H 35.0 115.0 bhap, adjusted from CT-NT-H rcr HIVRT C -CW-NA 85. 120. bhap, copy from C -CA-CA rcr HIVRT NT-C -CW 70. 116.0 bhap, copy from CT-C -CT rcr HIVRT C -CW-CS 85. 120. bhap, copy from C -CA-CA rcr HIVRT CB-CS-HA 35. 120.0 bhap, copy from CB-CA-HA rcr HIVRT CW-C -O 80. 120.4 bhap, copy from CA-C -O rcr HIVRT C -NT-CT 63.0 111.1 bhap, copy from C -CT-CT rcr HIVRT C -CT-C 63.0 111.1 lac, copy from C -CT-CT rcr HIVRT C -CT-OS 50. 109.5 lac, copy from CT-CT-OS rcr HIVRT N -CT-OS 50. 109.5 lac, copy from CT-CT-OS rcr HIVRT NT-C -O 80. 120.4 nev, copy from CT-C -O rcr HIVRT NT-C -CT 70. 116.0 nev, copy from CT-C -CT rcr HIVRT CA-NT-C 63.0 112.0 nev, copy from CA-CT-C rcr HIVRT CA-NT-SY 50.0 108.6 nev, copy from CT-CT-SY rcr HIVRT OY-SY-NT 74.0 108.9 nev, copy from OY-SY-CT rcr HIVRT NT-SY-CT 62.0 102.0 nev, copy from CT-SY-CT rcr HIVRT NT-CT-S 50. 114.7 nev, copy from CT-CT-S rcr HIVRT HC-CY-NT 35. 114.3 nev, copy from HC-CY-CT rcr HIVRT CY-CY-NT 37.5 117.2 nev, copy from CY-CY-CT rcr HIVRT CA-NT-CY 50. 109.5 nev, copy from CA-NT-CT rcr HIVRT NC-CA-Cl 75. 120.0 nev, copy from CA-CA-Cl rcr HIVRT NC-CA-NT 70. 116.0 nev, copy from NC-CA-CT rcr HIVRT CM-CM-CY 70. 124.0 hept, copy from CM-CM-CT rcr HIVRT CM-CY-HC 35. 109.5 hept, copy from CM-CT-HC rcr HIVRT CM-CY-CY 63. 114. hept, copy from CA-CT-CT rcr HIVRT C -CM-CY 70. 119.7 hept, copy from C -CM-CT rcr HIVRT N*-CM-CT 70. 120. hept, copy from PHE(OL) rcr HIVRT NA-CM-CT 70. 120. hept, copy from PHE(OL) rcr HIVRT S -CM-CM 85. 119.4 hept, copy from SY-CA-CA rcr HIVRT S -CM-N* 85. 119.4 hept, copy from SY-CA-CA rcr HIVRT S -CM-NA 85. 119.4 hept, copy from SY-CA-CA rcr HIVRT N*-CM-OS 70. 120. hept, copy from CA-CA-OS rcr HIVRT NA-CM-OS 70. 120. hept, copy from CA-CA-OS rcr HIVRT CA-S -CM 62. 104.2 hept, adjusted from CT-S -CT rcr HIVRT CM-OS-CA 75. 111.0 hept, copy from CT-S -CT rcr HIVRT CM-CT-CA 40.0 109.5 hept, copy from CA-CT-CA rcr HIVRT S -CA-CA 85. 119.4 thioanisole copy from SY-CA-CA rcr HIVRT P -CA-CA 85. 119.4 CA-S -CT 65. 97.0 thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) CZ-S -CT 65. 100.0 wlj 9/06 C -N -Zn 20. 126. Merz, JACS 113, 8262 (1991) HO-OH-Zn 100. 126. N -Zn-N 20. 109.5 N -Zn-O 20. 109.5 SA-CP-CY 70. 121.1 JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ CS-CP-CY 70. 128.4 JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ SA-CP-NT 70. 120.8 JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ CS-CP-NT 70. 128.6 JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ SA-CP-CV 70. 111.0 MKD New Thiophene MP2(full)/6-311G(d,p) SA-CP-CS 70. 111.0 MKD New Thiophene MP2(full)/6-311G(d,p) SA-CP-HA 35. 120.0 MKD New Thiophene MP2(full)/6-311G(d,p) CS-CP-HA 35. 128.2 MKD New Thiophene MP2(full)/6-311G(d,p) CP-CS-HA 35. 123.1 MKD New Thiophene MP2(full)/6-311G(d,p) CS-CS-CP 70. 112.3 MKD New Thiophene MP2(full)/6-311G(d,p) CP-C!-CA 63. 120.5 MKD New Thiophene MP2(full)/6-311G(d,p) CP-C!-NC 63. 116.8 MKD New Thiophene MP2(full)/6-311G(d,p) CP-C!-NA 63. 117.2 MKD New Thiophene MP2(full)/6-311G(d,p) CP-C!-C= 63. 123.8 MKD New Thiophene MP2(full)/6-311G(d,p) SA-CP-C! 63. 121.7 MKD New Thiophene MP2(full)/6-311G(d,p) CS-CP-C! 63. 127.7 MKD New Thiophene MP2(full)/6-311G(d,p) CP-CS-C! 63. 123.6 MKD New Thiophene MP2(full)/6-311G(d,p) CP-SA-CP 70. 92.2 MKD New Thiophene MP2(full)/6-311G(d,p) CR-SA-CR 70. 92.2 MKD New Thiophene MP2(full)/6-311G(d,p) CP-SA-NB 70. 92.2 MKD New Thiophene MP2(full)/6-311G(d,p) NC-C!-NC 70. 126.3 MKD MP2(full)/6-311G(d,p) new C!-CR-NA 70. 123.1 MKD MP2(full)/6-311G(d,p) new CR-C!-NC 70. 116.6 MKD MP2(full)/6-311G(d,p) new CV-C!-NC 70. 116.6 wlj 6/13 CW-C!-NC 70. 117.1 MKD MP2(full)/6-311G(d,p) new C=-C!-NA 70. 119.6 MKD MP2(full)/6-311G(d,p) new C -NA-C! 70. 126.6 MKD MP2(full)/6-311G(d,p) new C!-NA-H 35. 118.0 MKD MP2(full)/6-311G(d,p) new C=-CM-C 85. 121.7 MKD MP2(full)/6-311G(d,p) new HC-C=-C! 35. 119.9 MKD MP2(full)/6-311G(d,p) new CW-C!-NA 70. 116.4 MKD MP2(full)/6-311G(d,p) new C=-C!-CW 63. 124.7 MKD MP2(full)/6-311G(d,p) new C!-C=-C= 70. 118.1 MKD MP2(full)/6-311G(d,p) new CS-C!-NC 63. 117.0 MKD MP2(full)/6-311G(d,p) new C!-NA-CW 63. 125.2 MKD MP2(full)/6-311G(d,p) new NA-C!-NC 63. 116.2 MKD MP2(full)/6-311G(d,p) new CS-C!-NA 63. 116.8 MKD MP2(full)/6-311G(d,p) new C=-C!-CS 63. 124.2 MKD MP2(full)/6-311G(d,p) new C!-C!-NA 63. 116.6 MKD MP2(full)/6-311G(d,p) new C=-C!-C! 63. 123.9 MKD MP2(full)/6-311G(d,p) new CR-C!-NA 63. 114.3 MKD MP2(full)/6-311G(d,p) new C=-C!-CR 63. 126.0 MKD MP2(full)/6-311G(d,p) new NA-C!-CA 63. 119.8 MKD MP2(full)/6-311G(d,p) new C!-NA-NB 63. 119.9 MKD MP2(full)/6-311G(d,p) new NA-C!-NA 63. 115.7 MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? NX-C!-NC 63. 116.2 MKD synonym for NA-C!-NC NX-CW-HA 35. 121.6 MKD synonym for HA-CW-NA NX-CW-CS 70. 107.7 MKD synonym for NA-CW-CS CW-NX-C! 63. 125.2 MKD synonym for C!-NA-CW CW-NX-CW 70. 109.8 MKD synonym for CW-NA-CW NX-C!-CA 63. 119.8 MKD synonym for NA-C!-CA C!-NX-NB 63. 119.9 MKD synonym for C!-NA-NB NB-NX-CW 56. 113.1 MKD synonym for NB-NA-CW NX-C!-NA 63. 115.7 MKD synonym for NA-C!-NA C=-C!-NX 63. 123.8 MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone HA-CU-CS 35. 129.2 MKD MP2(full)/6-311G(d,p) - new pyrazole CU-NB-NX 70. 104.1 MKD synonym for CU-NB-NA HA-CS-CU 35. 128.5 MKD MP2(full)/6-311G(d,p) - new pyrazole N2-CR-NA 70. 126.65 MKD MP2(full)/aug-ccpVTZ - aminoimidazol H -N2-CR 35. 120. MKD MP2(full)/aug-ccpVTZ - aminoimidazol NE-C -NE 70. 105.8 MKD MP2(full)/6-311G(d,p) - hydantoin O -C -NE 70. 127.5 MKD MP2(full)/6-311G(d,p) - hydantoin CT-NE-C 70. 112.5 MKD MP2(full)/6-311G(d,p) - hydantoin C -CT-NE 70. 102.8 MKD MP2(full)/6-311G(d,p) - hydantoin HC-CT-NE 35. 109.5 MKD MP2(full)/6-311G(d,p) - hydantoin C!-NE-C 63. 124.0 MKD MP2(full)/6-311G(d,p) - hydantoin CA-C!-NE 63. 120.0 MKD CT-NE-CT 70. 123.2 MKD MP2(full)/6-311G(d,p) - hydantoin C -NE-C 70. 112.1 MKD MP2(full)/6-311G(d,p) - hydantoin CT-C -NE 70. 105.8 MKD MP2(full)/6-311G(d,p) - hydantoin H -NE-C 35. 112.5 MKD MP2(full)/6-311G(d,p) - hydantoin H -NE-CT 35. 123.2 MKD MP2(full)/6-311G(d,p) - hydantoin CT-CT-NE 70. 109.5 MKD C!-NC-NC 70. 117.0 MKD synonym for CA-NC-NC CQ-NC-NC 70. 118.2 MKD MP2(full)/6-311G(d,p) NB-CR-NB 70. 112.2 MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole NB-NB-NB 70. 109.4 MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole NB-NB-SA 70. 114.0 JT-R thiatriazole N -OS-CB 70. 104.5 " NB-OA-CR 70. 101.3 JT-R oxatriazole NB-OA-NB 70. 103.4 JT-R oxatriazole NB-SA-NB 70. 87.6 JT-R thiatriazole NB-CR-OA 70. 115.0 " NB-CR-SA 70. 115.0 " CR-NB-SA 70. 110.8 JT-R thiatriazole CR-OS-CW 70. 104.0 " CV-CW-OS 70. 108.0 " HA-CR-OA 35. 117.0 " OS-CM-HC 35. 114.5 CB-CA-HA 35. 120.0 CB-CA-N2 70. 123.5 ADE CB-CA-NC 70. 117.3 ADE CD-CA-CD 85. 120. PHE(OL) CJ-CA-N2 70. 120.1 CYT CJ-CA-NC 70. 121.5 CYT CM-CA-N2 70. 120.1 CA-CA-N2 70. 120.1 wlj CM-CA-NC 70. 121.5 C=-CA-NC 70. 121.5 CM-CA-NA 70. 121.5 copy from above for CytH+ (jtr 5-14-91) CN-CA-HA 35. 120.0 NY-CA-NY 70. 111.8 jtr: neutral ARG NC-CA-NY 70. 124.1 jtr: neutral ARG CA-NC-H 35. 113.0 jtr: neutral ARG CA-NY-H 50. 112.5 jtr: neutral ARG CA-NY-CT 50. 120.5 jtr: neutral ARG H -NY-H 43.6 106.4 jtr: neutral ARG CT-NY-H 35. 109.5 jtr: neutral ARG CT-CT-NY 80.0 111.2 jtr: neutral ARG HC-CT-NY 35. 109.5 jtr: neutral ARG N2-CA-N2 70. 120. ARG(OL) N2-CA-NA 70. 116.0 GUA N -C=-NA 70. 116.0 GUA N2-CA-NC 70. 119.3 ADE,GUA N -C=-NC 70. 119.3 ADE,GUA N2-CQ-NC 70. 119.3 wlj N2-CQ-N 70. 116.0 wlj NA-CA-NC 70. 123.3 GUA C -CB-CB 85. 119.2 GUA C -CB-NB 70. 130. GUA N -CQ-NC 70. 123.3 wlj C -CS-CW 70. 130. wlj C -CB-CW 70. 130. wlj CA-CB-CA 85. 134.9 TRP(OL) CS-CB-CA 85. 134.9 CS-CB-CD 85. 134.9 CS-CB-CN 85. 108.8 CA-CB-CB 85. 117.3 ADE C!-CB-CB 85. 117.3 ADE CA-CB-CN 85. 116.2 TRP CA-CB-NB 70. 132.4 ADE CB-CB-N* 70. 106.2 GUA,ADE CB-CB-NA 70. 106.2 wlj CS-CR-NA 70. 106.2 wlj CB-CB-NB 70. 111.0 GUA,ADE CR-CS-CW 70. 110.4 wlj CB-CB-NC 70. 127.7 GUA,ADE CB-CB-N 70. 127.7 wlj CS-CR-NC 70. 127.7 wlj CD-CB-CN 85. 116.2 TRP N*-CB-NC 70. 126.2 GUA,ADE NA-CB-NC 70. 126.2 wlj NB-CB-N 70. 126.2 wlj NB-CR-N 70. 126.2 wlj NA-CR-NC 70. 126.2 wlj C!-CR-OS 70. 122.0 wlj 12/06 ######## C!-CR-NB 70. 130.0 wlj 12/06 C!-CR-NB 70. 125.2 MKD MP2(full)/6-311G(d,p) changed from 130.0 CR-NB-NB 70. 109.0 wlj 12/06 CV-NB-NB 70. 109.3 wlj 6/13 CR-OS-CR 70. 107.0 wlj 12/06 CW-CW-NA 70. 120.0 C -CD-CD 85. 120. TYR(OL) CA-CD-CD 85. 120. PHE CB-CD-CD 85. 120. TRP(OL) CD-CD-CD 85. 120. PHE(OL) CD-CD-CN 85. 120. TRP(OL) N*-CE-NB 70. 113.9 ADE,GUA CA-CA-NA 70. 108.7 TRP(OL) C -CH-C2 63.0 111.1 AA C -CH-C3 63.0 111.1 ALA C -CH-CH 63.0 111.1 ILE C -CH-N 63.0 110.1 AA WORK DONE ON 6/23/82 C -CH-NT 80.0 109.7 AA C2-CH-CH 63.0 111.5 SUG,ILE C2-CH-N 80.0 109.7 ALA JACS 94, 2657 C2-CH-N* 80.0 109.5 SUG C2-CH-OS 80.0 109.5 SUG C3-CH-C3 63.0 111.5 VAL C3-CH-CH 63.0 111.5 ILE C3-CH-N 80. 109.5 ** C3-CH-OH 80.0 109.5 THR CH-CH-CH 63.0 111.5 SUG CH-CH-N 80.0 109.7 ILE JACS 94, 2657 CH-CH-N* 80.0 109.5 SUG CH-CH-OH 80.0 109.5 THR,end sugar CH-CH-OS 80.0 109.5 SUG N*-CH-OS 80.0 109.5 SUG NC-CI-NC 70. 129.1 ADE C -CJ-CJ 85. 120.7 URA CA-CJ-CJ 85. 117.0 CYT CJ-CJ-N* 70. 121.2 CYT CM-CJ-N* 70. 121.2 THY N*-CK-NB 70. 113.9 NA-CK-NB 70. 113.9 wlj NA-CK-H5 35. 123.05 N*-CK-H5 35. 123.05 NB-CK-H5 35. 123.05 C -CM-C3 85. 119.7 THY C -CM-CJ 85. 120.7 THY C -CM-CM 85. 120.7 C -CM-CT 70. 119.7 C -CA-CT 70. 119.7 wlj C -CM-HC 35. 119.7 C -CM-HA 35. 119.7 C3-CM-CJ 85. 119.7 THY CA-CM-CM 85. 117.0 C=-CM-CM 85. 117.0 CA-C=-CM 85. 117.0 CA-C#-C# 85. 117.0 CA-CM-HC 35. 123.3 CP-CM-HC 35. 123.3 CA-C=-HC 35. 123.3 CA-C#-HC 35. 123.3 CJ-CM-CT 85. 119.7 CM-CM-CT 70. 124.0 wlj CM-CM-CZ 70. 124.0 wlj C#-C#-CZ 70. 124.0 wlj C#-C#-CT 70. 124.0 wlj CM-C=-C= 70. 124.0 wlj C#-C=-CM 70. 124.0 wlj C#-C#-C= 70. 124.0 wlj C#-C#-C# 70. 124.0 wlj CM-C=-C 70. 118.7 wlj CM-C=-CT 70. 124.0 wlj C=-C=-CT 70. 124.0 wlj C=-C#-CT 70. 124.0 wlj C#-C=-CT 70. 124.0 wlj CT-CM-C= 70. 124.0 mwm CM-CT-CM 63. 112.4 mwm CM-CM-HC 35. 120.0 wlj C#-C#-HC 35. 120.0 wlj CM-CM-H4 35. 119.7 CM-C=-HC 35. 120.0 wlj C=-CM-HC 35. 120.0 wlj C=-C=-HC 35. 120.0 wlj C=-CM-HA 35. 120.0 wlj C=-C=-HA 35. 120.0 wlj CM-C=-HA 35. 120.0 wlj C!-C=-HA 35. 120.0 wlj N=-C=-HC 35. 120.0 wlj imine check CZ-C=-HC 35. 120.0 wlj CZ-CM-HC 35. 120.0 wlj C#-C=-HC 35. 120.0 wlj C=-C#-HC 35. 120.0 wlj CT-C -HC 35. 115.0 wlj HC-C -HC 35. 115.0 wlj check CA-C -HC 35. 115.0 wlj CT-CM-HC 35. 117.0 wlj HC-CM-HC 35. 117.0 wlj CT-CM-CT 70. 130.0 wlj CT-C+-CT 172.8 120.0 wlj JACS 94, 4632 (1972) CT-C+-HC 144.0 120.0 wlj " CT-CT-C+ 63.0 105.0 wlj HC-CT-C+ 35.0 105.0 wlj CM-C=-N= 70. 121.2 CM-CM-N* 70. 121.2 CM-CM-NA 70. 121.2 copy from above for CytH+ (jtr 5-14-91) HC-CM-N* 35. 119.1 HC-CM-NA 35. 119.1 copy from above for CytH+ (jtr 5-14-91) CA-CN-CB 85. 122.7 TRP CA-CN-NA 70. 132.8 TRP(OL) CB-CN-CD 85. 122.7 TRP CB-CA-CW 63.0 106.4 CB-CA-CT 70. 128.6 CB-CN-NA 70. 104.4 CD-CN-NA 70. 132.8 TRP(OL) HA-CQ-NC 35. 115.45 H5-CQ-NC 35. 115.45 NC-CQ-NC 70. 129.1 HA-CR-NA 35. 120.0 HA-CX-NA 35. 120.0 jtr: HIP HD2-CD2-NE2 HA-CR-NB 35. 120.0 HA-CK-N* 35. 120.0 HA-CK-NA 35. 120.0 wlj HA-CK-NB 35. 120.0 wlj NA-CR-NA 70. 106.7 MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP NA-CR-NB 70. 114.0 wlj ai purine 6/14 NA-CR-CT 70. 125.0 wlj NA-CR-CA 70. 125.0 wlj NB-CR-CT 70. 125.0 wlj NA-CR-SY 70. 120. wlj NB-CR-SY 70. 120. wlj NB-CR-S 70. 113.6 wlj C -CT-CT 63.0 111.1 AA CM-CT-CT 63.0 111.1 " wlj CW-CT-HC 35.0 109.5 jtr: HID HB-CB-CG CP-CT-HC 35.0 109.5 JT-R 2014/04: thiophenes CV-CT-HC 35.0 109.5 jtr: HIE HB-CB-CG CX-CT-HC 35.0 109.5 jtr: HIP HB-CB-CG C -CT-HC 35. 109.5 C -CT-N 63.0 110.1 AA WORK DONE ON 6/23/82 C -CT-NC 63.0 110.1 wlj CS-CT-CT 63.0 115.6 wlj CS-CT-HC 35. 109.5 wlj CA-CT-CT 63. 114. PHE(OL) SCH JPC 79,2379 CA-CT-HC 35. 109.5 CA-N3-H3 35. 109.5 wlj anilinium CW-CT-CT 63.0 114.0 jtr: HID CA-CB-CG CV-CT-CT 63.0 114.0 jtr: HIE CA-CB-CG CX-CT-CT 63.0 114.0 jtr: HIP CA-CB-CG CM-CT-HC 35. 109.5 C=-CT-HC 35. 109.5 wlj CT-CT-CT 58.35 112.7 CHARMM 22 parameter file CF-CF-CF 58.35 112.7 wlj C3-CT-C3 40. 109.5 C2-CT-C2 40. 109.5 C2-CT-C3 40. 109.5 C3-CT-C 63. 109.5 from CA-CT-CT CT-CT-HC 37.5 110.7 CHARMM 22 parameter file CT-HC-DM 37.5 109.47 wlj CT-HC-HC 0. 37.0 wlj DM-HC-HC 0. 109.47 wlj CT-OS-DM 10.0 109.47 wlj CA-OS-DM 10.0 109.47 wlj CT-OH-DM 10.0 109.47 wlj CA-OH-DM 10.0 109.47 wlj OH-HO-DM 10.0 109.47 wlj HO-OH-DM 10.0 109.47 wlj CT-S -DM 10.0 109.47 wlj CT-SH-DM 10.0 109.47 wlj SH-HS-DM 10.0 109.47 wlj NZ-CZ-DM 10.0 90.0 wlj CA-NT-DM 10.0 109.5 wlj NO-ON-DM 10.0 109.5 wlj C -N -DM 10.0 109.5 wlj DM-ON-DM 10.0 109.5 wlj DM-NT-H 10.0 100. wlj DM-N -H 10.0 100. wlj DM-N3-CT 10.0 100. wlj DM-N3-CA 10.0 100. wlj DM-N3-CR 10.0 100. wlj CR-OS-DM 10.0 125. wlj CW-OS-DM 10.0 125. wlj CB-OS-DM 10.0 125. wlj NB-OS-DM 10.0 125. wlj NB-NB-DM 10.0 125. wlj CR-NB-DM 10.0 125. wlj NA-NB-DM 10.0 125. wlj CW-S -DM 10.0 130. wlj NB-S -DM 10.0 130. wlj CR-S -DM 10.0 130. wlj CT-CT-N 80.0 109.7 ALA JACS 94, 2657 CT-CT-NM 80.0 109.7 ALA JACS 94, 2657 CT-CT-N* 50. 109.5 CT-CO-N* 50. 109.5 jtr (12/7/01) CT-CT-N2 80.0 111.2 ARG JCP 76, 1439 C -CT-N3 80.0 111.2 Amino terminal residues C -CT-NT 80.0 111.2 wlj CA-CT-NT 80.0 111.2 wlj CA-CT-NA 80.0 111.2 wlj CT-CT-N3 80.0 111.2 LYS(OL) JCP 76, 1439 CT-CT-OH 50. 109.5 CA-CT-OH 50. 109.5 wlj CT-CT-OS 50. 109.5 CA-CT-OS 50. 109.5 CT-CT-S 50. 114.7 CYX SCHERAGA JPC 79,1428 CT-CT-SH 50.0 108.6 CYS CA-CT-S 50. 114.7 wlj CW-CT-S 50. 114.7 wlj NT-NT-H 35.0 106.0 wlj 1/14 CT-NT-H 35.0 109.5 CA-NT-H 35.0 116.0 wlj anilines 9/06 CA-NT-CA 50.0 116.0 wlj anilines 9/06 CA-NT-CT 50.0 116.0 wlj anilines 9/06 CP-NT-H 35.0 116.0 JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 CP-NT-CT 50.0 116.0 JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 CT-NT-CT 51.8 107.2 wlj - MM3 based JACS 112, 8314 (90) CT-NT-CH 51.8 107.2 " CT-NT-C2 51.8 107.2 " CT-NT-C3 51.8 107.2 " CH-NT-CH 51.8 107.2 " CH-NT-C2 51.8 107.2 " CH-NT-C3 51.8 107.2 " C2-NT-C2 51.8 107.2 " C2-NT-C3 51.8 107.2 " C3-NT-C3 51.8 107.2 " HC-CT-HC 33. 107.8 CHARMM 22 DM-CM-HC 10. 90.0 wlj DM-C=-HC 10. 90.0 wlj DM-CM-CM 2. 90.0 wlj DM-CZ-CZ 5. 90.0 wlj DM-CZ-CA 5. 90.0 wlj DM-CZ-HC 5. 90.0 wlj DM-CM-C= 2. 90.0 wlj DM-C=-C= 2. 90.0 wlj DM-C=-CM 2. 90.0 wlj DM-DM-DM 33. 109.47 wlj DM-HC-DM 33. 109.47 wlj DM-HA-DM 33. 109.47 wlj DM-HO-DM 33. 109.47 wlj DM-HS-DM 33. 109.47 wlj DM-H -DM 33. 109.47 wlj DM-OS-DM 5. 109.47 wlj DM-OH-DM 5. 109.47 wlj DM-S -DM 5. 109.47 wlj DM-SH-DM 5. 109.47 wlj DM-F -DM 33. 109.47 wlj DM-Cl-DM 33. 109.47 wlj DM-Br-DM 33. 109.47 wlj DM-I -DM 33. 109.47 wlj CY-CY-HC 37.5 117.2 cyclopropanes - wlj 10/97 YC-CY-CY 30.0 79.2 " CY-CY-CY 30.0 83.0 " CY-CY-CT 37.5 117.2 " CY-CY-CA 37.5 121.3 " CY-CY-CP 37.5 121.3 " CY-CT-HC 37.5 110.7 " HC-CY-HC 35. 114.3 " HC-CY-CT 35. 114.3 " CT-CY-CT 35. 114.3 " HC-CY-CA 35. 114.0 " HC-CY-CP 35. 114.0 " CA-CA-CY 70. 120.7 " CY-CM-HC 35. 135.0 wlj CY-CY-N$ 80. 89.0 small rings - wlj CY-N$-C$ 50. 94.0 " N$-C$-CY 70. 91.0 " CY-CY-C$ 63. 85.0 " N$-C$-O 80. 134.0 " CY-C$-O 80. 134.0 " HC-CY-N$ 35. 111.0 " HC-CY-N 35. 108.0 " HC-CY-C$ 37.5 110.0 " CY-CY-N 37.5 126.0 " HC-CY-S 37.5 108.0 " CY-CY-S 55. 128.0 " CY-N -C 55. 128.0 " CY-N -H 40. 113.0 " N -CY-C$ 70. 117.0 " N$-CY-S 55. 109.0 " C$-N$-CT 55. 127.0 " CY-S -CT 62. 94.0 " CY-N$-CT 50. 126.0 " N$-CT-CT 80. 110.0 " N$-CT-HC 35. 109.5 " N$-CT-C 80. 113.0 " CY-O$-CY 60. 90.0 " CY-CY-O$ 50. 90.0 " CT-CY-O$ 37.5 117.2 " HC-CY-O$ 37.5 117.2 " HC-CT-N 35. 109.5 HC-CT-NM 35. 109.5 HC-CT-N* 35. 109.5 jtr (12/7/01) HC-CO-N* 35. 109.5 HC-CT-NA 35. 109.5 copy from above for CytH+ (jtr 5-14-91) HC-CT-N2 35. 109.5 HC-CT-N3 35. 109.5 HC-CT-NT 35. 109.5 JACS 115, 9620 (93) DM-H -NT 10. 109.5 wlj HC-CT-NC 35. 109.5 HC-CT-OH 35. 109.5 HC-CT-OS 35.0 109.5 SUG HC-CT-S 35. 109.5 HC-CT-P 41. 109.5 wlj 11/95 MM3 based JACS 114, 8536 (92) CT-CT-P 43. 109.5 " CA-CT-P 43. 109.5 " CT-CT-P+ 43. 109.5 wlj 9/97 CT-P+-CT 45. 109.5 " AMBER OS-P-OS HC-CT-P+ 41. 109.5 " HC-CT-SH 35. 109.5 N*-CT-OS 50. 109.5 N*-CO-OS 50. 109.5 jtr (12/7/01) CW-CW-NB 70. 120.0 HA-CV-NB 35. 121.7 wlj 6/13 C!-CV-NB 35. 121.7 wlj 6/13 H4-CW-NA 35. 120.0 HA-CA-NA 35. 120.0 HA-CM-NA 35. 120.0 C -N -C2 50. 121.9 PRO(OL) C -N -C3 50. 121.9 TEST!!!!!!!! C -N -CH 50. 121.9 AA(OL) C -N -CT 50. 121.9 C -NM-CT 50. 121.9 C -N -CA 50. 121.9 wlj CA-N2-CA 50. 121.9 wlj C -N -H 35. 119.8 AA(OL) CQ-NC-DM 5. 119.8 wlj C2-N -C3 50. 121.9 C -N -H2 35. 120. GLN,ASN ** C2-N -CH 50. 118. PRO(OL) DETAR JACS 99,1232 C2-N -H 38. 118.4 AA(OL) C3-N -H 38. 118.4 TEST!!!!!!! CH-N -H 38. 118.4 AA(OL) CT-N -CT 50. 118. PRO(OL) DETAR JACS 99,1232 CT-N2-CT 50. 118. CT-NM-CT 50. 118. PRO(OL) CA-N -CT 50. 118. wlj CA-NC-CT 50. 118. wlj CT-N -H 38. 118.4 H -N -H 35. 120. ADE,CYT,GUA,GLN,ASN ** ######## H -N2-H 35. 113. wlj H -N2-H 35. 120. MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 H3-N -H3 35. 120. ADE,CYT,GUA,GLN,ASN ** C -N*-CH 70. 117.6 URA,CYT C -N*-CJ 70. 121.6 URA,CYT C -N*-CM 70. 121.6 C -NA-CM 70. 121.6 copy from above for CytH+ (jtr 5-14-91) C -N*-CT 70. 117.6 C -N*-CO 70. 117.6 jtr 12/11/01 C -N*-H 35. 119.2 C3-N*-CB 70. 125.8 9 methylated guan,aden C3-N*-CE 70. 128.8 Methylated purines C3-N*-CK 70. 128.8 CB-N*-CE 70. 105.4 GUA,ADE CB-N*-CH 70. 125.8 GUA,ADE CE-N*-CH 70. 128.8 GUA,ADE CE-N*-CT 70. 128.8 CE-N*-H 35. 127.3 CH-N*-CJ 70. 121.2 URA,CYT CH-N*-CK 70. 128.8 CJ-N*-CT 70. 121.2 CJ-N*-H 35. 119.2 CM-N*-CT 70. 121.2 CM-N*-CO 70. 121.2 jtr 12/11/01 CM-N*-H 35. 119.2 CM-NA-H 35. 119.2 copy from above for CytH+ (jtr 5-14-91) C2-N2-CA 50. 123.2 ARG(OL) C2-N2-H2 35. 118.4 ARG(OL) C2-N2-H3 35. 118.4 ARG(OL) C3-N2-CA 50. 123.2 ARG(OL) C3-N2-H2 35. 118.4 ARG(OL) CA-N2-CT 50. 123.2 ARG(OL) CA-N2-H 35. 120. ARG(OL) CQ-N2-H 35. 120. wlj CA-N2-H2 35. 120. ADE,CYT,GUA,ARG CA-N2-H3 35. 120. ADE,CYT,GUA,ARG CT-N2-H3 35. 118.4 ARG(OL) CT-N2-H 35. 118.4 H2-N2-H2 35. 120. ADE,CYT,GUA,GLN,ASN,ARG H3-N2-H3 35. 120. ADE,CYT,GUA,GLN,ASN,ARG C2-N3-H3 35. 109.5 LYS C3-N3-H3 35. 109.5 CT-N3-H3 35. 109.5 LYS H3-N3-H3 35. 109.5 LYS CT-N3-CT 50. 113.0 proline j.phys chem 1979 p 2361 CA-N3-CT 55. 114.0 wlj C -NA-C 70. 126.4 URA C -N -C 70. 126.4 wlj C -NA-CA 70. 125.2 GUA C -N -CQ 70. 125.2 wlj C -NA-H 35. 116.8 GUA,URA(2) CA-NA-H 35. 118.0 GUA CQ-N -H 35. 118.0 wlj CG-NA-CN 70. 111.6 TRP(OL) CG-NA-CR 70. 107.3 HIS(OL) CG-NA-H 35. 126.35 HIS(OL) CN-NA-CW 70. 111.6 TRP(OL) CN-NA-H 35. 123.1 TRP CR-NA-H 35. 124.00 HIS(OL) CW-NA-H 35. 124.00 JT-R 2014/04 changed back from 129.2 wlj 6/13 CX-NA-H 35. 124.00 jtr HIP CW-NA-CT 70. 124.00 wlj CB-N*-CK 70. 105.4 CB-N*-CT 70. 125.8 CB-N*-CO 70. 125.8 jtr (12/7/01) CB-N*-H 30. 125.8 CK-N*-CT 70. 128.8 CK-N*-CO 70. 128.8 jtr (12/7/01) CK-N*-H 30. 128.8 CB-NA-CK 70. 105.4 wlj CB-NA-CT 70. 125.8 wlj CB-NA-H 30. 125.8 wlj CK-NA-CT 70. 128.8 wlj CK-NA-H 30. 128.8 wlj CB-NB-CE 70. 103.8 GUA,ADE CB-NB-CK 70. 103.8 CR-NB-CV 70. 110.0 HIS(OL) wlj 1/97 CR-NB-CB 70. 110.0 wlj CR-NB-CW 70. 110.0 C -NC-CA 70. 120.5 CYT C -NC-C= 70. 120.5 CYT C -NC-CT 70. 120.5 imine - check C -N=-C= 70. 120.5 imine - check CA-NC-CB 70. 112.2 GUA CA-NC-CI 70. 118.6 ADE CA-NC-CQ 70. 118.6 CQ-NC-CQ 70. 118.6 wlj 1,3,5-triazine CB-NC-CI 70. 111.0 ADE CB-NC-CQ 70. 111.0 CR-NC-CQ 70. 111.0 wlj C2-NT-H 43.2 108.1 wlj MM3 based C3-NT-H 43.2 108.1 wlj MM3 based CH-NT-H 43.2 108.1 wlj MM3 based H -NT-H 43.6 106.4 wlj MM3 based H -N3-H 43.6 109.5 wlj H -N -OH 35. 110.2 wlj C -N -OH 46. 115.7 wlj N -OH-HO 49. 105.4 wlj C -OH-HO 35. 113.0 TYR(PHENOL) HARMONY MEOH CA-OH-HO 35. 113.0 CP-OH-HO 35. 109.0 JT-R 2014/04 hydroxy thiophene C -O -DM 35. 113.0 DM-O -DM 10. 117.0 CM-OH-HO 35. 109.0 wlj C2-OH-HO 55.0 108.5 SUG,SER(OL,mod) C3-OH-HO 55.0 108.5 SUG,SER(OL,mod) CH-OH-HO 55.0 108.5 THR(OL),SUG CT-OH-HO 55. 108.5 HO-OH-P 55.0 108.5 SUG(OL) C2-OS-C2 100.0 111.8 DME based C2-OS-C3 100.0 111.8 DME based CH-C -OS 81. 111.4 from FK506, SKF8 C -OS-CH 83. 116.9 from FK506 C -OS-CZ for SKF8 C -OS-C2 83. 116.9 C -OS-C3 83. 116.9 O -C -OS 83. 123.4 J.Comp.Chem.1990,11,1181 for SKF8 C -OS-CT 83. 116.9 " OS-C -CT 81. 111.4 " OS-C -CA 81. 111.4 wlj C -OS-CA 83. 116.9 wlj CA-CH-OS 80.0 109.5 SUG from AMBER/BOSS for SKF8 OS-CO-OH 92.6 111.55 Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) OS-CO-OS 92.6 111.55 ACETAL - wlj 2/93 C3-OS-CO 100.0 113.0 " C2-OS-CO 100.0 113.0 " CH-OS-CO 100.0 113.0 " C2-CO-OS 80.0 109.5 " C3-CO-OS 80.0 109.5 " C3-CO-C3 40.0 109.5 " C2-C2-CO 63.0 112.4 " C3-C2-CO 63.0 112.4 " OS-CO-CT 50. 109.5 hexopyranoses : CT-CT-OS - wd 3/95 Glucose CO-CT-CT 58.35 112.7 " : CT-CT-CT - wd 6/95 Glucose CT-CO-OH 50. 109.5 " : CT-CT-OH - wd 6/95 Glucose CT-CO-HC 37.5 110.7 " : CT-CT-HC - wd 6/95 Glucose CO-OH-HO 55. 108.5 " : CT-OH-HO - wd 6/95 Glucose OS-CO-HC 35.0 109.5 " : HC-CT-OS - wd 6/95 Glucose CO-OS-CT 60. 109.5 " : CT-OS-CT - wd 6/95 Glucose CO-CT-HC 37.5 110.7 " : CT-CT-HC - wd 6/95 Glucose CO-CT-OH 50. 109.5 " : CT-CT-OH - wd 6/95 Glucose OH-CO-HC 35.0 109.5 " : HC-CT-OS - wd 6/95 Glucose HC-CO-HC 33. 109.5 " : HC-CT-HC - wd 6/95 C2-OS-HO 55.0 108.5 SUG CA-OS-P 100.0 120.5 mll C2-OS-P 100.0 120.5 SUG(OL) C3-OS-P 100.0 120.5 DMPhos based CH-OS-CH 100.0 111.8 SUG(dme based) CH-OS-HO 55.0 108.5 SUG CH-OS-P 100.0 120.5 SUG CT-OS-CT 60. 109.5 Si-OS-Si 20. 145.0 wlj CT-OS-Si 40. 121.0 wlj Si-OH-HO 40. 117.0 wlj CT-Si-OS 60. 105.0 wlj CT-Si-OH 60. 107.0 wlj CT-Si-CT 37. 112.5 wlj fit to expt CT-CT-Si 40. 114.0 wlj fit to expt CA-Si-CT 40. 112.5 wlj CA-CA-Si 45. 121.0 wlj CT-Si-Si 40. 112.0 wlj H -Si-Si 25. 110.5 wlj OS-Si-OS 60. 110.0 wlj Si-CT-HC 35. 110.9 wlj fit to expt H -Si-H 33. 109.0 wlj fit to expt H -Si-CT 28. 110.5 wlj fit to expt H -Si-OH 35. 111.0 wlj H -Si-OS 35. 111.0 wlj H -Si-CA 30. 110.0 wlj F -Si-CT 35. 110.5 wlj Cl-Si-CT 35. 110.5 wlj Br-Si-CT 35. 110.5 wlj I -Si-CT 35. 110.5 wlj CT-OS-CA 75. 111.0 wlj 9/97 CA-OS-CA 75. 116.3 MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 CT-OS-CM 75. 111.0 wlj CT-OS-P 100. 120.5 CT-OH-P 100. 120.5 jtr 12/10/01 O -C -O2 80. 126.0 adk O2-P -O2 140.0 119.9 SUG(OL) O2-P -OH 45.0 108.23 SUG(OL) O2-P -OS 100.0 108.23 SUG(OL) OH-P -OS 45.0 102.6 SUG(OL) OS-P -OS 45.0 102.6 SUG(OL) O -P -OH 100.0 108.23 SUG(OL) O -P -OS 100.0 108.23 SUG(OL) OH-P -OH 45.0 102.6 SUG(OL) CT-P -OS 45.0 109.5 wlj 11/95 CT-P -O2 45.0 109.5 wlj 11/95 CT-P -O 45.0 109.5 wlj 11/95 CA-P -OS 45.0 109.5 wlj 11/95 CA-P -OH 45.0 109.5 wlj 11/95 CA-P -O 45.0 109.5 wlj 11/95 C2-S -C3 62. 98.9 MET(OL) C2-S -LP 150. 96.7 C2-S -S 68. 103.7 CYX(OL) SCHERAGA JPC 79,1428 C3-S -LP 150. 96.7 C3-S -S 68. 103.7 CYX(OL) SCHERAGA JPC 79,1428 CT-S -CT 62. 98.9 MET(OL) CR-S -CW 74. 90.0 wlj CW-S -CW 74. 97.0 wlj CB-S -CB 74. 97.0 wlj CB-S -N 74. 92.4 wlj CR-S -CB 74. 97.0 wlj CW-S -CB 74. 97.0 wlj CT-S -LP 150. 96.7 CT-S -S 68. 103.7 CYX(OL) SCHERAGA JPC 79,1428 LP-S -LP 10. 160.0 LP-S -S 150. 96.7 C2-SH-HS 44. 96.0 CYS(OL) C2-SH-LP 150. 96.7 C3-SH-HS 44. 96.0 CYS(OL) C3-SH-LP 150. 96.7 CT-SH-HS 44. 96.0 CYS(OL) CA-SH-HS 50. 96.0 wlj CT-SH-LP 150. 96.7 HS-SH-HS 35. 92.07 HS-SH-LP 150. 96.7 LP-SH-LP 10. 160.0 P -OS-P 100. 120.5 C9-C8-C8 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C8-C7 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C8-CT 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C8-CH 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C8-C2 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C8-C3 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-C8 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-C7 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-CT 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-CH 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-C2 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-C3 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-C8 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-C7 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-CT 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-CH 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-C2 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-C3 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-C8 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-C7 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-CT 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-CH 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-C2 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-C3 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C7-C7-C7 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C7-C7-CT 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C7-C7-CH 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C7-C7-C2 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C7-C7-C3 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) CT-C8-CT 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C8-CH 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C8-C2 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C8-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CH-C8-CH 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CH-C8-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C2-C8-CH 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C2-C8-C2 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C2-C8-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C3-C8-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C7-CT 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C7-CH 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C7-C2 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C7-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CH-C7-CH 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CH-C7-C2 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CH-C7-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C2-C7-C2 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C2-C7-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C3-C7-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CA-OS-C2 100.0 111.8 AMBER(MMOD) 9/9/91 CA-CT-CA 40.0 109.5 " CA-CT-C2 63.0 114.0 " CA-CT-C 63.0 112.0 wlj N -CT-C2 80. 109.7 Added DSM (from N -CT-C3) HC-CT-C2 35. 109.5 Added DSM (from C -CT-HC) C -CT-C2 63. 111.1 Added DSM (from C3-CT-C ) CT-CA-NA 70. 120.00 Added DSM (from CT-CC-NA) CA-NA-CA 70. 125.2 Added DSM (from C -NA-CA) CA-CA-NB 70. 108.7 Added DSM (from CA-CA-NA) NA-CA-NB 70. 123.3 Added DSM (from NA-CA-NC) CA-NB-CA 70. 125.2 Added DSM (from C -NA-CA) HA-CA-NB 35. 119.1 Added DSM (from HC-CM-NA) CA-CA-N 70. 120.0 Added DSM (from CA-CA-NA) CA-N -H 35. 119.8 Added DSM (from C -N -H) CU-N -H 35. 119.8 wlj CW-N -H 35. 119.8 wlj CS-N -H 35. 119.8 wlj CB-CT-HC 35. 109.5 Added DSM (from CA-CT-HC) CA-CB-CT 70. 120. Added DSM (from CA-CA-CT) CB-CA-NA 70. 108.7 Added DSM (from CA-CA-NA) CB-CB-CT 70. 120. Added DSM (from CA-CA-CT) CB-CT-CT 63. 114. Added DSM (from CA-CT-CT) CT-CT-F 50. 109.5 PAK F-CT-HC (emd 5-09-94) CF-CF-F 50. 109.5 wlj C2-C2-F 50. 109.5 CA-CT-F 50. 109.5 wlj CA-CF-F 50. 109.5 wlj CM-CT-F 50. 109.5 wlj F -CT-F 77. 109.1 PAK F-CT-F (emd 5-09-94) F -CF-F 77. 109.1 wlj HC-CT-F 40. 107.0 wlj CT-C -C 80. 117.2 (JP 1-6-91) SKF8 C -C -O 80. 121.4 ketone (JP 1-5-91) SKF8 C -C -N 70. 116.6 (JP 1-5-91) SKF8 C9-C8-SY 70. 118. C8-SY-C3 62. 98.9 OY-SY-N 120.0 107.0 OY-SY-OY 104.0 123.0 wlj 9/19 from MeSO2F OY-SY-OH 74.0 108.7 SY-OH-HO 74.0 110.0 OY-SZ-CT 74.0 107.0 N -SY-CA 100. 103.0 SY-CA-CA 85. 119.4 SY-CT-HC 35.0 109.5 SZ-CT-HC 35.0 109.5 CT-SY-CT 62.0 102.0 CA-SY-CT 62.0 102.0 CR-SY-CT 62.0 102.0 CT-SZ-CT 62.0 96.0 CT-CT-SY 50.0 108.6 CT-CT-SZ 50.0 108.6 OH-SY-CT 75.0 96.4 OH-SY-CA 75.0 96.4 N -SY-CT 100.0 103.0 SY-N -CT 50. 120.0 H -N -SY 100.0 111.0 OS-C -N 81. 111.4 bhap, copy from OS-C -CT rcr HIVRT CT-NT-SY 50.0 108.6 bhap, copy from CT-CT-SY rcr HIVRT C -CT-F 50. 109.5 bhap, copy from CT-CT-F rcr HIVRT SY-CT-F 50. 109.5 bhap, copy from CT-CT-F rcr HIVRT SY-NT-H 35.0 115.0 bhap, adjusted from CT-NT-H rcr HIVRT C -CW-NA 85. 120. bhap, copy from C -CA-CA rcr HIVRT NT-C -CW 70. 116.0 bhap, copy from CT-C -CT rcr HIVRT C -CW-CS 85. 120. bhap, copy from C -CA-CA rcr HIVRT CB-CS-HA 35. 120.0 bhap, copy from CB-CA-HA rcr HIVRT CW-C -O 80. 120.4 bhap, copy from CA-C -O rcr HIVRT C -NT-CT 63.0 111.1 bhap, copy from C -CT-CT rcr HIVRT C -CT-C 63.0 111.1 lac, copy from C -CT-CT rcr HIVRT C -CT-OS 50. 109.5 lac, copy from CT-CT-OS rcr HIVRT N -CT-OS 50. 109.5 lac, copy from CT-CT-OS rcr HIVRT NT-C -O 80. 120.4 nev, copy from CT-C -O rcr HIVRT NT-C -CT 70. 116.0 nev, copy from CT-C -CT rcr HIVRT CA-NT-C 63.0 112.0 nev, copy from CA-CT-C rcr HIVRT CA-NT-SY 50.0 108.6 nev, copy from CT-CT-SY rcr HIVRT OY-SY-NT 74.0 108.9 nev, copy from OY-SY-CT rcr HIVRT NT-SY-CT 62.0 102.0 nev, copy from CT-SY-CT rcr HIVRT NT-CT-S 50. 114.7 nev, copy from CT-CT-S rcr HIVRT HC-CY-NT 35. 114.3 nev, copy from HC-CY-CT rcr HIVRT CY-CY-NT 37.5 117.2 nev, copy from CY-CY-CT rcr HIVRT CA-NT-CY 50. 109.5 nev, copy from CA-NT-CT rcr HIVRT NC-CA-Cl 75. 120.0 nev, copy from CA-CA-Cl rcr HIVRT NC-CA-NT 70. 116.0 nev, copy from NC-CA-CT rcr HIVRT CM-CM-CY 70. 124.0 hept, copy from CM-CM-CT rcr HIVRT CM-CY-HC 35. 109.5 hept, copy from CM-CT-HC rcr HIVRT CM-CY-CY 63. 114. hept, copy from CA-CT-CT rcr HIVRT C -CM-CY 70. 119.7 hept, copy from C -CM-CT rcr HIVRT N*-CM-CT 70. 120. hept, copy from PHE(OL) rcr HIVRT NA-CM-CT 70. 120. hept, copy from PHE(OL) rcr HIVRT S -CM-CM 85. 119.4 hept, copy from SY-CA-CA rcr HIVRT S -CM-N* 85. 119.4 hept, copy from SY-CA-CA rcr HIVRT S -CM-NA 85. 119.4 hept, copy from SY-CA-CA rcr HIVRT N*-CM-OS 70. 120. hept, copy from CA-CA-OS rcr HIVRT NA-CM-OS 70. 120. hept, copy from CA-CA-OS rcr HIVRT CA-S -CM 62. 104.2 hept, adjusted from CT-S -CT rcr HIVRT CM-OS-CA 75. 111.0 hept, copy from CT-S -CT rcr HIVRT CM-CT-CA 40.0 109.5 hept, copy from CA-CT-CA rcr HIVRT S -CA-CA 85. 119.4 thioanisole copy from SY-CA-CA rcr HIVRT P -CA-CA 85. 119.4 CA-S -CT 65. 97.0 thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) CZ-S -CT 65. 100.0 wlj 9/06 C -N -Zn 20. 126. Merz, JACS 113, 8262 (1991) HO-OH-Zn 100. 126. N -Zn-N 20. 109.5 N -Zn-O 20. 109.5 SA-CP-CY 70. 121.1 JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ CS-CP-CY 70. 128.4 JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ SA-CP-NT 70. 120.8 JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ CS-CP-NT 70. 128.6 JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ SA-CP-CS 70. 111.0 MKD New Thiophene MP2(full)/6-311G(d,p) SA-CP-HA 35. 120.0 MKD New Thiophene MP2(full)/6-311G(d,p) CS-CP-HA 35. 128.2 MKD New Thiophene MP2(full)/6-311G(d,p) CP-CS-HA 35. 123.1 MKD New Thiophene MP2(full)/6-311G(d,p) CS-CS-CP 70. 112.3 MKD New Thiophene MP2(full)/6-311G(d,p) CP-C!-CA 63. 120.5 MKD New Thiophene MP2(full)/6-311G(d,p) CP-C!-NC 63. 116.8 MKD New Thiophene MP2(full)/6-311G(d,p) CP-C!-NA 63. 117.2 MKD New Thiophene MP2(full)/6-311G(d,p) CP-C!-C= 63. 123.8 MKD New Thiophene MP2(full)/6-311G(d,p) SA-CP-C! 63. 121.7 MKD New Thiophene MP2(full)/6-311G(d,p) CS-CP-C! 63. 127.7 MKD New Thiophene MP2(full)/6-311G(d,p) CP-CS-C! 63. 123.6 MKD New Thiophene MP2(full)/6-311G(d,p) CP-SA-CP 70. 92.2 MKD New Thiophene MP2(full)/6-311G(d,p) NC-C!-NC 70. 126.3 MKD MP2(full)/6-311G(d,p) new C!-CR-NA 70. 123.1 MKD MP2(full)/6-311G(d,p) new CR-C!-NC 70. 116.6 MKD MP2(full)/6-311G(d,p) new CV-C!-NC 70. 116.6 wlj 6/13 CW-C!-NC 70. 117.1 MKD MP2(full)/6-311G(d,p) new C=-C!-NA 70. 119.6 MKD MP2(full)/6-311G(d,p) new C -NA-C! 70. 126.6 MKD MP2(full)/6-311G(d,p) new C!-NA-H 35. 118.0 MKD MP2(full)/6-311G(d,p) new C=-CM-C 85. 121.7 MKD MP2(full)/6-311G(d,p) new HC-C=-C! 35. 119.9 MKD MP2(full)/6-311G(d,p) new CW-C!-NA 70. 116.4 MKD MP2(full)/6-311G(d,p) new C=-C!-CW 63. 124.7 MKD MP2(full)/6-311G(d,p) new C!-C=-C= 70. 118.1 MKD MP2(full)/6-311G(d,p) new CS-C!-NC 63. 117.0 MKD MP2(full)/6-311G(d,p) new C!-NA-CW 63. 125.2 MKD MP2(full)/6-311G(d,p) new NA-C!-NC 63. 116.2 MKD MP2(full)/6-311G(d,p) new CS-C!-NA 63. 116.8 MKD MP2(full)/6-311G(d,p) new C=-C!-CS 63. 124.2 MKD MP2(full)/6-311G(d,p) new C!-C!-NA 63. 116.6 MKD MP2(full)/6-311G(d,p) new C=-C!-C! 63. 123.9 MKD MP2(full)/6-311G(d,p) new CR-C!-NA 63. 114.3 MKD MP2(full)/6-311G(d,p) new C=-C!-CR 63. 126.0 MKD MP2(full)/6-311G(d,p) new NA-C!-CA 63. 119.8 MKD MP2(full)/6-311G(d,p) new C!-NA-NB 63. 119.9 MKD MP2(full)/6-311G(d,p) new NA-C!-NA 63. 115.7 MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? NX-C!-NC 63. 116.2 MKD synonym for NA-C!-NC NX-CW-HA 35. 121.6 MKD synonym for HA-CW-NA NX-CW-CS 70. 107.7 MKD synonym for NA-CW-CS CW-NX-C! 63. 125.2 MKD synonym for C!-NA-CW CW-NX-CW 70. 109.8 MKD synonym for CW-NA-CW NX-C!-CA 63. 119.8 MKD synonym for NA-C!-CA C!-NX-NB 63. 119.9 MKD synonym for C!-NA-NB NB-NX-CW 56. 113.1 MKD synonym for NB-NA-CW NX-C!-NA 63. 115.7 MKD synonym for NA-C!-NA C=-C!-NX 63. 123.8 MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone HA-CU-CS 35. 129.2 MKD MP2(full)/6-311G(d,p) - new pyrazole CU-NB-NX 70. 104.1 MKD synonym for CU-NB-NA HA-CS-CU 35. 128.5 MKD MP2(full)/6-311G(d,p) - new pyrazole N2-CR-NA 70. 126.65 MKD MP2(full)/aug-ccpVTZ - aminoimidazol H -N2-CR 35. 120. MKD MP2(full)/aug-ccpVTZ - aminoimidazol NE-C -NE 70. 105.8 MKD MP2(full)/6-311G(d,p) - hydantoin O -C -NE 70. 127.5 MKD MP2(full)/6-311G(d,p) - hydantoin CT-NE-C 70. 112.5 MKD MP2(full)/6-311G(d,p) - hydantoin C -CT-NE 70. 102.8 MKD MP2(full)/6-311G(d,p) - hydantoin HC-CT-NE 35. 109.5 MKD MP2(full)/6-311G(d,p) - hydantoin C!-NE-C 63. 124.0 MKD MP2(full)/6-311G(d,p) - hydantoin CA-C!-NE 63. 120.0 MKD CT-NE-CT 70. 123.2 MKD MP2(full)/6-311G(d,p) - hydantoin C -NE-C 70. 112.1 MKD MP2(full)/6-311G(d,p) - hydantoin CT-C -NE 70. 105.8 MKD MP2(full)/6-311G(d,p) - hydantoin H -NE-C 35. 112.5 MKD MP2(full)/6-311G(d,p) - hydantoin H -NE-CT 35. 123.2 MKD MP2(full)/6-311G(d,p) - hydantoin CT-CT-NE 70. 109.5 MKD C!-NC-NC 70. 117.0 MKD synonym for CA-NC-NC CQ-NC-NC 70. 118.2 MKD MP2(full)/6-311G(d,p) NB-CR-NB 70. 112.2 MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole NB-NB-NB 70. 109.4 MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole N -OS-CB 70. 104.5 " NB-OS-CR 70. 101.3 JT-R oxatriazoles NB-CR-OS 70. 115.0 " NB-CR-S 70. 115.0 " CR-OS-CW 70. 104.0 " CV-CW-OS 70. 108.0 " HA-CR-OA 35. 117.0 " OS-CM-HC 35. 114.5 CB-CA-HA 35. 120.0 CC-CA-HA 35. 120.0 CB-CA-N2 70. 123.5 ADE CB-CA-NC 70. 117.3 ADE CD-CA-CD 85. 120. PHE(OL) CJ-CA-N2 70. 120.1 CYT CJ-CA-NC 70. 121.5 CYT CM-CA-N2 70. 120.1 CA-CA-N2 70. 120.1 wlj CM-CA-NC 70. 121.5 C=-CA-NC 70. 121.5 CM-CA-NA 70. 121.5 copy from above for CytH+ (jtr 5-14-91) CN-CA-HA 35. 120.0 NY-CA-NY 70. 111.8 jtr: neutral ARG NC-CA-NY 70. 124.1 jtr: neutral ARG CA-NC-H 35. 113.0 jtr: neutral ARG CA-NY-H 50. 112.5 jtr: neutral ARG CA-NY-CT 50. 120.5 jtr: neutral ARG H -NY-H 43.6 106.4 jtr: neutral ARG CT-NY-H 35. 109.5 jtr: neutral ARG CT-CT-NY 80.0 111.2 jtr: neutral ARG HC-CT-NY 35. 109.5 jtr: neutral ARG N2-CA-N2 70. 120. ARG(OL) N2-CA-NA 70. 116.0 GUA N2-CA-NC 70. 119.3 ADE,GUA N2-CQ-NC 70. 119.3 wlj N2-CQ-N 70. 116.0 wlj NA-CA-NC 70. 123.3 GUA C -CB-CB 85. 119.2 GUA C -CB-NB 70. 130. GUA N -CQ-NC 70. 123.3 wlj C -CS-CW 70. 130. wlj C -CB-CW 70. 130. wlj C*-CB-CA 85. 134.9 TRP(OL) C*-CB-CD 85. 134.9 TRP(OL) CA-CB-CA 85. 134.9 TRP(OL) C*-CB-CN 85. 108.8 TRP(OL) CA-CB-CC 85. 108.8 TRP(OL) C*-CB-CC 85. 108.8 TRP(OL) CS-CB-CA 85. 134.9 CS-CB-CD 85. 134.9 CS-CB-CN 85. 108.8 CS-CB-CC 85. 108.8 CA-CB-CB 85. 117.3 ADE C!-CB-CB 85. 117.3 ADE CA-CB-CN 85. 116.2 TRP CA-CB-NB 70. 132.4 ADE CB-CB-N* 70. 106.2 GUA,ADE CB-CB-NA 70. 106.2 wlj CS-CR-NA 70. 106.2 wlj CB-CB-NB 70. 111.0 GUA,ADE CR-CS-CW 70. 110.4 wlj CB-CB-NC 70. 127.7 GUA,ADE CB-CB-N 70. 127.7 wlj CS-CR-NC 70. 127.7 wlj CD-CB-CN 85. 116.2 TRP N*-CB-NC 70. 126.2 GUA,ADE NA-CB-NC 70. 126.2 wlj NB-CB-N 70. 126.2 wlj NB-CR-N 70. 126.2 wlj NA-CR-NC 70. 126.2 wlj C!-CR-OS 70. 122.0 wlj 12/06 C!-CR-NB 70. 125.2 MKD MP2(full)/6-311G(d,p) changed from 130.0 CR-NB-NB 70. 109.0 wlj 12/06 CV-NB-NB 70. 109.3 wlj 6/13 CR-OS-CR 70. 107.0 wlj 12/06 C2-CC-CF 70. 131.9 HIS(OL) C2-CC-CG 70. 129.05 HIS(OL) C2-CC-CV 70. 131.9 HIS(OL) C2-CC-CW 70. 129.05 HIS(OL) C2-CC-NA 70. 122.2 HIS(OL) C2-CC-NB 70. 121.05 HIS(OL) CF-CC-NA 70. 105.9 HIS(OL) CG-CC-NA 70. 108.75 HIS(OL) CG-CC-NB 70. 109.9 HIS(OL) CT-CC-CV 70. 120.00 HIS(OL) CT-CW-CV 70. 130.7 jtr: HID CB-CG-CD2 CT-CV-CW 70. 130.7 jtr: HIE CB-CG-CD2 CT-CX-CX 70. 130.7 jtr: HIP CB-CG-CD2 CT-CW-CW 70. 120.00 CT-CC-CW 70. 120.00 HIS(OL) CT-CC-NA 70. 120.00 HIS(OL) CT-CC-NB 70. 120.00 HIS(OL) CV-CC-NA 70. 120.00 HIS(OL) CW-CW-NA 70. 120.0 CW-CC-NA 70. 120.00 HIS(OL) CW-CC-NB 70. 120.00 HIS(OL) C -CD-CD 85. 120. TYR(OL) CA-CD-CD 85. 120. PHE CB-CD-CD 85. 120. TRP(OL) CD-CD-CD 85. 120. PHE(OL) CD-CD-CN 85. 120. TRP(OL) CD-CD-CC 85. 120. TRP(OL) N*-CE-NB 70. 113.9 ADE,GUA CC-CF-NB 70. 109.9 HIS(OL) C*-CG-NA 70. 108.7 TRP(OL) CA-CA-NA 70. 108.7 TRP(OL) C*-CC-NA 70. 108.7 TRP(OL) CC-CG-NA 70. 105.9 HIS(OL) C -CH-C2 63.0 111.1 AA C -CH-C3 63.0 111.1 ALA C -CH-CH 63.0 111.1 ILE C -CH-N 63.0 110.1 AA WORK DONE ON 6/23/82 C -CH-NT 80.0 109.7 AA C2-CH-CH 63.0 111.5 SUG,ILE C2-CH-N 80.0 109.7 ALA JACS 94, 2657 C2-CH-N* 80.0 109.5 SUG C2-CH-OS 80.0 109.5 SUG C3-CH-C3 63.0 111.5 VAL C3-CH-CH 63.0 111.5 ILE C3-CH-N 80. 109.5 ** C3-CH-OH 80.0 109.5 THR CH-CH-CH 63.0 111.5 SUG CH-CH-N 80.0 109.7 ILE JACS 94, 2657 CH-CH-N* 80.0 109.5 SUG CH-CH-OH 80.0 109.5 THR,end sugar CH-CH-OS 80.0 109.5 SUG N*-CH-OS 80.0 109.5 SUG NC-CI-NC 70. 129.1 ADE C -CJ-CJ 85. 120.7 URA CA-CJ-CJ 85. 117.0 CYT CJ-CJ-N* 70. 121.2 CYT CM-CJ-N* 70. 121.2 THY N*-CK-NB 70. 113.9 NA-CK-NB 70. 113.9 wlj NA-CK-H5 35. 123.05 N*-CK-H5 35. 123.05 NB-CK-H5 35. 123.05 C -CM-C3 85. 119.7 THY C -CM-CJ 85. 120.7 THY C -CM-CM 85. 120.7 C -CM-CT 70. 119.7 C -CA-CT 70. 119.7 wlj C -CM-HC 35. 119.7 C -CM-HA 35. 119.7 C3-CM-CJ 85. 119.7 THY CA-CM-CM 85. 117.0 CA-C=-CM 85. 117.0 CA-C#-C# 85. 117.0 CA-CM-HC 35. 123.3 CP-CM-HC 35. 123.3 CA-C=-HC 35. 123.3 CA-C#-HC 35. 123.3 CJ-CM-CT 85. 119.7 CM-CM-CT 70. 124.0 wlj CM-CM-CZ 70. 124.0 wlj C#-C#-CZ 70. 124.0 wlj C#-C#-CT 70. 124.0 wlj CM-C=-C= 70. 124.0 wlj C#-C=-CM 70. 124.0 wlj C#-C#-C= 70. 124.0 wlj C#-C#-C# 70. 124.0 wlj CM-C=-C 70. 118.7 wlj CM-C=-CT 70. 124.0 wlj C=-C=-CT 70. 124.0 wlj C=-C#-CT 70. 124.0 wlj C#-C=-CT 70. 124.0 wlj CT-CM-C= 70. 124.0 mwm CM-CT-CM 63. 112.4 mwm CM-CM-HC 35. 120.0 wlj C#-C#-HC 35. 120.0 wlj CM-CM-H4 35. 119.7 CM-C=-HC 35. 120.0 wlj C=-CM-HC 35. 120.0 wlj C=-C=-HC 35. 120.0 wlj C=-CM-HA 35. 120.0 wlj C=-C=-HA 35. 120.0 wlj CM-C=-HA 35. 120.0 wlj C!-C=-HA 35. 120.0 wlj N=-C=-HC 35. 120.0 wlj imine check CZ-C=-HC 35. 120.0 wlj CZ-CM-HC 35. 120.0 wlj C#-C=-HC 35. 120.0 wlj C=-C#-HC 35. 120.0 wlj CT-C -HC 35. 115.0 wlj HC-C -HC 35. 115.0 wlj check CA-C -HC 35. 115.0 wlj CT-CM-HC 35. 117.0 wlj HC-CM-HC 35. 117.0 wlj CT-CM-CT 70. 130.0 wlj CT-C+-CT 172.8 120.0 wlj JACS 94, 4632 (1972) CT-C+-HC 144.0 120.0 wlj " CT-CT-C+ 63.0 105.0 wlj HC-CT-C+ 35.0 105.0 wlj CM-C=-N= 70. 121.2 CM-CM-N* 70. 121.2 CM-CM-NA 70. 121.2 copy from above for CytH+ (jtr 5-14-91) HC-CM-N* 35. 119.1 HC-CM-NA 35. 119.1 copy from above for CytH+ (jtr 5-14-91) CA-CN-CB 85. 122.7 TRP CA-CN-NA 70. 132.8 TRP(OL) CB-CN-CD 85. 122.7 TRP CB-CC-CA 85. 122.7 TRP CB-CC-CD 85. 122.7 TRP CB-CA-CW 63.0 106.4 CB-CA-CT 70. 128.6 CB-CN-NA 70. 104.4 CB-CC-NA 70. 104.4 CD-CN-NA 70. 132.8 TRP(OL) CA-CC-NA 70. 132.8 TRP(OL) CD-CC-NA 70. 132.8 TRP(OL) NA-CP-NA 70. 110.75 HISP(OL) NA-CP-NB 70. 111.6 HIS(OL) HA-CQ-NC 35. 115.45 H5-CQ-NC 35. 115.45 NC-CQ-NC 70. 129.1 HA-CR-NA 35. 120.0 HA-CX-NA 35. 120.0 jtr: HIP HD2-CD2-NE2 HA-CR-NB 35. 120.0 HA-CK-N* 35. 120.0 HA-CK-NA 35. 120.0 wlj HA-CK-NB 35. 120.0 wlj NA-CR-NA 70. 106.7 MKD MP2(full)/aug-ccpVTZ - aminoimidazol,HIP NA-CR-NB 70. 110.5 MKD MP2(full)/6-311G(d,p) changed from 120.0 NA-CR-CT 70. 125.0 wlj NA-CR-CA 70. 125.0 wlj NB-CR-CT 70. 125.0 wlj NA-CR-SY 70. 120. wlj NB-CR-SY 70. 120. wlj NB-CR-S 70. 113.6 wlj C -CT-CT 63.0 111.1 AA CM-CT-CT 63.0 111.1 " wlj CW-CT-HC 35.0 109.5 jtr: HID HB-CB-CG CP-CT-HC 35.0 109.5 JT-R 2014/04: thiophenes CV-CT-HC 35.0 109.5 jtr: HIE HB-CB-CG CX-CT-HC 35.0 109.5 jtr: HIP HB-CB-CG C -CT-HC 35. 109.5 C -CT-N 63.0 110.1 AA WORK DONE ON 6/23/82 C -CT-NC 63.0 110.1 wlj C*-CT-CT 63.0 115.6 TRP(OL) C*-CT-HC 35. 109.5 CS-CT-CT 63.0 115.6 wlj CS-CT-HC 35. 109.5 wlj CA-CT-CT 63. 114. PHE(OL) SCH JPC 79,2379 CA-CT-HC 35. 109.5 CA-N3-H3 35. 109.5 wlj anilinium CC-CT-CT 63.0 113.1 HIS(OL) CW-CT-CT 63.0 114.0 jtr: HID CA-CB-CG CV-CT-CT 63.0 114.0 jtr: HIE CA-CB-CG CX-CT-CT 63.0 114.0 jtr: HIP CA-CB-CG CC-CT-HC 35. 109.5 CM-CT-HC 35. 109.5 C=-CT-HC 35. 109.5 wlj CT-CT-CT 58.35 112.7 CHARMM 22 parameter file CF-CF-CF 58.35 112.7 wlj C3-CT-C3 40. 109.5 C2-CT-C2 40. 109.5 C2-CT-C3 40. 109.5 C3-CT-C 63. 109.5 from CA-CT-CT CT-CT-HC 37.5 110.7 CHARMM 22 CT-HC-DM 37.5 109.47 wlj CT-HC-HC 0. 37.0 wlj DM-HC-HC 0. 109.47 wlj CT-OS-DM 10.0 109.47 wlj CA-OS-DM 10.0 109.47 wlj CT-OH-DM 10.0 109.47 wlj CA-OH-DM 10.0 109.47 wlj OH-HO-DM 10.0 109.47 wlj HO-OH-DM 10.0 109.47 wlj CT-S -DM 10.0 109.47 wlj CT-SH-DM 10.0 109.47 wlj SH-HS-DM 10.0 109.47 wlj NZ-CZ-DM 10.0 90.0 wlj CA-NT-DM 10.0 109.5 wlj NO-ON-DM 10.0 109.5 wlj C -N -DM 10.0 109.5 wlj DM-ON-DM 10.0 109.5 wlj DM-NT-H 10.0 100. wlj DM-N -H 10.0 100. wlj DM-N3-CT 10.0 100. wlj DM-N3-CA 10.0 100. wlj DM-N3-CR 10.0 100. wlj CR-OS-DM 10.0 125. wlj CW-OS-DM 10.0 125. wlj CB-OS-DM 10.0 125. wlj NB-OS-DM 10.0 125. wlj NB-NB-DM 10.0 125. wlj CR-NB-DM 10.0 125. wlj NA-NB-DM 10.0 125. wlj CW-S -DM 10.0 130. wlj NB-S -DM 10.0 130. wlj CR-S -DM 10.0 130. wlj CT-CT-N 80.0 109.7 ALA JACS 94, 2657 CT-CT-NM 80.0 109.7 ALA JACS 94, 2657 CT-CT-N* 50. 109.5 CT-CO-N* 50. 109.5 jtr (12/7/01) CT-CT-N2 80.0 111.2 ARG JCP 76, 1439 C -CT-N3 80.0 111.2 Amino terminal residues C -CT-NT 80.0 111.2 wlj CA-CT-NT 80.0 111.2 wlj CA-CT-NA 80.0 111.2 wlj CT-CT-N3 80.0 111.2 LYS(OL) JCP 76, 1439 CT-CT-OH 50. 109.5 CA-CT-OH 50. 109.5 wlj CT-CT-OS 50. 109.5 CA-CT-OS 50. 109.5 CT-CT-S 50. 114.7 CYX SCHERAGA JPC 79,1428 CT-CT-SH 50.0 108.6 CYS CA-CT-S 50. 114.7 wlj CW-CT-S 50. 114.7 wlj NT-NT-H 35.0 106.0 wlj 1/14 CT-NT-H 35.0 109.5 CA-NT-H 35.0 116.0 wlj anilines 9/06 CA-NT-CA 50.0 116.0 wlj anilines 9/06 CA-NT-CT 50.0 116.0 wlj anilines 9/06 CP-NT-H 35.0 116.0 JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 CP-NT-CT 50.0 116.0 JT-R 2014/04 aminothiophenes, from wlj anilines 9/06 CT-NT-CT 51.8 107.2 wlj - MM3 based JACS 112, 8314 (90) CT-NT-CH 51.8 107.2 " CT-NT-C2 51.8 107.2 " CT-NT-C3 51.8 107.2 " CH-NT-CH 51.8 107.2 " CH-NT-C2 51.8 107.2 " CH-NT-C3 51.8 107.2 " C2-NT-C2 51.8 107.2 " C2-NT-C3 51.8 107.2 " C3-NT-C3 51.8 107.2 " HC-CT-HC 33. 107.8 CHARMM 22 DM-CM-HC 10. 90.0 wlj DM-C=-HC 10. 90.0 wlj DM-CM-CM 2. 90.0 wlj DM-CZ-CZ 5. 90.0 wlj DM-CZ-CA 5. 90.0 wlj DM-CZ-HC 5. 90.0 wlj DM-CM-C= 2. 90.0 wlj DM-C=-C= 2. 90.0 wlj DM-C=-CM 2. 90.0 wlj DM-DM-DM 33. 109.47 wlj DM-HC-DM 33. 109.47 wlj DM-HA-DM 33. 109.47 wlj DM-HO-DM 33. 109.47 wlj DM-HS-DM 33. 109.47 wlj DM-H -DM 33. 109.47 wlj DM-OS-DM 5. 109.47 wlj DM-OH-DM 5. 109.47 wlj DM-S -DM 5. 109.47 wlj DM-SH-DM 5. 109.47 wlj DM-F -DM 33. 109.47 wlj DM-Cl-DM 33. 109.47 wlj DM-Br-DM 33. 109.47 wlj DM-I -DM 33. 109.47 wlj CY-CY-HC 37.5 117.2 cyclopropanes - wlj 10/97 YC-CY-CY 30.0 79.2 " CY-CY-CY 30.0 83.0 " CY-CY-CT 37.5 117.2 " CY-CY-CA 37.5 121.3 " CY-CY-CP 37.5 121.3 " CY-CT-HC 37.5 110.7 " HC-CY-HC 35. 114.3 " HC-CY-CT 35. 114.3 " CT-CY-CT 35. 114.3 " HC-CY-CA 35. 114.0 " HC-CY-CP 35. 114.0 " CA-CA-CY 70. 120.7 " CY-CM-HC 35. 135.0 wlj CY-CY-N$ 80. 89.0 small rings - wlj CY-N$-C$ 50. 94.0 " N$-C$-CY 70. 91.0 " CY-CY-C$ 63. 85.0 " N$-C$-O 80. 134.0 " CY-C$-O 80. 134.0 " HC-CY-N$ 35. 111.0 " HC-CY-N 35. 108.0 " HC-CY-C$ 37.5 110.0 " CY-CY-N 37.5 126.0 " HC-CY-S 37.5 108.0 " CY-CY-S 55. 128.0 " CY-N -C 55. 128.0 " CY-N -H 40. 113.0 " N -CY-C$ 70. 117.0 " N$-CY-S 55. 109.0 " C$-N$-CT 55. 127.0 " CY-S -CT 62. 94.0 " CY-N$-CT 50. 126.0 " N$-CT-CT 80. 110.0 " N$-CT-HC 35. 109.5 " N$-CT-C 80. 113.0 " CY-O$-CY 60. 90.0 " CY-CY-O$ 50. 90.0 " CT-CY-O$ 37.5 117.2 " HC-CY-O$ 37.5 117.2 " HC-CT-N 35. 109.5 HC-CT-NM 35. 109.5 HC-CT-N* 35. 109.5 jtr (12/7/01) HC-CO-N* 35. 109.5 HC-CT-NA 35. 109.5 copy from above for CytH+ (jtr 5-14-91) HC-CT-N2 35. 109.5 HC-CT-N3 35. 109.5 HC-CT-NT 35. 109.5 JACS 115, 9620 (93) DM-H -NT 10. 109.5 wlj HC-CT-NC 35. 109.5 HC-CT-OH 35. 109.5 HC-CT-OS 35.0 109.5 SUG HC-CT-S 35. 109.5 HC-CT-P 41. 109.5 wlj 11/95 MM3 based JACS 114, 8536 (92) CT-CT-P 43. 109.5 " CA-CT-P 43. 109.5 " CT-CT-P+ 43. 109.5 wlj 9/97 CT-P+-CT 45. 109.5 " AMBER OS-P-OS HC-CT-P+ 41. 109.5 " HC-CT-SH 35. 109.5 N*-CT-OS 50. 109.5 N*-CO-OS 50. 109.5 jtr (12/7/01) CW-CW-NB 70. 120.0 HA-CV-NB 35. 121.7 wlj 6/13 C!-CV-NB 35. 121.7 wlj 6/13 H4-CW-NA 35. 120.0 HA-CA-NA 35. 120.0 C -N -C2 50. 121.9 PRO(OL) C -N -C3 50. 121.9 C -N -CH 50. 121.9 AA(OL) C -N -CT 50. 121.9 C -NM-CT 50. 121.9 C -N -CA 50. 121.9 wlj CA-N2-CA 50. 121.9 wlj C -N -H 35. 119.8 AA(OL) CQ-NC-DM 5. 119.8 wlj C2-N -C3 50. 121.9 C -N -H2 35. 120. GLN,ASN ** C2-N -CH 50. 118. PRO(OL) DETAR JACS 99,1232 C2-N -H 38. 118.4 AA(OL) C3-N -H 38. 118.4 CH-N -H 38. 118.4 AA(OL) CT-N -CT 50. 118. PRO(OL) DETAR JACS 99,1232 CT-N2-CT 50. 118. CT-NM-CT 50. 118. PRO(OL) CA-N -CT 50. 118. wlj CA-NC-CT 50. 118. wlj CT-N -H 38. 118.4 H -N -H 35. 120. ADE,CYT,GUA,GLN,ASN ** H -N2-H 35. 120. MKD MP2(full)/aug-ccpVTZ - aminoimidazol, changed from 113.0 H3-N -H3 35. 120. ADE,CYT,GUA,GLN,ASN ** C -N*-CH 70. 117.6 URA,CYT C -N*-CJ 70. 121.6 URA,CYT C -N*-CM 70. 121.6 C -NA-CM 70. 121.6 copy from above for CytH+ (jtr 5-14-91) C -N*-CT 70. 117.6 C -N*-CO 70. 117.6 jtr 12/11/01 C -N*-H 35. 119.2 C3-N*-CB 70. 125.8 9 methylated guan,aden C3-N*-CE 70. 128.8 Methylated purines C3-N*-CK 70. 128.8 CB-N*-CE 70. 105.4 GUA,ADE CB-N*-CH 70. 125.8 GUA,ADE CE-N*-CH 70. 128.8 GUA,ADE CE-N*-CT 70. 128.8 CE-N*-H 35. 127.3 CH-N*-CJ 70. 121.2 URA,CYT CH-N*-CK 70. 128.8 CJ-N*-CT 70. 121.2 CJ-N*-H 35. 119.2 CM-N*-CT 70. 121.2 CM-N*-CO 70. 121.2 jtr 12/11/01 CM-N*-H 35. 119.2 CM-NA-H 35. 119.2 copy from above for CytH+ (jtr 5-14-91) C2-N2-CA 50. 123.2 ARG(OL) C2-N2-H2 35. 118.4 ARG(OL) C2-N2-H3 35. 118.4 ARG(OL) C3-N2-CA 50. 123.2 ARG(OL) C3-N2-H2 35. 118.4 ARG(OL) CA-N2-CT 50. 123.2 ARG(OL) CA-N2-H 35. 120. ARG(OL) CQ-N2-H 35. 120. wlj CA-N2-H2 35. 120. ADE,CYT,GUA,ARG CA-N2-H3 35. 120. ADE,CYT,GUA,ARG CT-N2-H3 35. 118.4 ARG(OL) CT-N2-H 35. 118.4 H2-N2-H2 35. 120. ADE,CYT,GUA,GLN,ASN,ARG H3-N2-H3 35. 120. ADE,CYT,GUA,GLN,ASN,ARG C2-N3-H3 35. 109.5 LYS C3-N3-H3 35. 109.5 CT-N3-H3 35. 109.5 LYS H3-N3-H3 35. 109.5 LYS CT-N3-CT 50. 113.0 proline j.phys chem 1979 p 2361 CA-N3-CT 55. 114.0 wlj C -NA-C 70. 126.4 URA C -N -C 70. 126.4 wlj C -NA-CA 70. 125.2 GUA C -N -CQ 70. 125.2 wlj C -NA-H 35. 116.8 GUA,URA(2) CA-NA-H 35. 118.0 GUA CQ-N -H 35. 118.0 wlj CC-NA-CP 70. 107.30 HIS(OL) CC-NA-CR 70. 120.00 HIS(OL) CC-NA-H 35. 120.00 HIS(OL) CG-NA-CN 70. 111.6 TRP(OL) CA-NA-CC 70. 111.6 TRP(OL) CC-NA-CC 70. 111.6 TRP(OL) CG-NA-CP 70. 107.3 HIS(OL) CG-NA-CR 70. 107.3 HIS(OL) CG-NA-H 35. 126.35 HIS(OL) CN-NA-CW 70. 111.6 TRP(OL) CN-NA-H 35. 123.1 TRP CP-NA-H 35. 126.35 HIS(OL) CR-NA-H 35. 124.00 HIS(OL) CW-NA-H 35. 124.00 JT-R 2014/04 changed back from 129.2 wlj 6/13 CX-NA-H 35. 124.00 jtr HIP CW-NA-CT 70. 124.00 wlj CB-N*-CK 70. 105.4 CB-N*-CT 70. 125.8 CB-N*-CO 70. 125.8 jtr (12/7/01) CB-N*-H 30. 125.8 CK-N*-CT 70. 128.8 CK-N*-CO 70. 128.8 jtr (12/7/01) CK-N*-H 30. 128.8 CB-NA-CK 70. 105.4 wlj CB-NA-CT 70. 125.8 wlj CB-NA-H 30. 125.8 wlj CK-NA-CT 70. 128.8 wlj CK-NA-H 30. 128.8 wlj CB-NB-CE 70. 103.8 GUA,ADE CB-NB-CK 70. 103.8 CC-NB-CP 70. 105.3 HIS(OL) CC-NB-CR 70. 117.0 HIS(OL) CF-NB-CP 70. 105.3 HIS(OL) CF-NB-CR 70. 105.3 HIS(OL) CR-NB-CV 70. 110.0 HIS(OL) wlj 1/97 CR-NB-CB 70. 110.0 wlj CR-NB-CW 70. 110.0 C -NC-CA 70. 120.5 CYT C -NC-CT 70. 120.5 imine - check C -N=-C= 70. 120.5 imine - check CA-NC-CB 70. 112.2 GUA CA-NC-CI 70. 118.6 ADE CA-NC-CQ 70. 118.6 CQ-NC-CQ 70. 118.6 wlj 1,3,5-triazine CB-NC-CI 70. 111.0 ADE CB-NC-CQ 70. 111.0 CR-NC-CQ 70. 111.0 wlj C2-NT-H 43.2 108.1 wlj MM3 based C3-NT-H 43.2 108.1 wlj MM3 based CH-NT-H 43.2 108.1 wlj MM3 based H -NT-H 43.6 106.4 wlj MM3 based H -N3-H 43.6 109.5 wlj H -N -OH 35. 110.2 wlj C -N -OH 46. 115.7 wlj N -OH-HO 49. 105.4 wlj C -OH-HO 35. 113.0 TYR(PHENOL) HARMONY MEOH CA-OH-HO 35. 113.0 CP-OH-HO 35. 109.0 JT-R 2014/04 hydroxy thiophene C -O -DM 35. 113.0 DM-O -DM 10. 117.0 CM-OH-HO 35. 109.0 wlj C2-OH-HO 55.0 108.5 SUG,SER(OL,mod) C3-OH-HO 55.0 108.5 SUG,SER(OL,mod) CH-OH-HO 55.0 108.5 THR(OL),SUG CT-OH-HO 55. 108.5 HO-OH-P 55.0 108.5 SUG(OL) C2-OS-C2 100.0 111.8 DME based C2-OS-C3 100.0 111.8 DME based CH-C -OS 81. 111.4 from FK506, SKF8 C -OS-CH 83. 116.9 from FK506 C -OS-CZ for SKF8 C -OS-C2 83. 116.9 C -OS-C3 83. 116.9 O -C -OS 83. 123.4 J.Comp.Chem.1990,11,1181 for SKF8 C -OS-CT 83. 116.9 " OS-C -CT 81. 111.4 " OS-C -CA 81. 111.4 wlj C -OS-CA 83. 116.9 wlj CA-CH-OS 80.0 109.5 SUG from AMBER/BOSS for SKF8 OS-CO-OH 92.6 111.55 Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94) OS-B -OS 92.6 104.5 wlj - temp borate B3LYP B -OS-CT 92.6 108.6 wlj - temp borate B3LYP OS-CO-OS 92.6 111.55 ACETAL - wlj 2/93 C3-OS-CO 100.0 113.0 " C2-OS-CO 100.0 113.0 " CH-OS-CO 100.0 113.0 " C2-CO-OS 80.0 109.5 " C3-CO-OS 80.0 109.5 " C3-CO-C3 40.0 109.5 " C2-C2-CO 63.0 112.4 " C3-C2-CO 63.0 112.4 " OS-CO-CT 50. 109.5 hexopyranoses : CT-CT-OS - wd 3/95 Glucose CO-CT-CT 58.35 112.7 " : CT-CT-CT - wd 6/95 Glucose CT-CO-OH 50. 109.5 " : CT-CT-OH - wd 6/95 Glucose CT-CO-HC 37.5 110.7 " : CT-CT-HC - wd 6/95 Glucose CO-OH-HO 55. 108.5 " : CT-OH-HO - wd 6/95 Glucose OS-CO-HC 35.0 109.5 " : HC-CT-OS - wd 6/95 Glucose CO-OS-CT 60. 109.5 " : CT-OS-CT - wd 6/95 Glucose CO-CT-HC 37.5 110.7 " : CT-CT-HC - wd 6/95 Glucose CO-CT-OH 50. 109.5 " : CT-CT-OH - wd 6/95 Glucose OH-CO-HC 35.0 109.5 " : HC-CT-OS - wd 6/95 Glucose HC-CO-HC 33. 109.5 " : HC-CT-HC - wd 6/95 C2-OS-HO 55.0 108.5 SUG CA-OS-P 100.0 120.5 mll C2-OS-P 100.0 120.5 SUG(OL) C3-OS-P 100.0 120.5 DMPhos based CH-OS-CH 100.0 111.8 SUG(dme based) CH-OS-HO 55.0 108.5 SUG CH-OS-P 100.0 120.5 SUG CT-OS-CT 60. 109.5 Si-OS-Si 20. 145.0 wlj CT-OS-Si 40. 121.0 wlj Si-OH-HO 40. 117.0 wlj CT-Si-OS 60. 105.0 wlj CT-Si-OH 60. 107.0 wlj CT-Si-CT 37. 112.5 wlj fit to expt CT-CT-Si 40. 114.0 wlj fit to expt CA-Si-CT 40. 112.5 wlj CA-CA-Si 45. 121.0 wlj CT-Si-Si 40. 112.0 wlj H -Si-Si 25. 110.5 wlj OS-Si-OS 60. 110.0 wlj Si-CT-HC 35. 110.9 wlj fit to expt H -Si-H 33. 109.0 wlj fit to expt H -Si-CT 28. 110.5 wlj fit to expt H -Si-OH 35. 111.0 wlj H -Si-OS 35. 111.0 wlj H -Si-CA 30. 110.0 wlj F -Si-CT 35. 110.5 wlj Cl-Si-CT 35. 110.5 wlj Br-Si-CT 35. 110.5 wlj I -Si-CT 35. 110.5 wlj CT-OS-CA 75. 111.0 wlj 9/97 CA-OS-CA 75. 116.3 MKD MP2(full)/6-311G(d,p) - biaryl ethers, changed from 111.0 CT-OS-CM 75. 111.0 wlj CT-OS-P 100. 120.5 CT-OH-P 100. 120.5 jtr 12/10/01 O -C -O2 80. 126.0 adk O2-P -O2 140.0 119.9 SUG(OL) O2-P -OH 45.0 108.23 SUG(OL) O2-P -OS 100.0 108.23 SUG(OL) OH-P -OS 45.0 102.6 SUG(OL) OS-P -OS 45.0 102.6 SUG(OL) O -P -OH 100.0 108.23 SUG(OL) O -P -OS 100.0 108.23 SUG(OL) OH-P -OH 45.0 102.6 SUG(OL) CT-P -OS 45.0 109.5 wlj 11/95 CT-P -O2 45.0 109.5 wlj 11/95 CT-P -O 45.0 109.5 wlj 11/95 CA-P -OS 45.0 109.5 wlj 11/95 CA-P -OH 45.0 109.5 wlj 11/95 CA-P -O 45.0 109.5 wlj 11/95 C2-S -C3 62. 98.9 MET(OL) C2-S -LP 150. 96.7 C2-S -S 68. 103.7 CYX(OL) SCHERAGA JPC 79,1428 C3-S -LP 150. 96.7 C3-S -S 68. 103.7 CYX(OL) SCHERAGA JPC 79,1428 CT-S -CT 62. 98.9 MET(OL) CR-S -CW 74. 90.0 wlj CW-S -CW 74. 97.0 wlj CB-S -CB 74. 97.0 wlj CB-S -N 74. 92.4 wlj CR-S -CB 74. 97.0 wlj CW-S -CB 74. 97.0 wlj CT-S -LP 150. 96.7 CT-S -S 68. 103.7 CYX(OL) SCHERAGA JPC 79,1428 LP-S -LP 10. 160.0 LP-S -S 150. 96.7 C2-SH-HS 44. 96.0 CYS(OL) C2-SH-LP 150. 96.7 C3-SH-HS 44. 96.0 CYS(OL) C3-SH-LP 150. 96.7 CT-SH-HS 44. 96.0 CYS(OL) CA-SH-HS 50. 96.0 wlj CT-SH-LP 150. 96.7 HS-SH-HS 35. 92.07 HS-SH-LP 150. 96.7 LP-SH-LP 10. 160.0 P -OS-P 100. 120.5 C9-C8-C8 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C8-C7 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C8-CT 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C8-CH 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C8-C2 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C8-C3 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-C8 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-C7 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-CT 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-CH 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-C2 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C9-C7-C3 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-C8 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-C7 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-CT 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-CH 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-C2 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C8-C3 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-C8 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-C7 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-CT 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-CH 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-C2 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C8-C7-C3 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C7-C7-C7 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C7-C7-CT 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C7-C7-CH 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C7-C7-C2 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) C7-C7-C3 70. 118. OPLS hydrocarbons ff (jtr 5-14-91) CT-C8-CT 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C8-CH 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C8-C2 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C8-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CH-C8-CH 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CH-C8-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C2-C8-CH 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C2-C8-C2 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C2-C8-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C3-C8-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C7-CT 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C7-CH 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C7-C2 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CT-C7-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CH-C7-CH 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CH-C7-C2 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CH-C7-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C2-C7-C2 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C2-C7-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) C3-C7-C3 70. 124. OPLS hydrocarbons ff (jtr 5-14-91) CA-OS-C2 100.0 111.8 AMBER(MMOD) 9/9/91 CA-CT-CA 40.0 109.5 " CA-CT-C2 63.0 114.0 " CA-CT-C 63.0 112.0 wlj N -CT-C2 80. 109.7 Added DSM (from N -CT-C3) HC-CT-C2 35. 109.5 Added DSM (from C -CT-HC) C -CT-C2 63. 111.1 Added DSM (from C3-CT-C ) CT-CA-NA 70. 120.00 Added DSM (from CT-CC-NA) CA-NA-CA 70. 125.2 Added DSM (from C -NA-CA) CA-CA-NB 70. 108.7 Added DSM (from CA-CA-NA) NA-CA-NB 70. 123.3 Added DSM (from NA-CA-NC) CA-NB-CA 70. 125.2 Added DSM (from C -NA-CA) HA-CA-NB 35. 119.1 Added DSM (from HC-CM-NA) CA-CA-N 70. 120.0 Added DSM (from CA-CA-NA) CA-N -H 35. 119.8 Added DSM (from C -N -H) CU-N -H 35. 119.8 wlj CW-N -H 35. 119.8 wlj CS-N -H 35. 119.8 wlj CB-CT-HC 35. 109.5 Added DSM (from CA-CT-HC) CA-CB-CT 70. 120. Added DSM (from CA-CA-CT) CB-CA-NA 70. 108.7 Added DSM (from CA-CA-NA) CA-CA-CC 85. 120. Added DSM (from CA-CA-CA) CB-CB-CT 70. 120. Added DSM (from CA-CA-CT) CB-CB-CC 85. 120. Added DSM (from CA-CA-CA) CB-CT-CT 63. 114. Added DSM (from CA-CT-CT) CT-CT-F 50. 109.5 PAK F-CT-HC (emd 5-09-94) CF-CF-F 50. 109.5 wlj C2-C2-F 50. 109.5 CA-CT-F 50. 109.5 wlj CA-CF-F 50. 109.5 wlj CM-CT-F 50. 109.5 wlj F -CT-F 77. 109.1 PAK F-CT-F (emd 5-09-94) F -CF-F 77. 109.1 wlj HC-CT-F 40. 107.0 wlj CT-C -C 80. 117.2 (JP 1-6-91) SKF8 C -C -O 80. 121.4 ketone (JP 1-5-91) SKF8 C -C -N 70. 116.6 (JP 1-5-91) SKF8 C9-C8-SY 70. 118. C8-SY-C3 62. 98.9 OY-SY-N 120.0 107.0 OY-SY-OY 104.0 119.0 OY-SY-OH 74.0 108.7 SY-OH-HO 74.0 110.0 OY-SZ-CT 74.0 107.0 OY-SY-CT 74.0 108.9 OY-SY-CA 74. 107.2 N -SY-CA 100. 103.0 SY-CA-CA 85. 119.4 SY-CT-HC 35.0 109.5 SZ-CT-HC 35.0 109.5 CT-SY-CT 62.0 102.0 CA-SY-CT 62.0 102.0 CR-SY-CT 62.0 102.0 CT-SZ-CT 62.0 96.0 CT-CT-SY 50.0 108.6 CT-CT-SZ 50.0 108.6 OH-SY-CT 75.0 96.4 OH-SY-CA 75.0 96.4 N -SY-CT 100.0 103.0 SY-N -CT 50. 120.0 H -N -SY 100.0 111.0 OS-C -N 81. 111.4 bhap, copy from OS-C -CT rcr HIVRT CT-NT-SY 50.0 108.6 bhap, copy from CT-CT-SY rcr HIVRT C -CT-F 50. 109.5 bhap, copy from CT-CT-F rcr HIVRT SY-CT-F 50. 109.5 bhap, copy from CT-CT-F rcr HIVRT SY-NT-H 35.0 115.0 bhap, adjusted from CT-NT-H rcr HIVRT C -CW-NA 85. 120. bhap, copy from C -CA-CA rcr HIVRT NT-C -CW 70. 116.0 bhap, copy from CT-C -CT rcr HIVRT C -CW-CS 85. 120. bhap, copy from C -CA-CA rcr HIVRT CB-CS-HA 35. 120.0 bhap, copy from CB-CA-HA rcr HIVRT CW-C -O 80. 120.4 bhap, copy from CA-C -O rcr HIVRT C -NT-CT 63.0 111.1 bhap, copy from C -CT-CT rcr HIVRT C -CT-C 63.0 111.1 lac, copy from C -CT-CT rcr HIVRT C -CT-OS 50. 109.5 lac, copy from CT-CT-OS rcr HIVRT N -CT-OS 50. 109.5 lac, copy from CT-CT-OS rcr HIVRT NT-C -O 80. 120.4 nev, copy from CT-C -O rcr HIVRT NT-C -CT 70. 116.0 nev, copy from CT-C -CT rcr HIVRT CA-NT-C 63.0 112.0 nev, copy from CA-CT-C rcr HIVRT CA-NT-SY 50.0 108.6 nev, copy from CT-CT-SY rcr HIVRT OY-SY-NT 74.0 108.9 nev, copy from OY-SY-CT rcr HIVRT NT-SY-CT 62.0 102.0 nev, copy from CT-SY-CT rcr HIVRT NT-CT-S 50. 114.7 nev, copy from CT-CT-S rcr HIVRT HC-CY-NT 35. 114.3 nev, copy from HC-CY-CT rcr HIVRT CY-CY-NT 37.5 117.2 nev, copy from CY-CY-CT rcr HIVRT CA-NT-CY 50. 109.5 nev, copy from CA-NT-CT rcr HIVRT NC-CA-Cl 75. 120.0 nev, copy from CA-CA-Cl rcr HIVRT NC-CA-NT 70. 116.0 nev, copy from NC-CA-CT rcr HIVRT CM-CM-CY 70. 124.0 hept, copy from CM-CM-CT rcr HIVRT CM-CY-HC 35. 109.5 hept, copy from CM-CT-HC rcr HIVRT CM-CY-CY 63. 114. hept, copy from CA-CT-CT rcr HIVRT C -CM-CY 70. 119.7 hept, copy from C -CM-CT rcr HIVRT N*-CM-CT 70. 120. hept, copy from PHE(OL) rcr HIVRT NA-CM-CT 70. 120. hept, copy from PHE(OL) rcr HIVRT S -CM-CM 85. 119.4 hept, copy from SY-CA-CA rcr HIVRT S -CM-N* 85. 119.4 hept, copy from SY-CA-CA rcr HIVRT S -CM-NA 85. 119.4 hept, copy from SY-CA-CA rcr HIVRT N*-CM-OS 70. 120. hept, copy from CA-CA-OS rcr HIVRT NA-CM-OS 70. 120. hept, copy from CA-CA-OS rcr HIVRT CA-S -CM 62. 104.2 hept, adjusted from CT-S -CT rcr HIVRT CM-OS-CA 75. 111.0 hept, copy from CT-S -CT rcr HIVRT CM-CT-CA 40.0 109.5 hept, copy from CA-CT-CA rcr HIVRT S -CA-CA 85. 119.4 thioanisole copy from SY-CA-CA rcr HIVRT P -CA-CA 85. 119.4 CA-S -CT 65. 97.0 thioanisole JT-R 2014/04 MP2/cc-pVTZ (was 62,104.2 adj. rcr HIVRT) CZ-S -CT 65. 100.0 wlj 9/06 C -N -Zn 20. 126. Merz, JACS 113, 8262 (1991) HO-OH-Zn 100. 126. N -Zn-N 20. 109.5 N -Zn-O 20. 109.5 SA-CP-CY 70. 121.1 JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ CS-CP-CY 70. 128.4 JT-R 2014/04 cyclopropyl thiophene MP2/aug-cc-pVTZ SA-CP-NT 70. 120.8 JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ CS-CP-NT 70. 128.6 JT-R 2014/04 amino thiophene MP2/aug-cc-pVTZ SA-CP-CS 70. 111.0 MKD New Thiophene MP2(full)/6-311G(d,p) SA-CP-HA 35. 120.0 MKD New Thiophene MP2(full)/6-311G(d,p) CS-CP-HA 35. 128.2 MKD New Thiophene MP2(full)/6-311G(d,p) CP-CS-HA 35. 123.1 MKD New Thiophene MP2(full)/6-311G(d,p) CS-CS-CP 70. 112.3 MKD New Thiophene MP2(full)/6-311G(d,p) CP-C!-CA 63. 120.5 MKD New Thiophene MP2(full)/6-311G(d,p) CP-C!-NC 63. 116.8 MKD New Thiophene MP2(full)/6-311G(d,p) CP-C!-NA 63. 117.2 MKD New Thiophene MP2(full)/6-311G(d,p) CP-C!-C= 63. 123.8 MKD New Thiophene MP2(full)/6-311G(d,p) SA-CP-C! 63. 121.7 MKD New Thiophene MP2(full)/6-311G(d,p) CS-CP-C! 63. 127.7 MKD New Thiophene MP2(full)/6-311G(d,p) CP-CS-C! 63. 123.6 MKD New Thiophene MP2(full)/6-311G(d,p) CP-SA-CP 70. 92.2 MKD New Thiophene MP2(full)/6-311G(d,p) CR-SA-NB 70. 85.7 JT-R thiatriazoles NC-C!-NC 70. 126.3 MKD MP2(full)/6-311G(d,p) new C!-CR-NA 70. 123.1 MKD MP2(full)/6-311G(d,p) new CR-C!-NC 70. 116.6 MKD MP2(full)/6-311G(d,p) new CV-C!-NC 70. 116.6 wlj 6/13 CW-C!-NC 70. 117.1 MKD MP2(full)/6-311G(d,p) new C=-C!-NA 70. 119.6 MKD MP2(full)/6-311G(d,p) new C -NA-C! 70. 126.6 MKD MP2(full)/6-311G(d,p) new C!-NA-H 35. 118.0 MKD MP2(full)/6-311G(d,p) new C=-CM-C 85. 121.7 MKD MP2(full)/6-311G(d,p) new HC-C=-C! 35. 119.9 MKD MP2(full)/6-311G(d,p) new CW-C!-NA 70. 116.4 MKD MP2(full)/6-311G(d,p) new C=-C!-CW 63. 124.7 MKD MP2(full)/6-311G(d,p) new C!-C=-C= 70. 118.1 MKD MP2(full)/6-311G(d,p) new CS-C!-NC 63. 117.0 MKD MP2(full)/6-311G(d,p) new C!-NA-CW 63. 125.2 MKD MP2(full)/6-311G(d,p) new NA-C!-NC 63. 116.2 MKD MP2(full)/6-311G(d,p) new CS-C!-NA 63. 116.8 MKD MP2(full)/6-311G(d,p) new C=-C!-CS 63. 124.2 MKD MP2(full)/6-311G(d,p) new C!-C!-NA 63. 116.6 MKD MP2(full)/6-311G(d,p) new C=-C!-C! 63. 123.9 MKD MP2(full)/6-311G(d,p) new CR-C!-NA 63. 114.3 MKD MP2(full)/6-311G(d,p) new C=-C!-CR 63. 126.0 MKD MP2(full)/6-311G(d,p) new NA-C!-CA 63. 119.8 MKD MP2(full)/6-311G(d,p) new C!-NA-NB 63. 119.9 MKD MP2(full)/6-311G(d,p) new NA-C!-NA 63. 115.7 MKD MP2(full)/6-311G(d,p) new only give NA-C!-NX in paper? NX-C!-NC 63. 116.2 MKD synonym for NA-C!-NC NX-CW-HA 35. 121.6 MKD synonym for HA-CW-NA NX-CW-CS 70. 107.7 MKD synonym for NA-CW-CS CW-NX-C! 63. 125.2 MKD synonym for C!-NA-CW CW-NX-CW 70. 109.8 MKD synonym for CW-NA-CW NX-C!-CA 63. 119.8 MKD synonym for NA-C!-CA C!-NX-NB 63. 119.9 MKD synonym for C!-NA-NB NB-NX-CW 56. 113.1 MKD synonym for NB-NA-CW NX-C!-NA 63. 115.7 MKD synonym for NA-C!-NA C=-C!-NX 63. 123.8 MKD MP2(full)/6-311G(d,p) - new - external NA connected to pyridone HA-CU-CS 35. 129.2 MKD MP2(full)/6-311G(d,p) - new pyrazole CU-NB-NX 70. 104.1 MKD synonym for CU-NB-NA HA-CS-CU 35. 128.5 MKD MP2(full)/6-311G(d,p) - new pyrazole N2-CR-NA 70. 126.65 MKD MP2(full)/aug-ccpVTZ - aminoimidazol H -N2-CR 35. 120. MKD MP2(full)/aug-ccpVTZ - aminoimidazol NE-C -NE 70. 105.8 MKD MP2(full)/6-311G(d,p) - hydantoin O -C -NE 70. 127.5 MKD MP2(full)/6-311G(d,p) - hydantoin CT-NE-C 70. 112.5 MKD MP2(full)/6-311G(d,p) - hydantoin C -CT-NE 70. 102.8 MKD MP2(full)/6-311G(d,p) - hydantoin HC-CT-NE 35. 109.5 MKD MP2(full)/6-311G(d,p) - hydantoin C!-NE-C 63. 124.0 MKD MP2(full)/6-311G(d,p) - hydantoin CA-C!-NE 63. 120.0 MKD CT-NE-CT 70. 123.2 MKD MP2(full)/6-311G(d,p) - hydantoin C -NE-C 70. 112.1 MKD MP2(full)/6-311G(d,p) - hydantoin CT-C -NE 70. 105.8 MKD MP2(full)/6-311G(d,p) - hydantoin H -NE-C 35. 112.5 MKD MP2(full)/6-311G(d,p) - hydantoin H -NE-CT 35. 123.2 MKD MP2(full)/6-311G(d,p) - hydantoin CT-CT-NE 70. 109.5 MKD C!-NC-NC 70. 117.0 MKD synonym for CA-NC-NC CQ-NC-NC 70. 118.2 MKD MP2(full)/6-311G(d,p) NB-CR-NB 70. 112.2 MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole NB-NB-NB 70. 109.4 MKD MP2(full)/6-311++G(d,p) - negatively charged tetrazole NB-NB-OA 70. 110.0 JT-R oxatriazoles NB-NB-NA 70. 107.0 wlj 6/13 NB-NA-CW 56. 111.4 wlj 6/13 NC-CA-OS 70. 120.0 MKD MP2(full)/6-311G(d,p) CA-CT-N 80.0 111.2 MKD parameter taken from CA-CT-NT C!-CA-OH 70. 120. MKD synonym for CA-CA-OH CQ-NC-C! 70. 118.6 MKD synonym for CA-NC-CQ HC-CT-CQ 35. 109.5 MKD synonym for HC-CT-CA CW-CT-C 63.0 111.0 MKD MP2/6-311G(d,p) CR-NA-CT 70. 126.2 MKD MP2/6-311G(d,p) NA-CT-C 63. 109.6 MKD MP2/6-311G(d,p) C!-CW-NS 70. 121.6 MKD synonym for C!-CW-NA CS-CW-NS 70. 107.7 MKD synonym for CS-CW-NA CW-NS-CW 70. 109.8 MKD synonym for CW-NA-CW CW-NS-CT 70. 124.00 MKD synonym for CW-NA-CT NS-CT-HC 35. 109.5 MKD synonym for HC-CT-NA NS-CW-HA 35. 121.6 MKD synonym for NA-CW-HA HC-CT-CU 35. 110.3 MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole CS-CU-CT 70. 129.4 MKD MP2(full)/6-311G(d,p) - 3-methylisoxazole moltemplate-2.22.4/moltemplate/force_fields/oplsaa2024_original_format/README.md000066400000000000000000000014321505070741300273770ustar00rootroot00000000000000The two files in this directory are BOSS files which were published in [this paper from 2023](https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602) These files are in the public domain. They can be downloaded here: - https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602/suppl_file/jp3c06602_si_002.txt - https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.3c06602/suppl_file/jp3c06602_si_003.txt See ../convert_OPLSAA_to_LT/README.md for instructions how to convert these files into moltemplate format. *Note: More recent versions of these files can be downloaded [**here**](https://zarbi.chem.yale.edu/software.html). (Those files are typically named "oplsaa.par" and "oplsaa.sb". Files distributed with BOSS are subject to the BOSS license and cannot be distributed with moltemplate.)* moltemplate-2.22.4/moltemplate/force_fields/sdk.lt000066400000000000000000001040601505070741300222200ustar00rootroot00000000000000# Autogenerated by EMC 2 LT tool v0.2 on 2017-06-29 # # cd sdk/ # emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=sdk --units # mv -f sdk.lt ../ # # This file contains force field parameters for lipids and cholesterol from: # Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010 # MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015 # For details see the "README.txt" file (located in "force_fields/sdk/") # # Adapted from EMC by Pieter J. in 't Veld # Originally written as, FFNAME:SDK STYLE:COARSE VERSION:1.0 on Oct 2014 # "emcprm2lt.py" was written by David Stelter. SDK { write_once("Data Masses") { @atom:CM 42.080400 # CM @atom:CMD2 26.037800 # CMD2 @atom:CT 43.088300 # CT @atom:CT2 29.061500 # CT2 @atom:EST1 58.036600 # EST1 @atom:EST2 58.036600 # EST2 @atom:GL 41.072500 # GL @atom:NC 87.164400 # NC @atom:NH 44.076100 # NH @atom:PH 94.971600 # PH @atom:PHE 94.971600 # PHE @atom:W 54.045600 # W @atom:C2T 43.090000 # C2T @atom:CM2 28.050000 # CM2 @atom:CM2R 28.050000 # CM2R @atom:CMDB 39.060000 # CMDB @atom:CMB 40.060000 # CMB @atom:CMR 41.070000 # CMR @atom:CMR5 41.070000 # CMR5 @atom:CTB 42.080000 # CTB @atom:CTBA 27.050000 # CTBA @atom:CTBB 27.050000 # CTBB @atom:OAB 30.030000 # OAB } # end of atom masses # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup ----- replace{ @atom:CM @atom:CM_bCM_aCM_dCM_iCM} replace{ @atom:CMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2} replace{ @atom:CT @atom:CT_bCT_aCT_dCT_iCT} replace{ @atom:CT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2} replace{ @atom:EST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1} replace{ @atom:EST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2} replace{ @atom:GL @atom:GL_bGL_aGL_dGL_iGL} replace{ @atom:NC @atom:NC_bNC_aNC_dNC_iNC} replace{ @atom:NH @atom:NH_bNH_aNH_dNH_iNH} replace{ @atom:PH @atom:PH_bPH_aPH_dPH_iPH} replace{ @atom:PHE @atom:PHE_bPHE_aPHE_dPHE_iPHE} replace{ @atom:W @atom:W_bW_aW_dW_iW} replace{ @atom:C2T @atom:C2T_bC2T_aC2T_dC2T_iC2T} replace{ @atom:CM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2} replace{ @atom:CM2R @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R} replace{ @atom:CMDB @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB} replace{ @atom:CMB @atom:CMB_bCMB_aCMB_dCMB_iCMB} replace{ @atom:CMR @atom:CMR_bCMR_aCMR_dCMR_iCMR} replace{ @atom:CMR5 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5} replace{ @atom:CTB @atom:CTB_bCTB_aCTB_dCTB_iCTB} replace{ @atom:CTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA} replace{ @atom:CTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB} replace{ @atom:OAB @atom:OAB_bOAB_aOAB_dOAB_iOAB} # END EQUIVALENCE write_once("In Settings") { # ----- Non-Bonded interactions ----- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.420000 4.506000 # CM-CM pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.312000 4.255500 # CM-CMD2 pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CM-CT pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.362000 4.363500 # CM-CT2 pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.403000 # CM-EST1 pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.403000 # CM-EST2 pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # CM-GL pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.400000 5.128000 # CM-NC pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.330000 4.553000 # CM-NH pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.953000 # CM-PH pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.953000 # CM-PHE pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:W_bW_aW_dW_iW lj12_4 0.340000 4.438500 # CM-W pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.232000 4.005000 # CMD2-CMD2 pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.330000 4.295000 # CMD2-CT pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.269000 4.113000 # CMD2-CT2 pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.440000 4.005000 # CMD2-EST1 pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.440000 4.005000 # CMD2-EST2 pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.312000 4.255500 # CMD2-GL pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.350000 4.877500 # CMD2-NC pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.300000 4.302500 # CMD2-NH pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.702500 # CMD2-PH pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.702500 # CMD2-PHE pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:W_bW_aW_dW_iW lj12_4 0.270000 4.188000 # CMD2-W pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.469000 4.585000 # CT-CT pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.383000 4.403000 # CT-CT2 pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CT-EST1 pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CT-EST2 pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CT-GL pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CT-NC pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.340000 4.925000 # CT-NH pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CT-PH pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.320000 4.992500 # CT-PHE pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CT-W pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.312000 4.221000 # CT2-CT2 pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CT2-EST1 pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CT2-EST2 pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.365000 # CT2-GL pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CT2-NC pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.320000 4.410500 # CT2-NH pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CT2-PH pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.280000 4.810500 # CT2-PHE pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CT2-W pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.495000 4.300000 # EST1-EST1 pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST1-EST2 pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST1-GL pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST1-NC pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST1-NH pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST1-PH pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST1-PHE pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST1-W pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST2-EST2 pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST2-GL pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST2-NC pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST2-NH pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST2-PH pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST2-PHE pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST2-W pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # GL-GL pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.650000 4.620000 # GL-NC pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.750000 4.190000 # GL-NH pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.750000 # GL-PH pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.750000 # GL-PHE pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:W_bW_aW_dW_iW lj12_4 0.640000 4.438500 # GL-W pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.700000 5.750000 # NC-NC pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.880000 5.175000 # NC-NH pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.150000 4.200000 # NC-PH pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.150000 4.200000 # NC-PHE pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:W_bW_aW_dW_iW lj12_4 0.900000 4.610000 # NC-W pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:NH_bNH_aNH_dNH_iNH lj9_6 1.100000 4.600000 # NH-NH pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.200000 3.800000 # NH-PH pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.200000 3.800000 # NH-PHE pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:W_bW_aW_dW_iW lj12_4 0.800000 3.950000 # NH-W pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.400000 5.400000 # PH-PH pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 5.000000 # PH-PHE pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PH-W pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 4.600000 # PHE-PHE pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PHE-W pair_coeff @atom:W_bW_aW_dW_iW @atom:W_bW_aW_dW_iW lj12_4 0.895000 4.371000 # W-W pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # C2T-NC pair_coeff @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CMR5-CT pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.252000 4.767700 # C2T-CTBA pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.469000 4.585000 # CT-CTB pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.331000 4.771400 # C2T-CMR pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.383000 4.403000 # CT-CTBA pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.252000 4.767700 # C2T-CTBB pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.383000 4.403000 # CT-CTBB pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # C2T-GL pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CT-OAB pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.254000 4.610100 # C2T-CM2R pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.383000 4.403000 # CT2-CTB pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.330000 4.295000 # C2T-CMD2 pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.312000 4.221000 # CT2-CTBA pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.331000 4.771400 # C2T-CMR5 pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.312000 4.221000 # CT2-CTBB pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # C2T-W pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.415000 3.950500 # CT2-OAB pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:C2T_bC2T_aC2T_dC2T_iC2T lj9_6 0.400000 4.811500 # C2T-C2T pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.269000 5.015500 # CTB-CTB pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # C2T-OAB pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CTB-EST1 pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # C2T-PH pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CTB-EST2 pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.354000 4.894100 # C2T-CMDB pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CTB-NC pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.297000 4.527200 # C2T-CT2 pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.464800 # CTB-CTBA pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.291000 4.588000 # C2T-CM2 pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.464800 # CTB-CTBB pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.391000 4.545500 # C2T-CM pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CTB-GL pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.409000 4.860100 # C2T-CT pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CTB-W pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.283000 4.910900 # C2T-CTB pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CTB-OAB pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.310000 4.656400 # C2T-CMB pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CTB-PH pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # C2T-EST1 pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBA-NC pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # C2T-EST2 pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBA-EST1 pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.420000 4.506000 # CM-CMR pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBA-EST2 pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.390000 4.434200 # CM-CM2R pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBA-W pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.420000 4.506000 # CM-CMR5 pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBA-GL pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.561000 4.093000 # CM-OAB pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.461000 # CTBA-CTBA pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.362000 4.379000 # CM-CMDB pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBA-CTBB pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.336000 4.461900 # CM-CM2 pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBA-PH pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.444000 4.545500 # CM-CTB pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBA-OAB pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.420000 4.506000 # CM-CMB pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBB-W pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.362000 4.363500 # CM-CTBA pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBB-NC pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.362000 4.363500 # CM-CTBB pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBB-GL pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.248000 4.936800 # CM2-PH pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBB-EST1 pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.413000 4.066900 # CM2-OAB pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBB-EST2 pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.237000 4.440300 # CM2-CM2R pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBB-PH pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.248000 4.231300 # CM2-CMD2 pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBB-OAB pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.333000 4.484600 # CM2-CMR5 pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBB-CTBB pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.228000 4.319900 # CM2-CT2 pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST1-OAB pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.265000 4.461000 # CM2-CM2 pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST2-OAB pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.267000 4.369700 # CM2-CMDB pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.669000 4.093000 # GL-OAB pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.301000 4.454600 # CM2-CT pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.637000 3.931900 # NC-OAB pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.353000 4.524600 # CM2-CTB pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:W_bW_aW_dW_iW lj9_6 1.026000 4.025500 # OAB-W pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.333000 4.484600 # CM2-CMB pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.928000 3.616600 # OAB-PH pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.306000 5.113800 # CM2-NC pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.580000 3.680000 # OAB-OAB pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.366000 4.380500 # CM2-EST1 pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.366000 4.380500 # CM2-EST2 } # end of nonbonded parameters write_once("In Settings") { # ----- Bonds ----- bond_coeff @bond:CM-CM harmonic 6.160000 3.640000 # CM-CM bond_coeff @bond:CM-CMD2 harmonic 8.000000 3.030000 # CM-CMD2 bond_coeff @bond:CM-CT harmonic 6.160000 3.650000 # CM-CT bond_coeff @bond:CM-CT2 harmonic 9.000000 3.130000 # CM-CT2 bond_coeff @bond:CM-EST1 harmonic 4.700000 3.550000 # CM-EST1 bond_coeff @bond:CM-EST2 harmonic 5.100000 3.610000 # CM-EST2 bond_coeff @bond:CM-PHE harmonic 12.000000 3.690000 # CM-PHE bond_coeff @bond:CM-SO4 harmonic 11.000000 3.630000 # CM-SO4 bond_coeff @bond:CMD2-CT harmonic 8.000000 3.090000 # CMD2-CT bond_coeff @bond:CMD2-CT2 harmonic 60.000000 2.540000 # CMD2-CT2 bond_coeff @bond:CT-CT harmonic 6.955000 3.710000 # CT-CT bond_coeff @bond:EST1-GL harmonic 30.000000 2.880000 # EST1-GL bond_coeff @bond:EST2-GL harmonic 8.400000 3.480000 # EST2-GL bond_coeff @bond:GL-PHE harmonic 8.900000 3.520000 # GL-PHE bond_coeff @bond:NC-PHE harmonic 4.800000 4.250000 # NC-PHE bond_coeff @bond:NH-PHE harmonic 9.400000 3.600000 # NH-PHE bond_coeff @bond:PHE1-PHE2 harmonic 2.500000 150.000000 # PHE1-PHE2 bond_coeff @bond:C2T-CM2 harmonic 55.000000 2.500000 # C2T-CM2 bond_coeff @bond:CM2-CTB harmonic 42.500000 2.900000 # CM2-CTB bond_coeff @bond:CM2R-CTBA harmonic 45.000000 2.400000 # CM2R-CTBA bond_coeff @bond:CM2R-OAB harmonic 50.000000 2.600000 # CM2R-OAB bond_coeff @bond:CMB-CMDB harmonic 75.000000 3.500000 # CMB-CMDB bond_coeff @bond:CMB-CMR5 harmonic 50.000000 3.000000 # CMB-CMR5 bond_coeff @bond:CMB-CTBA harmonic 35.000000 3.400000 # CMB-CTBA bond_coeff @bond:CMB-CTBB harmonic 50.000000 3.000000 # CMB-CTBB bond_coeff @bond:CMDB-CTBA harmonic 40.000000 2.500000 # CMDB-CTBA bond_coeff @bond:CMDB-OAB harmonic 55.000000 3.100000 # CMDB-OAB bond_coeff @bond:CMR5-CTBB harmonic 60.000000 2.300000 # CMR5-CTBB bond_coeff @bond:CMR-CTBA harmonic 50.000000 3.000000 # CMR-CTBA bond_coeff @bond:CMR-CTBB harmonic 55.000000 2.500000 # CMR-CTBB bond_coeff @bond:CTB-CTBB harmonic 22.500000 3.400000 # CTB-CTBB bond_coeff @bond:CMR5-CTB harmonic 35.000000 3.100000 # CMR5-CTB } write_once("Data Bonds By Type") { @bond:CM-CM @atom:*_bCM_a*_d*_i* @atom:*_bCM_a*_d*_i* @bond:CM-CMD2 @atom:*_bCM_a*_d*_i* @atom:*_bCMD2_a*_d*_i* @bond:CM-CT @atom:*_bCM_a*_d*_i* @atom:*_bCT_a*_d*_i* @bond:CM-CT2 @atom:*_bCM_a*_d*_i* @atom:*_bCT2_a*_d*_i* @bond:CM-EST1 @atom:*_bCM_a*_d*_i* @atom:*_bEST1_a*_d*_i* @bond:CM-EST2 @atom:*_bCM_a*_d*_i* @atom:*_bEST2_a*_d*_i* @bond:CM-PHE @atom:*_bCM_a*_d*_i* @atom:*_bPHE_a*_d*_i* @bond:CM-SO4 @atom:*_bCM_a*_d*_i* @atom:*_bSO4_a*_d*_i* @bond:CMD2-CT @atom:*_bCMD2_a*_d*_i* @atom:*_bCT_a*_d*_i* @bond:CMD2-CT2 @atom:*_bCMD2_a*_d*_i* @atom:*_bCT2_a*_d*_i* @bond:CT-CT @atom:*_bCT_a*_d*_i* @atom:*_bCT_a*_d*_i* @bond:EST1-GL @atom:*_bEST1_a*_d*_i* @atom:*_bGL_a*_d*_i* @bond:EST2-GL @atom:*_bEST2_a*_d*_i* @atom:*_bGL_a*_d*_i* @bond:GL-PHE @atom:*_bGL_a*_d*_i* @atom:*_bPHE_a*_d*_i* @bond:NC-PHE @atom:*_bNC_a*_d*_i* @atom:*_bPHE_a*_d*_i* @bond:NH-PHE @atom:*_bNH_a*_d*_i* @atom:*_bPHE_a*_d*_i* @bond:PHE1-PHE2 @atom:*_bPHE1_a*_d*_i* @atom:*_bPHE2_a*_d*_i* @bond:C2T-CM2 @atom:*_bC2T_a*_d*_i* @atom:*_bCM2_a*_d*_i* @bond:CM2-CTB @atom:*_bCM2_a*_d*_i* @atom:*_bCTB_a*_d*_i* @bond:CM2R-CTBA @atom:*_bCM2R_a*_d*_i* @atom:*_bCTBA_a*_d*_i* @bond:CM2R-OAB @atom:*_bCM2R_a*_d*_i* @atom:*_bOAB_a*_d*_i* @bond:CMB-CMDB @atom:*_bCMB_a*_d*_i* @atom:*_bCMDB_a*_d*_i* @bond:CMB-CMR5 @atom:*_bCMB_a*_d*_i* @atom:*_bCMR5_a*_d*_i* @bond:CMB-CTBA @atom:*_bCMB_a*_d*_i* @atom:*_bCTBA_a*_d*_i* @bond:CMB-CTBB @atom:*_bCMB_a*_d*_i* @atom:*_bCTBB_a*_d*_i* @bond:CMDB-CTBA @atom:*_bCMDB_a*_d*_i* @atom:*_bCTBA_a*_d*_i* @bond:CMDB-OAB @atom:*_bCMDB_a*_d*_i* @atom:*_bOAB_a*_d*_i* @bond:CMR5-CTBB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTBB_a*_d*_i* @bond:CMR-CTBA @atom:*_bCMR_a*_d*_i* @atom:*_bCTBA_a*_d*_i* @bond:CMR-CTBB @atom:*_bCMR_a*_d*_i* @atom:*_bCTBB_a*_d*_i* @bond:CTB-CTBB @atom:*_bCTB_a*_d*_i* @atom:*_bCTBB_a*_d*_i* @bond:CMR5-CTB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTB_a*_d*_i* } # end of bonds write_once("In Settings") { # ----- Angles ----- angle_coeff @angle:CM-CM-CM sdk 1.190000 173.000000 # CM-CM-CM angle_coeff @angle:CM-CM-CMD2 sdk 1.900000 161.000000 # CM-CM-CMD2 angle_coeff @angle:CM-CM-CT sdk 1.190000 175.000000 # CM-CM-CT angle_coeff @angle:CM-CM-CT2 sdk 1.600000 172.000000 # CM-CM-CT2 angle_coeff @angle:CM-CM-EST1 sdk 1.000000 178.000000 # CM-CM-EST1 angle_coeff @angle:CM-CM-EST2 sdk 1.000000 178.000000 # CM-CM-EST2 angle_coeff @angle:CM-CM-PHE sdk 1.100000 178.000000 # CM-CM-PHE angle_coeff @angle:CM-CMD2-CM sdk 6.000000 110.000000 # CM-CMD2-CM angle_coeff @angle:CM-EST1-GL sdk 0.800000 168.000000 # CM-EST1-GL angle_coeff @angle:CM-EST2-GL sdk 0.800000 172.000000 # CM-EST2-GL angle_coeff @angle:CM-PHE-NC sdk 3.300000 112.000000 # CM-PHE-NC angle_coeff @angle:CT-CM-CT sdk 1.093000 175.500000 # CT-CM-CT angle_coeff @angle:CT-CM-CT2 sdk 1.600000 172.000000 # CT-CM-CT2 angle_coeff @angle:CT-CMD2-CT sdk 7.700000 116.000000 # CT-CMD2-CT angle_coeff @angle:CT2-CM-CT2 sdk 1.700000 173.000000 # CT2-CM-CT2 angle_coeff @angle:CT2-CMD2-CT2 sdk 12.000000 110.000000 # CT2-CMD2-CT2 angle_coeff @angle:EST1-GL-EST2 sdk 1.000000 95.000000 # EST1-GL-EST2 angle_coeff @angle:EST1-GL-PHE sdk 1.400000 124.000000 # EST1-GL-PHE angle_coeff @angle:EST2-GL-PHE sdk 2.000000 138.000000 # EST2-GL-PHE angle_coeff @angle:GL-PHE-NC sdk 3.100000 112.000000 # GL-PHE-NC angle_coeff @angle:GL-PHE-NH sdk 4.000000 102.000000 # GL-PHE-NH angle_coeff @angle:C2T-CM2-CTB sdk 8.000000 160.000000 # C2T-CM2-CTB angle_coeff @angle:CM2-CTB-CTBB sdk 4.000000 130.000000 # CM2-CTB-CTBB angle_coeff @angle:CM2R-CTBA-CMB harmonic 40.000000 112.500000 # CM2R-CTBA-CMB angle_coeff @angle:CM2R-CTBA-CMDB harmonic 22.500000 75.900000 # CM2R-CTBA-CMDB angle_coeff @angle:CM2R-CTBA-CMR harmonic 35.000000 98.700000 # CM2R-CTBA-CMR angle_coeff @angle:CM2R-OAB-CMDB harmonic 40.000000 63.900000 # CM2R-OAB-CMDB angle_coeff @angle:CMB-CMDB-CTBA harmonic 45.000000 68.600000 # CMB-CMDB-CTBA angle_coeff @angle:CMB-CMDB-OAB harmonic 65.000000 146.600000 # CMB-CMDB-OAB angle_coeff @angle:CMB-CMR5-CTBB harmonic 35.000000 67.800000 # CMB-CMR5-CTBB angle_coeff @angle:CMB-CTBA-CMDB harmonic 25.000000 68.900000 # CMB-CTBA-CMDB angle_coeff @angle:CMB-CTBA-CMR harmonic 75.000000 47.800000 # CMB-CTBA-CMR angle_coeff @angle:CMB-CTBB-CMR5 harmonic 25.000000 68.200000 # CMB-CTBB-CMR5 angle_coeff @angle:CMB-CTBB-CMR harmonic 50.000000 56.300000 # CMB-CTBB-CMR angle_coeff @angle:CMB-CTBB-CTB sdk 35.000000 120.700000 # CMB-CTBB-CTB angle_coeff @angle:CMDB-CMB-CMR5 harmonic 150.000000 175.600000 # CMDB-CMB-CMR5 angle_coeff @angle:CMDB-CMB-CTBA harmonic 62.500000 42.500000 # CMDB-CMB-CTBA angle_coeff @angle:CMDB-CMB-CTBB harmonic 25.000000 134.200000 # CMDB-CMB-CTBB angle_coeff @angle:CMDB-CTBA-CMR harmonic 50.000000 108.600000 # CMDB-CTBA-CMR angle_coeff @angle:CMR5-CNB-CTBA harmonic 15.000000 135.800000 # CMR5-CNB-CTBA angle_coeff @angle:CMR5-CMB-CTBB harmonic 45.000000 44.000000 # CMR5-CMB-CTBB angle_coeff @angle:CMR5-CTBB-CTB harmonic 20.000000 62.700000 # CMR5-CTBB-CTB angle_coeff @angle:CMR-CTBB-CMR5 harmonic 75.000000 107.000000 # CMR-CTBB-CMR5 angle_coeff @angle:CMR-CTBB-CTB sdk 37.500000 110.100000 # CMR-CTBB-CTB angle_coeff @angle:CTBA-CM2R-OAB harmonic 25.000000 107.400000 # CTBA-CM2R-OAB angle_coeff @angle:CTBA-CMB-CTBB harmonic 20.000000 92.200000 # CTBA-CMB-CTBB angle_coeff @angle:CTBA-CMDB-OAB harmonic 20.000000 91.800000 # CTBA-CMDB-OAB angle_coeff @angle:CTBA-CMR-CTBB harmonic 15.000000 115.000000 # CTBA-CMR-CTBB angle_coeff @angle:CMB-CMR5-CTB harmonic 88.000000 131.700000 # CMB-CMR5-CTB angle_coeff @angle:CTBB-CMR5-CTB harmonic 20.000000 77.400000 # CTBB-CMR5-CTB angle_coeff @angle:CM2-CTB-CMR5 sdk 20.000000 118.000000 # CM2-CTB-CMR5 angle_coeff @angle:CMR5-CTB-CTBB harmonic 62.500000 39.700000 # CMR5-CTB-CTBB } write_once("Data Angles By Type") { @angle:CM-CM-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @angle:CM-CM-CMD2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* @angle:CM-CM-CT @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* @angle:CM-CM-CT2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* @angle:CM-CM-EST1 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* @angle:CM-CM-EST2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* @angle:CM-CM-PHE @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* @angle:CM-CMD2-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCM_d*_i* @angle:CM-EST1-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @angle:CM-EST2-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* @angle:CM-PHE-NC @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* @angle:CT-CM-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* @angle:CT-CM-CT2 @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* @angle:CT-CMD2-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT_d*_i* @angle:CT2-CM-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* @angle:CT2-CMD2-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT2_d*_i* @angle:EST1-GL-EST2 @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aEST2_d*_i* @angle:EST1-GL-PHE @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @angle:EST2-GL-PHE @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @angle:GL-PHE-NC @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* @angle:GL-PHE-NH @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNH_d*_i* @angle:C2T-CM2-CTB @atom:*_b*_aC2T_d*_i* @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @angle:CM2-CTB-CTBB @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i* @angle:CM2R-CTBA-CMB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i* @angle:CM2R-CTBA-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* @angle:CM2R-CTBA-CMR @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* @angle:CM2R-OAB-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i* @atom:*_b*_aCMDB_d*_i* @angle:CMB-CMDB-CTBA @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i* @angle:CMB-CMDB-OAB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i* @angle:CMB-CMR5-CTBB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i* @angle:CMB-CTBA-CMDB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* @angle:CMB-CTBA-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* @angle:CMB-CTBB-CMR5 @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* @angle:CMB-CTBB-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR_d*_i* @angle:CMB-CTBB-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* @angle:CMDB-CMB-CMR5 @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @angle:CMDB-CMB-CTBA @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @angle:CMDB-CMB-CTBB @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @angle:CMDB-CTBA-CMR @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* @angle:CMR5-CNB-CTBA @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCNB_d*_i* @atom:*_b*_aCTBA_d*_i* @angle:CMR5-CMB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @angle:CMR5-CTBB-CTB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* @angle:CMR-CTBB-CMR5 @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* @angle:CMR-CTBB-CTB @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* @angle:CTBA-CM2R-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i* @angle:CTBA-CMB-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @angle:CTBA-CMDB-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i* @angle:CTBA-CMR-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @angle:CMB-CMR5-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* @angle:CTBB-CMR5-CTB @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* @angle:CM2-CTB-CMR5 @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCMR5_d*_i* @angle:CMR5-CTB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i* } # end of angles write_once("In Init") { # Warning: This is a very generic "In Init" section, further # modification prior to any simulation is extremely likely units real atom_style full bond_style hybrid harmonic angle_style hybrid sdk pair_style hybrid lj/sdk/coul/long 9.000000 12.000000 special_bonds lj/coul 0.0 0.0 0.0 } # end init } # SDK # OPTIONAL: # Generate a file ("log.cite.sdk") containing a link to several papers # describing the SDK force field (and its implemention in moltemplate). write_once("log.cite.sdk") { The SDK force field parameters in moltemplate were not taken from the original SDK sources. Instead, they were copied from the files in the EMC software (which also can be used to prepare SDK simulations). So if you use SDK with moltemplate, please cite the EMC paper as well: - P.J. in ‘t Veld and G.C. Rutledge, Macromolecules 2003, 36, 7358 https://doi.org/10.1021/ma0346658 Lipid parameters were taken from: - Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010 http://dx.doi.org/10.1021/jp9107206 Cholesterol parameters were taken from: - MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015 http://dx.doi.org/10.1063/1.4937153 } moltemplate-2.22.4/moltemplate/force_fields/sdk_original_format/000077500000000000000000000000001505070741300251125ustar00rootroot00000000000000moltemplate-2.22.4/moltemplate/force_fields/sdk_original_format/README.txt000066400000000000000000000054461505070741300266210ustar00rootroot00000000000000The files in this directory are used to create the "sdk.lt" file (containing SDK force field parameters for moltemplate). These .PRM files are distributed with "EMC" written by Pieter J. in 't Veld. Conversion from EMC (.PRM) format to moltemplate (.LT) format was done using the "emcprm2lt.py" script written by David Stelter. Here is an example how to use the emcprm2lt.py script: emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=SDK_lipid+chol --units This will generate a file named "sdk.lt" which (in this example) only includes the force field parameters for lipids and cholestrol. Later you can define new molecules in moltemplate using: import "sdk.lt" NewMolecule inherits SDK { write("Data Atoms") {...atom coordinates and types go here...} write("Data Bond List") {...list of bonds goes here...} } This is only part of the SDK force field and is to be used for lipids and cholesterol only. Lipid parameters were taken from: Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010 http://dx.doi.org/10.1021/jp9107206 Cholesterol parameters were taken from: MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015 http://dx.doi.org/10.1063/1.4937153 You can define lipids with any topology built using the following types: Name Structure Charge NC -CH2CH2-N-(CH3)3 +1 NH -CH2CH2-NH3 +1 PH -PO4- -1 PHE -PO4- (PE lipid) -1 GL -CH2CH-CH2- EST1 -CH2CO2- EST2 -H2CO2- CMD2 -HC=CH- (cis) CM -CH2CH2CH2- CT CH3CH2CH2- CT2 CH3CH2- W (H2O)3 This coarse-grainng allows for design of a wide variety of lipids. The following types are defined specifically for cholesterol: Name Structure Location C2T -CH-(CH3)2 Tail CM2 -CH2-CH2- Tail CM2R -CH2-CH2- Ring A CMDB -CH2-C=CH- Ring A/B CMB -CH2-CH-CH- Ring B/C CMR -CH-CH2-CH2- Ring B/C CMR5 -CH2-CH2-CH- Ring D CTB -CH2-CH-CH3- Tail CTBA -C-CH3 Ring A/B CTBB -C-CH3 Ring C/D OAB -CH-OH Ring A See the provided reference for details on the CG cholesterol topology. A 5.0-10.0 timestep is used when using cholesterol. Several limiations, due to missing parameters: -use of cholesterol with type "NH" is not possible. -use of cholesterol with type "PHE" is not possible. ---- Credits: ---- emcprm2lt.py was written by David Stelter EMC was written by Pieter J. in 't Veld SDK was created by Shinoda, DeVane, Klein, J.Phys.Chem.B, Vol. 114, No. 20, 2010 ---- additional citation request ---- Since we borrowed force field parameters from files distributed with EMC, if you use files generated by "emcprm2lt.py", please also cite the EMC paper: P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358 moltemplate-2.22.4/moltemplate/force_fields/sdk_original_format/SDK_lipidONLY.lt000066400000000000000000000357661505070741300300000ustar00rootroot00000000000000# Autogenerated by EMC 2 LT tool v0.2 on 2017-02-27 # # ./emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=harmonic sdk_lipids.prm --name=SDK_lipidONLY # # Adapted from EMC by Pieter J. in 't Veld # Originally written as, FFNAME:SDK STYLE:COARSE VERSION:1.0 on Oct 2014 SDK { write_once("Data Masses") { @atom:CM 42.080400 # CM @atom:CMD2 26.037800 # CMD2 @atom:CT 43.088300 # CT @atom:CT2 29.061500 # CT2 @atom:EST1 58.036600 # EST1 @atom:EST2 58.036600 # EST2 @atom:GL 41.072500 # GL @atom:NC 87.164400 # NC @atom:NH 44.076100 # NH @atom:PH 94.971600 # PH @atom:PHE 94.971600 # PHE @atom:W 54.045600 # W } # end of atom masses # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup ----- replace{ @atom:CM @atom:CM_bCM_aCM_dCM_iCM} replace{ @atom:CMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2} replace{ @atom:CT @atom:CT_bCT_aCT_dCT_iCT} replace{ @atom:CT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2} replace{ @atom:EST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1} replace{ @atom:EST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2} replace{ @atom:GL @atom:GL_bGL_aGL_dGL_iGL} replace{ @atom:NC @atom:NC_bNC_aNC_dNC_iNC} replace{ @atom:NH @atom:NH_bNH_aNH_dNH_iNH} replace{ @atom:PH @atom:PH_bPH_aPH_dPH_iPH} replace{ @atom:PHE @atom:PHE_bPHE_aPHE_dPHE_iPHE} replace{ @atom:W @atom:W_bW_aW_dW_iW} # END EQUIVALENCE write_once("In Settings") { # ----- Non-Bonded interactions ----- pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.420000 4.506000 # CM-CM pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.312000 4.255500 # CM-CMD2 pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CM-CT pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.362000 4.363500 # CM-CT2 pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.403000 # CM-EST1 pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.403000 # CM-EST2 pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # CM-GL pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.400000 5.128000 # CM-NC pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.330000 4.553000 # CM-NH pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.953000 # CM-PH pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.953000 # CM-PHE pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:W_bW_aW_dW_iW lj12_4 0.340000 4.438500 # CM-W pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.232000 4.005000 # CMD2-CMD2 pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.330000 4.295000 # CMD2-CT pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.269000 4.113000 # CMD2-CT2 pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.440000 4.005000 # CMD2-EST1 pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.440000 4.005000 # CMD2-EST2 pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.312000 4.255500 # CMD2-GL pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.350000 4.877500 # CMD2-NC pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.300000 4.302500 # CMD2-NH pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.702500 # CMD2-PH pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.702500 # CMD2-PHE pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:W_bW_aW_dW_iW lj12_4 0.270000 4.188000 # CMD2-W pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.469000 4.585000 # CT-CT pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.383000 4.403000 # CT-CT2 pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CT-EST1 pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CT-EST2 pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CT-GL pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CT-NC pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.340000 4.925000 # CT-NH pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CT-PH pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.320000 4.992500 # CT-PHE pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CT-W pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.312000 4.221000 # CT2-CT2 pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CT2-EST1 pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CT2-EST2 pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.365000 # CT2-GL pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CT2-NC pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.320000 4.410500 # CT2-NH pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CT2-PH pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.280000 4.810500 # CT2-PHE pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CT2-W pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.495000 4.300000 # EST1-EST1 pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST1-EST2 pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST1-GL pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST1-NC pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST1-NH pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST1-PH pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST1-PHE pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST1-W pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST2-EST2 pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST2-GL pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST2-NC pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST2-NH pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST2-PH pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST2-PHE pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST2-W pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # GL-GL pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.650000 4.620000 # GL-NC pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.750000 4.190000 # GL-NH pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.750000 # GL-PH pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.750000 # GL-PHE pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:W_bW_aW_dW_iW lj12_4 0.640000 4.438500 # GL-W pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.700000 5.750000 # NC-NC pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.880000 5.175000 # NC-NH pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.150000 4.200000 # NC-PH pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.150000 4.200000 # NC-PHE pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:W_bW_aW_dW_iW lj12_4 0.900000 4.610000 # NC-W pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:NH_bNH_aNH_dNH_iNH lj9_6 1.100000 4.600000 # NH-NH pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.200000 3.800000 # NH-PH pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.200000 3.800000 # NH-PHE pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:W_bW_aW_dW_iW lj12_4 0.800000 3.950000 # NH-W pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.400000 5.400000 # PH-PH pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 5.000000 # PH-PHE pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PH-W pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 4.600000 # PHE-PHE pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PHE-W pair_coeff @atom:W_bW_aW_dW_iW @atom:W_bW_aW_dW_iW lj12_4 0.895000 4.371000 # W-W } # end of nonbonded parameters write_once("In Settings") { # ----- Bonds ----- bond_coeff @bond:CM-CM harmonic 3.080000 3.640000 bond_coeff @bond:CM-CMD2 harmonic 4.000000 3.030000 bond_coeff @bond:CM-CT harmonic 3.080000 3.650000 bond_coeff @bond:CM-CT2 harmonic 4.500000 3.130000 bond_coeff @bond:CM-EST1 harmonic 2.350000 3.550000 bond_coeff @bond:CM-EST2 harmonic 2.550000 3.610000 bond_coeff @bond:CM-PHE harmonic 6.000000 3.690000 bond_coeff @bond:CM-SO4 harmonic 5.500000 3.630000 bond_coeff @bond:CMD2-CT harmonic 4.000000 3.090000 bond_coeff @bond:CMD2-CT2 harmonic 30.000000 2.540000 bond_coeff @bond:CT-CT harmonic 3.477500 3.710000 bond_coeff @bond:EST1-GL harmonic 15.000000 2.880000 bond_coeff @bond:EST2-GL harmonic 4.200000 3.480000 bond_coeff @bond:GL-PHE harmonic 4.450000 3.520000 bond_coeff @bond:NC-PHE harmonic 2.400000 4.250000 bond_coeff @bond:NH-PHE harmonic 4.700000 3.600000 bond_coeff @bond:PHE1-PHE2 harmonic 1.250000 150.000000 } write_once("Data Bonds By Type") { @bond:CM-CM @atom:*_bCM_a*_d*_i* @atom:*_bCM_a*_d*_i* @bond:CM-CMD2 @atom:*_bCM_a*_d*_i* @atom:*_bCMD2_a*_d*_i* @bond:CM-CT @atom:*_bCM_a*_d*_i* @atom:*_bCT_a*_d*_i* @bond:CM-CT2 @atom:*_bCM_a*_d*_i* @atom:*_bCT2_a*_d*_i* @bond:CM-EST1 @atom:*_bCM_a*_d*_i* @atom:*_bEST1_a*_d*_i* @bond:CM-EST2 @atom:*_bCM_a*_d*_i* @atom:*_bEST2_a*_d*_i* @bond:CM-PHE @atom:*_bCM_a*_d*_i* @atom:*_bPHE_a*_d*_i* @bond:CM-SO4 @atom:*_bCM_a*_d*_i* @atom:*_bSO4_a*_d*_i* @bond:CMD2-CT @atom:*_bCMD2_a*_d*_i* @atom:*_bCT_a*_d*_i* @bond:CMD2-CT2 @atom:*_bCMD2_a*_d*_i* @atom:*_bCT2_a*_d*_i* @bond:CT-CT @atom:*_bCT_a*_d*_i* @atom:*_bCT_a*_d*_i* @bond:EST1-GL @atom:*_bEST1_a*_d*_i* @atom:*_bGL_a*_d*_i* @bond:EST2-GL @atom:*_bEST2_a*_d*_i* @atom:*_bGL_a*_d*_i* @bond:GL-PHE @atom:*_bGL_a*_d*_i* @atom:*_bPHE_a*_d*_i* @bond:NC-PHE @atom:*_bNC_a*_d*_i* @atom:*_bPHE_a*_d*_i* @bond:NH-PHE @atom:*_bNH_a*_d*_i* @atom:*_bPHE_a*_d*_i* @bond:PHE1-PHE2 @atom:*_bPHE1_a*_d*_i* @atom:*_bPHE2_a*_d*_i* } # end of bonds write_once("In Settings") { # ----- Angles ----- angle_coeff @angle:CM-CM-CM harmonic 1.190000 173.000000 angle_coeff @angle:CM-CM-CMD2 harmonic 1.900000 161.000000 angle_coeff @angle:CM-CM-CT harmonic 1.190000 175.000000 angle_coeff @angle:CM-CM-CT2 harmonic 1.600000 172.000000 angle_coeff @angle:CM-CM-EST1 harmonic 1.000000 178.000000 angle_coeff @angle:CM-CM-EST2 harmonic 1.000000 178.000000 angle_coeff @angle:CM-CM-PHE harmonic 1.100000 178.000000 angle_coeff @angle:CM-CMD2-CM harmonic 6.000000 110.000000 angle_coeff @angle:CM-EST1-GL harmonic 0.800000 168.000000 angle_coeff @angle:CM-EST2-GL harmonic 0.800000 172.000000 angle_coeff @angle:CM-PHE-NC harmonic 3.300000 112.000000 angle_coeff @angle:CT-CM-CT harmonic 1.093000 175.500000 angle_coeff @angle:CT-CM-CT2 harmonic 1.600000 172.000000 angle_coeff @angle:CT-CMD2-CT harmonic 7.700000 116.000000 angle_coeff @angle:CT2-CM-CT2 harmonic 1.700000 173.000000 angle_coeff @angle:CT2-CMD2-CT2 harmonic 12.000000 110.000000 angle_coeff @angle:EST1-GL-EST2 harmonic 1.000000 95.000000 angle_coeff @angle:EST1-GL-PHE harmonic 1.400000 124.000000 angle_coeff @angle:EST2-GL-PHE harmonic 2.000000 138.000000 angle_coeff @angle:GL-PHE-NC harmonic 3.100000 112.000000 angle_coeff @angle:GL-PHE-NH harmonic 4.000000 102.000000 } write_once("Data Angles By Type") { @angle:CM-CM-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @angle:CM-CM-CMD2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* @angle:CM-CM-CT @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* @angle:CM-CM-CT2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* @angle:CM-CM-EST1 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* @angle:CM-CM-EST2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* @angle:CM-CM-PHE @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* @angle:CM-CMD2-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCM_d*_i* @angle:CM-EST1-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @angle:CM-EST2-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* @angle:CM-PHE-NC @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* @angle:CT-CM-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* @angle:CT-CM-CT2 @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* @angle:CT-CMD2-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT_d*_i* @angle:CT2-CM-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* @angle:CT2-CMD2-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT2_d*_i* @angle:EST1-GL-EST2 @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aEST2_d*_i* @angle:EST1-GL-PHE @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @angle:EST2-GL-PHE @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @angle:GL-PHE-NC @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* @angle:GL-PHE-NH @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNH_d*_i* } # end of angles write_once("In Init") { # Warning: This is a very generic "In Init" section, further # modification prior to any simulation is extremely likely units real atom_style full bond_style hybrid harmonic angle_style hybrid harmonic pair_style hybrid lj/sdk/coul/long 9.000000 12.000000 special_bonds lj/coul 0.0 0.0 0.0 } # end init } # SDK moltemplate-2.22.4/moltemplate/force_fields/sdk_original_format/sdk_cholesterol.prm000066400000000000000000000110511505070741300310140ustar00rootroot00000000000000# # SDK interaction parameters using sdk.92172.tmp # converted on Feb 28, 2017 by David Stelter # to be used in conjuction with EMC v9.3.7 or higher # # Force field definition ITEM DEFINE FFNAME SDK FFTYPE COARSE VERSION 1.0 CREATED Feb 2017 LENGTH ANGSTROM ENERGY KCAL/MOL DENSITY G/CC MIX NONE NBONDED 1 INNER 9 CUTOFF 12 PAIR14 OFF ANGLE WARN TORSION IGNORE ITEM END # Literature references ITEM REFERENCES # year volume page journal 2015 143 243144 J. Phys. Chem. B ITEM END # Masses ITEM MASS # type mass ncons charge C2T 43.09 0 0 CM2 28.05 0 0 CM2R 28.05 0 0 CMDB 39.06 0 0 CMB 40.06 0 0 CMR 41.07 0 0 CMR5 41.07 0 0 CTB 42.08 0 0 CTBA 27.05 0 0 CTBB 27.05 0 0 OAB 30.03 0 0 ITEM END # Typing equivalences ITEM EQUIVALENCE # type pair bond angle torsion improper C2T C2T C2T C2T C2T C2T CM2 CM2 CM2 CM2 CM2 CM2 CM2R CM2R CM2R CM2R CM2R CM2R CMDB CMDB CMDB CMDB CMDB CMDB CMB CMB CMB CMB CMB CMB CMR CMR CMR CMR CMR CMR CMR5 CMR5 CMR5 CMR5 CMR5 CMR5 CTB CTB CTB CTB CTB CTB CTBA CTBA CTBA CTBA CTBA CTBA CTBB CTBB CTBB CTBB CTBB CTBB OAB OAB OAB OAB OAB OAB ITEM END # Nonbonded parameters ITEM NONBOND # type1 type2 sigma epsilon m n C2T NC 5.1675 0.42 9 6 CMR5 CT 4.5455 0.444 9 6 C2T CTBA 4.7677 0.252 9 6 CT CTB 4.585 0.469 9 6 C2T CMR 4.7714 0.331 9 6 CT CTBA 4.403 0.383 9 6 C2T CTBB 4.7677 0.252 9 6 CT CTBB 4.403 0.383 9 6 C2T GL 4.5455 0.444 9 6 CT OAB 4.033 0.437 9 6 C2T CM2R 4.6101 0.254 9 6 CT2 CTB 4.403 0.383 9 6 C2T CMD2 4.295 0.33 9 6 CT2 CTBA 4.221 0.312 9 6 C2T CMR5 4.7714 0.331 9 6 CT2 CTBB 4.221 0.312 9 6 C2T W 4.478 0.36 12 4 CT2 OAB 3.9505 0.415 9 6 C2T C2T 4.8115 0.4 9 6 CTB CTB 5.0155 0.269 9 6 C2T OAB 4.033 0.437 9 6 CTB EST1 4.4425 0.47 9 6 C2T PH 4.9925 0.32 9 6 CTB EST2 4.4425 0.47 9 6 C2T CMDB 4.8941 0.354 9 6 CTB NC 5.1675 0.42 9 6 C2T CT2 4.5272 0.297 9 6 CTB CTBA 4.4648 0.265 9 6 C2T CM2 4.588 0.291 9 6 CTB CTBB 4.4648 0.265 9 6 C2T CM 4.5455 0.391 9 6 CTB GL 4.5455 0.444 9 6 C2T CT 4.8601 0.409 9 6 CTB W 4.478 0.36 12 4 C2T CTB 4.9109 0.283 9 6 CTB OAB 4.033 0.437 9 6 C2T CMB 4.6564 0.31 9 6 CTB PH 4.9925 0.32 9 6 C2T EST1 4.4425 0.47 9 6 CTBA NC 4.9855 0.32 9 6 C2T EST2 4.4425 0.47 9 6 CTBA EST1 4.2605 0.39 9 6 CM CMR 4.506 0.42 9 6 CTBA EST2 4.2605 0.39 9 6 CM CM2R 4.4342 0.39 9 6 CTBA W 4.296 0.29 12 4 CM CMR5 4.506 0.42 9 6 CTBA GL 4.3635 0.362 9 6 CM OAB 4.093 0.561 9 6 CTBA CTBA 4.461 0.265 9 6 CM CMDB 4.379 0.362 9 6 CTBA CTBB 4.461 0.265 9 6 CM CM2 4.4619 0.336 9 6 CTBA PH 4.8105 0.28 9 6 CM CTB 4.5455 0.444 9 6 CTBA OAB 3.84 0.38 9 6 CM CMB 4.506 0.42 9 6 CTBB W 4.296 0.29 12 4 CM CTBA 4.3635 0.362 9 6 CTBB NC 4.9855 0.32 9 6 CM CTBB 4.3635 0.362 9 6 CTBB GL 4.3635 0.362 9 6 CM2 PH 4.9368 0.248 9 6 CTBB EST1 4.2605 0.39 9 6 CM2 OAB 4.0669 0.413 9 6 CTBB EST2 4.2605 0.39 9 6 CM2 CM2R 4.4403 0.237 9 6 CTBB PH 4.8105 0.28 9 6 CM2 CMD2 4.2313 0.248 9 6 CTBB OAB 3.84 0.38 9 6 CM2 CMR5 4.4846 0.333 9 6 CTBB CTBB 4.461 0.265 9 6 CM2 CT2 4.3199 0.228 9 6 EST1 OAB 3.99 1.1 9 6 CM2 CM2 4.461 0.265 9 6 EST2 OAB 3.99 1.1 9 6 CM2 CMDB 4.3697 0.267 9 6 GL OAB 4.093 0.669 9 6 CM2 CT 4.4546 0.301 9 6 NC OAB 3.9319 0.637 9 6 CM2 CTB 4.5246 0.353 9 6 OAB W 4.0255 1.026 9 6 CM2 CMB 4.4846 0.333 9 6 OAB PH 3.6166 0.928 9 6 CM2 NC 5.1138 0.306 9 6 OAB OAB 3.68 0.58 9 6 CM2 EST1 4.3805 0.366 9 6 CM2 EST2 4.3805 0.366 9 6 ITEM END # Bond parameters ITEM BOND # type1 type2 k l0 C2T CM2 55 2.5 CM2 CTB 42.5 2.9 CM2R CTBA 45 2.4 CM2R OAB 50 2.6 CMB CMDB 75 3.5 CMB CMR5 50 3.0 CMB CTBA 35 3.4 CMB CTBB 50 3.0 CMDB CTBA 40 2.5 CMDB OAB 55 3.1 CMR5 CTBB 60 2.3 CMR CTBA 50 3.0 CMR CTBB 55 2.5 CTB CTBB 22.5 3.4 CMR5 CTB 35 3.1 ITEM END # Angle parameters ITEM ANGLE # type1 type2 type3 k theta0 type C2T CM2 CTB 8 160.0 sdk CM2 CTB CTBB 4 130.0 sdk CM2R CTBA CMB 40 112.5 harmonic CM2R CTBA CMDB 22.5 75.9 harmonic CM2R CTBA CMR 35 98.7 harmonic CM2R OAB CMDB 40 63.9 harmonic CMB CMDB CTBA 45 68.6 harmonic CMB CMDB OAB 65 146.6 harmonic CMB CMR5 CTBB 35 67.8 harmonic CMB CTBA CMDB 25 68.9 harmonic CMB CTBA CMR 75 47.8 harmonic CMB CTBB CMR5 25 68.2 harmonic CMB CTBB CMR 50 56.3 harmonic CMB CTBB CTB 35 120.7 sdk CMDB CMB CMR5 150 175.6 harmonic CMDB CMB CTBA 62.5 42.5 harmonic CMDB CMB CTBB 25 134.2 harmonic CMDB CTBA CMR 50 108.6 harmonic CMR5 CNB CTBA 15 135.8 harmonic CMR5 CMB CTBB 45 44.0 harmonic CMR5 CTBB CTB 20 62.7 harmonic CMR CTBB CMR5 75 107.0 harmonic CMR CTBB CTB 37.5 110.1 sdk CTBA CM2R OAB 25 107.4 harmonic CTBA CMB CTBB 20 92.2 harmonic CTBA CMDB OAB 20 91.8 harmonic CTBA CMR CTBB 15 115.0 harmonic CMB CMR5 CTB 88 131.7 harmonic CTBB CMR5 CTB 20 77.4 harmonic CM2 CTB CMR5 20 118.0 sdk CMR5 CTB CTBB 62.5 39.7 harmonic ITEM END moltemplate-2.22.4/moltemplate/force_fields/sdk_original_format/sdk_lipids.prm000066400000000000000000000073701505070741300277660ustar00rootroot00000000000000# # SDK interaction parameters using sdk.92172.tmp # converted by sdk.pl v1.0, August 31, 2014 by Pieter J. in 't Veld # to be used in conjuction with EMC v9.3.7 or higher # # Force field definition ITEM DEFINE FFNAME SDK FFTYPE COARSE VERSION 1.0 CREATED Oct 2014 LENGTH ANGSTROM ENERGY KCAL/MOL DENSITY G/CC MIX NONE NBONDED 1 INNER 9 CUTOFF 12 PAIR14 OFF ANGLE WARN TORSION IGNORE ITEM END # Literature references ITEM REFERENCES # year volume page journal 2010 114 6836 [4] J. Phys. Chem. B ITEM END # Masses ITEM MASS # type mass ncons charge cite comment CM 42.0804 2 0 1 >CCC< CMD2 26.0378 2 0 4 >\C=C/< CT 43.0883 1 0 1 CCC< CT2 29.0615 1 0 1 CC< EST1 58.0366 2 0 4 >CC(=O)O< EST2 58.0366 2 0 4 >CC(=O)O< GL 41.0725 3 0 4 >CCCCN(C)(C)C NH 44.0761 1 1 4 >CCN PH 94.9716 2 -1 4 >OP(O)(O)O< PHE 94.9716 2 -1 4 >OP(O)(O)O< W 54.0456 0 0 1 O.O.O ITEM END # Typing equivalences ITEM EQUIVALENCE # type pair bond angle torsion improper CM CM CM CM CM CM CMD2 CMD2 CMD2 CMD2 CMD2 CMD2 CT CT CT CT CT CT CT2 CT2 CT2 CT2 CT2 CT2 EST1 EST1 EST1 EST1 EST1 EST1 EST2 EST2 EST2 EST2 EST2 EST2 GL GL GL GL GL GL NC NC NC NC NC NC NH NH NH NH NH NH PH PH PH PH PH PH PHE PHE PHE PHE PHE PHE W W W W W W ITEM END # Nonbonded parameters ITEM NONBOND # type1 type2 sigma epsilon m n CM CM 4.506 0.42 9 6 CM CMD2 4.2555 0.312 9 6 CM CT 4.5455 0.444 9 6 CM CT2 4.3635 0.362 9 6 CM EST1 4.403 0.47 9 6 CM EST2 4.403 0.47 9 6 CM GL 4.506 0.42 9 6 CM NC 5.128 0.4 9 6 CM NH 4.553 0.33 9 6 CM PH 4.953 0.3 9 6 CM PHE 4.953 0.3 9 6 CM W 4.4385 0.34 12 4 CMD2 CMD2 4.005 0.232 9 6 CMD2 CT 4.295 0.33 9 6 CMD2 CT2 4.113 0.269 9 6 CMD2 EST1 4.005 0.44 9 6 CMD2 EST2 4.005 0.44 9 6 CMD2 GL 4.2555 0.312 9 6 CMD2 NC 4.8775 0.35 9 6 CMD2 NH 4.3025 0.3 9 6 CMD2 PH 4.7025 0.3 9 6 CMD2 PHE 4.7025 0.3 9 6 CMD2 W 4.188 0.27 12 4 CT CT 4.585 0.469 9 6 CT CT2 4.403 0.383 9 6 CT EST1 4.4425 0.47 9 6 CT EST2 4.4425 0.47 9 6 CT GL 4.5455 0.444 9 6 CT NC 5.1675 0.42 9 6 CT NH 4.925 0.34 9 6 CT PH 4.9925 0.32 9 6 CT PHE 4.9925 0.32 9 6 CT W 4.478 0.36 12 4 CT2 CT2 4.221 0.312 9 6 CT2 EST1 4.2605 0.39 9 6 CT2 EST2 4.2605 0.39 9 6 CT2 GL 4.365 0.362 9 6 CT2 NC 4.9855 0.32 9 6 CT2 NH 4.4105 0.32 9 6 CT2 PH 4.8105 0.28 9 6 CT2 PHE 4.8105 0.28 9 6 CT2 W 4.296 0.29 12 4 EST1 EST1 4.3 0.495 9 6 EST1 EST2 4.3 0.495 9 6 EST1 GL 4.403 0.47 9 6 EST1 NC 4.475 0.75 9 6 EST1 NH 4.11 0.85 9 6 EST1 PH 4.55 0.5 9 6 EST1 PHE 4.55 0.5 9 6 EST1 W 4.29 0.82 12 4 EST2 EST2 4.3 0.495 9 6 EST2 GL 4.403 0.47 9 6 EST2 NC 4.475 0.75 9 6 EST2 NH 4.11 0.85 9 6 EST2 PH 4.55 0.5 9 6 EST2 PHE 4.55 0.5 9 6 EST2 W 4.29 0.82 12 4 GL GL 4.506 0.42 9 6 GL NC 4.62 0.65 9 6 GL NH 4.19 0.75 9 6 GL PH 4.75 0.3 9 6 GL PHE 4.75 0.3 9 6 GL W 4.4385 0.64 12 4 NC NC 5.75 0.7 9 6 NC NH 5.175 0.88 9 6 NC PH 4.2 1.15 9 6 NC PHE 4.2 1.15 9 6 NC W 4.61 0.9 12 4 NH NH 4.6 1.1 9 6 NH PH 3.8 1.2 9 6 NH PHE 3.8 1.2 9 6 NH W 3.95 0.8 12 4 PH PH 5.4 1.4 9 6 PH PHE 5 1.4 9 6 PH W 4.03 1 12 4 PHE PHE 4.6 1.4 9 6 PHE W 4.03 1 12 4 W W 4.371 0.895 12 4 ITEM END # Bond parameters ITEM BOND # type1 type2 k l0 CM CM 6.16 3.64 CM CMD2 8 3.03 CM CT 6.16 3.65 CM CT2 9 3.13 CM EST1 4.7 3.55 CM EST2 5.1 3.61 CM PHE 12 3.69 CM SO4 11 3.63 CMD2 CT 8 3.09 CMD2 CT2 60 2.54 CT CT 6.955 3.71 EST1 GL 30 2.88 EST2 GL 8.4 3.48 GL PHE 8.9 3.52 NC PHE 4.8 4.25 NH PHE 9.4 3.6 PHE1 PHE2 2.5 150 ITEM END # Angle parameters ITEM ANGLE # type1 type2 type3 k theta0 CM CM CM 1.19 173 CM CM CMD2 1.9 161 CM CM CT 1.19 175 CM CM CT2 1.6 172 CM CM EST1 1 178 CM CM EST2 1 178 CM CM PHE 1.1 178 CM CMD2 CM 6 110 CM EST1 GL 0.8 168 CM EST2 GL 0.8 172 CM PHE NC 3.3 112 CT CM CT 1.093 175.5 CT CM CT2 1.6 172 CT CMD2 CT 7.7 116 CT2 CM CT2 1.7 173 CT2 CMD2 CT2 12 110 EST1 GL EST2 1 95 EST1 GL PHE 1.4 124 EST2 GL PHE 2 138 GL PHE NC 3.1 112 GL PHE NH 4 102 ITEM END moltemplate-2.22.4/moltemplate/force_fields/spc_oplsaa.lt000066400000000000000000000061141505070741300235640ustar00rootroot00000000000000# file "spc_oplsaa2024.lt" # # H1 H2 # \ / # O # # This is the version of the SPC water model suitable for use in a simulation # using the OPLSAA force field (as implemented in the "oplsaa2024.lt" file). # # Note: This is not the same as the SPC/E water model. # # Both water models (SPC and SPC/E) are described in this paper: # Berendsen, Grigera, Straatsma, J Phys Chem, 91, 6269-6271 (1987) # # Note: This file was intended for use in a simulation that uses the OPLSAA # force field. This is different from the other water models included with # moltemplate (eg. "spce.lt", "tip3p_2004.lt"). Those files explicitly include # the the force-field parameters and bond geometry in the file itself. This # makes it easier to use those files in simulations that use other force fields. # However that kind of information was omitted from this file. Instead the # force field parameters and bond geometry are defined in the "oplsaa2024.lt" file. import "oplsaa2024.lt" # <-- defines OPLSAA, @atom:9991 and @atom:9990 SPC inherits OPLSAA { # Atom types from "oplsa.lt" # @atom:9991 <--> "spcO | SPC water O" # @atom:9990 <--> "spcH | SPC water H" write("Data Atoms") { $atom:o $mol:. @atom:9991 -0.82 0.0000000 0.00000 0.000000 $atom:h1 $mol:. @atom:9990 0.41 0.8164904 0.00000 0.5773590 $atom:h2 $mol:. @atom:9990 0.41 -0.8164904 0.00000 0.5773590 } write("Data Bond List") { $bond:oh1 $atom:o $atom:h1 $bond:oh2 $atom:o $atom:h2 } write_once("In Settings") { # Define a group for the spc water molecules. (We will use "spc" below.) group spc type @atom:9991 @atom:9990 # Constrain the angles and distances in spc water: # (See "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeSPC spc shake 0.0001 10 100 b @bond:spcO_spcH a @angle:spcH_spcO_spcH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeSPC # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) # Note: Bonds of type "@bond:spcO_spcH" # and Angles of type "@angle:spcH_spcO_spcH" # ...are defined in the "oplsaa2024.lt" file. These codes are used to lookup the # OH bond length (1.0 Angstroms) and HOH angle (109.47°) used in SPC water. # (Also see "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) } } # end of definition of the "SPC" water molecule type write_once("WARNING_PLEASE_USE_spc_oplsaa2024.lt_INSTEAD.TXT") { Both the "spce_oplsaa.lt" and "oplsaa.lt" files are being deprecated and will be removed soon. So in the future, please use "import spc_oplsaa2024.lt" and "import oplsaa2024.lt" (instead of "import spc_oplsaa.lt" and "import oplsaa.lt") in all of your .lt files. Why? All future versions of the OPLSAA force field will be given unique file names (eg "oplsaa2008.lt", "oplsaa2024.lt"). This will protect users from future changes in the @atom type numbers (which vary according to the version). This affects the SPC molecule type too, since this version uses OPLSAA. } moltemplate-2.22.4/moltemplate/force_fields/spc_oplsaa2008.lt000066400000000000000000000052471505070741300241040ustar00rootroot00000000000000# file "spc_oplsaa2008.lt" # # H1 H2 # \ / # O # # This is the version of the SPC water model suitable for use in a simulation # using the OPLSAA force field (as implemented in the "oplsaa2008.lt" file). # # Note: This is not the same as the SPC/E water model. # # Both water models (SPC and SPC/E) are described in this paper: # Berendsen, Grigera, Straatsma, J Phys Chem, 91, 6269-6271 (1987) # # Note: This file was intended for use in a simulation that uses the OPLSAA # force field. This is different from the other water models included with # moltemplate (eg. "spce.lt", "tip3p_2004.lt"). Those files explicitly include # the the force-field parameters and bond geometry in the file itself. This # makes it easier to use those files in simulations that use other force fields. # However that kind of information was omitted from this file. Instead the # force field parameters and bond geometry are defined in the "oplsaa2008.lt" file. import "oplsaa2008.lt" # <-- defines OPLSAA, @atom:76 and @atom:77 SPC_oplsaa inherits OPLSAA { # Atom types from "oplsa.lt" # @atom:76 <--> "SPC Water O" # @atom:77 <--> "SPC Water H" write("Data Atoms") { $atom:O $mol:. @atom:76 -0.82 0.0000000 0.00000 0.000000 $atom:H1 $mol:. @atom:77 0.41 0.8164904 0.00000 0.5773590 $atom:H2 $mol:. @atom:77 0.41 -0.8164904 0.00000 0.5773590 } write("Data Bond List") { $bond:OH1 $atom:O $atom:H1 $bond:OH2 $atom:O $atom:H2 } write_once("In Settings") { # Define a group for the spc water molecules. (We will use "spc" below.) group spc type @atom:76 @atom:77 # Constrain the angles and distances in spc water: # (See "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeSPC spc shake 0.0001 10 100 b @bond:042_043 a @angle:043_042_043 # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeSPC # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) # Note: Bonds of type "@bond:042_043" # and Angles of type "@angle:043_042_043" # ...are defined in the "oplsaa2008.lt" file. These codes are used to lookup the # OH bond length (1.0 Angstroms) and HOH angle (109.47°) used in SPC water. # (Also see "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) # ------- Remember to put this command in your LAMMPS input script! ------- # # include system.in.constraints # # ...AFTER minimization and after all integration fixes. # ------------------------------------------------------------------------- } } # end of definition of the "SPC" water molecule type moltemplate-2.22.4/moltemplate/force_fields/spc_oplsaa2024.lt000066400000000000000000000046721505070741300241030ustar00rootroot00000000000000# file "spc_oplsaa2024.lt" # # H1 H2 # \ / # O # # This is the version of the SPC water model suitable for use in a simulation # using the OPLSAA force field (as implemented in the "oplsaa2024.lt" file). # # Note: This is not the same as the SPC/E water model. # # Both water models (SPC and SPC/E) are described in this paper: # Berendsen, Grigera, Straatsma, J Phys Chem, 91, 6269-6271 (1987) # # Note: This file was intended for use in a simulation that uses the OPLSAA # force field. This is different from the other water models included with # moltemplate (eg. "spce.lt", "tip3p_2004.lt"). Those files explicitly include # the the force-field parameters and bond geometry in the file itself. This # makes it easier to use those files in simulations that use other force fields. # However that kind of information was omitted from this file. Instead the # force field parameters and bond geometry are defined in the "oplsaa2024.lt" file. import "oplsaa2024.lt" # <-- defines OPLSAA, @atom:9991 and @atom:9990 SPC inherits OPLSAA { # Atom types from "oplsa.lt" # @atom:9991 <--> "spcO | SPC water O" # @atom:9990 <--> "spcH | SPC water H" write("Data Atoms") { $atom:o $mol:. @atom:9991 -0.82 0.0000000 0.00000 0.000000 $atom:h1 $mol:. @atom:9990 0.41 0.8164904 0.00000 0.5773590 $atom:h2 $mol:. @atom:9990 0.41 -0.8164904 0.00000 0.5773590 } write("Data Bond List") { $bond:oh1 $atom:o $atom:h1 $bond:oh2 $atom:o $atom:h2 } write_once("In Settings") { # Define a group for the spc water molecules. (We will use "spc" below.) group spc type @atom:9991 @atom:9990 # Constrain the angles and distances in spc water: # (See "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeSPC spc shake 0.0001 10 100 b @bond:spcO_spcH a @angle:spcH_spcO_spcH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeSPC # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) # Note: Bonds of type "@bond:spcO_spcH" # and Angles of type "@angle:spcH_spcO_spcH" # ...are defined in the "oplsaa2024.lt" file. These codes are used to lookup the # OH bond length (1.0 Angstroms) and HOH angle (109.47°) used in SPC water. # (Also see "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) } } # end of definition of the "SPC" water molecule type moltemplate-2.22.4/moltemplate/force_fields/spce.lt000066400000000000000000000030471505070741300223740ustar00rootroot00000000000000# file "spce.lt" # # H1 H2 # \ / # O # # This is a version of the SPC/E water model. SPCE { write("Data Atoms") { $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 } write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } write("Data Bonds") { $bond:OH1 @bond:OH $atom:O $atom:H1 $bond:OH2 @bond:OH $atom:O $atom:H2 } write("Data Angles") { $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 } write_once("In Settings") { bond_coeff @bond:OH 600.0 1.0 angle_coeff @angle:HOH 75.0 109.47 pair_coeff @atom:O @atom:O 0.1553 3.166 pair_coeff @atom:H @atom:H 0.0 0.0 # You can also define fixes and groups here as well: group spce type @atom:O @atom:H fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeSPCE # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Init") { # -- Default styles (for solo "SPCE" water) -- units real atom_style full pair_style lj/charmm/coul/long 9.0 10.0 10.0 bond_style harmonic angle_style harmonic kspace_style pppm 0.0001 #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # end of definition of "SPCE" water molecule type moltemplate-2.22.4/moltemplate/force_fields/spce_amber.lt000066400000000000000000000033021505070741300235340ustar00rootroot00000000000000# file "spce_amber.lt" # # H1 H2 # \ / # O # This is a version of the "spce.lt" file (describing the SPC/E water molecule) # which is compatible with the AMBER force field (eg "gaff.lt" and "gaff2.lt"). SPCE { write("Data Atoms") { $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 } write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } write("Data Bonds") { $bond:OH1 @bond:OH $atom:O $atom:H1 $bond:OH2 @bond:OH $atom:O $atom:H2 } write("Data Angles") { $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 } write_once("In Settings") { bond_coeff @bond:OH 600.0 1.0 angle_coeff @angle:HOH 75.0 109.47 pair_coeff @atom:O @atom:O 0.1553 3.166 pair_coeff @atom:H @atom:H 0.0 0.0 # You can also define fixes and groups here as well: group spce type @atom:O @atom:H fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeSPCE # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Settings") { } write_once("In Init") { # -- Default styles (for solo "SPCE" water) -- units real atom_style full pair_style lj/charmm/coul/long 9.0 10.0 10.0 bond_style harmonic angle_style harmonic kspace_style pppm 0.0001 #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # end of definition of "SPCE" water molecule type moltemplate-2.22.4/moltemplate/force_fields/spce_dreiding.lt000066400000000000000000000066341505070741300242460ustar00rootroot00000000000000############################################################################ ############################################################################ # This is an implementation of the SPC/E water model which is comptabile # with the pair_style used in the DREIDING force field. This version uses # a pair_style which matches the pair_style used by "dreiding.lt". # The DREIDING force field (as implemented by moltemplate) uses a hybrid # pair_style which combines hbond/dreiding/lj with a Lennard Jones interaction # using an abrupt cutoff (instead of a smooth gradual truncation function). # # !!!! THE SPC/E MODEL DOES NOT USE DREIDING STYLE ATOM TYPES OR H-BONDS !!!! # # When using the DREIDING force field, atoms that can participate # in hydrogen bonding should be explicitly labelled as hydrogen # donors or acceptors (by choosing an @atom type name from the # "dreiding.lt" file that ends in "_d" or "_a". For details, see: # https://github.com/jewettaij/moltemplate/blob/master/doc/DREIDING_Label_Manual.pdf # When these atom types are selected, special DREIDING-specific # attractive interactions between donor and acceptor atoms are applied. # However, traditional water models, like SPC, SPC/E, TIP3P, do not # use these kinds of attractive interactions. # So, if the molecule(s) you are mixing with water contain hydrogen # donors or accepters, you might want to avoid using this water model. (I am # not a DREIDING expert. This is just my opinion. Feel free to enlighten me.) # This file has not been tested, so please use with caution # and report any problems you find. -Andrew 2021-4-26 ############################################################################ ############################################################################ ############################################################################ # file "spce_dreiding.lt" # # H1 H2 # \ / # O SPCE { write("Data Atoms") { $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 } write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } write("Data Bonds") { $bond:OH1 @bond:OH $atom:O $atom:H1 $bond:OH2 @bond:OH $atom:O $atom:H2 } write("Data Angles") { $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 } write_once("In Settings") { bond_coeff @bond:OH 600.0 1.0 angle_coeff @angle:HOH 75.0 109.47 pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 0.0 # You can also define fixes and groups here as well: group spce type @atom:O @atom:H fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeSPCE # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Init") { # -- Default styles (for solo "SPCE" water) -- units real atom_style full pair_style hybrid/overlay lj/cut/coul/long 10.0 hbond/dreiding/lj 4 6 6.5 90 bond_style harmonic angle_style harmonic kspace_style pppm 0.0001 #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # end of definition of "SPCE" water molecule type moltemplate-2.22.4/moltemplate/force_fields/spce_hybrid.lt000066400000000000000000000046251505070741300237400ustar00rootroot00000000000000# file "spce.lt" # # h1 h2 # \ / # o ######################################################### # "_hybrid.lt" versions: # LAMMPS offers a wide variety of force-field styles (eg., harmonic bonds, morse # bonds, Lennard Jones interactions, short-range/long-range electrostatics...) # The water molecule defined here might use a different pair_style than # the other molecules in your system. The "hybrid" versions of these files # (ending in "_hybrid.lt") use "hybrid" force-field styles which allows you # to simulate these molecules combined with other molecules which use # incompatible force-field styles. (Note: They must use "hybrid" styles as well) ######################################################### SPCE { # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { $atom:o $mol:w @atom:O -0.8476 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:H 0.4238 0.8164904 0.00000 0.5773590 $atom:h2 $mol:w @atom:H 0.4238 -0.8164904 0.00000 0.5773590 } write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } write("Data Bonds") { $bond:oh1 @bond:OH $atom:o $atom:h1 $bond:oh2 @bond:OH $atom:o $atom:h1 } write("Data Angles") { $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2 } write_once("In Settings") { bond_coeff @bond:OH harmonic 600.0 1.0 angle_coeff @angle:HOH harmonic 75.0 109.47 pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 0.0 # You can also define fixes and groups here as well: group spce type @atom:O @atom:H fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeSPCE # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Init") { # -- Default styles (for solo "SPCE" water) -- units real atom_style full # (Hybrid force fields were not necessary but are used for portability.) pair_style hybrid lj/charmm/coul/long 9.0 10.0 bond_style hybrid harmonic angle_style hybrid harmonic kspace_style pppm 0.0001 #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # end of definition of "SPCE" water molecule type moltemplate-2.22.4/moltemplate/force_fields/spce_ice_rect16.lt000066400000000000000000000125531505070741300244020ustar00rootroot00000000000000# This ice (1h) unit cell is rectangular and contains 16 water molecules. # (Coordinates and cell dimensions converted were from a PDB file.) # The dimensions of the unit cell (in Angstroms) are: 9.043 7.832 7.361 import "spce.lt" # <-- define the "SPCE" molecule SpceIceRect16 { # Create a 3-dimensional array of 16 water molecules wat = new SPCE[4][2][2] # Array indices will be correlated with position [xindex][yindex][zindex] # You can overwrite coordinates of atoms after they were created this way: # (Order is not important) # atom-ID molecule-ID atomType charge newX newY newZ write("Data Atoms") { $atom:wat[0][0][0]/o $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 $atom:wat[0][0][0]/h1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.322 2.144 1.970 $atom:wat[0][0][0]/h2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 3.545 1.970 $atom:wat[1][0][0]/o $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 $atom:wat[1][0][0]/h1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.711 $atom:wat[1][0][0]/h2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.371 1.711 $atom:wat[2][0][0]/o $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 $atom:wat[2][0][0]/h1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 $atom:wat[2][0][0]/h2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 2.611 3.291 $atom:wat[3][0][0]/o $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 $atom:wat[3][0][0]/h1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 $atom:wat[3][0][0]/h2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 1.305 0.390 $atom:wat[0][1][0]/o $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 $atom:wat[0][1][0]/h1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.940 5.688 1.711 $atom:wat[0][1][0]/h2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 5.221 0.390 $atom:wat[1][1][0]/o $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 $atom:wat[1][1][0]/h1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 4.200 6.059 1.970 $atom:wat[1][1][0]/h2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 $atom:wat[2][1][0]/o $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 $atom:wat[2][1][0]/h1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 $atom:wat[2][1][0]/h2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 4.287 1.711 $atom:wat[3][1][0]/o $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 $atom:wat[3][1][0]/h1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 $atom:wat[3][1][0]/h2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 $atom:wat[0][0][1]/o $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 $atom:wat[0][0][1]/h1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.144 5.391 $atom:wat[0][0][1]/h2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 2.611 4.070 $atom:wat[1][0][1]/o $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 $atom:wat[1][0][1]/h1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.651 $atom:wat[1][0][1]/h2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.972 $atom:wat[2][0][1]/o $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 $atom:wat[2][0][1]/h1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 $atom:wat[2][0][1]/h2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 3.545 5.391 $atom:wat[3][0][1]/o $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 $atom:wat[3][0][1]/h1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 $atom:wat[3][0][1]/h2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 0.371 5.651 $atom:wat[0][1][1]/o $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 $atom:wat[0][1][1]/h1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 0.322 5.688 5.651 $atom:wat[0][1][1]/h2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 4.287 5.651 $atom:wat[1][1][1]/o $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 $atom:wat[1][1][1]/h1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 2.582 6.059 5.391 $atom:wat[1][1][1]/h2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 $atom:wat[2][1][1]/o $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 $atom:wat[2][1][1]/h1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 $atom:wat[2][1][1]/h2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 5.221 6.972 $atom:wat[3][1][1]/o $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 $atom:wat[3][1][1]/h1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 $atom:wat[3][1][1]/h2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 } } # SpceIceRect16 # Credit goes to Martin Chaplin. # These coordinates were orignally downloaded from Martin Chaplin's # website: http://www.btinternet.com/~martin.chaplin/ice1h.html # ... and then they were stretched independently in the xy and z # directions in order to match the lattice parameters measured by # Rottger et al., # "Lattice constants and thermal expansion of H2O and D2O ice Ih" # between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 # I am using the lattice constants measured at temperature 265K # (and pressure=100Torr). moltemplate-2.22.4/moltemplate/force_fields/spce_ice_rect32.lt000066400000000000000000000225731505070741300244030ustar00rootroot00000000000000# This ice (1h) unit cell is rectangular and contains 32 water molecules. # (Coordinates and cell dimensions converted were from a PDB file.) # The dimensions of the unit cell (in Angstroms) are: 9.043 15.663 7.361 import "spce.lt" # <-- define the "SPCE" molecule SpceIceRect32 { # Create a 3-dimensional array of 32 water molecules wat = new SPCE[4][4][2] # Array indices will be correlated with position [xindex][yindex][zindex] # You can overwrite coordinates of atoms after they were created this way: # (Order is not important) # atom-ID molecule-ID atomType charge newX newY newZ write("Data Atoms") { $atom:wat[0][0][0]/o $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 $atom:wat[0][0][0]/h1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.322 2.144 1.970 $atom:wat[0][0][0]/h2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.291 $atom:wat[1][0][0]/o $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 $atom:wat[1][0][0]/h1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.711 $atom:wat[1][0][0]/h2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 1.305 0.390 $atom:wat[2][0][0]/o $mol:wat[2][0][0] @atom:SPCE/O -0.8476 5.652 2.611 2.300 $atom:wat[2][0][0]/h1 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 4.843 2.144 1.970 $atom:wat[2][0][0]/h2 $mol:wat[2][0][0] @atom:SPCE/H 0.4238 5.652 3.545 1.970 $atom:wat[3][0][0]/o $mol:wat[3][0][0] @atom:SPCE/O -0.8476 7.912 1.305 1.381 $atom:wat[3][0][0]/h1 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.103 1.772 1.711 $atom:wat[3][0][0]/h2 $mol:wat[3][0][0] @atom:SPCE/H 0.4238 7.912 0.371 1.711 $atom:wat[0][1][0]/o $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 $atom:wat[0][1][0]/h1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.940 5.688 1.711 $atom:wat[0][1][0]/h2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.287 1.711 $atom:wat[1][1][0]/o $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 $atom:wat[1][1][0]/h1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 4.200 6.059 1.970 $atom:wat[1][1][0]/h2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.291 $atom:wat[2][1][0]/o $mol:wat[2][1][0] @atom:SPCE/O -0.8476 5.652 5.221 1.381 $atom:wat[2][1][0]/h1 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 6.461 5.688 1.711 $atom:wat[2][1][0]/h2 $mol:wat[2][1][0] @atom:SPCE/H 0.4238 5.652 5.221 0.390 $atom:wat[3][1][0]/o $mol:wat[3][1][0] @atom:SPCE/O -0.8476 7.912 6.526 2.300 $atom:wat[3][1][0]/h1 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 8.721 6.059 1.970 $atom:wat[3][1][0]/h2 $mol:wat[3][1][0] @atom:SPCE/H 0.4238 7.912 7.460 1.970 $atom:wat[0][2][0]/o $mol:wat[0][2][0] @atom:SPCE/O -0.8476 1.131 10.443 2.300 $atom:wat[0][2][0]/h1 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 0.322 9.976 1.970 $atom:wat[0][2][0]/h2 $mol:wat[0][2][0] @atom:SPCE/H 0.4238 1.131 11.377 1.970 $atom:wat[1][2][0]/o $mol:wat[1][2][0] @atom:SPCE/O -0.8476 3.391 9.137 1.381 $atom:wat[1][2][0]/h1 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 2.582 9.604 1.711 $atom:wat[1][2][0]/h2 $mol:wat[1][2][0] @atom:SPCE/H 0.4238 3.391 8.203 1.711 $atom:wat[2][2][0]/o $mol:wat[2][2][0] @atom:SPCE/O -0.8476 5.652 10.443 2.300 $atom:wat[2][2][0]/h1 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 4.843 9.976 1.970 $atom:wat[2][2][0]/h2 $mol:wat[2][2][0] @atom:SPCE/H 0.4238 5.652 10.443 3.291 $atom:wat[3][2][0]/o $mol:wat[3][2][0] @atom:SPCE/O -0.8476 7.912 9.137 1.381 $atom:wat[3][2][0]/h1 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.103 9.604 1.711 $atom:wat[3][2][0]/h2 $mol:wat[3][2][0] @atom:SPCE/H 0.4238 7.912 9.137 0.390 $atom:wat[0][3][0]/o $mol:wat[0][3][0] @atom:SPCE/O -0.8476 1.131 13.053 1.381 $atom:wat[0][3][0]/h1 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.940 13.520 1.711 $atom:wat[0][3][0]/h2 $mol:wat[0][3][0] @atom:SPCE/H 0.4238 1.131 13.053 0.390 $atom:wat[1][3][0]/o $mol:wat[1][3][0] @atom:SPCE/O -0.8476 3.391 14.358 2.300 $atom:wat[1][3][0]/h1 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 4.200 13.891 1.970 $atom:wat[1][3][0]/h2 $mol:wat[1][3][0] @atom:SPCE/H 0.4238 3.391 15.292 1.970 $atom:wat[2][3][0]/o $mol:wat[2][3][0] @atom:SPCE/O -0.8476 5.652 13.053 1.381 $atom:wat[2][3][0]/h1 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 6.461 13.520 1.711 $atom:wat[2][3][0]/h2 $mol:wat[2][3][0] @atom:SPCE/H 0.4238 5.652 12.119 1.711 $atom:wat[3][3][0]/o $mol:wat[3][3][0] @atom:SPCE/O -0.8476 7.912 14.358 2.300 $atom:wat[3][3][0]/h1 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 8.721 13.891 1.970 $atom:wat[3][3][0]/h2 $mol:wat[3][3][0] @atom:SPCE/H 0.4238 7.912 14.358 3.291 $atom:wat[0][0][1]/o $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 $atom:wat[0][0][1]/h1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.144 5.391 $atom:wat[0][0][1]/h2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.545 5.391 $atom:wat[1][0][1]/o $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 $atom:wat[1][0][1]/h1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.651 $atom:wat[1][0][1]/h2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 0.371 5.651 $atom:wat[2][0][1]/o $mol:wat[2][0][1] @atom:SPCE/O -0.8476 5.652 2.611 5.061 $atom:wat[2][0][1]/h1 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 6.461 2.144 5.391 $atom:wat[2][0][1]/h2 $mol:wat[2][0][1] @atom:SPCE/H 0.4238 5.652 2.611 4.070 $atom:wat[3][0][1]/o $mol:wat[3][0][1] @atom:SPCE/O -0.8476 7.912 1.305 5.981 $atom:wat[3][0][1]/h1 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 8.721 1.772 5.651 $atom:wat[3][0][1]/h2 $mol:wat[3][0][1] @atom:SPCE/H 0.4238 7.912 1.305 6.972 $atom:wat[0][1][1]/o $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 $atom:wat[0][1][1]/h1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 0.322 5.688 5.651 $atom:wat[0][1][1]/h2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.972 $atom:wat[1][1][1]/o $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 $atom:wat[1][1][1]/h1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 2.582 6.059 5.391 $atom:wat[1][1][1]/h2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.460 5.391 $atom:wat[2][1][1]/o $mol:wat[2][1][1] @atom:SPCE/O -0.8476 5.652 5.221 5.981 $atom:wat[2][1][1]/h1 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 4.843 5.688 5.651 $atom:wat[2][1][1]/h2 $mol:wat[2][1][1] @atom:SPCE/H 0.4238 5.652 4.287 5.651 $atom:wat[3][1][1]/o $mol:wat[3][1][1] @atom:SPCE/O -0.8476 7.912 6.526 5.061 $atom:wat[3][1][1]/h1 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.103 6.059 5.391 $atom:wat[3][1][1]/h2 $mol:wat[3][1][1] @atom:SPCE/H 0.4238 7.912 6.526 4.070 $atom:wat[0][2][1]/o $mol:wat[0][2][1] @atom:SPCE/O -0.8476 1.131 10.443 5.061 $atom:wat[0][2][1]/h1 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.940 9.976 5.391 $atom:wat[0][2][1]/h2 $mol:wat[0][2][1] @atom:SPCE/H 0.4238 1.131 10.443 4.070 $atom:wat[1][2][1]/o $mol:wat[1][2][1] @atom:SPCE/O -0.8476 3.391 9.137 5.981 $atom:wat[1][2][1]/h1 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 4.200 9.604 5.651 $atom:wat[1][2][1]/h2 $mol:wat[1][2][1] @atom:SPCE/H 0.4238 3.391 9.137 6.972 $atom:wat[2][2][1]/o $mol:wat[2][2][1] @atom:SPCE/O -0.8476 5.652 10.443 5.061 $atom:wat[2][2][1]/h1 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 6.461 9.976 5.391 $atom:wat[2][2][1]/h2 $mol:wat[2][2][1] @atom:SPCE/H 0.4238 5.652 11.377 5.391 $atom:wat[3][2][1]/o $mol:wat[3][2][1] @atom:SPCE/O -0.8476 7.912 9.137 5.981 $atom:wat[3][2][1]/h1 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 8.721 9.604 5.651 $atom:wat[3][2][1]/h2 $mol:wat[3][2][1] @atom:SPCE/H 0.4238 7.912 8.203 5.651 $atom:wat[0][3][1]/o $mol:wat[0][3][1] @atom:SPCE/O -0.8476 1.131 13.053 5.981 $atom:wat[0][3][1]/h1 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 0.322 13.520 5.651 $atom:wat[0][3][1]/h2 $mol:wat[0][3][1] @atom:SPCE/H 0.4238 1.131 12.119 5.651 $atom:wat[1][3][1]/o $mol:wat[1][3][1] @atom:SPCE/O -0.8476 3.391 14.358 5.061 $atom:wat[1][3][1]/h1 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 2.582 13.891 5.391 $atom:wat[1][3][1]/h2 $mol:wat[1][3][1] @atom:SPCE/H 0.4238 3.391 14.358 4.070 $atom:wat[2][3][1]/o $mol:wat[2][3][1] @atom:SPCE/O -0.8476 5.652 13.053 5.981 $atom:wat[2][3][1]/h1 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 4.843 13.520 5.651 $atom:wat[2][3][1]/h2 $mol:wat[2][3][1] @atom:SPCE/H 0.4238 5.652 13.053 6.972 $atom:wat[3][3][1]/o $mol:wat[3][3][1] @atom:SPCE/O -0.8476 7.912 14.358 5.061 $atom:wat[3][3][1]/h1 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.103 13.891 5.391 $atom:wat[3][3][1]/h2 $mol:wat[3][3][1] @atom:SPCE/H 0.4238 7.912 15.292 5.391 } } # SpceIceRect32 # Credit goes to Martin Chaplin. # These coordinates were orignally downloaded from Martin Chaplin's # website: http://www.btinternet.com/~martin.chaplin/ice1h.html # ... and then they were stretched independently in the xy and z # directions in order to match the lattice parameters measured by # Rottger et al., # "Lattice constants and thermal expansion of H2O and D2O ice Ih" # between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 # I am using the lattice constants measured at temperature 265K # (and pressure=100Torr). moltemplate-2.22.4/moltemplate/force_fields/spce_ice_rect8.lt000066400000000000000000000066051505070741300243240ustar00rootroot00000000000000# This ice (1h) unit cell is rectangular and contains 8 water molecules. # (Coordinates and cell dimensions converted were from a PDB file.) # The dimensions of the unit cell (in Angstroms) are: 4.521 7.832 7.362 import "spce.lt" # <-- define the "SPCE" molecule SpceIceRect8 { # Create a 3-dimensional array of 8 water molecules wat = new SPCE[2][2][2] # Array indices will be correlated with position [xindex][yindex][zindex] # You can overwrite coordinates of atoms after they were created this way: # (Order is not important) # atom-ID molecule-ID atomType charge newX newY newZ write("Data Atoms") { $atom:wat[0][0][0]/o $mol:wat[0][0][0] @atom:SPCE/O -0.8476 1.131 2.611 2.300 $atom:wat[0][0][0]/h1 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 1.131 2.611 3.289 $atom:wat[0][0][0]/h2 $mol:wat[0][0][0] @atom:SPCE/H 0.4238 0.320 2.143 1.971 $atom:wat[1][0][0]/o $mol:wat[1][0][0] @atom:SPCE/O -0.8476 3.391 1.305 1.381 $atom:wat[1][0][0]/h1 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 3.391 0.370 1.710 $atom:wat[1][0][0]/h2 $mol:wat[1][0][0] @atom:SPCE/H 0.4238 2.582 1.772 1.710 $atom:wat[0][1][0]/o $mol:wat[0][1][0] @atom:SPCE/O -0.8476 1.131 5.221 1.381 $atom:wat[0][1][0]/h1 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 1.131 4.286 1.710 $atom:wat[0][1][0]/h2 $mol:wat[0][1][0] @atom:SPCE/H 0.4238 0.320 5.688 1.710 $atom:wat[1][1][0]/o $mol:wat[1][1][0] @atom:SPCE/O -0.8476 3.391 6.526 2.300 $atom:wat[1][1][0]/h1 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 3.391 6.526 3.289 $atom:wat[1][1][0]/h2 $mol:wat[1][1][0] @atom:SPCE/H 0.4238 2.582 6.058 1.971 $atom:wat[0][0][1]/o $mol:wat[0][0][1] @atom:SPCE/O -0.8476 1.131 2.611 5.061 $atom:wat[0][0][1]/h1 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.940 2.143 5.391 $atom:wat[0][0][1]/h2 $mol:wat[0][0][1] @atom:SPCE/H 0.4238 1.131 3.546 5.391 $atom:wat[1][0][1]/o $mol:wat[1][0][1] @atom:SPCE/O -0.8476 3.391 1.305 5.981 $atom:wat[1][0][1]/h1 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 3.391 1.305 6.970 $atom:wat[1][0][1]/h2 $mol:wat[1][0][1] @atom:SPCE/H 0.4238 4.200 1.772 5.652 $atom:wat[0][1][1]/o $mol:wat[0][1][1] @atom:SPCE/O -0.8476 1.131 5.221 5.981 $atom:wat[0][1][1]/h1 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.131 5.221 6.970 $atom:wat[0][1][1]/h2 $mol:wat[0][1][1] @atom:SPCE/H 0.4238 1.940 5.688 5.652 $atom:wat[1][1][1]/o $mol:wat[1][1][1] @atom:SPCE/O -0.8476 3.391 6.526 5.061 $atom:wat[1][1][1]/h1 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 4.200 6.058 5.391 $atom:wat[1][1][1]/h2 $mol:wat[1][1][1] @atom:SPCE/H 0.4238 3.391 7.462 5.391 } } # SpceIceRect8 # Credit goes to Martin Chaplin. # These coordinates were orignally downloaded from Martin Chaplin's # website: http://www.btinternet.com/~martin.chaplin/ice1h.html # ... and then they were stretched independently in the xy and z # directions in order to match the lattice parameters measured by # Rottger et al., # "Lattice constants and thermal expansion of H2O and D2O ice Ih" # between 10 and 265K", Acta Crystallogr. B, 50 (1994) 644-648 # I am using the lattice constants measured at temperature 265K # (and pressure=100Torr). moltemplate-2.22.4/moltemplate/force_fields/spce_more_comments.lt000066400000000000000000000112711505070741300253210ustar00rootroot00000000000000# In moltemplate each molecule type is stored in a file whose format mimics the # format of a LAMMPS "data" file, with "Atoms", "Bonds", and "Angles" sections. # Once defined, these molecules can be copied and moved to build larger systems. # # "SPCE" ("extended simple point charge") is one of several popular water models # (See Berendsen H.J.C et al., J.Phys.Chem. Vol91 pp.6269-6271,1987 for details) # # file "spce.lt" # # h1 h2 # \ / # o SPCE { # ---- Definition of the "SPCE" (water molecule type) ---- # The "Data Atoms" section is a list of atom attributes (type, charge, x,y,z) # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { $atom:o $mol:w @atom:O -0.8476 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:H 0.4238 0.8164904 0.00000 0.5773590 $atom:h2 $mol:w @atom:H 0.4238 -0.8164904 0.00000 0.5773590 } # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). # If we put "$mol" there, moltemplate will generate this integer for you # A list of the bonds in the molecule: # BondID BondType AtomID1 AtomID2 write("Data Bonds") { $bond:oh1 @bond:OH $atom:o $atom:h1 $bond:oh2 @bond:OH $atom:o $atom:h2 } # A list of the angles in the molecule: # AngleID AngleType AtomID1 AtomID2 AtomID3 write("Data Angles") { $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2 } # The mass of each atom type: write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } # ---- Where to put force field parameters? ---- # Moltemplate allows you to specify force-field parameters anywhere you want. # Sometimes it is convenient to nest them within a molecule's definition. # The "In Settings" section contains LAMMPS commands which typically define # force-field parameters (eg "pair_coeff", "bond_coeff", "angle_coeff") and # constraints (eg "fix shake") which are specific to this type of molecule. # (For more complicated simulations, it's convenient to define a "ForceField" # object containing force field parameters shared by many different types of # molecules. Since this is a simple example, there is no need to do that.) write_once("In Settings") { bond_coeff @bond:OH 600.0 1.0 # explanation: http://lammps.sandia.gov/doc/bond_harmonic.html angle_coeff @angle:HOH 75.0 109.47 # explanation: http://lammps.sandia.gov/doc/angle_harmonic.html pair_coeff @atom:O @atom:O 0.1553 3.166 pair_coeff @atom:H @atom:H 0.0 2.058 # explanation: http://lammps.sandia.gov/doc/pair_charmm.html # OPTIONAL: We want the water molecules to behave like rigid objects, so # we apply the "SHAKE" constraint to the group of atoms in water molecules. # (SHAKE is used to make bonds and angles rigid.) # Note: Since we are using SHAKE constraints, the bond and angle strength # parameters ("600.0", "75.0") do not matter. But the equilibrium bond # length ("1.0") and equilibrium angle ("109.47") does matter. LAMMPS # obtains these numbers from the bond_coeff and angle_coeff commands above. group spce type @atom:O @atom:H # Explanation: http://lammps.sandia.gov/doc/group.html # You can also define fixes and groups here as well: group spce type @atom:O @atom:H fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeSPCE # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } # LAMMPS requires that some commands must be issued in a certain order. # (IE. You must inform LAMMPS the kind of simulation you wish to run # before supplying LAMMPS with numeric parameters for that simulation.) # The "In Init" section is where you put commands which must be run before # all other commands in the simulation (such as the commands in "In Settings") write_once("In Init") { units real # explanation: http://lammps.sandia.gov/doc/units.html # Specify the attributes of the particles in our system (eg. "full") atom_style full # explanation: http://lammps.sandia.gov/doc/atom_style.html # Specify the kinds of formulas we want to use to calculate # the forces in our system (ie. force-field "styles") bond_style harmonic angle_style harmonic pair_style lj/charmm/coul/long 9.0 10.0 10.0 pair_modify mix arithmetic # explanation: http://lammps.sandia.gov/doc/pair_modify.html kspace_style pppm 0.0001 # explanation: http://lammps.sandia.gov/doc/kspace_style.html } } # end of definition of "SPCE" water molecule type moltemplate-2.22.4/moltemplate/force_fields/spce_oplsaa.lt000066400000000000000000000054011505070741300237270ustar00rootroot00000000000000# file "spce_oplsaa2024.lt" # # H1 H2 # \ / # O # # This file contains an implementation of the SPC/E water model which is # comptabile with OPLS-related force fields. # # Note: This file was intended for use in a simulation that uses the OPLSAA # force field. This is different from the other water models included with # moltemplate (eg. "spce.lt", "tip3p_2004.lt"). Those files explicitly include # the the force-field parameters and bond geometry in the file itself. This # makes it easier to use those files in simulations that use other force fields. # However that kind of information was omitted from this file. Instead the # force field parameters and bond geometry are defined in the "oplsaa2024.lt" file. import "oplsaa2024.lt" # <-- defines OPLSAA, @atom:9989 and @atom:9988 SPCE inherits OPLSAA { write("Data Atoms") { $atom:o $mol:. @atom:9989 -0.8476 0.0000000 0.00000 0.000000 $atom:h1 $mol:. @atom:9988 0.4238 0.8164904 0.00000 0.5773590 $atom:h2 $mol:. @atom:9988 0.4238 -0.8164904 0.00000 0.5773590 } write("Data Bond List") { $bond:OH1 $atom:o $atom:h1 $bond:OH2 $atom:o $atom:h2 } write_once("In Settings") { # Define a group for the spce water molecules. (We will use "spce" below.) group spce type @atom:9989 @atom:9988 # Constrain the angles and distances in SPCE water: # (See "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeSPCE spce shake 0.0001 10 100 b @bond:spcO_spcH a @angle:spcH_spcO_spcH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeSPCE # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) # Note: Bonds of type "@bond:spcO_spcH" # and Angles of type "@angle:spcH_spcO_spcH" # ...are defined in the "oplsaa2024.lt" file. These codes are used to lookup the # OH bond length (1.0 Angstroms) and HOH angle (109.47°) used in SPCE water. # (Also see "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) } } # end of definition of "SPCE" water molecule type write_once("WARNING_PLEASE_USE_spce_oplsaa2024.lt_INSTEAD.TXT") { Both the "spce_oplsaa.lt" and "oplsaa.lt" files are being deprecated and will be removed soon. So in the future, please use "import spce_oplsaa2024.lt" and "import oplsaa2024.lt" (instead of "import spce_oplsaa.lt" and "import oplsaa.lt") in all of your .lt files. Why? All future versions of the OPLSAA force field will be given unique file names (eg "oplsaa2008.lt", "oplsaa2024.lt"). This will protect users from future changes in the @atom type numbers (which vary according to the version). This affects the SPCE molecule type too, since this version uses OPLSAA. } moltemplate-2.22.4/moltemplate/force_fields/spce_oplsaa2024.lt000066400000000000000000000041551505070741300242440ustar00rootroot00000000000000# file "spce_oplsaa2024.lt" # # H1 H2 # \ / # O # # This file contains an implementation of the SPC/E water model which is # comptabile with OPLS-related force fields. # # Note: This file was intended for use in a simulation that uses the OPLSAA # force field. This is different from the other water models included with # moltemplate (eg. "spce.lt", "tip3p_2004.lt"). Those files explicitly include # the the force-field parameters and bond geometry in the file itself. This # makes it easier to use those files in simulations that use other force fields. # However that kind of information was omitted from this file. Instead the # force field parameters and bond geometry are defined in the "oplsaa2024.lt" file. import "oplsaa2024.lt" # <-- defines OPLSAA, @atom:9989 and @atom:9988 SPCE inherits OPLSAA { write("Data Atoms") { $atom:o $mol:. @atom:9989 -0.8476 0.0000000 0.00000 0.000000 $atom:h1 $mol:. @atom:9988 0.4238 0.8164904 0.00000 0.5773590 $atom:h2 $mol:. @atom:9988 0.4238 -0.8164904 0.00000 0.5773590 } write("Data Bond List") { $bond:OH1 $atom:o $atom:h1 $bond:OH2 $atom:o $atom:h2 } write_once("In Settings") { # Define a group for the spce water molecules. (We will use "spce" below.) group spce type @atom:9989 @atom:9988 # Constrain the angles and distances in SPCE water: # (See "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeSPCE spce shake 0.0001 10 100 b @bond:spcO_spcH a @angle:spcH_spcO_spcH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeSPCE # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) # Note: Bonds of type "@bond:spcO_spcH" # and Angles of type "@angle:spcH_spcO_spcH" # ...are defined in the "oplsaa2024.lt" file. These codes are used to lookup the # OH bond length (1.0 Angstroms) and HOH angle (109.47°) used in SPCE water. # (Also see "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) } } # end of definition of "SPCE" water molecule type moltemplate-2.22.4/moltemplate/force_fields/tip3p_1983.lt000066400000000000000000000123361505070741300231660ustar00rootroot00000000000000############################################################# # This file defines the 1983 version of the TIP3P water model. # WARNING: PLEASE USE THE 2004 VERSION OF TIP3P INSTEAD (if possible). # WARNING: THIS FILE HAS NOT BEEN TESTED! # (If you use this file in a simulation, please email me to let me know # if it worked. -Andrew 2014-5, (jewett dot aij at gmail dot com)) ######################################################### # There are two different versions of TIP3P: # # tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). # tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model # # which uses long-range coulombics ######################################################### # file "tip3p_1983.lt" # # h1 h2 # \ / # o # # I think this is the TIP3P water model used by CHARMM (and AMBER?). See: # Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983) TIP3P_1983 { # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { $atom:o $mol:w @atom:O -0.834 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:H 0.417 0.756950327 0.00000 0.5858822766 $atom:h2 $mol:w @atom:H 0.417 -0.756950327 0.00000 0.5858822766 } write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } write("Data Bonds") { $bond:oh1 @bond:OH $atom:o $atom:h1 $bond:oh2 @bond:OH $atom:o $atom:h2 } write("Data Angles") { $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2 } write_once("In Settings") { bond_coeff @bond:OH 450.0 0.9572 angle_coeff @angle:HOH 55.0 104.52 # Note: Since we are using SHAKE constraints, the bond and angle strength # parameters ("450.0", "55.0") do not matter. But the equilibrium bond # length ("0.9572") and equilibrium angle ("104.52") does matter. LAMMPS # obtains these numbers from the bond_coeff and angle_coeff commands. ######################################################################### #### There are two choices for for the O-O interactions ######################################################################### #### O-O nonbonded interactions # For the 1983 Jorgensen version of TIP3P use: pair_coeff @atom:O @atom:O 0.1521 3.1507 # For the 2004 Price & Brooks version of TIP3P use: #pair_coeff @atom:O @atom:O 0.102 3.188 ######################################################################### #### There are three choices for for the O-H and H-H interactions ######################################################################### #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no # mixed OH or HH interactions. For this behavior, uncomment these lines: pair_coeff @atom:H @atom:H 0.00 0.4000 pair_coeff @atom:O @atom:H 0.00 1.7753 ######################################################################### #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter #pair_coeff @atom:H @atom:H 0.0460 0.4000 #pair_coeff @atom:O @atom:H 0.0836 1.7753#arithmetic ######################################################################### #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, #### If you want to use this, uncomment the following two lines: #pair_coeff @atom:H @atom:H 0.0460 0.4000 #pair_coeff @atom:O @atom:H 0.0836 1.1226 #geometric ######################################################################### } write_once("In Settings") { # Optional: Constrain the angles and distances. # (Most implementations use this, but it is optional.) # First, define a group for the tip3p water molecules: group tip3p type @atom:O @atom:H # Then use "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeTIP3P # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Init") { # -- Default styles (for solo "TIP3P_1983" water) -- units real atom_style full # I'm not sure exactly which cutoffs distances are traditionally used in # in the 1983 "TIP3P" model by Jorgensen model, (used by CHARMM). # (See the Price JCP 2004 paper for a review.) # My first guess was this: pair_style lj/charmm/coul/charmm 7.5 8.0 10.0 10.5 # However, in the LAMMPS "peptide" example, they use these parameters: # pair_style lj/charmm/coul/long 8.0 10.0 10.0 bond_style harmonic angle_style harmonic #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # "TIP3P_1983" water molecule type # (note to self:) # In the LAMMPS "peptide" example, these (nearly identical) parameters were used # and they left the O-H parameters to be determined by the default mixing rules #pair_style lj/charmm/coul/long 8.0 10.0 10.0 #pair_coeff @atom:H @atom:H 0.046 0.400014 0.046 0.400014 #pair_coeff @atom:O @atom:O 0.1521 3.15057 0.1521 3.15057 #angle_style charmm #angle_coeff @angle:HOH 55.0 104.52 0.0 0.0 moltemplate-2.22.4/moltemplate/force_fields/tip3p_1983_charmm.lt000066400000000000000000000121701505070741300245110ustar00rootroot00000000000000############################################################# # WARNING: THIS FILE HAS NOT BEEN TESTED! # (If you use this file in a simulation, please email me to let me know # if it worked. -Andrew 2014-5, (jewett dot aij at gmail dot com)) ######################################################### # There are two different versions of TIP3P: # # tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). # tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model # # which uses long-range coulombics ######################################################### # file "tip3p_1983_charmm.lt" # # h1 h2 # \ / # o # # I think this is the TIP3P water model used by CHARMM (and AMBER?). See: # Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983) TIP3P_1983_CHARMM { # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { $atom:o $mol:w @atom:O -0.834 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:H 0.417 0.756950327 0.00000 0.5858822766 $atom:h2 $mol:w @atom:H 0.417 -0.756950327 0.00000 0.5858822766 } write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } write("Data Bonds") { $bond:oh1 @bond:OH $atom:o $atom:h1 $bond:oh2 @bond:OH $atom:o $atom:h2 } write("Data Angles") { $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2 } write_once("In Settings") { bond_coeff @bond:OH 450.0 0.9572 angle_coeff @angle:HOH 55.0 104.52 # Note: Since we are using SHAKE constraints, the bond and angle strength # parameters ("450.0", "55.0") do not matter. But the equilibrium bond # length ("0.9572") and equilibrium angle ("104.52") does matter. LAMMPS # obtains these numbers from the bond_coeff and angle_coeff commands. ######################################################################### #### There are two choices for for the O-O interactions ######################################################################### #### O-O nonbonded interactions # For the 1983 Jorgensen version of TIP3P use: pair_coeff @atom:O @atom:O 0.1521 3.1507 # For the 2004 Price & Brooks version of TIP3P use: #pair_coeff @atom:O @atom:O 0.102 3.188 ######################################################################### #### There are three choices for for the O-H and H-H interactions ######################################################################### #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no # mixed OH or HH interactions. For this behavior, uncomment these lines: #pair_coeff @atom:H @atom:H 0.00 0.4000 #pair_coeff @atom:O @atom:H 0.00 1.7753 ######################################################################### #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter pair_coeff @atom:H @atom:H 0.0460 0.4000 pair_coeff @atom:O @atom:H 0.0836 1.7753 #arithmetic ######################################################################### #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, #### If you want to use this, uncomment the following two lines: #pair_coeff @atom:H @atom:H 0.0460 0.4000 #pair_coeff @atom:O @atom:H 0.0836 1.1226 #geometric ######################################################################### } write_once("In Settings") { # Optional: Constrain the angles and distances. # (Most implementations use this, but it is optional.) # First, define a group for the tip3p water molecules: group tip3p type @atom:O @atom:H # Then use "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeTIP3P # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Init") { # -- Default styles (for solo "TIP3P_1983_CHARMM" water) -- units real atom_style full # I'm not sure exactly which cutoffs distances are traditionally used in # in the 1983 "TIP3P" model by Jorgensen model, (used by CHARMM). # (See the Price JCP 2004 paper for a review.) # My first guess was this: pair_style lj/charmm/coul/charmm 7.5 8.0 10.0 10.5 # However, in the LAMMPS "peptide" example, they use these parameters: # pair_style lj/charmm/coul/long 8.0 10.0 10.0 bond_style harmonic angle_style harmonic #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # "TIP3P_1983_CHARMM" water molecule type # (note to self:) # In the LAMMPS "peptide" example, these (nearly identical) parameters were used # and they left the O-H parameters to be determined by the default mixing rules #pair_style lj/charmm/coul/long 8.0 10.0 10.0 #pair_coeff @atom:H @atom:H 0.046 0.400014 0.046 0.400014 #pair_coeff @atom:O @atom:O 0.1521 3.15057 0.1521 3.15057 #angle_style charmm #angle_coeff @angle:HOH 55.0 104.52 0.0 0.0 moltemplate-2.22.4/moltemplate/force_fields/tip3p_1983_charmm_hybrid.lt000066400000000000000000000137101505070741300260530ustar00rootroot00000000000000############################################################# # WARNING: THIS FILE HAS NOT BEEN TESTED! # (If you use this file in a simulation, please email me to let me know # if it worked. -Andrew 2014-5, (jewett dot aij at gmail dot com)) ######################################################### # There are two different versions of TIP3P: # # tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). # tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model # # which uses long-range coulombics ######################################################### # "_hybrid.lt" versions: # LAMMPS offers a wide variety of force-field styles (eg., harmonic bonds, morse # bonds, Lennard Jones interactions, short-range/long-range electrostatics...) # The water molecule defined here might use a different pair_style than # the other molecules in your system. The "hybrid" versions of these files # (ending in "_hybrid.lt") use "hybrid" force-field styles which allows you # to simulate these molecules combined with other molecules which use # incompatible force-field styles. (They must use "hybrid" styles also.) ######################################################### # file "tip3p_1983_charmm_hybrid.lt" # # h1 h2 # \ / # o # # I think this is the TIP3P water model used by CHARMM (and AMBER?). See: # Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983) TIP3P_1983_CHARMM { # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { $atom:o $mol:w @atom:O -0.834 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:H 0.417 0.756950327 0.00000 0.5858822766 $atom:h2 $mol:w @atom:H 0.417 -0.756950327 0.00000 0.5858822766 } write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } write("Data Bonds") { $bond:oh1 @bond:OH $atom:o $atom:h1 $bond:oh2 @bond:OH $atom:o $atom:h2 } write("Data Angles") { $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2 } write_once("In Settings") { bond_coeff @bond:OH harmonic 450.0 0.9572 angle_coeff @angle:HOH harmonic 55.0 104.52 # Note: Since we are using SHAKE constraints, the bond and angle strength # parameters ("450.0", "55.0") do not matter. But the equilibrium bond # length ("0.9572") and equilibrium angle ("104.52") does matter. LAMMPS # obtains these numbers from the bond_coeff and angle_coeff commands. ######################################################################### #### There are two choices for for the O-O interactions ######################################################################### #### O-O nonbonded interactions # For the 1983 Jorgensen version of TIP3P use: pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.1521 3.1507 # For the 2004 Price & Brooks version of TIP3P use: #pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.102 3.188 ######################################################################### #### There are three choices for for the O-H and H-H interactions ######################################################################### #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no # mixed OH or HH interactions. For this behavior, uncomment these lines: #pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.00 0.4000 #pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.00 1.7753 ######################################################################### #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.7753 #arithmetic ######################################################################### #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, #### If you want to use this, uncomment the following two lines: #pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 #pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.1226 #geometric ######################################################################### } write_once("In Settings") { # Optional: Constrain the angles and distances. # (Most implementations use this, but it is optional.) # First, define a group for the tip3p water molecules: group tip3p type @atom:O @atom:H # Then use "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeTIP3P # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Init") { # -- Default styles (for solo "TIP3P_1983_CHARMM" water) -- units real atom_style full # I'm not sure exactly which cutoffs distances are traditionally used in # in the 1983 "TIP3P" model by Jorgensen model, (used by CHARMM). # (See the Price JCP 2004 paper for a review.) # My first guess was this: pair_style hybrid lj/charmm/coul/charmm 7.5 8.0 10.0 10.5 # However, in the LAMMPS "peptide" example, they use these parameters: # pair_style hybrid lj/charmm/coul/long 8.0 10.0 10.0 bond_style hybrid harmonic angle_style hybrid harmonic #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # "TIP3P_1983_CHARMM" water molecule type # (note to self:) # In the LAMMPS "peptide" example, these (nearly identical) parameters were used # and they left the O-H parameters to be determined by the default mixing rules #pair_style lj/charmm/coul/long 8.0 10.0 10.0 #pair_coeff @atom:H @atom:H 0.046 0.400014 0.046 0.400014 #pair_coeff @atom:O @atom:O 0.1521 3.15057 0.1521 3.15057 #angle_style charmm #angle_coeff @angle:HOH 55.0 104.52 0.0 0.0 moltemplate-2.22.4/moltemplate/force_fields/tip3p_1983_hybrid.lt000066400000000000000000000136671505070741300245370ustar00rootroot00000000000000############################################################# # WARNING: THIS FILE HAS NOT BEEN TESTED! # (If you use this file in a simulation, please email me to let me know # if it worked. -Andrew 2014-5, (jewett dot aij at gmail dot com)) ######################################################### # There are two different versions of TIP3P: # # tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). # tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model # # which uses long-range coulombics ######################################################### # "_hybrid.lt" versions: # LAMMPS offers a wide variety of force-field styles (eg., harmonic bonds, morse # bonds, Lennard Jones interactions, short-range/long-range electrostatics...) # The water molecule defined here might use a different pair_style than # the other molecules in your system. The "hybrid" versions of these files # (ending in "_hybrid.lt") use "hybrid" force-field styles which allows you # to simulate these molecules combined with other molecules which use # incompatible force-field styles. (Note: They must use "hybrid" styles as well) ######################################################### # file "tip3p_1983_hybrid.lt" # # h1 h2 # \ / # o # # I think this is the TIP3P water model used by CHARMM (and AMBER?). See: # Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983) TIP3P_1983 { # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { $atom:o $mol:w @atom:O -0.834 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:H 0.417 0.756950327 0.00000 0.5858822766 $atom:h2 $mol:w @atom:H 0.417 -0.756950327 0.00000 0.5858822766 } write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } write("Data Bonds") { $bond:oh1 @bond:OH $atom:o $atom:h1 $bond:oh2 @bond:OH $atom:o $atom:h2 } write("Data Angles") { $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2 } write_once("In Settings") { bond_coeff @bond:OH harmonic 450.0 0.9572 angle_coeff @angle:HOH harmonic 55.0 104.52 # Note: Since we are using SHAKE constraints, the bond and angle strength # parameters ("450.0", "55.0") do not matter. But the equilibrium bond # length ("0.9572") and equilibrium angle ("104.52") does matter. LAMMPS # obtains these numbers from the bond_coeff and angle_coeff commands. ######################################################################### #### There are two choices for for the O-O interactions ######################################################################### #### O-O nonbonded interactions # For the 1983 Jorgensen version of TIP3P use: pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.1521 3.1507 # For the 2004 Price & Brooks version of TIP3P use: #pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.102 3.188 ######################################################################### #### There are three choices for for the O-H and H-H interactions ######################################################################### #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no # mixed OH or HH interactions. For this behavior, uncomment these lines: pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.00 0.4000 pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.00 1.7753 ######################################################################### #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter #pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 #pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.7753#arithmetic ######################################################################### #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, #### If you want to use this, uncomment the following two lines: #pair_coeff @atom:H @atom:H lj/charmm/coul/charmm 0.0460 0.4000 #pair_coeff @atom:O @atom:H lj/charmm/coul/charmm 0.0836 1.1226 #geometric ######################################################################### } write_once("In Settings") { # Optional: Constrain the angles and distances. # (Most implementations use this, but it is optional.) # First, define a group for the tip3p water molecules: group tip3p type @atom:O @atom:H # Then use "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeTIP3P # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Init") { # -- Default styles (for solo "TIP3P_1983" water) -- units real atom_style full # I'm not sure exactly which cutoffs distances are traditionally used in # in the 1983 "TIP3P" model by Jorgensen model, (used by CHARMM). # (See the Price JCP 2004 paper for a review.) # My first guess was this: pair_style hybrid lj/charmm/coul/charmm 7.5 8.0 10.0 10.5 # However, in the LAMMPS "peptide" example, they use these parameters: # pair_style hybrid lj/charmm/coul/long 8.0 10.0 10.0 bond_style hybrid harmonic angle_style hybrid harmonic #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # "TIP3P_1983" water molecule type # (note to self:) # In the LAMMPS "peptide" example, these (nearly identical) parameters were used # and they left the O-H parameters to be determined by the default mixing rules #pair_style lj/charmm/coul/long 8.0 10.0 10.0 #pair_coeff @atom:H @atom:H 0.046 0.400014 0.046 0.400014 #pair_coeff @atom:O @atom:O 0.1521 3.15057 0.1521 3.15057 #angle_style charmm #angle_coeff @angle:HOH 55.0 104.52 0.0 0.0 moltemplate-2.22.4/moltemplate/force_fields/tip3p_1983_oplsaa.lt000066400000000000000000000126001505070741300245170ustar00rootroot00000000000000######################################################### # This file defines the 1983 version of the TIP3P water model. # WARNING: PLEASE USE THE 2004 VERSION OF TIP3P INSTEAD (if possible). # WARNING: THIS FILE HAS NOT BEEN TESTED! # (If you use this file in a simulation, please email me to let me know # if it worked. -Andrew 2019-10-16, (jewett dot aij at gmail dot com)) ######################################################### # There are two different versions of TIP3P: # # tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). # tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model # # which uses long-range coulombics ######################################################### # file "tip3p_1983_oplsaa2024.lt" # # h1 h2 # \ / # o # # This is the version of "tip3p_1983.lt" suitable for use in a simulation # using the OPLSAA force field. # # For model details, see: # Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983) # # NOTE:This file does NOT use any of the official OPLS atom types in "oplsaa2024.lt" # The TIP3P atom types in that file are for the 2004 version of TIP3P (not 1983) # Consequently, I redefined the atom types in this file. TIP3P_1983 { write("Data Atoms") { $atom:o $mol:w @atom:O -0.834 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:H 0.417 0.756950327 0.00000 0.5858822766 $atom:h2 $mol:w @atom:H 0.417 -0.756950327 0.00000 0.5858822766 } write("Data Bonds") { $bond:oh1 @bond:OH $atom:o $atom:h1 $bond:oh2 @bond:OH $atom:o $atom:h2 } write("Data Angles") { $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2 } write_once("In Settings") { bond_coeff @bond:OH 450.0 0.9572 angle_coeff @angle:HOH 55.0 104.52 # Note: Since we are using SHAKE constraints, the bond and angle strength # parameters ("450.0", "55.0") do not matter. But the equilibrium bond # length ("0.9572") and equilibrium angle ("104.52") does matter. LAMMPS # obtains these numbers from the bond_coeff and angle_coeff commands. ######################################################################### #### There are two choices for for the O-O interactions ######################################################################### #### O-O nonbonded interactions # For the 1983 Jorgensen version of TIP3P use: pair_coeff @atom:O @atom:O 0.1521 3.1507 # For the 2004 Price & Brooks version of TIP3P use: #pair_coeff @atom:O @atom:O 0.102 3.188 ######################################################################### #### There are three choices for for the O-H and H-H interactions ######################################################################### #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no # mixed OH or HH interactions. For this behavior, uncomment these lines: # pair_coeff @atom:H @atom:H 0.00 0.4000 # pair_coeff @atom:O @atom:H 0.00 1.7753 ######################################################################### #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter #pair_coeff @atom:H @atom:H 0.0460 0.4000 #pair_coeff @atom:O @atom:H 0.0836 1.7753#arithmetic ######################################################################### #### 3) OPLS-AA uses a geometric mixing-fule for the O-H sigma parameter, #### If you want to use this, uncomment the following two lines: pair_coeff @atom:H @atom:H 0.0460 0.4000 pair_coeff @atom:O @atom:H 0.0836 1.1226 #geometric ######################################################################### # Define a group for the tip3p water molecules. (We will use "tip3p" below.) group tip3p type @atom:O @atom:H # Optional: Constrain the angles and distances. # (Most implementations use this, but it is optional.) # (See "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeTIP3P # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Init") { # -- Default styles (for solo "TIP3P_1983" water) -- units real atom_style full bond_style harmonic angle_style harmonic # COMMENTING OUT: LEAVE THE pair_style UNSPECIFIED # pair_style lj/charmm/coul/charmm 7.5 8.0 10.0 10.5 # pair_style lj/charmm/coul/long 8.0 10.0 10.0 # pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED } } # "TIP3P_1983" water molecule type write_once("WARNING_PLEASE_USE_tip3p_1983_oplsaa2024.lt_INSTEAD.TXT") { Both the "tip3p_1983_oplsaa.lt" and "oplsaa.lt" files are being deprecated and will be removed soon. So in the future, please use "import tip3p_1983_oplsaa2024.lt" and "import oplsaa2024.lt" (instead of "import tip3p_1983_oplsaa.lt" and "import oplsaa.lt") in all of your .lt files. Why? All future versions of the OPLSAA force field will be given unique file names (eg "oplsaa2008.lt", "oplsaa2024.lt"). This will protect users from future changes in the @atom type numbers (which vary according to the version). This affects the TIP3P molecule type too, since this version uses OPLSAA. } moltemplate-2.22.4/moltemplate/force_fields/tip3p_1983_oplsaa2008.lt000066400000000000000000000057141505070741300250410ustar00rootroot00000000000000######################################################### # WARNING: THIS FILE HAS NOT BEEN TESTED! # (If you use this file in a simulation, please email me to let me know # if it worked. -Andrew 2019-10-16, (jewett dot aij at gmail dot com)) ######################################################### # There are two different versions of TIP3P: # # tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). # tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model # # which uses long-range coulombics ######################################################### # file "tip3p_1983_oplsaa2008.lt" # # h1 h2 # \ / # o # # This is the version of "tip3p_1983.lt" suitable for use in a simulation # using the OPLSAA force field (as implemented in the "oplsaa2008.lt" file). # For model details, see: # Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983) # # Note: This file was intended for use in a simulation that uses the OPLSAA # force field. This is different from the other water models included with # moltemplate (eg. "tip3p_1983.lt", "spce.lt"). Those files explicitly include # the the force-field parameters and bond geometry in the file itself. This # makes it easier to use those files in simulations that use other force fields. # However that kind of information was omitted from this file. Instead the # force field parameters and bond geometry are defined in the "oplsaa2008.lt" file. import "oplsaa2008.lt" # <-- defines OPLSAA, @atom:63 and @atom:64 TIP3P_1983_oplsaa inherits OPLSAA { # Atom types from "oplsaa2008.lt" # @atom:63 <--> "TIP3P Water O" # @atom:64 <--> "TIP3P Water H" write("Data Atoms") { $atom:o $mol:w @atom:63 -0.834 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:64 0.417 0.756950327 0.00000 0.5858822766 $atom:h2 $mol:w @atom:64 0.417 -0.756950327 0.00000 0.5858822766 } write("Data Bond List") { $bond:oh1 $atom:o $atom:h1 $bond:oh2 $atom:o $atom:h2 } write_once("In Settings") { # Define a group for the tip3p water molecules. (We will use "tip3p" below.) group tip3p type @atom:63 @atom:64 # Optional: Constrain the angles and distances. # (Most implementations use this, but it is optional.) # (See "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:031_032 a @angle:032_031_032 # Note: Bonds of type "@bond:031_032" # and Angles of type "@angle:032_031_032" # ...are defined in the "oplsaa2008.lt" file. These codes are used to lookup the # OH bond length (0.9572 Angstroms) and HOH angle (104.52°) used in # the TIP3P water model. # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeTIP3P # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } } # "TIP3P_1983_oplsaa" water molecule type moltemplate-2.22.4/moltemplate/force_fields/tip3p_1983_oplsaa2024.lt000066400000000000000000000113231505070741300250300ustar00rootroot00000000000000######################################################### # This file defines the 1983 version of the TIP3P water model. # WARNING: PLEASE USE THE 2004 VERSION OF TIP3P INSTEAD (if possible). # WARNING: THIS FILE HAS NOT BEEN TESTED! # (If you use this file in a simulation, please email me to let me know # if it worked. -Andrew 2019-10-16, (jewett dot aij at gmail dot com)) ######################################################### # There are two different versions of TIP3P: # # tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). # tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model # # which uses long-range coulombics ######################################################### # file "tip3p_1983_oplsaa2024.lt" # # h1 h2 # \ / # o # # This is the version of "tip3p_1983.lt" suitable for use in a simulation # using the OPLSAA force field. # # For model details, see: # Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem Phys, 79, 926 (1983) # # NOTE:This file does NOT use any of the official OPLS atom types in "oplsaa2024.lt" # The TIP3P atom types in that file are for the 2004 version of TIP3P (not 1983) # Consequently, I redefined the atom types in this file. TIP3P_1983 { write("Data Atoms") { $atom:o $mol:w @atom:O -0.834 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:H 0.417 0.756950327 0.00000 0.5858822766 $atom:h2 $mol:w @atom:H 0.417 -0.756950327 0.00000 0.5858822766 } write("Data Bonds") { $bond:oh1 @bond:OH $atom:o $atom:h1 $bond:oh2 @bond:OH $atom:o $atom:h2 } write("Data Angles") { $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2 } write_once("In Settings") { bond_coeff @bond:OH 450.0 0.9572 angle_coeff @angle:HOH 55.0 104.52 # Note: Since we are using SHAKE constraints, the bond and angle strength # parameters ("450.0", "55.0") do not matter. But the equilibrium bond # length ("0.9572") and equilibrium angle ("104.52") does matter. LAMMPS # obtains these numbers from the bond_coeff and angle_coeff commands. ######################################################################### #### There are two choices for for the O-O interactions ######################################################################### #### O-O nonbonded interactions # For the 1983 Jorgensen version of TIP3P use: pair_coeff @atom:O @atom:O 0.1521 3.1507 # For the 2004 Price & Brooks version of TIP3P use: #pair_coeff @atom:O @atom:O 0.102 3.188 ######################################################################### #### There are three choices for for the O-H and H-H interactions ######################################################################### #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no # mixed OH or HH interactions. For this behavior, uncomment these lines: # pair_coeff @atom:H @atom:H 0.00 0.4000 # pair_coeff @atom:O @atom:H 0.00 1.7753 ######################################################################### #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter #pair_coeff @atom:H @atom:H 0.0460 0.4000 #pair_coeff @atom:O @atom:H 0.0836 1.7753#arithmetic ######################################################################### #### 3) OPLS-AA uses a geometric mixing-fule for the O-H sigma parameter, #### If you want to use this, uncomment the following two lines: pair_coeff @atom:H @atom:H 0.0460 0.4000 pair_coeff @atom:O @atom:H 0.0836 1.1226 #geometric ######################################################################### # Define a group for the tip3p water molecules. (We will use "tip3p" below.) group tip3p type @atom:O @atom:H # Optional: Constrain the angles and distances. # (Most implementations use this, but it is optional.) # (See "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeTIP3P # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Init") { # -- Default styles (for solo "TIP3P_1983" water) -- units real atom_style full bond_style harmonic angle_style harmonic # COMMENTING OUT: LEAVE THE pair_style UNSPECIFIED # pair_style lj/charmm/coul/charmm 7.5 8.0 10.0 10.5 # pair_style lj/charmm/coul/long 8.0 10.0 10.0 # pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED } } # "TIP3P_1983" water molecule type moltemplate-2.22.4/moltemplate/force_fields/tip3p_2004.lt000066400000000000000000000110441505070741300231420ustar00rootroot00000000000000######################################################### # WARNING: THIS FILE HAS NOT BEEN TESTED! # (If you use this file in a simulation, please email me to let me know # if it worked. -Andrew 2014-5, (jewett dot aij at gmail dot com)) ######################################################### # There are two different versions of TIP3P: # # tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). # tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model # # which uses long-range coulombics ######################################################### # file "tip3p_2004.lt" # # h1 h2 # \ / # o # # I think this is the TIP3P water described in the paper by # Daniel J. Price and Charles L. Brooks III # J. Chem. Phys., 121(20): 10096 (2004) # Specifically I think it refers to the "Model B" version of long-range TIP3P # described in the 3rd-to-last column of "Table I", on p.10099. TIP3P_2004 { write("Data Atoms") { $atom:o $mol:w @atom:O -0.830 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:H 0.415 0.756950327 0.00000 0.5858822766 $atom:h2 $mol:w @atom:H 0.415 -0.756950327 0.00000 0.5858822766 } write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } write("Data Bonds") { $bond:oh1 @bond:OH $atom:o $atom:h1 $bond:oh2 @bond:OH $atom:o $atom:h2 } write("Data Angles") { $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2 } write_once("In Settings") { bond_coeff @bond:OH 450.0 0.9572 angle_coeff @angle:HOH 55.0 104.52 # Note: Since we are using SHAKE constraints, the bond and angle strength # parameters ("450.0", "55.0") do not matter. But the equilibrium bond # length ("0.9572") and equilibrium angle ("104.52") does matter. LAMMPS # obtains these numbers from the bond_coeff and angle_coeff commands. ######################################################################### #### There are two choices for for the O-O interactions ######################################################################### #### O-O nonbonded interactions # For the 1983 Jorgensen version of TIP3P use: #pair_coeff @atom:O @atom:O 0.1521 3.1507 # For the 2004 Price & Brooks version of TIP3P use: pair_coeff @atom:O @atom:O 0.102 3.188 ######################################################################### #### There are three choices for for the O-H and H-H interactions ######################################################################### #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no # mixed OH or HH interactions. For this behavior, uncomment these lines: pair_coeff @atom:H @atom:H 0.00 0.4000 pair_coeff @atom:O @atom:H 0.00 1.7753 ######################################################################### #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter #pair_coeff @atom:H @atom:H 0.0460 0.4000 #pair_coeff @atom:O @atom:H 0.0836 1.7753 #arithmetic ######################################################################### #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, #### If you want to use this, uncomment the following two lines: #pair_coeff @atom:H @atom:H 0.0460 0.4000 #pair_coeff @atom:O @atom:H 1.1226 #geometric ######################################################################### } write_once("In Settings") { # Optional: Constrain the angles and distances. # (Most implementations use this, but it is optional.) # First, define a group for the tip3p water molecules: group tip3p type @atom:O @atom:H # Then use "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeTIP3P # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Init") { # -- Default styles (for solo "TIP3P_2004" water) -- units real atom_style full pair_style lj/charmm/coul/long 10.0 10.5 10.5 # Note: in the LAMMPS "peptide" example, they use these parameters: # pair_style lj/charmm/coul/long 8.0 10.0 10.0 bond_style harmonic angle_style harmonic kspace_style pppm 0.0001 #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # "TIP3P_2004" water molecule type moltemplate-2.22.4/moltemplate/force_fields/tip3p_2004_hybrid.lt000066400000000000000000000122151505070741300245040ustar00rootroot00000000000000######################################################### # WARNING: THIS FILE HAS NOT BEEN TESTED! # (If you use this file in a simulation, please email me to let me know # if it worked. -Andrew 2014-5, (jewett dot aij at gmail dot com)) ######################################################### # There are two different versions of TIP3P: # # tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). # tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model # # which uses long-range coulombics ######################################################### # "_hybrid.lt" versions: # LAMMPS offers a wide variety of force-field styles (eg., harmonic bonds, morse # bonds, Lennard Jones interactions, short-range/long-range electrostatics...) # The water molecule defined here might use a different pair_style than # the other molecules in your system. The "hybrid" versions of these files # (ending in "_hybrid.lt") use "hybrid" force-field styles which allows you # to simulate these molecules combined with other molecules which use # incompatible force-field styles. (Note: They must use "hybrid" styles as well) ######################################################### # file "tip3p_2004_hybrid.lt" # # h1 h2 # \ / # o # # I think this is the TIP3P water described in the paper by # Daniel J. Price and Charles L. Brooks III # J. Chem. Phys., 121(20): 10096 (2004) # Specifically I think it refers to the "Model B" version of long-range TIP3P # described in the 3rd-to-last column of "Table I", on p.10099. TIP3P_2004 { # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { $atom:o $mol:w @atom:O -0.830 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:H 0.415 0.756950327 0.00000 0.5858822766 $atom:h2 $mol:w @atom:H 0.415 -0.756950327 0.00000 0.5858822766 } write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } write("Data Bonds") { $bond:oh1 @bond:OH $atom:o $atom:h1 $bond:oh2 @bond:OH $atom:o $atom:h2 } write("Data Angles") { $angle:hoh @angle:HOH $atom:h1 $atom:o $atom:h2 } write_once("In Settings") { bond_coeff @bond:OH harmonic 450.0 0.9572 angle_coeff @angle:HOH harmonic 55.0 104.52 ######################################################################### #### There are two choices for for the O-O interactions ######################################################################### #### O-O nonbonded interactions # For the 1983 Jorgensen version of TIP3P use: #pair_coeff @atom:O @atom:O lj/charmm/coul/charmm 0.1521 3.1507 # For the 2004 Price & Brooks version of TIP3P use: pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.102 3.188 ######################################################################### #### There are three choices for for the O-H and H-H interactions ######################################################################### #### 1) The original Jorgensen 1983 and 2004 Price & Brooks models have no # mixed OH or HH interactions. For this behavior, uncomment these lines: pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.00 0.4000 pair_coeff @atom:O @atom:H lj/charmm/coul/long 0.00 1.7753 ######################################################################### #### 2) CHARMM uses an arithmetic mixing-rule for the O-H sigma parameter #pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0460 0.4000 #pair_coeff @atom:O @atom:H lj/charmm/coul/long 0.0836 1.7753 #arithmetic ######################################################################### #### 3) OPLS-AA uses geometric a mixing-fule for the O-H sigma parameter, #### If you want to use this, uncomment the following two lines: #pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0460 0.4000 #pair_coeff @atom:O @atom:H lj/charmm/coul/long 0.0836 1.1226 #geometric ######################################################################### } write_once("In Settings") { # Optional: Constrain the angles and distances. # (Most implementations use this, but it is optional.) # First, define a group for the tip3p water molecules: group tip3p type @atom:O @atom:H # Then use "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:OH a @angle:HOH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeTIP3P # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Init") { # -- Default styles (for solo "TIP3P_2004" water) -- units real atom_style full pair_style hybrid lj/charmm/coul/long 10.0 10.5 10.5 # Note: in the LAMMPS "peptide" example, they use these parameters: # pair_style hybrid lj/charmm/coul/long 8.0 10.0 10.0 bond_style hybrid harmonic angle_style hybrid harmonic kspace_style pppm 0.0001 #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # "TIP3P_2004" water molecule type moltemplate-2.22.4/moltemplate/force_fields/tip3p_2004_oplsaa.lt000066400000000000000000000076501505070741300245110ustar00rootroot00000000000000######################################################### # WARNING: THIS FILE HAS NOT BEEN TESTED! # (If you use this file in a simulation, please email me to let me know # if it worked. -Andrew 2014-5, (jewett dot aij at gmail dot com)) ######################################################### # There are two different versions of TIP3P: # # tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). # tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model # # which uses long-range coulombics ######################################################### # file "tip3p_2004.lt" # # h1 h2 # \ / # o # # This is the version of "tip3p_2004.lt" suitable for use in a simulation # using the OPLSAA force field (as implemented in the "oplsaa2024.lt" file), # as described in this paper (I think): # Daniel J. Price and Charles L. Brooks III # J. Chem. Phys., 121(20): 10096 (2004) # # Note: This file was intended for use in a simulation that uses the OPLSAA # force field. This is different from the other water models included with # moltemplate (eg. "tip3p_1983.lt", "spce.lt"). Those files explicitly include # the the force-field parameters and bond geometry in the file itself. This # makes it easier to use those files in simulations that use other force fields. # However that kind of information was omitted from this file. Instead the # force field parameters and bond geometry are defined in the "oplsaa2024.lt" file. import "oplsaa2024.lt" # <-- defines @atom:9999 and @atom:9998 TIP3P inherits OPLSAA { # Atom types from "oplsaa2024.lt" # @atom:9999 <--> "TIP3P Water O" # @atom:9998 <--> "TIP3P Water H" write("Data Atoms") { $atom:o $mol:w @atom:9999 -0.834 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:9998 0.417 0.756950327 0.00000 0.5858822766 $atom:h2 $mol:w @atom:9998 0.417 -0.756950327 0.00000 0.5858822766 } # Note the charges (-0.834, 0.417) are ignored and will be overriden. # (Instead, the charges will be read from the "oplsaa2024.lt" file.) write("Data Bond List") { $bond:oh1 $atom:o $atom:h1 $bond:oh2 $atom:o $atom:h2 } write_once("In Settings") { # Optional: Constrain the angles and distances. # (Most implementations use this, but it is optional.) # First, define a group for the atoms in tip3p water molecules: group tip3p type @atom:9999 @atom:9998 # Then use "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:tipO_tipH a @angle:tipH_tipO_tipH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeTIP3P # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Init") { # -- Default styles (for solo "TIP3P_2004" water) -- units real atom_style full pair_style lj/charmm/coul/long 10.0 10.5 10.5 # Note: in the LAMMPS "peptide" example, they use these parameters: # pair_style lj/charmm/coul/long 8.0 10.0 10.0 bond_style harmonic angle_style harmonic kspace_style pppm 0.0001 #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # "TIP3P" water molecule type write_once("WARNING_PLEASE_USE_tip3p_2004_oplsaa2024.lt_INSTEAD.TXT") { Both the "tip3p_2004_oplsaa.lt" and "oplsaa.lt" files are being deprecated and will be removed soon. So in the future, please use "import tip3p_2004_oplsaa2024.lt" and "import oplsaa2024.lt" (instead of "import tip3p_2004_oplsaa.lt" and "import oplsaa.lt") in all of your .lt files. Why? All future versions of the OPLSAA force field will be given unique file names (eg "oplsaa2008.lt", "oplsaa2024.lt"). This will protect users from future changes in the @atom type numbers (which vary according to the version). This affects the TIP3P molecule type too, since this version uses OPLSAA. } moltemplate-2.22.4/moltemplate/force_fields/tip3p_2004_oplsaa2024.lt000066400000000000000000000063731505070741300250220ustar00rootroot00000000000000######################################################### # WARNING: THIS FILE HAS NOT BEEN TESTED! # (If you use this file in a simulation, please email me to let me know # if it worked. -Andrew 2014-5, (jewett dot aij at gmail dot com)) ######################################################### # There are two different versions of TIP3P: # # tip3p_1983.lt # The implementation of TIP3P used by CHARMM (I think). # tip3p_2004.lt # The newer Price & Brooks, J. Chem Phys 2004 model # # which uses long-range coulombics ######################################################### # file "tip3p_2004.lt" # # h1 h2 # \ / # o # # This is the version of "tip3p_2004.lt" suitable for use in a simulation # using the OPLSAA force field (as implemented in the "oplsaa2024.lt" file), # as described in this paper (I think): # Daniel J. Price and Charles L. Brooks III # J. Chem. Phys., 121(20): 10096 (2004) # # Note: This file was intended for use in a simulation that uses the OPLSAA # force field. This is different from the other water models included with # moltemplate (eg. "tip3p_1983.lt", "spce.lt"). Those files explicitly include # the the force-field parameters and bond geometry in the file itself. This # makes it easier to use those files in simulations that use other force fields. # However that kind of information was omitted from this file. Instead the # force field parameters and bond geometry are defined in the "oplsaa2024.lt" file. import "oplsaa2024.lt" # <-- defines @atom:9999 and @atom:9998 TIP3P inherits OPLSAA { # Atom types from "oplsaa2024.lt" # @atom:9999 <--> "TIP3P Water O" # @atom:9998 <--> "TIP3P Water H" write("Data Atoms") { $atom:o $mol:w @atom:9999 -0.834 0.0000000 0.00000 0.000000 $atom:h1 $mol:w @atom:9998 0.417 0.756950327 0.00000 0.5858822766 $atom:h2 $mol:w @atom:9998 0.417 -0.756950327 0.00000 0.5858822766 } # Note the charges (-0.834, 0.417) are ignored and will be overriden. # (Instead, the charges will be read from the "oplsaa2024.lt" file.) write("Data Bond List") { $bond:oh1 $atom:o $atom:h1 $bond:oh2 $atom:o $atom:h2 } write_once("In Settings") { # Optional: Constrain the angles and distances. # (Most implementations use this, but it is optional.) # First, define a group for the atoms in tip3p water molecules: group tip3p type @atom:9999 @atom:9998 # Then use "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeTIP3P tip3p shake 0.0001 10 100 b @bond:tipO_tipH a @angle:tipH_tipO_tipH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeTIP3P # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) } write_once("In Init") { # -- Default styles (for solo "TIP3P_2004" water) -- units real atom_style full pair_style lj/charmm/coul/long 10.0 10.5 10.5 # Note: in the LAMMPS "peptide" example, they use these parameters: # pair_style lj/charmm/coul/long 8.0 10.0 10.0 bond_style harmonic angle_style harmonic kspace_style pppm 0.0001 #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # "TIP3P" water molecule type moltemplate-2.22.4/moltemplate/force_fields/tip5p_oplsaa.lt000066400000000000000000000061251505070741300240420ustar00rootroot00000000000000# file "tip5p_oplsaa2024.lt" # # h1 h2 # \ / # o # / \ # LP1 LP2 # # This file defines the 5-site water model TIP5P # You must used a rigid-body-integrator like "fix rigid" to simulate this # molecule to prevent its shape from becoming deformed during the simulation. # (No angle, dihedral, or improper interactions have been defined.) # # Note: This file was intended for use in a simulation that uses the OPLSAA # force field. This is different from the other water models included with # moltemplate (eg. "tip3p_1983.lt", "spce.lt"). Those files explicitly include # the the force-field parameters and bond geometry in the file itself. This # means you can use those files in simulations that use any force field. # However that kind of information was omitted from this file. Instead the # force field parameters and bond geometry are defined in the "oplsaa2024.lt" file. # # Credit: This file was contributed by Cheng Chen (Queen Mary University) import "oplsaa2024.lt" #<-- defines OPLSAA and @atom:9994, @atom:9993, @atom:9992 TIP5P inherits OPLSAA { # Atom types from "oplsaa2024.lt" # @atom:9994 <--> tipO | TIP5P water O # @atom:9993 <--> tipH | TIP5P water H # @atom:9992 <--> tipL | TIP5P water L # Atom-ID Mol-ID Atom-Type charge X Y Z write("Data Atoms") { $atom:o $mol:w @atom:9994 0.0000 0.00000 0.00000 0.00000 $atom:h1 $mol:w @atom:9993 0.2410 0.00000 0.81649 0.57736 $atom:h2 $mol:w @atom:9993 0.2410 0.00000 -0.81649 0.57736 $atom:LP1 $mol:w @atom:9992 -0.2410 0.57154 0.00000 -0.404151 $atom:LP2 $mol:w @atom:9992 -0.2410 -0.57154 0.00000 -0.404151 } # Bonds are not needed since we are using fix rigid # However, when visualizing the system, sometimes it's nice to see the bonds. # If so feel free to uncomment the following lines: write("Data Bonds") { $bond:oh1 @bond:tipO_tipH $atom:o $atom:h1 $bond:oh2 @bond:tipO_tipH $atom:o $atom:h2 # $bond:oLP1 @bond:tipO_tipH $atom:o $atom:LP1 # Do you want to show bonds # $bond:oLP2 @bond:tipO_tipH $atom:o $atom:LP2 # between O and LP atoms? } write_once("In Settings") { # Define a group. We will apply "fix rigid" to the atoms # in this group to preserve the shape of each molecule. group gH2O type @atom:9994 @atom:9993 @atom:9992 # explanation: http://lammps.sandia.gov/doc/group.html } } # end of definition of "TIP5P" water molecule type write_once("WARNING_PLEASE_USE_tip5p_oplsaa2024.lt_INSTEAD.TXT") { Both the "tip5p_oplsaa.lt" and "oplsaa.lt" files are being deprecated and will be removed soon. So in the future, please use "import tip5p_oplsaa2024.lt" and "import oplsaa2024.lt" (instead of "import tip5p_oplsaa.lt" and "import oplsaa.lt") in all of your .lt files. Why? All future versions of the OPLSAA force field will be given unique file names (eg "oplsaa2008.lt", "oplsaa2024.lt"). This will protect users from future changes in the @atom type numbers (which vary according to the version). This affects the TIP5P molecule type too, since this version uses OPLSAA. } moltemplate-2.22.4/moltemplate/force_fields/tip5p_oplsaa2008.lt000066400000000000000000000041521505070741300243520ustar00rootroot00000000000000# file "tip5p_oplsaa2008.lt" # # h1 h2 # \ / # o # / \ # LP1 LP2 # # This file defines the 5-site water model TIP5P # You must used a rigid-body-integrator like "fix rigid" to simulate this # molecule to prevent its shape from becoming deformed during the simulation. # (No angle, dihedral, or improper interactions have been defined.) # # Note: This file was intended for use in a simulation that uses the OPLSAA # force field. This is different from the other water models included with # moltemplate (eg. "tip3p_1983.lt", "spce.lt"). Those files explicitly include # the the force-field parameters and bond geometry in the file itself. This # means you can use those files in simulations that use any force field. # However that kind of information was omitted from this file. Instead the # force field parameters and bond geometry are defined in the "oplsaa2008.lt" file. # # Credit: This file was contributed by Cheng Chen (Queen Mary University) import "oplsaa2008.lt" #<-- defines OPLSAA and @atom:73, @atom:74, @atom:75 TIP5P inherits OPLSAA { # Atom types from "oplsaa2008.lt" # @atom:73 <--> OW "TIP5P Water O" # @atom:74 <--> HW "TIP5P Water H" # @atom:75 <--> LP "TIP5P Water LP" # Atom-ID Mol-ID Atom-Type charge X Y Z write("Data Atoms") { $atom:o $mol:w @atom:73 0.0000 0.00000 0.00000 0.00000 $atom:h1 $mol:w @atom:74 0.2410 0.00000 0.81649 0.57736 $atom:h2 $mol:w @atom:74 0.2410 0.00000 -0.81649 0.57736 $atom:LP1 $mol:w @atom:75 -0.2410 0.57154 0.00000 -0.404151 $atom:LP2 $mol:w @atom:75 -0.2410 -0.57154 0.00000 -0.404151 } write("Data Bond List") { $bond:oh1 $atom:o $atom:h1 $bond:oh2 $atom:o $atom:h2 $bond:oLP1 $atom:o $atom:LP1 $bond:oLP2 $atom:o $atom:LP2 } write_once("In Settings") { # Define a group. We will apply "fix rigid" to the atoms # in this group to preserve the shape of each molecule. group gH2O type @atom:73 @atom:74 @atom:75 # explanation: http://lammps.sandia.gov/doc/group.html } } # end of definition of "TIP5P" water molecule type moltemplate-2.22.4/moltemplate/force_fields/tip5p_oplsaa2024.lt000066400000000000000000000046761505070741300243630ustar00rootroot00000000000000# file "tip5p_oplsaa2024.lt" # # h1 h2 # \ / # o # / \ # LP1 LP2 # # This file defines the 5-site water model TIP5P # You must used a rigid-body-integrator like "fix rigid" to simulate this # molecule to prevent its shape from becoming deformed during the simulation. # (No angle, dihedral, or improper interactions have been defined.) # # Note: This file was intended for use in a simulation that uses the OPLSAA # force field. This is different from the other water models included with # moltemplate (eg. "tip3p_1983.lt", "spce.lt"). Those files explicitly include # the the force-field parameters and bond geometry in the file itself. This # means you can use those files in simulations that use any force field. # However that kind of information was omitted from this file. Instead the # force field parameters and bond geometry are defined in the "oplsaa2024.lt" file. # # Credit: This file was contributed by Cheng Chen (Queen Mary University) import "oplsaa2024.lt" #<-- defines OPLSAA and @atom:9994, @atom:9993, @atom:9992 TIP5P inherits OPLSAA { # Atom types from "oplsaa2024.lt" # @atom:9994 <--> tipO | TIP5P water O # @atom:9993 <--> tipH | TIP5P water H # @atom:9992 <--> tipL | TIP5P water L # Atom-ID Mol-ID Atom-Type charge X Y Z write("Data Atoms") { $atom:o $mol:w @atom:9994 0.0000 0.00000 0.00000 0.00000 $atom:h1 $mol:w @atom:9993 0.2410 0.00000 0.81649 0.57736 $atom:h2 $mol:w @atom:9993 0.2410 0.00000 -0.81649 0.57736 $atom:LP1 $mol:w @atom:9992 -0.2410 0.57154 0.00000 -0.404151 $atom:LP2 $mol:w @atom:9992 -0.2410 -0.57154 0.00000 -0.404151 } # Bonds are not needed since we are using fix rigid # However, when visualizing the system, sometimes it's nice to see the bonds. # If so feel free to uncomment the following lines: write("Data Bonds") { $bond:oh1 @bond:tipO_tipH $atom:o $atom:h1 $bond:oh2 @bond:tipO_tipH $atom:o $atom:h2 # $bond:oLP1 @bond:tipO_tipH $atom:o $atom:LP1 # Do you want to show bonds # $bond:oLP2 @bond:tipO_tipH $atom:o $atom:LP2 # between O and LP atoms? } write_once("In Settings") { # Define a group. We will apply "fix rigid" to the atoms # in this group to preserve the shape of each molecule. group gH2O type @atom:9994 @atom:9993 @atom:9992 # explanation: http://lammps.sandia.gov/doc/group.html } } # end of definition of "TIP5P" water molecule type moltemplate-2.22.4/moltemplate/force_fields/trappe1998.lt000066400000000000000000000033641505070741300232720ustar00rootroot00000000000000# This file stores complete LAMMPS data for the TraPPE model of saturated # hydrocarbon chains. In this "united-atom" model, each methyl group is # represented by a single atom. Forces between "atoms" are taken from the # TraPPE force-field. (J Phys Chem B, 1998, volume 102, pp.2569-2577) TraPPE { write_once("Data Masses") { @atom:CH2 14.1707 @atom:CH3 15.2507 @atom:CH4 16.3307 } write_once("Data Angles By Type") { @angle:backbone @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated } write_once("Data Dihedrals By Type") { @dihedral:backbone @atom:CH? @atom:CH? @atom:CH? @atom:CH? @bond:saturated @bond:saturated @bond:saturated } write_once("In Settings") { pair_coeff @atom:CH2 @atom:CH2 lj/cut 0.091411522 3.95 pair_coeff @atom:CH3 @atom:CH3 lj/cut 0.194746286 3.75 pair_coeff @atom:CH4 @atom:CH4 lj/cut 0.294106636 3.73 bond_coeff @bond:saturated harmonic 120.0 1.54 angle_coeff @angle:backbone harmonic 62.0022 114 dihedral_coeff @dihedral:backbone opls 1.411036 -0.271016 3.145034 0.0 } # Optional: Create a group corresponding to atoms used by the TraPPE force- # field. (This is useful if you mix force-fields together.) write_once("In Settings") { group TraPPE type @atom:CH2 @atom:CH3 @atom:CH4 } write_once("In Init") { # -- Default styles for "TraPPE" -- units real atom_style full # (Hybrid force field styles were used for portability.) bond_style hybrid harmonic angle_style hybrid harmonic dihedral_style hybrid opls improper_style none pair_style hybrid lj/cut 11.0 pair_modify mix arithmetic special_bonds lj 0.0 0.0 0.0 } } # class TraPPE moltemplate-2.22.4/moltemplate/force_fields/watmw.lt000066400000000000000000000052621505070741300226020ustar00rootroot00000000000000# This file stores LAMMPS data for the "mW" water model. # (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016) # # In this model, each water molecule is represented by a single "mW" particle. # These particles interact with their neighbors via 3-body Stillinger-Weber # forces whose parameters are tuned to mimic directional hydrogen-bonding # in liquid water (as well as hexagonal ice, type II ice, and # low-density super-cooled liquid/amorphous water phases). #### # # NOTE: THIS FILE IS INTENDED FOR SIMULATIONS OF PURE WATER ONLY. # IF YOU HAVE OTHER TYPES OF ATOMS IN YOUR SYSTEM (BESIDES WATER), # YOU MUST REPLACE THIS LINE: # # pair_coeff * * sw system.in.sw mW # # WITH THIS LINE (or something similar): # # pair_coeff * * sw system.in.sw mW NULL NULL NULL #<-(mW, 3 OTHER ATOM TYPES) # # ...IN THE FILE BELOW. # # (Note:The number of "NULL" entries in the list should match the # number of other atom types defined somewhere in your simulation. # In the "3bodyWater+hydrocarbons_MW+TraPPE" example, there are 3 # types of carbon defined in "trappe1998.lt", so "NULL" appears 3 times. #### WatMW { write("Data Atoms") { $atom:mw $mol:. @atom:MW 0.0 0.0 0.0 0.0 } write_once("Data Masses") { @atom:MW 18.02 } write_once("system.in.sw") { mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0 } write_once("In Init") { # -- Default styles for "WatMW" -- units real pair_style hybrid sw # ("hybrid sw" = same as "sw" but more flexible) } write_once("In Settings") { # --Now indicate which atom type(s) are simulated using the "sw" pair style pair_coeff * * sw system.in.sw mW # SEE COMMENT ABOVE # -- LAMMPS does not understand molemlate syntax, so the atoms # -- are identified by order in the list, not by name. (Here, the "mW" # -- refers to to an identifier in the system.in.sw file, not watmw.lt.) # -- This command says that the first atom type corresponds to the "mW" # -- atom in system.in.sw, and to ignore the remaining three atom types # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt. # -- We don't want to use the "sw" force field for interactions involving # -- these atom types, so we put "NULL" there.) # -- Note: For this to work, you should probably run moltemplate this way: # -- moltemplate.sh -a "@atom:WatMW/MW 1" system.lt # -- This assigns the atom type named @atom:WatMW/MW to 1 (the first atom) } # -- optional -- write_once("In Settings") { group WatMW type @atom:MW #(Atoms of this type belong to the "WatMW" group) } } # WatMW moltemplate-2.22.4/moltemplate/genpoly_lt.py000077500000000000000000001473441505070741300212170ustar00rootroot00000000000000#!/usr/bin/env python3 # Author: Andrew Jewett (jewett.aij at g mail) # License: MIT License (See LICENSE.md) # Copyright (c) 2017, California Institute of Technology # All rights reserved. """ Generate a moltemplate (.lt) file containing a definition of a polymer molecule whose monomers are located at the positions specified in "coords.raw" (a 3-column text file). Monomers will be rotated so that they point in the direction connecting neighbors (r[i+1]-r[i]) The user can specify the subunits to use when building the polymer, the atoms to to build bonds (and angles, and dihedrals) between monomers and the helical pitch of the polymer. The output of this program is a text file in moltemplate (.lt) format containing the sequence of moltemplate commands needed to build this polymer molecule(s). (One must then run moltemplate on this file to build the LAMMPS simulation files.) Multiple Polymers: To make it easier to create polymer melts, multiple polymers can be created from coordinates in the same file by using the "-cuts" command line argument. Encapsulation: If the "-polymer-name PolyName" command line option is given, then these moltemplate commands will be nested within the definition of a moltemplate object (named "PolyName", in this example. Later in your moltemplate files, you must remember to instantiate a copy of this moltemplate object using a command like "polymer = new PolyName" Atoms within this object will share the same molecule-ID number.) If multiple polymers are requested, then each of them will have their own polymer object. """ g_usage_msg = """ Usage: genpoly_lt.py \\ [-polymer-name pname] \\ [-monomer-name mname] \\ [-sequence sequence.txt] \\ [-bond a1 a2] \\ [-bond btype a1 a2] \\ [-angle atype a1 a2 a3 i1 i2 i3] \\ [-dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4] \\ [-improper itype a1 a2 a3 a4 i1 i2 i3 i4] \\ [-inherits ForceFieldObject] \\ [-header "import \"monomer.lt\""] \\ [-helix deltaphi] \\ [-axis x,y,z] \\ [-circular yes/no/connected] \\ [-cuts cuts.txt] \\ [-polymer-directions polarities.txt \\ [-dir-indices ia ib] \\ [-padding paddingX,paddingY,paddingZ] \\ < coords.raw > polymer.lt """ import sys import random from math import * class InputError(Exception): """ A generic exception object containing a string for error reporting. (Raising this exception implies that the caller has provided a faulty input file or argument.) """ def __init__(self, err_msg): self.err_msg = err_msg def __str__(self): return self.err_msg def __repr__(self): return str(self) class GPSettings(object): def __init__(self): self.infile_name = '' self.direction_orig = [1.0, 0.0, 0.0] self.is_circular = False self.connect_ends = False self.delta_phi = 0.0 #self.header = 'import \"forcefield.lt\"' self.header = '' self.name_monomer = 'Monomer' self.name_sequence_file = '' self.name_sequence_multi = [] self.name_polymer = '' self.inherits = '' self.dir_index_offsets = (-1,1) self.cuts = [] self.reverse_polymer_directions = [] self.box_padding = None self.bonds_name = [] self.bonds_type = [] self.bonds_atoms = [] self.bonds_index_offsets = [] self.bonds_name_notype = [] self.bonds_atoms_notype = [] self.bonds_index_offsets_notype = [] self.angles_name = [] self.angles_type = [] self.angles_atoms = [] self.angles_index_offsets = [] self.dihedrals_name = [] self.dihedrals_type = [] self.dihedrals_atoms = [] self.dihedrals_index_offsets = [] self.impropers_name = [] self.impropers_type = [] self.impropers_atoms = [] self.impropers_index_offsets = [] self.helix_angles_file = '' self.orientations_file = '' self.orientations_use_quats = False def ParseArgs(self, argv): i = 1 while i < len(argv): #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') if ((argv[i].lower() == '-in') or (argv[i].lower() == '-i')): if i + 1 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by a file name.\n') self.infile_name = argv[i + 1] del(argv[i:i + 2]) elif argv[i].lower() == '-bond': if i + 2 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by at 2 or 3 strings.\n') has_third_arg = True if ((i + 3 >= len(argv)) or (argv[i+3][0:1] == '-')): has_third_arg = False # Did the user specify the type of the bond? if has_third_arg: # then the type was specified (put in "Data Bonds") self.bonds_type.append(argv[i + 1]) self.bonds_atoms.append((argv[i + 2], argv[i + 3])) self.bonds_index_offsets.append((0, 1)) del(argv[i:i + 4]) else: # then the type was not specified (put in "Data Bond List") self.bonds_atoms_notype.append((argv[i + 1], argv[i + 2])) self.bonds_index_offsets_notype.append((0, 1)) del(argv[i:i + 3]) elif argv[i].lower() == '-angle': if i + 7 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by 4 strings and 3 integers.\n') # self.angles_name.append(argv[i+1]) self.angles_type.append(argv[i + 1]) self.angles_atoms.append((argv[i + 2], argv[i + 3], argv[i + 4])) self.angles_index_offsets.append((int(argv[i + 5]), int(argv[i + 6]), int(argv[i + 7]))) if ((self.angles_index_offsets[-1][0] < 0) or (self.angles_index_offsets[-1][1] < 0) or (self.angles_index_offsets[-1][2] < 0)): raise InputError( 'Error: ' + argv[i] + ' indices (i1 i2 i3) must be >= 0\n') del(argv[i:i + 8]) elif argv[i].lower() == '-dihedral': if i + 9 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by 5 strings and 4 integers.\n') # self.dihedrals_name.append(argv[i+1]) self.dihedrals_type.append(argv[i + 1]) self.dihedrals_atoms.append((argv[i + 2], argv[i + 3], argv[i + 4], argv[i + 5])) self.dihedrals_index_offsets.append((int(argv[i + 6]), int(argv[i + 7]), int(argv[i + 8]), int(argv[i + 9]))) if ((self.dihedrals_index_offsets[-1][0] < 0) or (self.dihedrals_index_offsets[-1][1] < 0) or (self.dihedrals_index_offsets[-1][2] < 0) or (self.dihedrals_index_offsets[-1][3] < 0)): raise InputError( 'Error: ' + argv[i] + ' indices (i1 i2 i3 i4) must be >= 0\n') del(argv[i:i + 10]) elif argv[i].lower() == '-improper': if i + 9 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by 5 strings and 4 integers.\n') # self.impropers_name.append(argv[i+1]) self.impropers_type.append(argv[i + 1]) self.impropers_atoms.append((argv[i + 2], argv[i + 3], argv[i + 4], argv[i + 5])) self.impropers_index_offsets.append((int(argv[i + 6]), int(argv[i + 7]), int(argv[i + 8]), int(argv[i + 9]))) if ((self.impropers_index_offsets[-1][0] < 0) or (self.impropers_index_offsets[-1][1] < 0) or (self.impropers_index_offsets[-1][2] < 0) or (self.impropers_index_offsets[-1][3] < 0)): raise InputError( 'Error: ' + argv[i] + ' indices (i1 i2 i3 i4) must be >= 0\n') del(argv[i:i + 10]) elif (argv[i].lower() == '-monomer-name'): if i + 1 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by a string\n') self.name_monomer = argv[i + 1] del(argv[i:i + 2]) elif (argv[i].lower() == '-sequence'): if i + 1 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by a file name\n') self.name_sequence_file = argv[i + 1] del(argv[i:i + 2]) elif (argv[i].lower() == '-cuts'): if i + 1 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by a file name\n') try: f = open(argv[i + 1], "r") except IOError: raise InputError( 'Error: File "' + argv[i + 1] + '" could not be opened for reading\n') for line_orig in f: line = line_orig.strip() ic = line.find('#') if ic != -1: line = line[:ic] else: line = line.strip() if len(line) > 0: try: self.cuts.append(int(line)) except ValueError: raise InputError( 'Error: file ' + argv[i + 1] + ' should contain only nonnegative integers.\n') del(argv[i:i + 2]) elif (argv[i].lower() == '-polymer-directions'): if i + 1 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by a file name\n') try: f = open(argv[i + 1], "r") except IOError: raise InputError( 'Error: File "' + argv[i + 1] + '" could not be opened for reading\n') for line_orig in f: line = line_orig.strip() ic = line.find('#') if ic != -1: line = line[:ic] else: line = line.strip() if len(line) > 0: try: entry = line if ((entry == '1') or (entry == '+1') or (entry == 'true') or (entry == 'increasing')): self.reverse_polymer_directions.append(False) else: self.reverse_polymer_directions.append(True) except ValueError: raise InputError( 'Error: file ' + argv[i + 1] + ' should contain only \"+1\" or \"-1\" on each line.\n') del(argv[i:i + 2]) elif (argv[i].lower() == '-polymer-name'): if i + 1 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by a string\n') self.name_polymer = argv[i + 1] del(argv[i:i + 2]) elif (argv[i].lower() == '-inherits'): if i + 1 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by a string\n') self.inherits = argv[i + 1] if self.inherits.find('inherits ') == 0: self.inherits = ' ' + self.inherits else: self.inherits = ' inherits ' + self.inherits if self.name_polymer == '': self.name_polymer = 'Polymer' # supply a default name del(argv[i:i + 2]) elif (argv[i].lower() == '-header'): if i + 1 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by a string (usually in quotes)\n') if self.header != '': self.header += '\n' self.header += argv[i + 1] del(argv[i:i + 2]) elif argv[i].lower() == '-axis': if i + 1 >= len(argv): raise InputError('Error: The ' + argv[i] + ' flag should be followed ' + 'by 3 numbers separated by commas (no spaces)\n') self.direction_orig = list(map(float, argv[i + 1].split(','))) del(argv[i:i + 2]) elif argv[i].lower() == '-circular': if i + 1 >= len(argv): raise InputError('Error: The ' + argv[i] + ' flag should be followed by an argument\n' + ' ("yes", "no", or "connected")\n') if argv[i + 1].lower() == 'yes': self.connect_ends = True self.is_circular = True elif argv[i + 1].lower() == 'connected': self.connect_ends = True self.is_circular = False elif argv[i + 1].lower() == 'no': self.connect_ends = False self.is_circular = False else: raise InputError('Error: The ' + argv[i] + ' flag should be followed by an argument\n' + ' ("yes", "no", or "connected")\n') del(argv[i:i + 2]) elif argv[i].lower() == '-helix': if i + 1 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by a number (angle in degrees)\n') self.delta_phi = float(argv[i + 1]) del(argv[i:i + 2]) elif (argv[i].lower() == '-dir-indices'): if i + 2 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by two integers\n') self.dir_index_offsets = (int(argv[i + 1]), int(argv[i + 2])) if self.dir_index_offsets[0] == self.dir_index_offsets[1]: raise InputError( 'Error: The two numbers following ' + argv[i] + ' must not be equal.\n') del(argv[i:i + 3]) elif ((argv[i].lower() == '-padding') or (argv[i].lower() == '-box')): if i + 1 >= len(argv): raise InputError('Error: The ' + argv[i] + ' flag should be followed\n' + 'by 3 numbers separated by commas (no spaces)\n') self.box_padding = list(map(float, argv[i + 1].split(','))) if len(self.box_padding) == 1: self.box_padding = [self.box_padding] * 3 del(argv[i:i + 2]) elif (argv[i].lower() in ('-orientations','-orientations')): self.orientations_file = argv[i+1] self.orientations_use_quats = False del(argv[i:i + 2]) elif (argv[i].lower() in ('-quaternion','-quaternions')): self.orientations_file = argv[i+1] self.orientations_use_quats = True del(argv[i:i + 2]) elif (argv[i].lower() in ('-helix-angle','-helix-angles')): self.helix_angles_file = argv[i+1] del(argv[i:i + 2]) # elif ((argv[i][0] == '-') and (__name__ == '__main__')): # # raise InputError('Error('+g_program_name+'):\n'+\ # 'Unrecogized command line argument \"'+argv[i]+\ # '\"\n\n'+\ # __doc__) else: i += 1 class WrapPeriodic(object): """ Wrap() calculates the remainder of i % N. It turns out to be convenient to do this multiple times and later query whether i/N != 0 in any of them once (by checking bounds_err). """ bounds_err = False @classmethod def Wrap(obj, i, N): if i // N != 0: obj.bounds_err = True return i % N def WrapF(obj, x, L): i = floor(x / L) if i != 0: obj.bounds_err = True return x - i * L class GenPoly(object): """ Read coordinates from a file, and generate a list of \"new\" commands in moltemplate format with the position of each monomer located at these positions, oriented appropriately, with bonds (and angles, dihedrals, etc...) connecting successive monomers together. By default, only a single polymer is created. However this class can create multiple polymers of different lengths. The list of coordinates for each polymer are saved separately within the "self.coords_multi" member. """ def __init__(self): self.settings = GPSettings() self.coords_multi = [] # a list-of-list-of-lists of numbers Nxnx3 self.name_sequence_multi = [] self.direction_vects = [] self.box_bounds_min = None self.box_bounds_max = None self.N = 0 self.orientations_multi = [] self.helix_angles_multi = [] def ParseArgs(self, argv): """ parse the argument list """ # The command above will remove arguments from argv which are # understood by GPSettings.ParseArgs(argv). # The remaining arguments will be handled below. self.settings.ParseArgs(argv) # ---- Parsing is finished. Now load files and cleanup. ---- if self.settings.infile_name != '': infile = open(self.settings.infile_name, 'r') self.coords_multi = self.ReadCoords(infile) infile.close() if ((len(self.settings.reverse_polymer_directions) != 0) and (len(self.settings.reverse_polymer_directions) != len(self.cuts) + 1)): raise InputError('Error: The number of entries in the file you supplied to "-polymer-directions"\n' ' does not equal the number of polymers (which is either 1, or 1 + the\n' ' number of entries in the file you supplied to "-cuts", if applicable)\n') for b in range(0, len(self.settings.bonds_type)): if len(self.settings.bonds_type) > 1: self.settings.bonds_name.append('genp_bond' + str(b + 1) + '_') else: self.settings.bonds_name.append('genp_bond_') for b in range(0, len(self.settings.bonds_atoms_notype)): if len(self.settings.bonds_atoms_notype) > 1: self.settings.bonds_name_notype.append('genp_bond_nt' + str(b + 1) + '_') else: self.settings.bonds_name_notype.append('genp_bond_nt') for b in range(0, len(self.settings.angles_type)): if len(self.settings.angles_type) > 1: self.settings.angles_name.append('genp_angle' + str(b + 1) + '_') else: self.settings.angles_name.append('genp_angle_') for b in range(0, len(self.settings.dihedrals_type)): if len(self.settings.dihedrals_type) > 1: self.settings.dihedrals_name.append('genp_dihedral' + str(b + 1) + '_') else: self.settings.dihedrals_name.append('genp_dihedral_') for b in range(0, len(self.settings.impropers_type)): if len(self.settings.impropers_type) > 1: self.settings.impropers_name.append('genp_improper' + str(b + 1) + '_') else: self.settings.impropers_name.append('genp_improper_') # Did the user ask us to read a custom sequence of monomer type names? name_sequence_file = None if isinstance(self.settings.name_sequence_file, str): if self.settings.name_sequence_file != '': name_sequence_file = open(self.settings.name_sequence_file,'r') if name_sequence_file: # Note: This will fill the contents of self.name_sequence_multi self.ReadSequence(name_sequence_file) # Did the user specify a file with a list of orientations? orientations_file = None if isinstance(self.settings.orientations_file, str): if self.settings.orientations_file != '': orientations_file = open(self.settings.orientations_file, 'r') else: orientations_file = self.settings.orientations_file if orientations_file: if self.settings.orientations_use_quats: self.orientations_multi = self.ReadCoords(orientations_file, 4) else: self.orientations_multi = self.ReadCoords(orientations_file, 9) # Did the user specify a file with a list of helix angles? helix_angles_file = None if isinstance(self.settings.helix_angles_file, str): if self.settings.helix_angles_file != '': helix_angles_file = open(self.settings.helix_angles_file, 'r') else: helix_angles_file = self.settings.helix_angles_file if helix_angles_file: self.helix_angles_multi = self.ReadCoords(self.settings.helix_angles_file, 1) # Because I borrowed the ReadCoords() function to read the file, # each "angle" is ended up being a list containing only one element # (the angle). Convert this list into the number stored there. for i in range(0, len(self.helix_angles_multi)): for j in range(0, len(self.helix_angles_multi[i])): assert(len(self.helix_angles_multi[i][j]) == 1) self.helix_angles_multi[i][j] = self.helix_angles_multi[i][j][0] def ReadCoords(self, infile, ncolumns=3): """ Read x y z coordinates from a multi-column ASCII text file. Store the coordinates in the self.coords_multi[][][] list. (Note: Information stored in self.settings.cuts and self.settings.reverse_polymer_directions is used to split the coordinate list into multiple lists and to determine the order that coordinates are read.) This function can also be used to read other (multi-column) ASCII text files by overriding the default value for "ncolumns". (For example, to read files with 4 numbers on each line, set ncolumns=4.) """ filename = '' if isinstance(infile, str): filename = infile try: infile = open(filename, 'r') except IOError: raise InputError( 'Error: file ' + filename + ' could not be opened for reading\n') coords_multi = [] # (do not confuse this with "self.coords_multi") coords = [] lines = infile.readlines() for i in range(0, len(lines)): tokens = lines[i].strip().split() if (len(tokens) == ncolumns): coords.append(list(map(float, tokens))) self.N = len(coords) if self.N < 2: err_msg = 'Error: Coordinate file must have at least 2 positions' raise InputError(err_msg+'.\n') # Did the caller ask us to split the polymer into multiple polymers? if len(self.settings.cuts) > 0: self.settings.cuts.append(self.N) self.settings.cuts.sort() i = 0 for j in self.settings.cuts: if ((j-i < 1) or (j > self.N)): err_msg = 'Error in "-cuts" argument: You have bad numbers in the "-cuts" file. This\n' + \ ' could cause one or more the polymers to have zero length. The numbers\n' + \ ' in the "-cuts" file must be in increasing order and must be in\n' + \ ' the range from 1 to N-1 (where "N" is the sum of the number of monomers\n' + \ ' in all of the polymers, which is '+str(self.N)+' in this case).\n' + \ ' No integer can be listed more than once.\n' raise InputError(err_msg+'.\n') coords_multi.append(coords[i:j]) i = j else: coords_multi.append(coords) # Did the caller ask us to reverse the direction of any polymers? for i in range(0, len(self.settings.reverse_polymer_directions)): assert(i < len(self.coords_multi)) if self.settings.reverse_polymer_directions[i]: self.coords_multi[i].reverse() if filename != '': # Then we opened a new file with that name. We should close it now. infile.close() return coords_multi def ReadSequence(self, infile): """ Read a sequence of monomer type names from a file. This function is similar to ReadCoords(). """ name_sequence = [] filename = '' if isinstance(infile, str): filename = infile try: infile = open(filename, 'r') except IOError: raise InputError( 'Error: file ' + filename + ' could not be opened for reading\n') for line_orig in infile: line = line_orig.strip() ic = line.find('#') if ic != -1: line = line[:ic] else: line = line.strip() if len(line) > 0: name_sequence.append(line) N = len(name_sequence) # Did the caller ask us to split the polymer into multiple polymers? if len(self.settings.cuts) > 0: if (self.settings.cuts[-1] < N): self.settings.cuts.append(N) self.settings.cuts.sort() i = 0 for j in self.settings.cuts: self.name_sequence_multi.append(name_sequence[i:j]) i = j else: self.name_sequence_multi.append(name_sequence) # Did the caller ask us to reverse the direction of any polymers? for i in range(0, len(self.settings.reverse_polymer_directions)): if self.settings.reverse_polymer_directions[i]: self.name_sequence_multi[i].reverse() if filename != '': # Then we opened a new file with that name. We should close it now. infile.close() def ChooseDirections(self, coords): """ Calculate the direction each monomer subunit should be pointing at: """ N = len(coords) if N == 1: self.direction_vects = [[1.0, 0.0, 0.0]] return self.direction_vects = [[0.0, 0.0, 0.0] for i in range(0, N + 1)] if self.settings.is_circular: for i in range(0, N): # By default, the direction that monomer "i" is pointing is # determined by the position of the monomers before and after it # (at index i-1, and i+1). More generally, we allow the user # to choose what these offsets are ("dir_index_offsets[") ia = WrapPeriodic.Wrap(i + self.settings.dir_index_offsets[0], N) ib = WrapPeriodic.Wrap(i + self.settings.dir_index_offsets[1], N) for d in range(0, 3): self.direction_vects[i][d] = coords[ib][d] - coords[ia][d] else: for i in range(1, N - 1): for d in range(0, 3): self.direction_vects[i][d] = (coords[i + self.settings.dir_index_offsets[1]][d] - coords[i + self.settings.dir_index_offsets[0]][d]) for d in range(0, 3): self.direction_vects[0][d] = coords[1][d] - coords[0][d] self.direction_vects[N-1][d] = coords[N-1][d] - coords[N-2][d] # Optional: normalize the direction vectors for i in range(0, N): direction_len = 0.0 for d in range(0, 3): direction_len += (self.direction_vects[i][d])**2 direction_len = sqrt(direction_len) for d in range(0, 3): self.direction_vects[i][d] /= direction_len # Special case: self.direction_vects[-1] is the direction that the original monomer # in "monomer.lt" was pointing. (By default, 1,0,0 <--> the "x" # direction) self.direction_vects[-1] = self.settings.direction_orig def WriteLTFile(self, outfile): """ Write an moltemplate (.lt) file containing the definition of this polymer object. (If multiple polymer objects were requested by the user (using the -cuts argument), then their definitions will appear nested within this object, and each of them will be instantiated once when the parent object is instantiated.) """ # make sure len(self.orientations_multi) == len(self.coords_multi) if len(self.orientations_multi) == 0: self.orientations_multi = [[] for entry in self.coords_multi] # make sure len(self.helix_angles_multi) == len(self.coords_multi) if len(self.helix_angles_multi) == 0: self.helix_angles_multi = [[] for entry in self.coords_multi] outfile.write(self.settings.header + "\n\n\n") if len(self.coords_multi) == 1: self.WritePolymer(outfile, self.settings.name_polymer + self.settings.inherits, self.coords_multi[0], self.name_sequence_multi[0], self.orientations_multi[0], self.helix_angles_multi[0]) else: if self.settings.name_polymer != '': outfile.write(self.settings.name_polymer + " {\n\n") outfile.write('# Definitions of individual polymers to follow\n\n') for i in range(0, len(self.coords_multi)): # insert ".../" in front of the inherits string ih_str = self.settings.inherits ih = ih_str.find('inherits ') if ih != -1: ih += len('inherits ') ih_str = ih_str[0:ih] + '.../' + ih_str[ih:] self.WritePolymer(outfile, self.settings.name_polymer + '_sub' + str(i + 1) + ih_str, self.coords_multi[i], self.name_sequence_multi[i], self.orientations_multi[i], self.helix_angles_multi[i]) outfile.write('\n\n') outfile.write('# Now instantiate all the polymers (once each)\n\n') for i in range(0, len(self.coords_multi)): outfile.write('polymers[' + str(i) + '] = new ' + self.settings.name_polymer + '_sub' + str(i + 1) + '\n') if self.settings.name_polymer != '': outfile.write('\n\n' '} # ' + self.settings.name_polymer + '\n\n') if self.settings.box_padding != None: for i in range(0, len(self.coords_multi)): # calculate the box big enough to collectively enclose # all of the coordinates (even multiple coordinate sets) self.CalcBoxBoundaries(self.coords_multi[i]) self.WriteBoxBoundaries(outfile) def WritePolymer(self, outfile, name_polymer, coords, names_monomers, orientations=[], helix_angles=[]): """ Write a single polymer object to a file. This function is invoked by WriteLTFile() """ N = len(coords) self.ChooseDirections(coords) if name_polymer != '': outfile.write(name_polymer + ' {\n' '\n\n\n' ' create_var {$mol}\n' ' # The line above forces all monomer subunits to share the same molecule-ID\n' ' # (Note: The molecule-ID number is optional and is usually ignored by LAMMPS.)\n\n\n\n') outfile.write(""" # ----- list of monomers: ----- # # (Note: move(), rot(), and rotvv() commands control the position # of each monomer. (See the moltemplate manual for an explanation # of what they do.) Commands enclosed in push() are cumulative # and remain in effect until removed by pop().) """ ) outfile.write(" push(move(0,0,0))\n") phi = 0.0 for i in range(0, N): #im1 = i-1 # if im1 < 0 or self.settings.connect_ends: # if im1 < 0: # im1 += N outfile.write(" pop()\n") if len(orientations) > 0: assert(len(orientations) == N) if self.settings.orientations_use_quats: assert(len(orientations[i]) == 4) outfile.write(" push(quat(" + str(orientations[i][0]) + "," + str(orientations[i][1]) + "," + str(orientations[i][2]) + "," + str(orientations[i][3]) + "))\n") else: assert(len(orientations[i]) == 9) outfile.write(" push(matrix(" + str(orientations[i][0]) + "," + str(orientations[i][1]) + "," + str(orientations[i][2]) + "," + str(orientations[i][3]) + "," + str(orientations[i][4]) + "," + str(orientations[i][5]) + "," + str(orientations[i][6]) + "," + str(orientations[i][7]) + "," + str(orientations[i][8]) + "))\n") else: # Otherwise, if no orientations were explicitly specified, then # infer the orientation from the direction of the displacement. outfile.write(" push(rotvv(" + str(self.direction_vects[i - 1][0]) + "," + str(self.direction_vects[i - 1][1]) + "," + str(self.direction_vects[i - 1][2]) + "," + str(self.direction_vects[i][0]) + "," + str(self.direction_vects[i][1]) + "," + str(self.direction_vects[i][2]) + "))\n") outfile.write(" push(move(" + str(coords[i][0]) + "," + str(coords[i][1]) + "," + str(coords[i][2]) + "))\n") outfile.write(" mon[" + str(i) + "] = new " + names_monomers[i]) # If requested, apply additional rotations about the polymer axis phi = 0.0 if len(helix_angles) > 0: phi += helix_angles[i] elif self.settings.delta_phi != 0.0: phi = i * self.settings.delta_phi # Recall that self.direction_vects[-1] = # self.settings.direction_orig (usually 1,0,0) outfile.write(".rot(" + str(phi) + "," + str(self.settings.direction_orig[0]) + "," + str(self.settings.direction_orig[1]) + "," + str(self.settings.direction_orig[2]) + ")\n") if len(orientations) > 0: outfile.write(" pop()\n") outfile.write(" pop()\n") if len(orientations) == 0: outfile.write(" pop()\n"*N) assert(len(self.settings.bonds_name) == len(self.settings.bonds_type) == len(self.settings.bonds_atoms) == len(self.settings.bonds_index_offsets)) if len(self.settings.bonds_type) > 0: outfile.write("\n" "\n" " write(\"Data Bonds\") {\n") WrapPeriodic.bounds_err = False for i in range(0, N): test = False for b in range(0, len(self.settings.bonds_type)): I = i + self.settings.bonds_index_offsets[b][0] J = i + self.settings.bonds_index_offsets[b][1] I = WrapPeriodic.Wrap(I, N) J = WrapPeriodic.Wrap(J, N) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue outfile.write( " $bond:" + self.settings.bonds_name[b] + str(i + 1)) outfile.write(" @bond:" + self.settings.bonds_type[b] + " $atom:mon[" + str(I) + "]/" + self.settings.bonds_atoms[ b][0] + " $atom:mon[" + str(J) + "]/" + self.settings.bonds_atoms[b][1] + "\n") if len(self.settings.bonds_type) > 0: outfile.write(" } # write(\"Data Bonds\") {...\n\n\n") assert(len(self.settings.bonds_name_notype) == len(self.settings.bonds_atoms_notype) == len(self.settings.bonds_index_offsets_notype)) if len(self.settings.bonds_atoms_notype) > 0: outfile.write("\n" "\n" " write(\"Data Bond List\") {\n") WrapPeriodic.bounds_err = False for i in range(0, N): test = False for b in range(0, len(self.settings.bonds_atoms_notype)): I = i + self.settings.bonds_index_offsets_notype[b][0] J = i + self.settings.bonds_index_offsets_notype[b][1] I = WrapPeriodic.Wrap(I, N) J = WrapPeriodic.Wrap(J, N) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue outfile.write( " $bond:" + self.settings.bonds_name_notype[b] + str(i + 1)) outfile.write(" $atom:mon[" + str(I) + "]/" + self.settings.bonds_atoms_notype[ b][0] + " $atom:mon[" + str(J) + "]/" + self.settings.bonds_atoms_notype[b][1] + "\n") if len(self.settings.bonds_atoms_notype) > 0: outfile.write(" } # write(\"Data Bond List\") {...\n\n\n") assert(len(self.settings.angles_name) == len(self.settings.angles_type) == len(self.settings.angles_atoms) == len(self.settings.angles_index_offsets)) if len(self.settings.angles_type) > 0: outfile.write("\n" "\n" " write(\"Data Angles\") {\n") for i in range(0, N): for b in range(0, len(self.settings.angles_type)): I = i + self.settings.angles_index_offsets[b][0] J = i + self.settings.angles_index_offsets[b][1] K = i + self.settings.angles_index_offsets[b][2] I = WrapPeriodic.Wrap(I, N) J = WrapPeriodic.Wrap(J, N) K = WrapPeriodic.Wrap(K, N) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue outfile.write( " $angle:" + self.settings.angles_name[b] + str(i + 1)) outfile.write(" @angle:" + self.settings.angles_type[b] + " $atom:mon[" + str(I) + "]/" + self.settings.angles_atoms[b][0] + " $atom:mon[" + str(J) + "]/" + self.settings.angles_atoms[b][1] + " $atom:mon[" + str(K) + "]/" + self.settings.angles_atoms[b][2] + "\n") if len(self.settings.angles_type) > 0: outfile.write(" } # write(\"Data Angles\") {...\n\n\n") assert(len(self.settings.dihedrals_name) == len(self.settings.dihedrals_type) == len(self.settings.dihedrals_atoms) == len(self.settings.dihedrals_index_offsets)) if len(self.settings.dihedrals_type) > 0: outfile.write("\n" "\n" " write(\"Data Dihedrals\") {\n") for i in range(0, N): for b in range(0, len(self.settings.dihedrals_type)): I = i + self.settings.dihedrals_index_offsets[b][0] J = i + self.settings.dihedrals_index_offsets[b][1] K = i + self.settings.dihedrals_index_offsets[b][2] L = i + self.settings.dihedrals_index_offsets[b][3] I = WrapPeriodic.Wrap(I, N) J = WrapPeriodic.Wrap(J, N) K = WrapPeriodic.Wrap(K, N) L = WrapPeriodic.Wrap(L, N) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue outfile.write(" $dihedral:" + self.settings.dihedrals_name[b] + str(i + 1)) outfile.write(" @dihedral:" + self.settings.dihedrals_type[b] + " $atom:mon[" + str(I) + "]/" + self.settings.dihedrals_atoms[b][0] + " $atom:mon[" + str(J) + "]/" + self.settings.dihedrals_atoms[b][1] + " $atom:mon[" + str(K) + "]/" + self.settings.dihedrals_atoms[b][2] + " $atom:mon[" + str(L) + "]/" + self.settings.dihedrals_atoms[b][3] + "\n") if len(self.settings.dihedrals_type) > 0: outfile.write(" } # write(\"Data Dihedrals\") {...\n\n\n") assert(len(self.settings.impropers_name) == len(self.settings.impropers_type) == len(self.settings.impropers_atoms) == len(self.settings.impropers_index_offsets)) if len(self.settings.impropers_type) > 0: outfile.write("\n" "\n" " write(\"Data Impropers\") {\n") for i in range(0, N): for b in range(0, len(self.settings.impropers_type)): I = i + self.settings.impropers_index_offsets[b][0] J = i + self.settings.impropers_index_offsets[b][1] K = i + self.settings.impropers_index_offsets[b][2] L = i + self.settings.impropers_index_offsets[b][3] I = WrapPeriodic.Wrap(I, N) J = WrapPeriodic.Wrap(J, N) K = WrapPeriodic.Wrap(K, N) L = WrapPeriodic.Wrap(L, N) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue outfile.write(" $improper:" + self.settings.impropers_name[b] + str(i + 1)) outfile.write(" @improper:" + self.settings.impropers_type[b] + " $atom:mon[" + str(I) + "]/" + self.settings.impropers_atoms[b][0] + " $atom:mon[" + str(J) + "]/" + self.settings.impropers_atoms[b][1] + " $atom:mon[" + str(K) + "]/" + self.settings.impropers_atoms[b][2] + " $atom:mon[" + str(L) + "]/" + self.settings.impropers_atoms[b][3] + "\n") if len(self.settings.impropers_type) > 0: outfile.write(" } # write(\"Data Impropers\") {...\n\n\n") if name_polymer != '': outfile.write("} # " + name_polymer + "\n\n\n\n") def CalcBoxBoundaries(self, coords): N = len(coords) for i in range(0, N): for d in range(0, 3): if not self.box_bounds_min: assert(not self.box_bounds_max) self.box_bounds_min = [xd for xd in coords[i]] self.box_bounds_max = [xd for xd in coords[i]] else: if coords[i][d] > self.box_bounds_max[d]: self.box_bounds_max[d] = coords[i][d] if coords[i][d] < self.box_bounds_min[d]: self.box_bounds_min[d] = coords[i][d] def WriteBoxBoundaries(self, outfile): for d in range(0, 3): self.box_bounds_min[d] -= self.settings.box_padding[d] self.box_bounds_max[d] += self.settings.box_padding[d] outfile.write("\n# ---------------- simulation box -----------------\n" "# Now define a box big enough to hold a polymer with this (initial) shape\n" "# (The user can override this later on. This is the default box size.)" "\n\n" "write_once(\"Data Boundary\") {\n" + str(self.box_bounds_min[0]) + " " + str(self.box_bounds_max[0]) + " xlo xhi\n" + str(self.box_bounds_min[1]) + " " + str(self.box_bounds_max[1]) + " ylo yhi\n" + str(self.box_bounds_min[2]) + " " + str(self.box_bounds_max[2]) + " zlo zhi\n" "}\n\n\n") def main(): try: g_program_name = __file__.split('/')[-1] g_version_str = '0.1.10' g_date_str = '2021-12-28' sys.stderr.write(g_program_name + ' v' + g_version_str + ' ' + g_date_str + '\n') argv = [arg for arg in sys.argv] genpoly = GenPoly() genpoly.ParseArgs(argv) # Any remain arguments? if len(argv) > 1: raise InputError('Error(' + g_program_name + '):\n' + 'Unrecogized command line argument \"' + argv[1] + '\"\n\n' + g_usage_msg) if genpoly.settings.infile_name == '': # If the user did not specify the name of the file where the # coordinates are stored, then the user wants us to read # them from the standard (terminal) input (sys.stdin) genpoly.coords_multi = genpoly.ReadCoords(sys.stdin) outfile = sys.stdout # Read the coordinates if genpoly.name_sequence_multi == []: # In that case it means we should assume that each monomer in # the polymer(s) is of the same type. So we fill the # genpoly.name_sequence_multi array with the same entry. Recall that # variables ending in "_multi" are two-dimensional lists take two # indices [i][j] # The first index [i] specifies the polymer # The second index [j] specifies the monomer within that polymer. # I will use the following ugly list comprehension to create a # two-dimensional list-of-lists whose shape and size is consistent # with the size of the genpoly.coords_multi array. # And I will fill it with "genpoly.settings.name_monomer" genpoly.name_sequence_multi = [[genpoly.settings.name_monomer for j in range(0, len(genpoly.coords_multi[i]))] for i in range(0, len(genpoly.coords_multi))] # Now, check for polymer and sequence length inconsistencies: if (len(genpoly.coords_multi) != len(genpoly.name_sequence_multi)): raise InputError('Error(' + g_program_name + '):\n' + ' The coordinate file and sequence file have different lengths.\n') if ((len(genpoly.orientations_multi) > 0) and (len(genpoly.orientations_multi) != len(genpoly.coords_multi))): raise InputError('Error(' + g_program_name + '):\n' + ' The coordinate file and orientations/quats file have different lengths.\n') if ((len(genpoly.helix_angles_multi) > 0) and (len(genpoly.helix_angles_multi) != len(genpoly.coords_multi))): raise InputError('Error(' + g_program_name + '):\n' + ' The coordinate file and helix_angles file have different lengths.\n') for i in range(0, len(genpoly.coords_multi)): if len(genpoly.name_sequence_multi[i]) > 0: if (len(genpoly.coords_multi[i]) != len(genpoly.name_sequence_multi[i])): raise InputError('Error(' + g_program_name + '):\n' + ' The coordinate file and sequence file have different lengths.\n') if ((len(genpoly.orientations_multi) > 0) and (len(genpoly.orientations_multi[i]) > 0)): if (len(genpoly.coords_multi[i]) != len(genpoly.orientations_multi[i])): raise InputError('Error(' + g_program_name + '):\n' + ' The coordinate file and orientations/quats file have different lengths.\n') if ((len(genpoly.helix_angles_multi) > 0) and (len(genpoly.helix_angles_multi[i]) > 0)): if (len(genpoly.coords_multi[i]) != len(genpoly.helix_angles_multi[i])): raise InputError('Error(' + g_program_name + '):\n' + ' The coordinate file and helix_angles file have different lengths.\n') # Convert all of this information to moltemplate (LT) format: genpoly.WriteLTFile(outfile) except (ValueError, InputError) as err: sys.stderr.write('\n' + str(err) + '\n') sys.exit(-1) return if __name__ == '__main__': main() moltemplate-2.22.4/moltemplate/genpoly_modify_lt.py000077500000000000000000001457611505070741300225670ustar00rootroot00000000000000#!/usr/bin/env python3 g_program_name = __file__.split('/')[-1] g_version_str = '0.3.8' g_date_str = '2021-12-23' g_usage_msg = """ Modify a polymer in specific locations specified by the user. Atom types can be modified, bonded interactions can be added or modified, and additional restraint fixes (eg. "fix restrain", "fix twist") can be added at these locations. Usage: genpoly_modify_lt.py \\ [-polymer-name pname] \\ [-length num_monomers] \\ [-locations filename] \\ [-locations-periodic num_mods offset] \\ [-locations-random num_mods seed] \\ [-width mod_width] \\ [-bond btype a1 a2 i1 i2] \\ [-angle atype a1 a2 a3 i1 i2 i3] \\ [-dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4] \\ [-improper itype a1 a2 a3 a4 i1 i2 i3 i4] \\ [-inherits ForceFieldObject] \\ [-set-atoms M filename attribute a1 ... aM i1 ... iM A1 ... Am] \\ [-fix-nbody N filename fixname fixID group keyword a1 ... aN i1 ... iN params] \\ [-circular yes/no/connected] \\ >> polymer.lt """ # This arguments are not currently supported, and probably never will be: # [-cuts cuts.txt] \\ # [-polymer-directions polarities.txt] \\ # ... so use this program only on single polymers. (Don't use "-cut".) import sys import random from math import * class InputError(Exception): """ A generic exception object containing a string for error reporting. (Raising this exception implies that the caller has provided a faulty input file or argument.) """ def __init__(self, err_msg): self.err_msg = err_msg def __str__(self): return self.err_msg def __repr__(self): return str(self) def FindNearestAvailableSite(i, # target index. look for a position closest to i width, # number of needed consecutive vacant sites occupancy, # an array of True,False values is_periodic): # consider "wrap around" indexing? """ Look for an interval containing "width" vacant sites in the occupancy array (an array of True or False values) whose start is nearest to location i. """ N = len(occupancy) # Check and see if site i is available. If not, skip to the next site, # (either before or after this site). if is_periodic: j_stop = N // 2 else: j_stop = max(-width+N-i, i) occupied = True for j in range(0, j_stop): occupied = True for s in (-1, 1): if i+s*j < 0: continue if i+s*j >= N: continue # Is location "i+s*j" available for an object of size "width"? # If so, all sites from [i+s*j, i+s*j+width) must not be occupied. occupied = False for d in range(0, width): if not is_periodic: if i+s*j+d < 0: occupied = True continue if i+s*j+d >= N: occupied = True continue if occupancy[(i+s*j+d) % N]: occupied = True break if not occupied: break if not occupied: break if occupied: return -1 else: return i+s*j def DistributePeriodic(widths, # width of each object (>0) occupancy, # already occupied sites in the lattice is_periodic=False, # is the lattice periodic? offset=None): # shift placment of first object? """ Nm = len(widths) N = len(occupancy) Choose n integers from the interval [0,...,N-1] which are as evenly-spaced as possible, subject to the following constraints: 1) Each of the n integers represents the position of an object which occupies "width" sites in a lattice with sites numbered [0, ..., N-1]. 2) Objects must avoid sites on the lattice which are already occupied. 3) OPTIONAL: By default, the first integer is chosen arbitrarily. However you can specify the position of the first integer by providing an "offset" argument (an integer >=0). It will be the first of the n integers generated (or the closest available site to that location). The function returns a list of the n chosen integers. """ Nm = len(widths) max_width = 0 if Nm > 0: max_width = max(widths) N = len(occupancy) locations = [-1 for im in range(0, Nm)] if is_periodic: Nreduced = N else: Nreduced = N - max_width # the next if statement is probably unnecessary (nobody invokes it this way) if offset == None: if is_periodic: offset = 0 else: offset = Nreduced / (2*Nm) for im in range(0, Nm): i = offset + (N*im) // Nm # next location? # If we didn't have to worry about occupancy, then we would de done now. # However if it is occupied, we have to find nearby unnoccupied sites: J = FindNearestAvailableSite(i, widths[im], occupancy, is_periodic) if J == -1: raise InputError('Error('+g_program_name+ '): Not enough available sites.\n') else: locations[im] = J for d in range(0, widths[im]): assert(occupancy[(J+d) % N] == False) occupancy[(J+d) % N] = True for im in range(0, Nm): # error check: make sure that we remembered assert(locations[im] != -1) # to specify all the entries in locations[] return locations def _DistributeRandom(widths, # width of each object (>0) occupancy, # already occupied sites is_periodic=False, # is the lattice periodic? rand_seed=None): # specify the random seed """ Generate random non-overlapping integers in a 1-D lattice, taking care to avoid previously occupied lattice sites. Each integer has width "widths[im]", meaning that it occupies "widths[im]" sites on the lattice. (The algorithm places each integer by inserting random amounts of space between them, taking into consideration their widths and the total lattice size.) Overlaps between integers with eachother and previously occupied sites are avoided. When there are previously occupied lattice sites, the algorithm used here is not smart enough to guarantee that it will place the objects in a truly random way, or even succeed in placing them at all. Running time: O(N), where N is the number of sites in the lattice. """ Nm = len(widths) if Nm == 0: return [] N = len(occupancy) locations = [-1 for im in range(0, Nm)] # "Nreduced" is the number of available sites in the "reduced" lattice. # Putting objects of width 1 (lattice site) in the reduced lattice # gives you the same number of choices that you would have by putting # objects of variable width in the original lattice. # So we will place width 1 objects in the reduced lattice, randomize their # position, and then figure out where they would be in the original lattice # by inserting widths[im]-1 new lattice sites following each object placment. # (Unfortunately, by placing objects in the reduced lattice, it's not # obvious where they end up in the original lattice. So its difficult # to take into consideration which sites in the original lattice previously # occupied and not available. We will have to correct for overlaps with # previously occupied sites later. This is a limitation of this approach.) sum_widths = 0 for im in range(0, Nm): sum_widths += widths[im] Nreduced = N - (sum_widths - Nm) # size of the reduced lattice if Nreduced < Nm: raise InputError('Error('+g_program_name+'): Not enough space.\n') occupancy_reduced = [ -1 for im in range(0, Nreduced)] for im in range(0, Nm): occupancy_reduced[im] = im if rand_seed != None: random.seed(rand_seed) random.shuffle(occupancy_reduced) offset = 0 if is_periodic: # (complicated boring detail) By definition, each modification # occupies "self.widths[im]" monomers in the polymer. # In principle, the modification could occupy sites on the # polymer which cross the boundary between the last monomer # and the first monomer. To allow this to happen, assume this does # not happen (as we have done so far), and then cyclically shift # the entries. (The shift amount should be a random integer from # 0, max(widths)-1) offset = random.randint(0, max(widths)-1) # Index variables # im = which integer are we generating (ie. which object are we locating) # Ir = which position in the reduced size lattice are we considering? # I = which position in the full size lattice are we considering? i = 0 for ir in range(0, Nreduced): im = occupancy_reduced[ir] if im != -1: # Then "i" is the target site (in the original lattice) for # the im'th object we want to place. Figure out whether site "i" # is available. If not, find the nearest available site. J = FindNearestAvailableSite(i+offset, widths[im], occupancy, is_periodic) if J == -1: return None #packing was unsuccessful during this attempt locations[im] = J for d in range(0, widths[im]): assert(occupancy[(J+d) % N] == False) occupancy[(J+d) % N] = True i += widths[im] else: i += 1 for im in range(0, Nm): # error check: make sure that we remembered assert(locations[im] != -1) # to specify all the entries in locations[] return locations def DistributeRandom(widths, # the width of each object (>0) occupancy, # already occupied sites is_periodic=False, # is the lattice periodic? rand_seed=None, # specify the random seed num_attempts=20): # number of randomly generated attempts """ Generate random non-overlapping integers in a 1-D lattice, taking care to avoid previously occupied lattice sites. Each integer has width "widths[im]", meaning that it occupies "widths[im]" sites on the lattice. (The algorithm places each integer by inserting random amounts of space between them, taking into consideration their widths and the total lattice size.) Overlaps between integers with eachother and previously occupied sites are avoided. When there are previously occupied lattice sites, the algorithm used here is not smart enough to guarantee that it will place the objects in a truly random way, or even succeed in placing them all. So this function will attempt random placements a certain number of times before giving up. However, for sparsely occupied lattices, the number of attempts before success is O(1), and each attempt requires O(N) time (N=size of lattice) resulting in a running time of O(N), in that case. """ if rand_seed == None: rand_seed = random.randrange(sys.maxsize) for a in range(0, num_attempts): occupancy_cpy = [i for i in occupancy] # a fresh copy of occupancy array L = _DistributeRandom(widths, occupancy_cpy, is_periodic, rand_seed + a) if L != None: for i in range(0, len(occupancy)): # if successful, then occupancy[i] = occupancy_cpy[i] # copy back into occupancy array break if L == None: raise InputError('Error('+g_program_name+ '): Not enough space.\n'+ ' (Quit after '+str(num_attempts)+ ' packing attempts.)\n') return L class WrapPeriodic(object): """ Wrap() returns the remainder of i % N. I wrote this pointless-looking function as a convenient one-liner. I will calculate this many times and later query whether i/N != 0 in any of them (by checking bounds_err). """ bounds_err = False @classmethod def Wrap(obj, i, N): if i // N != 0: obj.bounds_err = True return i % N def WrapF(obj, x, L): i = floor(x / L) if i != 0: obj.bounds_err = True return x - i * L class GPModSettings(object): def __init__(self): # Custom arguments only used for this polymer type: self.polymer_name = '' self.N = 0 # (number of monomers in the polymer (including end caps)) self.connect_ends = False # are first and last monomers bonded together? self.index_range = 0 # (this should equal to the maximum index offset) self.locations = [] self.nmods = 0 self.widths = [1] self.occupancy = [] self.write_locations_file = '' self.write_occupancy_file = '' self.gen_locations_method = '' self.rand_seed = 0 self.rand_num_attempts = 50 self.periodic_offset = 0 self.bonds_name = [] self.bonds_type = [] self.bonds_atoms = [] self.bonds_index_offsets = [] self.angles_name = [] self.angles_type = [] self.angles_atoms = [] self.angles_index_offsets = [] self.dihedrals_name = [] self.dihedrals_type = [] self.dihedrals_atoms = [] self.dihedrals_index_offsets = [] self.impropers_name = [] self.impropers_type = [] self.impropers_atoms = [] self.impropers_index_offsets = [] self.fix_nbody_natoms = [] self.fix_nbody_filename = [] self.fix_nbody_fixID = [] self.fix_nbody_group = [] self.fix_nbody_fixname = [] self.fix_nbody_keyword = [] self.fix_nbody_atoms = [] self.fix_nbody_index_offsets = [] self.fix_nbody_params = [] self.setatoms_natoms = [] self.setatoms_filename = [] self.setatoms_attribute_name = [] self.setatoms_atoms = [] self.setatoms_index_offsets = [] self.setatoms_attributes = [] self.inherits = '' def LoadModLocations(self, mod_locations_filename): try: loc_file = open(mod_locations_filename, 'r') lines = loc_file.readlines() for line in lines: if ((len(line) == 0) or (line[0] == '#')): continue I = int(line) if ((I < 0) or (self.N <= I)): raise InputError('Error: Expected a number from 0 to '+str(self.N-1)+' on each line\n' ' of file "'+mod_locations_filename+'"\n' ' (NOTE: Indexing begins at 0, not 1.)\n') self.locations.append(I) self.nmods = len(self.locations) except (ValueError, InputError) as err: raise InputError('Error: Unable to read file "'+mod_locations_filename+'"\n' ' -or- file has the wrong format (integers (>=0) on separate lines.)\n' 'Details:\n'+ str(err)+'\n') sys.exit(-1) def ParseArgs(self, argv): """ Parse the argument list to define features which are specific to the specific polymer model I am using here. """ mod_locations_filename = '' occupied_monomers = [] i = 1 while i < len(argv): #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') if (argv[i].lower() in ('-loc', '-locations')): if i + 1 >= len(argv): raise InputError('Error: The '+argv[i]+' flag should be followed by a file name.\n') mod_locations_filename = argv[i+1] del(argv[i:i + 2]) elif argv[i].lower() == '-length': if i + 1 >= len(argv): raise InputError('Error: The '+argv[i]+' flag should be followed by a positive integer.\n') self.N = int(argv[i+1]) del(argv[i:i+2]) elif (argv[i].lower() in ('-polymer-name','-polymername')): if i + 1 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by a file name.\n') self.polymer_name = argv[i + 1] del(argv[i:i + 2]) elif (argv[i].lower() == '-inherits'): if i + 1 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by a string\n') self.inherits = argv[i + 1] if self.inherits.find('inherits ') == 0: self.inherits = ' ' + self.inherits else: self.inherits = ' inherits ' + self.inherits if self.polymer_name == '': self.polymer_name = 'Polymer' # supply a default name del(argv[i:i + 2]) elif argv[i].lower() in ('-locations-periodic', '-locationsperiodic', '-loc-periodic', '-locperiodic'): if i+2 >= len(argv): raise InputError('Error: The '+argv[i]+' flag should be followed by 2 integers.\n') self.nmods = int(argv[i+1]) self.gen_locations_method = 'periodic' self.periodic_offset = int(argv[i+2]) del(argv[i:i + 3]) elif argv[i].lower() in ('-locations-random', '-locationsrandom', '-loc-rand', '-locrand'): if i+2 >= len(argv): raise InputError('Error: The '+argv[i]+' flag should be followed by 2 integers (n,seed)\n') self.gen_locations_method = 'random' self.nmods=int(argv[i+1]) self.rand_seed = int(argv[i+2]) del(argv[i:i + 3]) elif argv[i].lower() in '-locations-random-attempts': if i+1 >= len(argv): raise InputError('Error: The '+argv[i]+' flag should be followed by an integer\n') self.rand_num_attempts = int(argv[i+1]) del(argv[i:i + 2]) elif argv[i].lower() in ('-width', '-widths'): if i+1 >= len(argv): raise InputError('Error: The '+argv[i]+' flag should be followed by an integer or a file name.\n') try: try: f = open(argv[i+1], 'r') lines = f.readlines() self.widths = [] for line in lines: if line.strip() != '': self.widths.append(int(line)) f.close() except (IOError, OSError) as e: self.widths=[int(argv[i+1])] except (ValueError) as e: raise InputError('Error: '+argv[i]+' argument must be followed by a number (or a file of numbers).\n') for width in self.widths: if width < 1: raise InputError('Error: The number(s) supplied to the '+argv[i]+' argument must be >= 1.\n') del(argv[i:i + 2]) elif argv[i].lower() in '-write-locations': if i + 1 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by a file name.\n') self.write_locations_file = argv[i + 1] del(argv[i:i + 2]) elif argv[i].lower() in '-write-occupancy': if i + 1 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by a file name.\n') self.write_occupancy_file = argv[i + 1] del(argv[i:i + 2]) elif ((argv[i].lower() == '-in') or (argv[i].lower() == '-i')): if i + 1 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by a file name.\n') self.infile_name = argv[i + 1] del(argv[i:i + 2]) elif (argv[i].lower() in ('-set-atoms', '-set-atom', '-set')): """ Parse arguments such as: -set-atoms M filename attribute a1 ... aM i1 ... iM A1 ... Am Eg: -set-atoms 3 system.in.types type r c2 r 0 1 1 Motor Motor Motor """ natoms = 1 if i+3+3*natoms >= len(argv): raise InputError( 'Error: The "' + argv[i] + '" argument should be followed by at least '+str(3+3*natoms)+ ' arguments.\n'+ ' For example:\n'+ ' -set-atoms 3 system.in.types type r c2 r 0 1 1 Motor Motor Motor\n') natoms = int(argv[i+1]) if i+3+3*natoms >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' ' + argv[i+1] + ' flag should be followed by '+str(3+3*natoms-1)+ ' arguments .\n') self.setatoms_natoms.append(natoms) self.setatoms_filename.append(argv[i+2]) self.setatoms_attribute_name.append(argv[i+3]) atoms = [] for j in range(0, natoms): atoms.append(argv[i+4+j]) self.setatoms_atoms.append(atoms) offsets = [] for j in range(0, natoms): offset = int(argv[i+4+natoms+j]) offsets.append(offset) if offset < 0: raise InputError( 'Error: ' + argv[i] + ' offset indices must be >= 0\n') if offset > self.index_range: self.index_range = offset self.setatoms_index_offsets.append(offsets) attributes = [] for j in range(0, natoms): attributes.append(argv[i+4+2*natoms+j]) self.setatoms_attributes.append(attributes) del(argv[i:i+4+3*natoms]) elif argv[i].lower() == '-fix-nbody': """ Parse arguments such as: -fix-nbody 4 "fix_twist_62kTperturn.in" fxTw all twist "torque" r c2 c2 r 0 0 1 1 "36.9620502 0" """ natoms = 1 if i+5+2*natoms >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by at least '+str(5+2*natoms)+ ' arguments .\n') natoms = int(argv[i+1]) if i+5+2*natoms >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' ' + str(natoms) + ' flag should be followed by '+str(5+2*natoms)+ 'arguments .\n') self.fix_nbody_natoms.append(natoms) self.fix_nbody_filename.append(argv[i+2]) self.fix_nbody_fixID.append(argv[i+3]) self.fix_nbody_group.append(argv[i+4]) self.fix_nbody_fixname.append(argv[i+5]) self.fix_nbody_keyword.append(argv[i+6]) atoms = [] for j in range(0, natoms): atoms.append(argv[i+7+j]) self.fix_nbody_atoms.append(atoms) offsets = [] for j in range(0, natoms): offset = int(argv[i+7+natoms+j]) if offset < 0: raise InputError( 'Error: ' + argv[i] + ' offset indices must be >= 0\n') offsets.append(offset) if offset > self.index_range: self.index_range = offset self.fix_nbody_index_offsets.append(offsets) self.fix_nbody_params.append(argv[i+7+2*natoms]) del(argv[i:i+7+2*natoms+1]) elif argv[i].lower() == '-bond': if i + 5 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by 3 strings and 2 integers.\n') # self.bonds_name.append(argv[i+1]) self.bonds_type.append(argv[i + 1]) self.bonds_atoms.append((argv[i + 2], argv[i + 3])) offsets = (int(argv[i + 4]), int(argv[i + 5])) if ((offsets[0] < 0) or (offsets[1] < 0)): raise InputError('Error: ' + argv[i] + ' indices (i1 i2) must be >= 0\n') self.bonds_index_offsets.append(offsets) if 1 > self.index_range: self.index_range = 1 del(argv[i:i + 6]) elif argv[i].lower() == '-angle': if i + 7 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by 4 strings and 3 integers.\n') # self.angles_name.append(argv[i+1]) self.angles_type.append(argv[i + 1]) self.angles_atoms.append((argv[i + 2], argv[i + 3], argv[i + 4])) offsets = (int(argv[i + 5]), int(argv[i + 6]), int(argv[i + 7])) if ((offsets[0] < 0) or (offsets[1] < 0) or (offsets[2] < 0)): raise InputError('Error: ' + argv[i] + ' indices (i1 i2 i3) must be >= 0\n') for offset in offsets: if offset > self.index_range: self.index_range = offset self.angles_index_offsets.append(offsets) del(argv[i:i + 8]) elif argv[i].lower() == '-dihedral': if i + 9 >= len(argv): raise InputError('Error: The ' + argv[i] + ' flag should be followed by 5 strings and 4 integers.\n') # self.dihedrals_name.append(argv[i+1]) self.dihedrals_type.append(argv[i + 1]) self.dihedrals_atoms.append((argv[i + 2], argv[i + 3], argv[i + 4], argv[i + 5])) offsets = (int(argv[i + 6]), int(argv[i + 7]), int(argv[i + 8]), int(argv[i + 9])) if ((offsets[0] < 0) or (offsets[1] < 0) or (offsets[2] < 0) or (offsets[3] < 0)): raise InputError('Error: ' + argv[i] + ' indices (i1 i2 i3 i4) must be >= 0\n') for offset in offsets: if offset > self.index_range: self.index_range = offset self.dihedrals_index_offsets.append(offsets) del(argv[i:i + 10]) elif argv[i].lower() == '-improper': if i + 9 >= len(argv): raise InputError( 'Error: The ' + argv[i] + ' flag should be followed by 5 strings and 4 integers.\n') # self.impropers_name.append(argv[i+1]) self.impropers_type.append(argv[i + 1]) self.impropers_atoms.append((argv[i + 2], argv[i + 3], argv[i + 4], argv[i + 5])) offsets = (int(argv[i + 6]), int(argv[i + 7]), int(argv[i + 8]), int(argv[i + 9])) if ((offsets[0] < 0) or (offsets[1] < 0) or (offsets[2] < 0) or (offsets[3] < 0)): raise InputError('Error: ' + argv[i] + ' indices (i1 i2 i3 i4) must be >= 0\n') for offset in offsets: if offset > self.index_range: self.index_range = offset self.impropers_index_offsets.append(offsets) del(argv[i:i + 10]) elif argv[i].lower() == '-circular': if i + 1 >= len(argv): raise InputError('Error: The ' + argv[i] + ' flag should be followed by an argument\n' + ' ("yes", "no", or "connected")\n') if argv[i + 1].lower() == 'yes': self.connect_ends = True elif argv[i + 1].lower() == 'connected': self.connect_ends = True elif argv[i + 1].lower() == 'no': self.connect_ends = False else: raise InputError('Error: The ' + argv[i] + ' flag should be followed by an argument\n' + ' ("yes", "no", or "connected")\n') del(argv[i:i + 2]) elif argv[i].lower() in ('-read-occupancy', '-occupancy'): if i+1 >= len(argv): raise InputError('Error: The '+argv[i]+' flag should be followed by a file name.\n') try: try: f = open(argv[i+1], 'r') lines = f.readlines() occupied_monomers = [] for line in lines: if line.strip() != '': occupied_monomers.append(int(line)) f.close() except (IOError, OSError) as e: raise InputError('Error: Unable to open file "'+argv[i+1]+'" for reading.\n') except (ValueError) as e: raise InputError('Error: The "'+argv[i+1]+'" text file should contain\n' ' a list of numbers. (One number per line.)\n') del(argv[i:i + 2]) elif ((argv[i].lower() == '-help') or (argv[i].lower() == '--help') or (argv[i].lower() == '-?') or (argv[i].lower() == '--?')): sys.stderr.write('\n'+g_usage_msg+'\n') exit(0) elif ((argv[i][0] == '-') and (__name__ == '__main__')): raise InputError('Error('+g_program_name+'):\n'+\ 'Unrecogized command line argument \''+argv[i]+\ '\'\n\n'+\ g_usage_msg) else: i += 1 if self.N == 0: raise InputError('Error: You must specify the length of the polymer\n' ' using the "-length N" argument.\n') self.occupancy = [ False for i in range(0, self.N) ] if mod_locations_filename != '': self.LoadModLocations(mod_locations_filename) if self.nmods == 0: #raise InputError('Error: You have not specified the modifications you want to make.\n') sys.stderr.write('WARNING: You have not specified the modifications you want to make.\n') # The self.widths member should be a list containing self.nmods integers if len(self.widths) == 1: # If the user supplied only one number, then self.widths = self.nmods * self.widths # use it for all the numbers. elif len(self.widths) != self.nmods: raise InputError('Error: The number of entries in the -widths file does ('+str(len(self.widths))+')\n' ' does not match the number of modifications you requested (using the\n' ' "-locations-random" or "-locations-periodic" arguments).\n') for i in range(0, self.nmods): # make sure each "width" is at least as large as self.index_range # (index_range equals the range of index offsets specified in the # -angle, -dihedral, -improper, -set-atoms, -fix-nbody arguments.) if self.widths[i] < self.index_range: self.widths[i] = self.index_range if len(occupied_monomers) > 0: for i in occupied_monomers: if not ((0 <= i) and (i < self.N)): raise InputError('Error: Encountered an invalide number in the occupancy file ('+str(i)+').\n' ' The integers in the occupancy file must lie between 0 and N-1,\n' ' where "N" is the number of monomers in the polymer ('+str(self.N)+').\n') assert(len(self.occupancy) == self.N) self.occupancy[i] = True if mod_locations_filename != '': pass if self.gen_locations_method == 'periodic': self.locations = DistributePeriodic(self.widths, self.occupancy, self.connect_ends, self.periodic_offset) elif self.gen_locations_method == 'random': self.locations = DistributeRandom(self.widths, self.occupancy, self.connect_ends, self.rand_seed, self.rand_num_attempts) self.nmods = len(self.locations) # Now that we know where all of the modifications will go, make sure # we update the "occupancy" array. (We might have done this already.) for i in range(0, self.nmods): for j in range(0, self.widths[i]): self.occupancy[self.locations[i]+j % self.N] = True class GenPolyMod(object): def __init__(self): self.settings = GPModSettings() def ParseArgs(self, argv): """ parse the argument list """ # The command above will remove arguments from argv which are # understood by GFNettings.ParseArgs(argv). # The remaining arguments will be handled below. self.settings.ParseArgs(argv) def WriteLTFile(self, outfile): if self.settings.nmods == 0: return if self.settings.polymer_name != '': outfile.write(self.settings.polymer_name + self.settings.inherits + ' {\n') outfile.write('\n' ' # (Note: This will augment the definition of "'+ self.settings.polymer_name+'".\n' ' # It will not overwrite or erase it.)\n' '\n') if len(self.settings.setatoms_natoms) > 0: outfile.write('\n' ' ########### Modifications using the "set" command ##########\n') for b in range(0, len(self.settings.setatoms_filename)): outfile.write('\n' ' write("'+self.settings.setatoms_filename[b]+ '") {\n') WrapPeriodic.bounds_err = False for im in range(0, self.settings.nmods): i = self.settings.locations[im] ip1 = WrapPeriodic.Wrap(i+1, self.settings.N) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue natoms = self.settings.setatoms_natoms[b] for n in range(0, natoms): I = i + self.settings.setatoms_index_offsets[b][n] I = WrapPeriodic.Wrap(I, self.settings.N) outfile.write(' set atom $atom:mon[' + str(I) + ']/' + self.settings.setatoms_atoms[b][n] + ' ' + self.settings.setatoms_attribute_name[b]) attribute=self.settings.setatoms_attributes[b][n] if ((self.settings.setatoms_attribute_name[b] == 'type') and (attribute.find('@atom:') != 0)): attribute = '@atom:' + attribute elif ((self.settings.setatoms_attribute_name[b] == 'mol') and (attribute.find('$mol:') != 0)): attribute = '$mol:' + attribute outfile.write(' ' + attribute + '\n') if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue outfile.write(' } # set atom '+self.settings.setatoms_attribute_name[b]+' ...\n' '\n') # We can define the fixes that exert extra forces on some of the atoms # in the polymer, as well as where (which atoms) do they act on. if len(self.settings.fix_nbody_filename) > 0: outfile.write('\n' ' ########### Modifications using the "fix" command ##########\n' ' # Add nbody interactions mediated by fixes such as "fix restraint" and\n' ' # "fix twist". (These fixes add forces between specific particles).\n') for b in range(0, len(self.settings.fix_nbody_filename)): outfile.write('\n' ' write("'+self.settings.fix_nbody_filename[b] + '") {\n' ' fix '+self.settings.fix_nbody_fixID[b] + ' ' + self.settings.fix_nbody_group[b] + ' ' + self.settings.fix_nbody_fixname[b]) WrapPeriodic.bounds_err = False for im in range(0, self.settings.nmods): i = self.settings.locations[im] ip1 = WrapPeriodic.Wrap(i+1, self.settings.N) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue outfile.write(' '+self.settings.fix_nbody_keyword[b]) natoms = self.settings.fix_nbody_natoms[b] for n in range(0, natoms): I = i + self.settings.fix_nbody_index_offsets[b][n] I = WrapPeriodic.Wrap(I, self.settings.N) outfile.write(' $atom:mon[' + str(I) + ']/' + self.settings.fix_nbody_atoms[b][n]) outfile.write(' '+self.settings.fix_nbody_params[b]) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue outfile.write('\n' ' } # write("fix ...\n' '\n') if ((len(self.settings.bonds_type) > 0) or (len(self.settings.angles_type) > 0) or (len(self.settings.dihedrals_type) > 0) or (len(self.settings.impropers_type) > 0)): outfile.write('\n' ' ########### Overriding dihedrals, angles, and impropers ##########\n' '\n' ' # Override the dihedrals (and angles, and impropers)\n' ' # at certain locations. This feature is sometimes used to add additional\n' ' # bonded interactions to specific atoms in the polymer, or override\n' ' # existing such interactions. This feature is sometimes used\n' ' # to turn off the dihedral (angle, improper) interactions\n' ' # at locations in the polymer (that would otherwise interfere with the\n' ' # behavior of other constraint forces (or twist motors) that we want to add.\n' ' # One could (for example) replace a dihedral interaction\n' ' # that constrains a dihedral angle, to one which exerts\n' ' # no forces, allowing that dihedral angle to spin freely.\n' ' # (One could also simply delete the dihedral angle, but that\n' ' # option is more difficult to implement and undo later.)\n') if len(self.settings.bonds_type) > 0: outfile.write('\n') outfile.write(' write("Data Bonds") {\n') WrapPeriodic.bounds_err = False for im in range(0, self.settings.nmods): i = self.settings.locations[im] ip1 = WrapPeriodic.Wrap(i+1, self.settings.N) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue for b in range(0, len(self.settings.bonds_type)): I = i + self.settings.bonds_index_offsets[b][0] J = i + self.settings.bonds_index_offsets[b][1] I = WrapPeriodic.Wrap(I, self.settings.N) J = WrapPeriodic.Wrap(J, self.settings.N) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue if len(self.settings.bonds_type) > 1: outfile.write(' $bond:gpm_bond'+str(b+1)+'_'+str(i+1)) else: outfile.write(' $bond:gpm_bond_'+str(i+1)) outfile.write(' @bond:' + self.settings.bonds_type[b] + ' $atom:mon[' + str(I) + ']/' + self.settings.bonds_atoms[b][0] + ' $atom:mon[' + str(J) + ']/' + self.settings.bonds_atoms[b][1] + '\n') outfile.write(' } # write("Data Bonds")\n') if len(self.settings.angles_type) > 0: outfile.write('\n') outfile.write(' write("Data Angles") {\n') WrapPeriodic.bounds_err = False for im in range(0, self.settings.nmods): i = self.settings.locations[im] ip1 = WrapPeriodic.Wrap(i+1, self.settings.N) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue for b in range(0, len(self.settings.angles_type)): I = i + self.settings.angles_index_offsets[b][0] J = i + self.settings.angles_index_offsets[b][1] K = i + self.settings.angles_index_offsets[b][2] I = WrapPeriodic.Wrap(I, self.settings.N) J = WrapPeriodic.Wrap(J, self.settings.N) K = WrapPeriodic.Wrap(K, self.settings.N) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue if len(self.settings.angles_type) > 1: outfile.write(' $angle:gpm_angle'+str(b+1)+'_'+str(i+1)) else: outfile.write(' $angle:gpm_angle_'+str(i+1)) outfile.write(' @angle:' + self.settings.angles_type[b] + ' $atom:mon[' + str(I) + ']/' + self.settings.angles_atoms[b][0] + ' $atom:mon[' + str(J) + ']/' + self.settings.angles_atoms[b][1] + ' $atom:mon[' + str(K) + ']/' + self.settings.angles_atoms[b][2] + '\n') outfile.write(' } # write("Data Angles")\n') if len(self.settings.dihedrals_type) > 0: outfile.write('\n') outfile.write(' write("Data Dihedrals") {\n') WrapPeriodic.bounds_err = False for im in range(0, self.settings.nmods): i = self.settings.locations[im] ip1 = WrapPeriodic.Wrap(i+1, self.settings.N) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue for b in range(0, len(self.settings.dihedrals_type)): I = i + self.settings.dihedrals_index_offsets[b][0] J = i + self.settings.dihedrals_index_offsets[b][1] K = i + self.settings.dihedrals_index_offsets[b][2] L = i + self.settings.dihedrals_index_offsets[b][3] I = WrapPeriodic.Wrap(I, self.settings.N) J = WrapPeriodic.Wrap(J, self.settings.N) K = WrapPeriodic.Wrap(K, self.settings.N) L = WrapPeriodic.Wrap(L, self.settings.N) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue if len(self.settings.dihedrals_type) > 1: outfile.write(' $dihedral:gpm_dihedral'+str(b+1)+'_'+str(i+1)) else: outfile.write(' $dihedral:gpm_dihedral_'+str(i+1)) outfile.write(' @dihedral:' + self.settings.dihedrals_type[b] + ' $atom:mon[' + str(I) + ']/' + self.settings.dihedrals_atoms[b][0] + ' $atom:mon[' + str(J) + ']/' + self.settings.dihedrals_atoms[b][1] + ' $atom:mon[' + str(K) + ']/' + self.settings.dihedrals_atoms[b][2] + ' $atom:mon[' + str(L) + ']/' + self.settings.dihedrals_atoms[b][3] + '\n') outfile.write(' } # write("Data Dihedrals")\n') if len(self.settings.impropers_type) > 0: outfile.write('\n') outfile.write(' write("Data Impropers") {\n') WrapPeriodic.bounds_err = False for im in range(0, self.settings.nmods): i = self.settings.locations[im] ip1 = WrapPeriodic.Wrap(i+1, self.settings.N) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue for b in range(0, len(self.settings.impropers_type)): I = i + self.settings.impropers_index_offsets[b][0] J = i + self.settings.impropers_index_offsets[b][1] K = i + self.settings.impropers_index_offsets[b][2] L = i + self.settings.impropers_index_offsets[b][3] I = WrapPeriodic.Wrap(I, self.settings.N) J = WrapPeriodic.Wrap(J, self.settings.N) K = WrapPeriodic.Wrap(K, self.settings.N) L = WrapPeriodic.Wrap(L, self.settings.N) if WrapPeriodic.bounds_err: WrapPeriodic.bounds_err = False if not self.settings.connect_ends: continue if len(self.settings.impropers_type) > 1: outfile.write(' $improper:gpm_improper'+str(b+1)+'_'+str(i+1)) else: outfile.write(' $improper:gpm_improper_'+str(i+1)) outfile.write(' @improper:' + self.settings.impropers_type[b] + ' $atom:mon[' + str(I) + ']/' + self.settings.impropers_atoms[b][0] + ' $atom:mon[' + str(J) + ']/' + self.settings.impropers_atoms[b][1] + ' $atom:mon[' + str(K) + ']/' + self.settings.impropers_atoms[b][2] + ' $atom:mon[' + str(L) + ']/' + self.settings.impropers_atoms[b][3] + '\n') outfile.write(' } # write("Data Impropers") \n') if self.settings.polymer_name != '': outfile.write('\n') outfile.write('} # ' + self.settings.polymer_name + '\n') outfile.write('\n') def main(): try: sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+'\n') argv = [arg for arg in sys.argv] """ if gen_poly_mod.settings.infile_name != '': infile = open(gen_poly_mod.settings.infile_name, 'r') else: infile = sys.stdin """ outfile = sys.stdout gen_poly_mod = GenPolyMod() gen_poly_mod.ParseArgs(argv) # Any remaining arguments? if len(argv) > 1: raise InputError('Error('+g_program_name+'):\n'+ 'Unrecogized command line argument "'+argv[1]+ '"\n\n'+ g_usage_msg) if gen_poly_mod.settings.write_locations_file != '': f = open(gen_poly_mod.settings.write_locations_file, 'w') for im in range(0, gen_poly_mod.settings.nmods): f.write(str(gen_poly_mod.settings.locations[im])+'\n') f.close() if gen_poly_mod.settings.write_occupancy_file != '': f = open(gen_poly_mod.settings.write_occupancy_file, 'w') for i in range(0, gen_poly_mod.settings.N): if gen_poly_mod.settings.occupancy[i]: f.write(str(i)+'\n') f.close() # Convert all of this information to moltemplate (LT) format: gen_poly_mod.WriteLTFile(outfile) """ # Now close the input file if gen_poly_mod.settings.infile_name != '': #<-if not reading from stdin infile.close() """ #except (ValueError, InputError) as err: except (InputError) as err: sys.stderr.write('\n' + str(err)) sys.exit(-1) return if __name__ == '__main__': main() moltemplate-2.22.4/moltemplate/interpolate_curve.py000077500000000000000000000270611505070741300225660ustar00rootroot00000000000000#!/usr/bin/env python3 # Author: Andrew Jewett (jewett.aij at g mail) # License: MIT License (See LICENSE.md) # Copyright (c) 2017, California Institute of Technology # All rights reserved. g_program_name = __file__.split('/')[-1] # = 'interpolate_curve.py' g_version_str = '0.3.1' g_date_str = '2022-1-26' g_usage_str = """ Usage: """ + g_program_name + """ Ndesired [scale] [alpha] < coords_orig.raw > coords.raw Example: """ + g_program_name + """ 30117 3.0 0.5 < coords_orig.raw > coords.raw """ import sys from math import * import numpy as np import bisect ## Tri Diagonal Matrix Algorithm(a.k.a Thomas algorithm) solver stolen from: # https://gist.github.com/cbellei/8ab3ab8551b8dfc8b081c518ccd9ada9 # (also taken from https://gist.github.com/ofan666/1875903) import numpy as np ## Tri Diagonal Matrix Algorithm(a.k.a Thomas algorithm) solver def TDMAsolver(a, b, c, d): ''' TDMA solver, a b c d can be NumPy array type or Python list type. Solves a (non-cyclic) system of equations of the form: a_i*x_{i-1} + b_i*x_i + c_i*x_{i+1} = d_i where a_1=0, and c_n=0 refer to http://en.wikipedia.org/wiki/Tridiagonal_matrix_algorithm and to http://www.cfd-online.com/Wiki/Tridiagonal_matrix_algorithm_-_TDMA_(Thomas_algorithm) ''' nf = len(d) # number of equations ac, bc, cc, dc = map(np.array, (a, b, c, d)) # copy arrays for it in range(1, nf): mc = ac[it-1]/bc[it-1] bc[it] = bc[it] - mc*cc[it-1] dc[it] = dc[it] - mc*dc[it-1] xc = bc xc[-1] = dc[-1]/bc[-1] for il in range(nf-2, -1, -1): xc[il] = (dc[il]-cc[il]*xc[il+1])/bc[il] return xc def CalcNaturalCubicSplineCoeffs(r, spline_exponent_alpha=0.5): N = len(r) assert(N >= 4) D = len(r[0]) tcontrol = np.zeros(N) # e_d2rdt2[d][i] is the second derivative of the spline at the ith # control point (and in the dth direction) # # Once we have figured out e_d2rdt2[d][i], we can calculate the spline # anywhere using: # SplineEval(t, h_i, # e_{i+1} / (6*h_i), # e_i / (6*h_{i+1}), # r_{i+1}/h_i - e_{i+1}*h_i, # r_i/h_i - e_i*h_i) e_d2rdt2 = np.zeros((D,N)) # We want to solve this system of equations for e_1, e_2, ..., e_{n-2}: # (note: e_i is shorthand for e_d2rdt2[d][i]) # # h_{i-1}*e_{i-1} + u_i*e_i + h_{i+1} * e_{i+1} = v_i # where h_i, u_i and v_i are shorthand for: # # h_i = change in "time" parameter for the ith interval, which is usually: # = |r_{i+1} - r_i |^alpha (alpha varies depending on settings) # and # u_i = 2 * (h_{i-1} + h_i ) # v_i = 6 * (b_i - b_{i-1}) # b_i = (r_i - r_{i-1}) / h_i # # ...subject to the constraints that the curve is straight at the endpoints: # e_0 = 0 <-- first control point (indexing begins at 0) # e_{n-1} = 0 <-- this is the last control point (indexing begins at 0) h_dt = np.zeros(N-1) # h_dt[i] is the i'th time interval # in the parameterization b_drdt = np.zeros((N-1,D)) # b_drdt is a discrete version of the derivative t_total=0.0 for i in range(0, N-1): tcontrol[i] = t_total sqr_distance_i_ip1 = 0.0 for d in range(0, D): sqr_distance_i_ip1 += (r[i+1][d] - r[i][d])**2 h_dt[i] = sqr_distance_i_ip1**(0.5*spline_exponent_alpha) for d in range(0, D): b_drdt[i][d] = (r[i+1][d] - r[i][d]) / h_dt[i] t_total += h_dt[i] tcontrol[N-1] = t_total a_coeff = np.zeros(N) b_coeff = np.zeros(N) c_coeff = np.zeros(N) d_coeff = np.zeros((D,N)) for i in range(1, N-1): # h_dt[i] is the difference in "time" in the parametric curve # between pairs of control points. If spline_exponenent_alpha is 0 # then the time interval between control points is uniform. # ("spline_exponent_alpha" is 0.5 for centripital Catmull-Rom splines.) a_coeff[i] = h_dt[i-1] b_coeff[i] = 2.0*(h_dt[i-1] + h_dt[i]) c_coeff[i] = h_dt[i] for d in range(0, D): d_coeff[d][i] = 6.0*(b_drdt[i][d] - b_drdt[i-1][d]) a_coeff[0] = 0.0 b_coeff[0] = 1.0 c_coeff[0] = 0.0 for d in range(0, D): d_coeff[d][0] = 0.0 a_coeff[N-1] = 0.0 b_coeff[N-1] = 1.0 c_coeff[N-1] = 0.0 for d in range(0, D): d_coeff[d][N-1] = 0.0 for d in range(0, D): e_d2rdt2[d] = TDMAsolver(a_coeff, b_coeff, c_coeff, d_coeff[d]) # alternately, if that fails, try the matrix inverter that comes with numpy: #M = np.zeros((N,N)) #for i in range(0,N): # if i-1>=0: # M[i][i-1] = a_coeff[i] # M[i][i] = b_coeff[i] # if i+1 < N: # M[i][i+1] = c_coeff[i] #for d in range(0, D): # e_d2rdt2[d] = np.linalg.solve(M, d_coeff[d]) e_d2rdt2 = e_d2rdt2.transpose() c3a = np.zeros((N, D)) c3b = np.zeros((N, D)) c1a = np.zeros((N, D)) c1b = np.zeros((N, D)) # faster to precompute these coefficients in advance: for i in range(0, N-1): # c3a = e_{i+1} / (6*h_i) # c3b = e_i / (6*h_{i+1}) # c1a = r_{i+1}/h_i - e_{i+1}*h_i # c1b = r_i / h_i - e_i*h_i) c3a[i] = e_d2rdt2[i+1] / (6*h_dt[i]) c3b[i] = e_d2rdt2[i] / (6*h_dt[i]) c1a[i] = r[i+1]/h_dt[i] - e_d2rdt2[i+1]*h_dt[i]/6.0 c1b[i] = r[i]/h_dt[i] - e_d2rdt2[i]*h_dt[i]/6.0 # Return these spline coefficients to the caller. # We can use these to quickly evaluate the spline repetatively later on return c3a, c3b, c1a, c1b, tcontrol def SplineEval(t, t_interval, c3a, c3b, c1a, c1b): ta = t tb = t_interval - t return (c3a*ta*ta + c1a)*ta + (c3b*tb*tb + c1b)*tb def SplineEvalD1(t, t_interval, c3a, c3b, c1a, c1b): ta = t tb = t_interval - t return c3a*ta*ta*3.0 + c1a - (c3b*tb*tb*3.0 + c1b) def SplineEvalD2(t, t_interval, c3a, c3b, c1a, c1b): ta = t tb = t_interval - t return c3a*ta*6.0 + c3b*tb*6.0 def SplineInterpEval(t, c3a, c3b, c1a, c1b, tcontrol): i = bisect.bisect(tcontrol, t) - 1 if i < 0: i = 0 if i >= len(tcontrol)-1: i = len(tcontrol)-2 return SplineEval(t-tcontrol[i], tcontrol[i+1]-tcontrol[i], c3a[i], c3b[i], c1a[i], c1b[i]) def SplineInterpEvalD1(t, c3a, c3b, c1a, c1b, tcontrol): i = bisect.bisect(tcontrol, t) - 1 if i < 0: i = 0 if i >= len(tcontrol)-1: i = len(tcontrol)-2 return SplineEvalD1(t-tcontrol[i], tcontrol[i+1]-tcontrol[i], c3a[i], c3b[i], c1a[i], c1b[i]) def SplineInterpEvalD2(t, c3a, c3b, c1a, c1b, tcontrol): i = bisect.bisect(tcontrol, t) - 1 if i < 0: i = 0 if i >= len(tcontrol)-1: i = len(tcontrol)-2 return SplineEvalD2(t-tcontrol[i], tcontrol[i+1]-tcontrol[i], c3a[i], c3b[i], c1a[i], c1b[i]) def SplineCurvature2D(t, t_interval, c3a, c3b, c1a, c1b): # first derivatives x1,y1 = SplineEvalD1(t, t_interval, c3a, c3b, c1a, c1b) # second derivatives x2,y2 = SplineEvalD2(t, t_interval, c3a, c3b, c1a, c1b) denom = pow((x1*x1 + y1*y1), 1.5) curvature = (x1*y2 - x2*y1) / denom return curvature def SplineInterpCurvature2D(t, c3a, c3b, c1a, c1b, tcontrol): i = bisect.bisect(tcontrol, t) - 1 if i < 0: i = 0 if i >= len(tcontrol)-1: i = len(tcontrol)-2 return SplineCurvature2D(t-tcontrol[i], tcontrol[i+1]-tcontrol[i], c3a[i], c3b[i], c1a[i], c1b[i]) def ResampleCurve(x_orig, num_points, alpha=0.5): """ Given a list (or numpy array) of points in n-dimensional space that lie along some curve, this function returns a new list of "num_points" points which are uniformly distributed along the original curve. This is done using cubic spline interpolation (which is tuned by the "alpha" parameter). https://en.wikipedia.org/wiki/Cubic_Hermite_spline#Catmull%E2%80%93Rom_spline Here "uniformly" means distributed at even intervals in the spline- parameter-space, not in physical distance. (If the original points were not uniformly distributed along the curve, then new points won't be either.) This function has not been optimized for speed. """ assert(len(x_orig) >= 4) num_dimensions = len(x_orig[0]) x_new = np.zeros((num_points, num_dimensions)) c3a, c3b, c1a, c1b, tcontrol = \ CalcNaturalCubicSplineCoeffs(x_orig, alpha) tmin = 0.0 tmax = tcontrol[-1] for i in range(0, num_points): t = tmin + i*((tmax - tmin) / (num_points-1)) x_new[i] = SplineInterpEval(t, c3a, c3b, c1a, c1b, tcontrol) return x_new class InputError(Exception): """ A generic exception object containing a string for error reporting. (Raising this exception implies that the caller has provided a faulty input file or argument.) """ def __init__(self, err_msg): self.err_msg = err_msg def __str__(self): return self.err_msg def __repr__(self): return str(self) def main(): try: ####### Main Code Below: ####### sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+'\n') spline_exponent_alpha = 0.5 use_linear_interpolation = False # Parse the argument list: if len(sys.argv) <= 1: raise InputError("Missing arguments\n"+g_usage_str+"\n") n_new = int(sys.argv[1]) if len(sys.argv) > 2: scale = float(sys.argv[2]) else: scale = 1.0 if len(sys.argv) > 3: spline_exponent_alpha = float(sys.argv[3]) coords_orig = [] lines = sys.stdin.readlines() for line in lines: tokens = line.split() if (len(tokens) > 0): coords_orig.append(list(map(float, tokens))) g_dim = len(tokens) n_orig = len(coords_orig) x_orig = np.array(coords_orig) if n_orig < 2: raise InputError("Input file contains less than two lines of coordinates.") if n_orig < 4: use_linear_interpolation = True if n_new < 2: raise InputError("Output file will contain less than two lines of coordinates.") #coords_new = [[0.0 for d in range(0, g_dim)] for i in range(0, n_new)] x_new = np.zeros((n_new, g_dim)) if use_linear_interpolation: for i_new in range(0, n_new): I_orig = (i_new) * (float(n_orig-1) / float(n_new-1)) i_orig = int(floor(I_orig)) i_remainder = I_orig - i_orig if (i_new < n_new-1): for d in range(0, g_dim): x_new[i_new][d] = (x_orig[i_orig][d] + i_remainder*(x_orig[i_orig+1][d]- x_orig[i_orig][d])) else: for d in range(0, g_dim): x_new[i_new][d] = x_orig[n_orig-1][d] else: x_new = ResampleCurve(x_orig, n_new, spline_exponent_alpha) # print the coordates for i in range(0, n_new): for d in range(0, g_dim-1): sys.stdout.write(str(x_new[i][d]*scale) + ' ') sys.stdout.write(str(x_new[i][g_dim-1]*scale) + "\n") except (ValueError, InputError) as err: sys.stderr.write('\n' + 'Error:\n\n' + str(err) + '\n') sys.exit(1) if __name__ == '__main__': main() moltemplate-2.22.4/moltemplate/ltemplify.py000077500000000000000000010307121505070741300210370ustar00rootroot00000000000000#!/usr/bin/env python3 # -*- coding: utf-8 -*- # Author: Andrew Jewett (jewett.aij at g mail) # License: MIT License (See LICENSE.md) # Copyright (c) 2013 """ ltemplify.py The "ltemplify.py" script can be used to convert existing LAMMPS input script and data files into a single .lt file (which typically includes geometry, topology and force-field information for a single molecule in your system). Example: ltemplify.py -name Mol file.in file.data > mol.lt This creates a template for a new type of molecule (named "Mol"), consisting of all the atoms in the lammps files you included, and saves this data in a single ttree file ("mol.lt"). This file can be used with moltemplate to define large systems containing this molecule. """ import sys from collections import defaultdict if sys.version < '2.6': raise InputError('Error: Using python ' + sys.version + '\n' ' Alas, you must upgrade to a newer version of python (2.7 or later).') elif sys.version > '3': from io import StringIO else: from StringIO import StringIO try: from .ttree_lex import * from .lttree_styles import * except (ImportError, SystemError, ValueError): # not installed as a package from ttree_lex import * from lttree_styles import * g_program_name = __file__.split('/')[-1] # = 'ltemplify.py' g_version_str = '0.69.0' g_date_str = '2021-8-30' def Intify(s): if s.isdigit(): return int(s) elif s[0:2] == 'id': return int(s[2:]) elif s[0:4] == 'type': return int(s[4:]) else: return s def IsNumber(s): try: float(s) return True except (ValueError, TypeError): return False def StringToInterval(sel_str, slice_delim='*'): # Split a string into 1-3 tokens using the slice_delim and convert to int. # What a mess. I should rewrite this function i_slice = sel_str.find(slice_delim) if i_slice == -1: a = sel_str b = sel_str c = '' else: a = sel_str[:i_slice] bc = sel_str[i_slice + len(slice_delim):] b = '' c = '' i_slice = bc.find(slice_delim) if i_slice == -1: b = bc c = '' else: b = bc[:i_slice] c = bc[i_slice + len(slice_delim):] if a == '': a = None elif a.isdigit(): a = int(a) else: raise InputError('Error: invalid selection string \"' + sel_str + '\"\n') if b == '': b = None elif b.isdigit(): b = int(b) else: raise InputError('Error: invalid selection string \"' + sel_str + '\"\n') if c == '': c = None elif c.isdigit(): c = int(c) else: raise InputError('Error: invalid selection string \"' + sel_str + '\"\n') if c == None: return (a, b) else: return (a, b, c) # Selections are simply lists of 2-tuples (pairs) def LammpsSelectToIntervals(sel_str, slice_delim='*', or_delim=', '): """ This function converts a string such as "1*4 6 9*12 50*70*10" into a list of tuples, for example: [(1,4), (6,6), (9,12), (50,50), (60,60), (70,70)] In general, the of intervals has the form: [(a1,b1), (a2,b2), (a3,b3), ... ] An atom is considered to belong to this selection if it happens to lie within the closed interval [a,b] for any pair of a,b values in the list of intervals. If for a given pair a,b, either a or b is "None", then that a or b value is not used to disqualify membership in the interval. (Similar to -infinity or +infinity. In other words if a is set to None, then to belong to the interval it is enough to be less than b.) """ selection_list = [] # tokens = sel_str.split(or_delim) <-- Not what we want when # len(or_delim)>1 tokens = LineLex.TextBlock2Lines(sel_str, or_delim, keep_delim=False) for token in tokens: token = token.strip() interval = StringToInterval(token, slice_delim) if len(interval) == 2: # Normally, "interval" should be a tuple containing 2 entries selection_list.append(interval) else: assert(len(interval) == 3) # Handle 1000:2000:10 notation # (corresponding to 1000, 1010, 1020, 1030, ..., 1990, 2000) a = interval[0] b = interval[1] incr = interval[2] i = a while i <= b: selection_list.append((i, i)) i += incr return selection_list def IntervalListToMinMax(interval_list): min_a = None max_b = None for (a, b) in interval_list: if ((not (type(a) is int)) or (not (type(b) is int))): return None, None # only integer min/max makes sense. otherwise skip if (min_a == None) or (a < min_a): min_a = a if (max_b == None) or (b > max_b): max_b = b return min_a, max_b def MergeIntervals(interval_list): """ A crude simple function that merges consecutive intervals in the list whenever they overlap. (This function does not bother to compare non-consecutive entries in the interval_list.) """ i = 1 while i < len(interval_list): if ((interval_list[i - 1][1] == None) or (interval_list[i - 1][1] + 1 >= interval_list[i][0])): interval_list[i - 1] = (interval_list[i - 1] [0], interval_list[i][1]) del interval_list[i] else: i += 1 def BelongsToSel(i, sel): if (i == None) or (sel == None) or (len(sel) == 0): # If the user has not specified a selection for this category, # then by default all objects are accepted return True elif (type(i) is str): if i.isdigit(): i = int(i) else: return True belongs = False for interval in sel: assert(len(interval) == 2) if interval[0]: if i >= interval[0]: if (interval[1] == None) or (i <= interval[1]): belongs = True break elif interval[1]: if i <= interval[1]: belongs = True break else: # In that case, the user entered something like "*" # which covers all possible numbers belongs = True break return belongs def LookupVarName(i, int2name=None, default_name = ''): if int2name and (i in int2name): var_name = int2name[i] else: var_name = default_name + str(i) return var_name def Stringify(i, int2name, prefix1, prefix2, default_name = ''): var_name = LookupVarName(i, int2name, default_name) if var_name.find(' ') != -1: formatted_var_name = prefix1 + '{' + prefix2 + ':' + var_name + '}' else: formatted_var_name = prefix1 + prefix2 + ':' + var_name return formatted_var_name def ProcessShakeRattle(sf_l_in_fix_shake_rattle, # lines containing fix shake or rattle commands sf_needed_atomtypes, # atom types selected by user sf_atomtypes_int2name, sf_needed_bondtypes, # bond types selected by user sf_bondtypes_int2name, sf_needed_angletypes, # angle types selected by user sf_angletypes_int2name, groups_needed, sf_indent): """ The sf_l_in_fix_shake_rattle list will be updated, discarding commands which are no longer needed. This function deletes fix shake or fix rattle commands which involve atom, bond, and angle types which were not selected ("needed") by the user. The "fix shake" and "fix rattle" commands use exactly the same syntax. So I wrote a function which works on both kinds of commands. """ i_line = 0 while i_line < len(sf_l_in_fix_shake_rattle): line = sf_l_in_fix_shake_rattle[i_line] tokens = line.strip().split() if len(tokens) < 4: break fixid = tokens[1] group_name = tokens[2] delete_this_command = True assert((tokens[3].find('shake') == 0) or (tokens[3].find('rattle') == 0)) # parse the list of angle types #i_token = tokens.index('a') for i_token in range(0, len(tokens)): if tokens[i_token] == 'a': break if i_token != len(tokens): i_token += 1 while (i_token < len(tokens)) and tokens[i_token].isdigit(): # delete angle types from the list which # do not belong to the selection btype = int(tokens[i_token]) if int(tokens[i_token]) in sf_needed_angletypes: var_descr = Stringify(btype, sf_angletypes_int2name, '@','angle','type') tokens[i_token] = var_descr i_token += 1 delete_this_command = False else: del tokens[i_token] # parse the list of bond types #i_token = tokens.index('b') for i_token in range(0, len(tokens)): if tokens[i_token] == 'b': break if i_token != len(tokens): i_token += 1 while (i_token < len(tokens)) and tokens[i_token].isdigit(): # delete bond types from the list which # do not belong to the selection btype = int(tokens[i_token]) if int(tokens[i_token]) in sf_needed_bondtypes: var_descr = Stringify(btype, sf_bondtypes_int2name, '@','bond','type') tokens[i_token] = var_descr i_token += 1 delete_this_command = False else: del tokens[i_token] # parse the list of atom types # i_token = tokens.index('t') for i_token in range(0, len(tokens)): if tokens[i_token] == 't': break if i_token != len(tokens): i_token += 1 while (i_token < len(tokens)) and tokens[i_token].isdigit(): # delete atom types from the list which # do not belong to the selection btype = int(tokens[i_token]) if int(tokens[i_token]) in sf_needed_atomtypes: var_descr = Stringify(btype, sf_atomtypes_int2name, '@','atom','type') tokens[i_token] = var_descr i_token += 1 delete_this_command = False else: del tokens[i_token] # Selecting atoms by mass feature should still work, so we # don't need to delete or ignore these kinds of commands. # for i_token in range(0, len(tokens)): # if tokens[i_token] == 'm': # break # if i_token != len(tokens): # delete_this_command = True if 'mol' in tokens: # What does the 'mol' keyword do? # https://lammps.sandia.gov/doc/fix_shake.html # (Excerpt below:) # # mol value = template-ID # template-ID = ID of molecule template specified # in a separate molecule command. See: # # ltemplify.py does not yet know how to parse files read by the # molecule command (https://lammps.sandia.gov/doc/molecule.html) # so I ignore these commands for now. -Andrew 2019-11-11 delete_this_command = True if not (group_name in groups_needed): delete_this_command = True if delete_this_command: sys.stderr.write('WARNING: Ignoring line \n\"' + sf_l_in_fix_shake_rattle[i_line].rstrip() + '\"\n') del sf_l_in_fix_shake_rattle[i_line] else: sf_l_in_fix_shake_rattle[i_line] = (' ' * sf_indent) + ' '.join(tokens) i_line += 1 class Ltemplify(object): def __init__(self, argv): """ The constructor requires a list of command line arguments to figure out the format of the output file we will generate. This meaning of these arguments is explained in "doc_ltemplify.md": https://github.com/jewettaij/moltemplate/blob/master/doc/doc_ltemplify.md Note: You can either specify the input scripts and data files in the argument list, OR specify them later by passing them as arguments to the Convert() member function. The second approach is preferred. """ self.atom_column_names = [] self.non_empty_output = False self.no_warnings = True self.indent = 2 self.cindent = 0 self.atomid_selection = [] self.atomtype_selection = [] self.molid_selection = [] self.mol_name = '' self.preamble_text = '' self.min_sel_atomid = None self.min_sel_atomtype = None self.min_sel_bondid = None self.min_sel_bondtype = None self.min_sel_angleid = None self.min_sel_angletype = None self.min_sel_dihedralid = None self.min_sel_dihedraltype = None self.min_sel_improperid = None self.min_sel_impropertype = None self.max_sel_atomid = None self.max_sel_atomtype = None self.max_sel_bondid = None self.max_sel_bondtype = None self.max_sel_angleid = None self.max_sel_angletype = None self.max_sel_dihedralid = None self.max_sel_dihedraltype = None self.max_sel_improperid = None self.max_sel_impropertype = None self.needed_atomids = set([]) self.needed_atomtypes = set([]) self.needed_molids = set([]) self.needed_bondids = set([]) self.needed_bondtypes = set([]) self.needed_angleids = set([]) self.needed_angletypes = set([]) self.needed_dihedralids = set([]) self.needed_dihedraltypes = set([]) self.needed_improperids = set([]) self.needed_impropertypes = set([]) self.needed_cmapids = set([]) self.needed_cmaptypes = set([]) self.min_needed_atomtype = None self.max_needed_atomtype = None self.min_needed_bondtype = None self.max_needed_bondtype = None self.min_needed_angletype = None self.max_needed_angletype = None self.min_needed_dihedraltype = None self.max_needed_dihedraltype = None self.min_needed_impropertype = None self.max_needed_impropertype = None self.min_needed_cmaptype = None self.max_needed_cmaptype = None self.min_needed_atomid = None self.max_needed_atomid = None self.min_needed_molid = None self.max_needed_molid = None self.min_needed_bondid = None self.max_needed_bondid = None self.min_needed_angleid = None self.max_needed_angleid = None self.min_needed_dihedralid = None self.max_needed_dihedralid = None self.min_needed_improperid = None self.max_needed_improperid = None self.min_needed_cmapid = None self.max_needed_cmapid = None # To process the selections, we need to know the atom style: self.atom_style_undefined = True self.i_atomid = None self.i_atomtype = None self.i_molid = None self.i_x = None self.i_y = None self.i_z = None self.l_in_init = [] self.l_in_settings = [] self.l_in_masses = [] self.l_in_pair_coeffs = [] self.l_in_bond_coeffs = [] self.l_in_angle_coeffs = [] self.l_in_dihedral_coeffs = [] self.l_in_improper_coeffs = [] self.l_in_group = [] self.l_in_set = [] self.l_in_set_static = [] self.l_in_fix_shake = [] self.l_in_fix_rattle = [] self.l_in_fix_rigid = [] self.l_in_fix_poems = [] self.l_in_fix_qeq = [] self.l_in_fix_qmmm = [] self.l_data_masses = [] self.l_data_bond_coeffs = [] self.l_data_angle_coeffs = [] self.l_data_dihedral_coeffs = [] self.l_data_improper_coeffs = [] self.l_data_cmap_coeffs = [] self.l_data_pair_coeffs = [] self.l_data_pairij_coeffs = [] self.l_data_atoms = [] self.l_data_velocities = [] self.l_data_bonds = [] self.l_data_angles = [] self.l_data_dihedrals = [] self.l_data_impropers = [] self.l_data_cmap = [] # class2 force fields # l_in_bondbond_coeffs = [] <--not needed, included in l_in_angle_coeff # l_in_bondangle_coeffs = [] <--not needed, included in l_in_angle_coeff # l_in_middlebondtorsion_coeffs = [] not needed, included in l_in_dihedral_coeff # l_in_endbondtorsion_coeffs = [] <--not needed, included in l_in_dihedral_coeff # l_in_angletorsion_coeffs = [] <--not needed, included in l_in_dihedral_coeff # l_in_angleangletorsion_coeffs = [] not needed, included in l_in_dihedral_coeff # l_in_bondbond13_coeffs = [] <--not needed, included in l_in_dihedral_coeff # l_in_angleangle_coeffs = [] <--not needed, included in # l_in_improper_coeff self.l_data_bondbond_coeffs = [] self.l_data_bondangle_coeffs = [] self.l_data_middlebondtorsion_coeffs = [] self.l_data_endbondtorsion_coeffs = [] self.l_data_angletorsion_coeffs = [] self.l_data_angleangletorsion_coeffs = [] self.l_data_bondbond13_coeffs = [] self.l_data_angleangle_coeffs = [] # non-point-like particles: self.l_data_ellipsoids = [] self.l_data_lines = [] self.l_data_triangles = [] # automatic generation of bonded interactions by type: self.l_data_angles_by_type = [] self.l_data_dihedrals_by_type = [] self.l_data_impropers_by_type = [] self.atoms_already_read = False self.some_pair_coeffs_read = False self.complained_atom_style_mismatch = False self.infer_types_from_comments = True self.ignore_coeffs = False self.ignore_angles_dihedrals_impropers = False self.ignore_bond_types = False self.ignore_masses = False self.forbid_type_name_duplicates = False self.prepend_atom_type = '' self.atom_type_map = {} self.remove_coeffs_from_data_file = True # self.input_data_file Name of the data file we will read. # self.input_script_files Name of the LAMMPS input scripts to be read. self.input_data_file = None self.input_script_files = [] # Normally these self.input_file... data members are not necessary # when this function is invoked from within python. # Python users will specify the list of files they want to read # by passing arguments to the "Convert()" member function. # These members are only needed when this function is used to parse # all of the arguments from the command line. Those arguments will # include a list of the names of input files that we need to read. # The next two data members are then used to store that information. # Parse the argument list. # Arguments are explained in the ltemplify.py documentation located at: # https://github.com/jewettaij/moltemplate/blob/master/doc/utils/doc_ltemplify.md atom_type_map_fname = '' i = 0 while i < len(argv): #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') if argv[i] == '-columns': if i + 1 >= len(argv): raise InputError('Error: the \"' + argv[i] + '\" argument should be followed by a quoted\n' ' string which contains a space-delimited list of the names of\n' ' of columns in the \"Atoms\" section of the LAMMPS data file.\n' ' If the list contains the symbols:\n' ' \"atom-ID\" or \"atomid\", they are interpreted\n' ' as unique atom ID numbers, and columns named\n' ' \"atom-type\" or \"atomtype\" are interpreted\n' ' as atom types. Finally, columns named\n' ' \"molecule-ID\", \"molecule\", or \"mol-ID\", or \"mol\"\n' ' are interpreted as unique molecule id numbers.\n' 'Example:\n' ' ' + argv[ i] + ' \'atom-ID atom-type q polarizability molecule-ID x y z\'\n' ' defines a custom atom_style containing the properties\n' ' atom-ID atom-type q polarizability molecule-ID x y z\n' ' Make sure you enclose the entire list in quotes.\n') self.atom_column_names = argv[i+1].strip('\"\'').strip().split() del argv[i:i + 2] elif argv[i] == '-preamble': if i + 1 >= len(argv): raise InputError( 'Error: ' + argv[i] + ' flag should be followed by a string.\n') self.cindent = 2 self.indent += self.cindent self.preamble_text += argv[i + 1] del argv[i:i + 2] elif ((argv[i] == '-name') or (argv[i] == '-molname') or (argv[i] == '-molecule-name') or (argv[i] == '-molecule_name')): if i + 1 >= len(argv): raise InputError( 'Error: ' + argv[i] + ' flag should be followed by a molecule type name.\n') self.cindent = 2 self.indent += self.cindent self.mol_name = argv[i + 1] del argv[i:i + 2] elif ((argv[i].lower() == '-atomstyle') or (argv[i].lower() == '-atom_style') or (argv[i].lower() == '-atom-style')): if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed by a an atom_style name.\n' ' (or single quoted string which includes a space-separated\n' ' list of column names).\n') self.atom_style_undefined = False self.atom_column_names = AtomStyle2ColNames(argv[i + 1]) if (argv[i + 1].strip().split()[0] in g_style_map): self.l_in_init.append((' ' * self.indent) + 'atom_style ' + argv[i + 1] + '\n') sys.stderr.write('\n \"Atoms\" column format:\n') sys.stderr.write(' ' + (' '.join(self.atom_column_names)) + '\n') self.i_atomid, self.i_atomtype, self.i_molid = ColNames2AidAtypeMolid( self.atom_column_names) # Which columns contain the coordinates? ii_coords = ColNames2Coords(self.atom_column_names) assert(len(ii_coords) == 1) self.i_x = ii_coords[0][0] self.i_y = ii_coords[0][1] self.i_z = ii_coords[0][2] if self.i_molid: sys.stderr.write(' (i_atomid=' + str(self.i_atomid + 1) + ', i_atomtype=' + str( self.i_atomtype + 1) + ', i_molid=' + str(self.i_molid + 1) + ')\n\n') else: sys.stderr.write(' (i_atomid=' + str(self.i_atomid + 1) + ', i_atomtype=' + str(self.i_atomtype + 1) + ')\n') del argv[i:i + 2] elif ((argv[i].lower() == '-id') or (argv[i].lower() == '-atomid') or #(argv[i].lower() == '-atomids') or (argv[i].lower() == '-atom-id') #(argv[i].lower() == '-atom-ids') or #(argv[i].lower() == '-$atom') or #(argv[i].lower() == '-$atoms') ): if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed by a list of integers\n' ' (or strings). These identify the group of atoms you want to\n' ' to include in the template you are creating.\n') self.atomid_selection += LammpsSelectToIntervals(argv[i + 1]) self.min_sel_atomid, self.max_sel_atomid = IntervalListToMinMax( self.atomid_selection) del argv[i:i + 2] elif ((argv[i].lower() == '-datacoeffs') or (argv[i].lower() == '-datacoeff') or (argv[i].lower() == '-Coeff') or (argv[i].lower() == '-Coeffs')): self.remove_coeffs_from_data_file = False del argv[i:i + 1] elif ((argv[i].lower() == '-type') or #(argv[i].lower() == '-t') or (argv[i].lower() == '-atomtype') or (argv[i].lower() == '-atom-type') #(argv[i].lower() == '-atomtypes') or #(argv[i].lower() == '-atom-types') or #(argv[i].lower() == '-@atom') or #(argv[i].lower() == '-@atoms') or #(argv[i].lower() == '-@atomtype') or #(argv[i].lower() == '-@atomtypes') ): if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed by a list of integers.\n' ' (or strings). These identify the group of atom types you want to\n' ' to include in the template you are creating.\n') self.atomtype_selection += LammpsSelectToIntervals(argv[i + 1]) self.min_sel_atomtype, self.max_sel_atomtype = IntervalListToMinMax( self.atomtype_selection) del argv[i:i + 2] elif ((argv[i].lower() == '-mol') or #(argv[i].lower() == '-m') or (argv[i].lower() == '-molid') or #(argv[i].lower() == '-molids') or (argv[i].lower() == '-mol-id') or #(argv[i].lower() == '-mol-ids') or #(argv[i].lower() == '-molecule') or (argv[i].lower() == '-moleculeid') or (argv[i].lower() == '-molecule-id') #(argv[i].lower() == '-molecules') or #(argv[i].lower() == '-molecule-ids') or #(argv[i].lower() == '-$mol') or #(argv[i].lower() == '-$molecule') ): if i + 1 >= len(argv): sys.stderr.write('Error: ' + argv[i] + ' flag should be followed by a list of integers.\n' ' (or strings). These identify the group of molecules you want to\n' ' include in the template you are creating.\n') self.molid_selection += LammpsSelectToIntervals(argv[i + 1]) del argv[i:i + 2] elif (argv[i] == '-ignore-comments'): self.infer_types_from_comments = False del argv[i:i + 1] elif (argv[i] == '-infer-comments'): self.infer_types_from_comments = True del argv[i:i + 1] elif (argv[i] == '-ignore-coeffs'): self.ignore_coeffs = True del argv[i:i + 1] elif (argv[i] == '-ignore-angles'): self.ignore_angles_dihedrals_impropers = True del argv[i:i + 1] elif (argv[i] == '-ignore-bond-types'): self.ignore_bond_types = True del argv[i:i + 1] elif (argv[i] == '-ignore-masses'): self.ignore_masses = True del argv[i:i + 1] elif (argv[i] == '-ignore-duplicates'): self.forbid_type_name_duplicates = False del argv[i:i + 1] elif (argv[i] == '-forbid-duplicates'): self.forbid_type_name_duplicates = True del argv[i:i + 1] elif (argv[i] == '-prepend-atom-type'): self.prepend_atom_type = argv[i+1] if ((len(self.prepend_atom_type) > 0) and (self.prepend_atom_type[-1] != '/')): self.prepend_atom_type += '/' del argv[i:i + 2] elif (argv[i] == '-atom-type-map'): atom_type_map_fname = argv[i+1] del argv[i:i + 2] else: i += 1 # We might need to parse the simulation boundary-box. # If so, use these variables. (None means uninitialized.) self.boundary_xlo = None self.boundary_xhi = None self.boundary_ylo = None self.boundary_yhi = None self.boundary_zlo = None self.boundary_zhi = None self.boundary_xy = None self.boundary_yz = None self.boundary_xz = None # atom type names #self.atomtypes_name2int = {} self.atomtypes_name2list = defaultdict(list) self.atomtypes_name2int = {} self.atomtypes_int2name = {} # self.atomids_name2int = {} not needed self.atomids_int2name = {} self.atomids_by_type = defaultdict(list) self.atomid2type = {} self.atomid2mol = {} # molecule id names self.molids_int2name = {} #(empty for now. perhaps I'll fill this later) # bond type names self.bondtypes_int2name = {} # angle type names self.angletypes_int2name = {} # dihedral type names self.dihtypes_int2name = {} # improper type names self.imptypes_int2name = {} #--------------------------------------------------------- #-- The remaining arguments are files that the user wants #-- us to read and convert. It is typical to have #-- multiple input files, because LAMMPS users often #-- store their force field parameters in either the LAMMPS #-- data files and input script files, or both. #-- We want to search all of the LAMMPS input files in #-- order to make sure we extracted all the force field #-- parameters (coeff commands). #--------------------------------------------------------- if len(argv) > 0: self.input_data_file = argv[-1] #the last argument is the data file self.input_script_files = argv[:-1] # optional input script files # If the user specified an -atom-type-map file, then read the file if atom_type_map_fname != '': self.infer_types_from_comments = False try: atom_type_map_file = open(atom_type_map_fname, 'r') for line_orig in atom_type_map_file: line = line_orig comment_text = '' ic = line_orig.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line_orig[:ic] line = line.strip() tokens = line.split() if len(tokens) == 2: orig_type = tokens[0] new_type = tokens[1] if new_type[0:6]=='@atom:': new_type = new_type[6:] self.atom_type_map[orig_type] = new_type except IOError: raise InputError('Error: unable to open file:\n' ' \"' + fname + '\"\n' ' for reading.\n') def Convert(self, out_file, input_data_file=None, input_script_files=None): """ Converts a data file (and, optionally, one or more input script files) into a new file ("out_file") which is in MOLTEMPLATE (.LT) format. The arguments can be either filenames or StringIO objects. The "input_script_file" argument can be a single string or StringIO object, or a list of such objects. (See doc_ltemplify.md for details.) """ # We need to know the list of files we will read. # If the caller did not specify parameters, then copy them # from self.input_data_file and self.input_script_files. # If the caller did specify these files, this will override the list of # files stored in in self.input_data_file and self.input_script_files. if input_data_file == None: input_data_file = self.input_data_file assert(input_data_file != None) if input_script_files == None: input_script_files = self.input_script_files elif (not hasattr(input_script_files, '__getitem__')): input_script_files = [input_script_files] # (Note: The "data" file is assumed to be the last entry in the list.) input_files = input_script_files + [input_data_file] assert(len(input_files) > 0) input_files_txt = ['' for f in input_files] input_files_sio = [None for f in input_files] #### READ ALL OF THE INPUT FILES AND SAVE THEIR TEXT FOR LATER for i_f in range(0, len(input_files)): fname = input_files[i_f] if isinstance(fname, str): try: input_file = open(fname, 'r') except IOError: raise InputError('Error: unrecognized argument (\"' + fname + '\"),\n' ' OR unable to open file:\n' '\n' ' \"' + fname + '\"\n' ' for reading.\n' '\n' ' (If you were not trying to open a file with this name,\n' ' then there is a problem in your argument list.)\n') sys.stderr.write('reading file \"' + fname + '\"\n') else: input_file = fname #then "fname" is a file stream, not a string input_files_txt[i_f] = input_file.read() #### FINISHED READING THE FILES # Now create StringIO versions of these files for i_f in range(0, len(input_files)): input_files_sio[i_f] = StringIO(input_files_txt[i_f]) # Split this list of files into a LAMMPS data files and input scripts: # (Note: The "data" file is assumed to be the last entry in the list.) assert(len(input_files_sio) > 0) input_data_file_sio = input_files_sio[-1] input_script_files_sio = input_files_sio[:-1] # PASS 1 # Determine the atom_style, as well as the atom type names self.Pass1(input_data_file_sio, input_script_files_sio) # PASS 2 # Parse all other sections of the LAMMPS files, # including Atoms, Bonds, Angles, Dihedrals, Impropers and Masses # Again, create StringIO versions of these files for reading again. for i_f in range(0, len(input_files)): input_files_sio[i_f] = StringIO(input_files_txt[i_f]) input_data_file_sio = input_files_sio[-1] input_script_files_sio = input_files_sio[:-1] self.Pass2(input_data_file_sio, input_script_files_sio) # POST PROCESSING: # Deal with CUSTOM atom type and bonded interaction type names. # # Infer the atomtype names, (and bondtype names, angletype names, # dihedraltype names, and impropertype names) # ...from comments located in the data file self.PostProcess1() # Determine atomid names from atomtype names, and update the references # to these atomids the "Atoms", "Velocities", "Ellipsoids",... sections. self.PostProcess2() # Discard unnecessary information. # Delete the bonded and nonbonded interactions involving atoms # that we don't care about (atoms that were not selected by the user). # This is also a good time to update the references to the atomids in # bonded interactions (to refer to custom atomid names, if applicable). self.PostProcess3() # Print all the information contained in the list variables # (such as "l_in_..." and "l_data_...") to a file (out_file). self.Write(out_file) def Pass1(self, input_data_file, input_script_files): "PASS1: determine the atom_style, as well as the atom type names." sys.stderr.write(Ltemplify.Pass1.__doc__+'\n') atom_style_str = '' input_files = input_script_files + [input_data_file] for i_arg in range(0, len(input_files)): fname = input_files[i_arg] if isinstance(fname, str): try: lammps_file = open(fname, 'r') except IOError: raise InputError('Error: unrecognized argument (\"' + fname + '\"),\n' ' OR unable to open file:\n' '\n' ' \"' + fname + '\"\n' ' for reading.\n' '\n' ' (If you were not trying to open a file with this name,\n' ' then there is a problem in your argument list.)\n') sys.stderr.write('reading file \"' + fname + '\"\n') else: lammps_file = fname #then "fname" is a file stream, not a string lex = LineLex(lammps_file, fname) lex.source_triggers = set(['include', 'import']) lex.commenters = '' # do not ignore comments # set up lex to accept most characters in file names: lex.wordterminators = '(){}' + lex.whitespace # set up lex to understand the "include" statement: lex.source = 'include' lex.escape = '\\' while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line_orig.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line_orig[:ic] line = line.strip() #sys.stderr.write(' processing \"'+line.strip()+'\", (\"'+lex.infile+'\":'+str(lex.lineno)+')\n') tokens = line.split() if (len(tokens) > 0): if ((tokens[0] == 'atom_style') and self.atom_style_undefined): if self.atom_style_undefined: self.atom_style_undefined = False atom_style_str = comment_text.strip() sys.stderr.write( ' Atom Style found. Processing: \"' + line + '\"\n') if self.atoms_already_read: raise InputError('Error: The file containing the \"atom_style\" command must\n' ' come before the data file in the argument list.\n' ' (The templify program needs to know the atom style before reading\n' ' the data file. Either change the order of arguments so that the\n' ' LAMMPS input script file is processed before the data file, or use\n' ' the \"-atom_style\" command line argument to specify the atom_style.)\n') atom_style_str = ' '.join(tokens[1:]) # skip over the 'atom_style ' elif (line == 'Atoms'): sys.stderr.write(' reading \"' + line + '\"\n') # Check to see if the atom_style was specified # in a comment at the end of this line. if self.atom_style_undefined: self.atom_style_undefined = False atom_style_str = comment_text.strip() elif (line == 'Masses'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: # Read the next line of text but don't skip comments #comment_char_backup = lex.commenters lex.commenters = '' line_orig = lex.ReadLine() #lex.commenters = comment_char_backup line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.rstrip() if line.strip() in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.strip().split() if len(tokens) > 0: atomtype = Intify(tokens[0]) atomtype_name = 'type' + str(atomtype) if comment_text != '': # Assume the entire comment is the atom type atomtype_name = comment_text.strip() # COMMENTING OUT: ## Assume the first word after the comment ## character is the atom type name #comment_tokens = comment_text.split() ##comment_tokens = SplitQuotedString(comment_text, ## comment_char='') #atomtype_name = (self.prepend_atom_type + # comment_tokens[0]) if BelongsToSel(atomtype, self.atomtype_selection): #Infer atom type names from comment strings? if self.infer_types_from_comments: self.atomtypes_name2list[atomtype_name].append(atomtype) else: self.atomtypes_int2name[atomtype] = ('type' + str(atomtype)) if self.infer_types_from_comments: for atypename, ilist in self.atomtypes_name2list.items(): assert(len(ilist) > 0) if len(ilist) == 1: self.atomtypes_int2name[ilist[0]] = atypename self.atomtypes_name2int[atypename] = ilist[0] for atypename, ilist in self.atomtypes_name2list.items(): if len(ilist) > 1: if self.forbid_type_name_duplicates: raise InputError('Error: duplicate atom type names in Masses section: \"' + atypename + '\"\n' ' (By default ' + g_program_name + ' attempts to infer atom type names from\n' ' comments which appear in the \"Masses\" section of your data file.)\n' ' This error message occurs if two different atom types\n' ' have the same name (in the comments section)\n' ' You can avoid this error by adding the \"-ignore-duplicates\" argument.\n') # If there are multiple different atom types # corresponding to the same name (eg "C") # then add a numeric suffix to the name # (eg "C1", "C2", ...). ilist = sorted(ilist) isuffix = 1 I = 0 while I < len(ilist): name_attempt = atypename+str(isuffix) if ((name_attempt in self.atomtypes_name2int) or (name_attempt in self.atomtypes_name2list)): # Be careful not to create a name # that has already been used. # Keep incrementing "isuffix" until # "name_attempt" has not been used isuffix += 1 else: self.atomtypes_name2int[name_attempt] = ilist[I] self.atomtypes_int2name[ilist[I]] = name_attempt I += 1 # We are finished reading that file. close it. lammps_file.close() # (As a C++ programmer, this is why I don't like the fact # that python uses indentation exclusively to indicate scope. # To be fair, I should use more function calls...) # Loop over input files... # Now we are through reading all of the LAMMPS input files. if atom_style_str == '': # The default atom_style is "full" atom_style_str = 'full' sys.stderr.write('\n atom_style = \"'+atom_style_str+'\"\n') self.atom_column_names = AtomStyle2ColNames(atom_style_str) self.i_atomid, self.i_atomtype, self.i_molid = ColNames2AidAtypeMolid( self.atom_column_names) # Which columns contain the coordinates? ii_coords = ColNames2Coords(self.atom_column_names) assert(len(ii_coords) == 1) self.i_x = ii_coords[0][0] self.i_y = ii_coords[0][1] self.i_z = ii_coords[0][2] sys.stderr.write('\n \"Atoms\" column format:\n') sys.stderr.write(' ' + (' '.join(self.atom_column_names)) + '\n') if self.i_molid: sys.stderr.write(' (i_atomid=' + str(self.i_atomid + 1) + ', i_atomtype=' + str( self.i_atomtype + 1) + ', i_molid=' + str(self.i_molid + 1) + ')\n\n') else: sys.stderr.write(' (i_atomid=' + str(self.i_atomid + 1) + ', i_atomtype=' + str(self.i_atomtype + 1) + ')\n\n') self.l_in_init.append((' ' * self.indent) + 'atom_style ' + atom_style_str) def Pass2(self, input_data_file, input_script_files): "PASS2: Parse Atoms, Bonds, Angles, Dihedrals, Impropers and Masses." sys.stderr.write(Ltemplify.Pass2.__doc__+'\n') input_files = input_script_files + [input_data_file] for i_arg in range(0, len(input_files)): fname = input_files[i_arg] if isinstance(fname, str): try: lammps_file = open(fname, 'r') except IOError: raise InputError('Error: unrecognized argument (\"' + fname + '\"),\n' ' OR unable to open file:\n' '\n' ' \"' + fname + '\"\n' ' for reading.\n' '\n' ' (If you were not trying to open a file with this name,\n' ' then there is a problem in your argument list.)\n') sys.stderr.write('reading file \"' + fname + '\"\n') else: lammps_file = fname #then "fname" is a file stream, not a string lex = LineLex(lammps_file, fname) lex.source_triggers = set(['include', 'import']) lex.commenters = '' # do not ignore comments # set up lex to accept most characters in file names: lex.wordterminators = '(){}' + lex.whitespace # set up lex to understand the "include" statement: lex.source = 'include' lex.escape = '\\' while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() #sys.stderr.write(' processing \"'+line+'\", (\"'+lex.infile+'\":'+str(lex.lineno)+')\n') tokens = line.split() if (len(tokens) > 0): if (tokens[0] in set(['units', 'angle_style', 'bond_style', 'dihedral_style', 'improper_style', 'min_style', 'pair_style', 'pair_modify', 'special_bonds', 'kspace_style', 'kspace_modify'])): self.l_in_init.append((' ' * self.indent) + line.lstrip()) # if (line == 'LAMMPS Description'): # sys.stderr.write(' reading \"'+line+'\"\n') # # skip over this section # while lex: # line = lex.ReadLine() # if line in data_file_header_names: # lex.push_raw_text(line+'\n') # <- Save line for later # break elif (line == 'Atoms'): sys.stderr.write(' reading \"' + line + '\"\n') self.atoms_already_read = True # Before attempting to read atomic coordinates, first find # the lattice vectors of the simulation's boundary box: # Why do we care about the Simulation Boundary? # Some LAMMPS data files store atomic coordinates in a # complex format with 6 numbers, 3 floats, and 3 integers. # The 3 floats are x,y,z coordinates. Any additional numbers # following these are integers which tell LAMMPS which cell # the particle belongs to, (in case it has wandered out of # the original periodic boundary box). In order to find # the true location of the particle, we need to offset that # particle's position with the unit-cell lattice vectors: # avec, bvec, cvec (or multiples thereof) # avec, bvec, cvec are the axis of the parallelepiped which # define the simulation's boundary. They are described here: # http://lammps.sandia.gov/doc/Section_howto.html#howto-12 if ((self.boundary_xlo == None) or (self.boundary_xhi == None) or (self.boundary_ylo == None) or (self.boundary_yhi == None) or (self.boundary_zlo == None) or (self.boundary_zhi == None)): raise InputError('Error: Either DATA file lacks a boundary-box header, or it is in the wrong\n' ' place. At the beginning of the file, you need to specify the box size:\n' ' xlo xhi ylo yhi zlo zhi (and xy xz yz if triclinic)\n' ' These numbers should appear BEFORE the other sections in the data file\n' ' (such as the \"Atoms\", \"Masses\", \"Bonds\", \"Pair Coeffs\" sections)\n' '\n' ' Use this format (example):\n' ' -100.0 100.0 xhi xlo\n' ' 0.0 200.0 yhi ylo\n' ' -25.0 50.0 zhi zlo\n' '\n' 'For details, see http://lammps.sandia.gov/doc/read_data.html\n' '\n' ' (NOTE: If the atom coordinates are NOT followed by integers, then\n' ' these numbers are all ignored, however you must still specify\n' ' xlo, xhi, ylo, yhi, zlo, zhi. You can set them all to 0.0.)\n') if not (self.boundary_xy and self.boundary_yz and self.boundary_xz): # Then use a simple rectangular boundary box: avec = (self.boundary_xhi - self.boundary_xlo, 0.0, 0.0) bvec = (0.0, self.boundary_yhi - self.boundary_ylo, 0.0) cvec = (0.0, 0.0, self.boundary_zhi - self.boundary_zlo) else: # Triclinic geometry in LAMMPS is explained here: # http://lammps.sandia.gov/doc/Section_howto.html#howto-12 # http://lammps.sandia.gov/doc/read_data.html avec = (self.boundary_xhi - self.boundary_xlo, 0.0, 0.0) bvec = (self.boundary_xy, self.boundary_yhi - self.boundary_ylo, 0.0) cvec = (self.boundary_xz, self.boundary_yz, self.boundary_zhi - self.boundary_zlo) while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Atoms" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') if ((len(tokens) <= self.i_atomid) or (len(tokens) <= self.i_atomtype) or ((self.i_molid != None) and (len(tokens) <= self.i_molid))): raise InputError('Error: The number of columns in the \"Atoms\" section does\n' ' not match the atom_style (see column name list above).\n') elif ((len(tokens) != len(self.atom_column_names)) and (len(tokens) != len(self.atom_column_names) + 3) and (not self.complained_atom_style_mismatch)): self.complained_atom_style_mismatch = True sys.stderr.write('Warning: The number of columns in the \"Atoms\" section does\n' ' not match the atom_style (see column name list above).\n') # this is not a very serious warning. # self.no_warnings = False <--no need. commenting # out atomid = Intify(tokens[self.i_atomid]) atomtype = Intify(tokens[self.i_atomtype]) molid = None if self.i_molid: molid = Intify(tokens[self.i_molid]) self.atomid2type[atomid] = atomtype if self.i_molid: self.atomid2mol[atomid] = molid if (BelongsToSel(atomid, self.atomid_selection) and BelongsToSel(atomtype, self.atomtype_selection) and BelongsToSel(molid, self.molid_selection)): tokens[self.i_atomid] = '$atom:id' + \ tokens[self.i_atomid] #tokens[self.i_atomid] = '$atom:'+self.atomids_int2name[atomid] # fill self.atomtypes_int2str[] with a default name (change later): #tokens[self.i_atomtype] = '@atom:type'+tokens[self.i_atomtype] atomtype_name = 'type' + tokens[self.i_atomtype] tokens[self.i_atomtype] = '@atom:' + atomtype_name # Interpreting unit-cell counters # If present, then unit-cell "flags" must be # added to the x,y,z coordinates. # # For more details on unit-cell "flags", see: # http://lammps.sandia.gov/doc/read_data.html # "In the data file, atom lines (all lines or # none of them) can optionally list 3 trailing # integer values (nx,ny,nz), which are used to # initialize the atom’s image flags. # If nx,ny,nz values are not listed in the # data file, LAMMPS initializes them to 0. # Note that the image flags are immediately # updated if an atom’s coordinates need to # wrapped back into the simulation box." if (len(tokens) == len(self.atom_column_names) + 3): nx = int(tokens[-3]) ny = int(tokens[-2]) nz = int(tokens[-1]) x = (float(tokens[self.i_x]) + nx * avec[0] + ny * bvec[0] + nz * cvec[0]) y = (float(tokens[self.i_y]) + nx * avec[1] + ny * bvec[1] + nz * cvec[1]) z = (float(tokens[self.i_z]) + nx * avec[2] + ny * bvec[2] + nz * cvec[2]) tokens[self.i_x] = str(x) tokens[self.i_y] = str(y) tokens[self.i_z] = str(z) # Now get rid of them: del tokens[-3:] # I can't use self.atomids_int2name or self.atomtypes_int2name yet # because they probably have not been defined yet. # (Instead assign these names in a later pass.) if self.i_molid: tokens[self.i_molid] = '$mol:m' + \ tokens[self.i_molid] self.l_data_atoms.append( (' ' * self.indent) + (' '.join(tokens))) self.needed_atomids.add(atomid) self.needed_atomtypes.add(atomtype) # Not all atom_styles have molids. # Check for this before adding. if molid != None: self.needed_molids.add(molid) for atomtype in self.needed_atomtypes: assert(type(atomtype) is int) if ((self.min_needed_atomtype == None) or (self.min_needed_atomtype > atomtype)): self.min_needed_atomtype = atomtype if ((self.max_needed_atomtype == None) or (self.max_needed_atomtype < atomtype)): self.max_needed_atomtype = atomtype for atomid in self.needed_atomids: assert(type(atomid) is int) if ((self.min_needed_atomid == None) or (self.min_needed_atomid > atomid)): self.min_needed_atomid = atomid if ((self.max_needed_atomid == None) or (self.max_needed_atomid < atomid)): self.max_needed_atomid = atomid for molid in self.needed_molids: assert(type(molid) is int) if ((self.min_needed_molid == None) or (self.min_needed_molid > molid)): self.min_needed_molid = molid if ((self.max_needed_molid == None) or (self.max_needed_molid < molid)): self.max_needed_molid = molid pass elif (line == 'Masses'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: # Read the next line of text but don't skip comments line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') #<- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Masses" section. Offending line:\n' ' "'+line.strip()+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') atomtype = Intify(tokens[0]) if BelongsToSel(atomtype, self.atomtype_selection): tokens[0] = '@atom:type' + tokens[0] self.l_data_masses.append((' ' * self.indent) + (' '.join(tokens))) # NOTE: We might modify this entry in the # self.l_data_masses list later if we # learn that the user has chosen a # preferred name for this atom type # (if self.infer_types_from_comments==True) elif (line == 'Velocities'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Velocities" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') atomid = Intify(tokens[0]) atomtype = None if atomid in self.atomid2type: atomtype = self.atomid2type[atomid] moldid = None if atomid in self.atomid2mol: molid = self.atomid2mol[atomid] if (BelongsToSel(atomid, self.atomid_selection) and BelongsToSel(atomtype, self.atomtype_selection) and BelongsToSel(molid, self.molid_selection)): tokens[0] = '$atom:id' + tokens[0] #tokens[0] = '$atom:'+self.atomids_int2name[atomid] # NOTE:I can't use "self.atomids_int2name" yet because # they probably have not been defined yet. # (Instead assign these names in a later pass.) self.l_data_velocities.append( (' ' * self.indent) + (' '.join(tokens))) # non-point-like-particles: elif (line == 'Ellipsoids'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Ellipsoids" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') atomid = Intify(tokens[0]) atomtype = None if atomid in self.atomid2type: atomtype = self.atomid2type[atomid] moldid = None if atomid in self.atomid2mol: molid = self.atomid2mol[atomid] if (BelongsToSel(atomid, self.atomid_selection) and BelongsToSel(atomtype, self.atomtype_selection) and BelongsToSel(molid, self.molid_selection)): tokens[0] = '$atom:id' + tokens[0] #tokens[0] = '$atom:'+self.atomids_int2name[atomid] # NOTE:I can't use "self.atomids_int2name" yet because # they probably have not been defined yet. # (Instead assign these names in a later pass.) self.l_data_ellipsoids.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'Lines'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Lines" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') atomid = Intify(tokens[0]) atomtype = None if atomid in self.atomid2type: atomtype = self.atomid2type[atomid] moldid = None if atomid in self.atomid2mol: molid = self.atomid2mol[atomid] if (BelongsToSel(atomid, self.atomid_selection) and BelongsToSel(atomtype, self.atomtype_selection) and BelongsToSel(molid, self.molid_selection)): tokens[0] = '$atom:id' + tokens[0] #tokens[0] = '$atom:'+self.atomids_int2name[atomid] # NOTE:I can't use "self.atomids_int2name" yet because # they probably have not been defined yet. # (Instead assign these names in a later pass.) self.l_data_lines.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'Triangles'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Triangles" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') atomid = Intify(tokens[0]) atomtype = None if atomid in self.atomid2type: atomtype = self.atomid2type[atomid] moldid = None if atomid in self.atomid2mol: molid = self.atomid2mol[atomid] if (BelongsToSel(atomid, self.atomid_selection) and BelongsToSel(atomtype, self.atomtype_selection) and BelongsToSel(molid, self.molid_selection)): tokens[0] = '$atom:id' + tokens[0] #tokens[0] = '$atom:'+self.atomids_int2name[atomid] # NOTE:I can't use "self.atomids_int2name" yet because # they probably have not been defined yet. # (Instead assign these names in a later pass.) self.l_data_triangles.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'Bonds'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Bonds" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') if (len(tokens) < 4): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical line in Bonds section:\n' ' \"' + line + '\"\n') #tokens[0] = '$bond:id'+tokens[0] #tokens[1] = '@bond:type'+tokens[1] atomids = [None, None] atomtypes = [None, None] molids = [None, None] in_selections = True some_in_selection = False for n in range(0, 2): atomids[n] = Intify(tokens[2 + n]) if atomids[n] in self.atomid2type: atomtypes[n] = self.atomid2type[atomids[n]] if atomids[n] in self.atomid2mol: molids[n] = self.atomid2mol[atomids[n]] if (BelongsToSel(atomids[n], self.atomid_selection) and BelongsToSel(atomtypes[n], self.atomtype_selection) and BelongsToSel(molids[n], self.molid_selection)): some_in_selection = True else: in_selections = False if in_selections: self.l_data_bonds.append( (' ' * self.indent) + (' '.join(tokens))) elif some_in_selection: sys.stderr.write( 'WARNING: SELECTION BREAKS BONDS\n') sys.stderr.write( ' (between atom ids: ') for n in range(0, 2): sys.stderr.write(str(atomids[n]) + ' ') sys.stderr.write(')\n' ' The atoms you selected are bonded\n' ' to other atoms you didn\'t select.\n' ' Are you sure you selected the correct atoms?\n') self.no_warnings = False elif (line == 'Angles'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Angles" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') if (len(tokens) < 5): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical line in Angles section:\n' ' \"' + line + '\"\n') #tokens[0] = '$angle:id'+tokens[0] #tokens[1] = '@angle:type'+tokens[1] atomids = [None, None, None] atomtypes = [None, None, None] molids = [None, None, None] in_selections = True some_in_selection = False for n in range(0, 3): atomids[n] = Intify(tokens[2 + n]) if atomids[n] in self.atomid2type: atomtypes[n] = self.atomid2type[atomids[n]] if atomids[n] in self.atomid2mol: molids[n] = self.atomid2mol[atomids[n]] if (BelongsToSel(atomids[n], self.atomid_selection) and BelongsToSel(atomtypes[n], self.atomtype_selection) and BelongsToSel(molids[n], self.molid_selection)): some_in_selection = True else: in_selections = False if in_selections: if not self.ignore_angles_dihedrals_impropers: self.l_data_angles.append( (' ' * self.indent) + (' '.join(tokens))) elif some_in_selection: sys.stderr.write( 'WARNING: SELECTION BREAKS ANGLE INTERACTION\n') sys.stderr.write( ' (between atom ids: ') for n in range(0, 3): sys.stderr.write(str(atomids[n]) + ' ') sys.stderr.write(')\n' ' The atoms you selected participate in 3-body \"Angle\"\n' ' interactions with other atoms you didn\'t select.\n' ' (They will be ignored.)\n' ' Are you sure you selected the correct atoms?\n') self.no_warnings = False elif (line == 'Dihedrals'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Dihedrals" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') if (len(tokens) < 6): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical line in Dihedrals section:\n' ' \"' + line + '\"\n') #tokens[0] = '$dihedral:id'+tokens[0] #tokens[1] = '@dihedral:type'+tokens[1] atomids = [None, None, None, None] atomtypes = [None, None, None, None] molids = [None, None, None, None] in_selections = True some_in_selection = False for n in range(0, 4): atomids[n] = Intify(tokens[2 + n]) if atomids[n] in self.atomid2type: atomtypes[n] = self.atomid2type[atomids[n]] if atomids[n] in self.atomid2mol: molids[n] = self.atomid2mol[atomids[n]] if (BelongsToSel(atomids[n], self.atomid_selection) and BelongsToSel(atomtypes[n], self.atomtype_selection) and BelongsToSel(molids[n], self.molid_selection)): some_in_selection = True else: in_selections = False if in_selections: if not self.ignore_angles_dihedrals_impropers: self.l_data_dihedrals.append( (' ' * self.indent) + (' '.join(tokens))) elif some_in_selection: sys.stderr.write( 'WARNING: SELECTION BREAKS DIHEDRAL INTERACTION\n') sys.stderr.write( ' (between atom ids: ') for n in range(0, 4): sys.stderr.write(str(atomids[n]) + ' ') sys.stderr.write(')\n' ' The atoms you selected participate in 4-body \"Dihedral\"\n' ' interactions with other atoms you didn\'t select.\n' ' (They will be ignored.)\n' ' Are you sure you selected the correct atoms?\n') self.no_warnings = False elif (line == 'Impropers'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Impropers" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') if (len(tokens) < 6): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical line in Impropers section:\n' ' \"' + line + '\"\n') #tokens[0] = '$improper:id'+tokens[0] #tokens[1] = '@improper:type'+tokens[1] atomids = [None, None, None, None] atomtypes = [None, None, None, None] molids = [None, None, None, None] in_selections = True some_in_selection = False for n in range(0, 4): atomids[n] = Intify(tokens[2 + n]) if atomids[n] in self.atomid2type: atomtypes[n] = self.atomid2type[atomids[n]] if atomids[n] in self.atomid2mol: molids[n] = self.atomid2mol[atomids[n]] if (BelongsToSel(atomids[n], self.atomid_selection) and BelongsToSel(atomtypes[n], self.atomtype_selection) and BelongsToSel(molids[n], self.molid_selection)): some_in_selection = True else: in_selections = False if in_selections: if not self.ignore_angles_dihedrals_impropers: self.l_data_impropers.append( (' ' * self.indent) + (' '.join(tokens) + '\n')) elif some_in_selection: sys.stderr.write( 'WARNING: SELECTION BREAKS IMPROPER INTERACTION\n') sys.stderr.write( ' (between atom ids: ') for n in range(0, 4): sys.stderr.write(str(atomids[n]) + ' ') sys.stderr.write(')\n' ' The atoms you selected participate in 4-body \"Improper\"\n' ' interactions with other atoms you didn\'t select.\n' ' (They will be ignored.)\n' ' Are you sure you selected the correct atoms?\n') self.no_warnings = False elif (line == 'CMAP'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "CMAP" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') if (len(tokens) < 7): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical line in CMAP section:\n' ' \"' + line + '\"\n') #tokens[0] = '$cmap:id'+tokens[0] #tokens[1] = '@cmap:type'+tokens[1] atomids = [None, None, None, None, None] atomtypes = [None, None, None, None, None] molids = [None, None, None, None, None] in_selections = True some_in_selection = False for n in range(0, 5): atomids[n] = Intify(tokens[2 + n]) if atomids[n] in self.atomid2type: atomtypes[n] = self.atomid2type[atomids[n]] if atomids[n] in self.atomid2mol: molids[n] = self.atomid2mol[atomids[n]] if (BelongsToSel(atomids[n], self.atomid_selection) and BelongsToSel(atomtypes[n], self.atomtype_selection) and BelongsToSel(molids[n], self.molid_selection)): some_in_selection = True else: in_selections = False if in_selections: if not self.ignore_angles_dihedrals_impropers: self.l_data_cmap.append( (' ' * self.indent) + (' '.join(tokens))) elif some_in_selection: sys.stderr.write( 'WARNING: SELECTION BREAKS CMAP INTERACTION\n') sys.stderr.write( ' (between atom ids: ') for n in range(0, 4): sys.stderr.write(str(atomids[n]) + ' ') sys.stderr.write(')\n' ' The atoms you selected participate in 5-body \"CMAP\"\n' ' interactions with other atoms you didn\'t select.\n' ' (They will be ignored.)\n' ' Are you sure you selected the correct atoms?\n') self.no_warnings = False elif (line == 'Bond Coeffs'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Bond Coeffs" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') #tokens[0] = '@bond:type'+tokens[0] self.l_data_bond_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'Angle Coeffs'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Angle Coeffs" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') #tokens[0] = '@angle:type'+tokens[0] self.l_data_angle_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'Dihedral Coeffs'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Dihedral Coeffs" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') #tokens[0] = '@dihedral:type'+tokens[0] self.l_data_dihedral_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'Improper Coeffs'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Improper Coeffs" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') #tokens[0] = '@improper:type'+tokens[0] self.l_data_improper_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'Pair Coeffs'): sys.stderr.write(' reading \"' + line + '\"\n') self.some_pair_coeffs_read = True while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Pair Coeffs" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') if (len(tokens) < 2): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical line in Pair Coeffs section:\n' ' \"' + line + '\"\n') atomtype_i_str = tokens[0] if '*' in atomtype_i_str: raise InputError('PROBLEM near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' As of 2017-10, moltemplate forbids use of the "\*\" wildcard\n' ' character in the \"Pair Coeffs\" section.\n') else: i = int(atomtype_i_str) if ((not i) or BelongsToSel(i, self.atomtype_selection)): ##i_str = '@atom:type' + str(i) #i_str = '@atom:' + self.atomtypes_int2name[i] i_str = str(i) tokens[0] = i_str self.l_data_pair_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'PairIJ Coeffs'): sys.stderr.write(' reading \"' + line + '\"\n') self.some_pair_coeffs_read = True while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "PairIJCoeffs" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') if (len(tokens) < 2): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical line in Pair Coeffs section:\n' ' \"' + line + '\"\n') atomtype_i_str = tokens[0] atomtype_j_str = tokens[1] if (('*' in atomtype_i_str) or ('*' in atomtype_j_str)): raise InputError('PROBLEM near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' As of 2017-10, moltemplate forbids use of the "\*\" wildcard\n' ' character in the \"PairIJ Coeffs\" section.\n') else: i = int(atomtype_i_str) j = int(atomtype_j_str) if (((not i) or BelongsToSel(i, self.atomtype_selection)) and ((not j) or BelongsToSel(j, self.atomtype_selection))): ##i_str = '@atom:type' + str(i) ##j_str = '@atom:type' + str(j) #i_str = '@atom:' + self.atomtypes_int2name[i] #j_str = '@atom:' + self.atomtypes_int2name[j] i_str = str(i) j_str = str(j) tokens[0] = i_str tokens[1] = j_str self.l_data_pairij_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (tokens[0] == 'pair_coeff'): self.some_pair_coeffs_read = True if (len(tokens) < 3): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical pair_coeff command:\n' ' \"' + line + '\"\n') self.l_in_pair_coeffs.append(' ' * self.indent + line) elif (tokens[0] == 'mass'): self.some_pair_coeffs_read = True if (len(tokens) < 3): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical \"mass\" command:\n' ' \"' + line + '\"\n') self.l_in_masses.append( (' ' * self.indent) + (' '.join(tokens))) elif (tokens[0] == 'bond_coeff'): if (len(tokens) < 2): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical bond_coeff command:\n' ' \"' + line + '\"\n') #tokens[1] = '@bond:type'+tokens[1] self.l_in_bond_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (tokens[0] == 'angle_coeff'): if (len(tokens) < 2): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical angle_coeff command:\n' ' \"' + line + '\"\n') #tokens[1] = '@angle:type'+tokens[1] self.l_in_angle_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (tokens[0] == 'dihedral_coeff'): if (len(tokens) < 2): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical dihedral_coeff command:\n' ' \"' + line + '\"\n') #tokens[1] = '@dihedral:type'+tokens[1] self.l_in_dihedral_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (tokens[0] == 'improper_coeff'): if (len(tokens) < 2): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical improper_coeff command:\n' ' \"' + line + '\"\n') #tokens[1] = '@improper:type'+tokens[1] self.l_in_improper_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) # -- class2 force fields -- elif (line == 'BondBond Coeffs'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "BondBond Coeffs" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') #tokens[0] = '@angle:type'+tokens[0] self.l_data_bondbond_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'BondAngle Coeffs'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "BondAngle Coeffs" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') #tokens[0] = '@angle:type'+tokens[0] self.l_data_bondangle_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'MiddleBondTorsion Coeffs'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "MiddleBondTorsion Coeffs" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') #tokens[0] = '@dihedral:type'+tokens[0] self.l_data_middlebondtorsion_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'EndBondTorsion Coeffs'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "EndBondTorsion Coeffs" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') #tokens[0] = '@dihedral:type'+tokens[0] self.l_data_endbondtorsion_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'AngleTorsion Coeffs'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "AngleTorsion Coeffs" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') #tokens[0] = '@dihedral:type'+tokens[0] self.l_data_angletorsion_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'AngleAngleTorsion Coeffs'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "AngleAngleTorsion Coeffs" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') #tokens[0] = '@dihedral:type'+tokens[0] self.l_data_angleangletorsion_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'BondBond13 Coeffs'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "BondBond13 Coeffs" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') #tokens[0] = '@dihedral:type'+tokens[0] self.l_data_bondbond13_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'AngleAngle Coeffs'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "AngleAngle Coeffs" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') #tokens[0] = '@improper:type'+tokens[0] self.l_data_angleangle_coeffs.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'Angles By Type'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Angles By Type" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') tokens[0] = '@angle:type' + tokens[0] self.l_data_angles_by_type.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'Dihedrals By Type'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Dihedrals By Type" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') tokens[0] = '@dihedral:type' + tokens[0] self.l_data_dihedrals_by_type.append( (' ' * self.indent) + (' '.join(tokens))) elif (line == 'Impropers By Type'): sys.stderr.write(' reading \"' + line + '\"\n') while lex: line_orig = lex.ReadLine() line = line_orig comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.strip() if line in data_file_header_names: lex.push_raw_text(line_orig+'\n') # <- Save line for later break tokens = line.split() if len(tokens) > 0: if not tokens[0].strip().isdigit(): raise InputError('Error near the "Impropers By Type" section. Offending line:\n' ' "'+line+'"\n' ' This line does not begin with an integer, and it does not appear to be\n' ' a LAMMPS data file section name. If this is a valid data section name,\n' ' please let the author know. (jewett.aij -at- gmail.com)\n') tokens[0] = '@improper:type' + tokens[0] self.l_data_impropers_by_type.append( (' ' * self.indent) + (' '.join(tokens))) # Figure out the size of the simulation box boundary: elif ((len(tokens) == 4) and (tokens[2] == 'xlo') and (tokens[3] == 'xhi') and IsNumber(tokens[0]) and IsNumber(tokens[1])): self.boundary_xlo = float(tokens[0]) self.boundary_xhi = float(tokens[1]) elif ((len(tokens) == 4) and (tokens[2] == 'ylo') and (tokens[3] == 'yhi') and IsNumber(tokens[0]) and IsNumber(tokens[1])): self.boundary_ylo = float(tokens[0]) self.boundary_yhi = float(tokens[1]) elif ((len(tokens) == 4) and (tokens[2] == 'zlo') and (tokens[3] == 'zhi') and IsNumber(tokens[0]) and IsNumber(tokens[1])): self.boundary_zlo = float(tokens[0]) self.boundary_zhi = float(tokens[1]) elif ((len(tokens) == 6) and (tokens[3] == 'xy') and (tokens[4] == 'xz') and (tokens[5] == 'yz') and IsNumber(tokens[0]) and IsNumber(tokens[1]) and IsNumber(tokens[2])): self.boundary_xy = float(tokens[0]) self.boundary_xz = float(tokens[1]) self.boundary_yz = float(tokens[2]) elif (tokens[0] == 'group'): if (len(tokens) < 3): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical group command:\n' ' \"' + line.strip() + '\"\n') self.l_in_group.append( (' ' * self.indent) + (' '.join(tokens))) elif (tokens[0] == 'set'): if (len(tokens) < 3): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical set command:\n' ' \"' + line.strip() + '\"\n') self.l_in_set.append( (' ' * self.indent) + (' '.join(tokens))) elif ((tokens[0] == 'fix') and (len(tokens) >= 4)): if (tokens[3].find('rigid') == 0): if (len(tokens) < 6): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical ' + tokens[0] + ' ' + tokens[3] + ' command:\n' ' \"' + line.strip() + '\"\n') self.l_in_fix_rigid.append( (' ' * self.indent) + (' '.join(tokens))) elif (tokens[3].find('shake') == 0): if (len(tokens) < 7): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical ' + tokens[0] + ' ' + tokens[3] + ' command:\n' ' \"' + line.strip() + '\"\n') self.l_in_fix_shake.append( (' ' * self.indent) + (' '.join(tokens))) elif (tokens[3].find('rattle') == 0): if (len(tokens) < 7): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical ' + tokens[0] + ' ' + tokens[3] + ' command:\n' ' \"' + line.strip() + '\"\n') self.l_in_fix_rattle.append( (' ' * self.indent) + (' '.join(tokens))) elif (tokens[3].find('poems') == 0): if (len(tokens) < 4): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical ' + tokens[0] + ' ' + tokens[3] + ' command:\n' ' \"' + line.strip() + '\"\n') self.l_in_fix_poems.append( (' ' * self.indent) + (' '.join(tokens))) elif (tokens[3].find('qeq') == 0): if (len(tokens) < 8): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical ' + tokens[0] + ' ' + tokens[3] + ' command:\n' ' \"' + line.strip() + '\"\n') self.l_in_fix_qeq.append( (' ' * self.indent) + (' '.join(tokens))) elif (tokens[3].find('qmmm') == 0): if (len(tokens) < 8): raise InputError('Error: near or before ' + ErrorLeader(lex.infile, lex.lineno) + '\n' ' Nonsensical ' + tokens[0] + ' ' + tokens[3] + ' command:\n' ' \"' + line.strip() + '\"\n') self.l_in_fix_qmmm.append( (' ' * self.indent) + (' '.join(tokens))) elif (tokens[3].find('restrain') == 0): sys.stderr.write('WARNING: fix \"' + tokens[3] + '\" commands are NOT understood by ' + g_program_name + '.\n' ' If you need restraints, add them to your final .LT file (eg. \"system.lt\"),\n' ' (And be sure to use unique (full, long) moltemplate names for each $atom:.)\n' ' Ignoring line \"' + line.strip() + '\"\n') elif (self.infer_types_from_comments and (len(tokens) == 3) and (tokens[2] == 'types') and ((tokens[1] == 'atom') or (tokens[1] == 'bond') or (tokens[1] == 'angle') or (tokens[1] == 'dihedral') or (tokens[1] == 'improper'))): ##################################################### # Consider comments following these commands: #"N atom types" #"N bond types" #"N angle types" #"N dihedral types" #"N improper types" # Lines containing nothing but comments after # these lines are ASSUMED to contain names # for these bonded types. # So instead of generating bond types with names like: # @bond:type1, @bond:type2, you will get names like: # @bond:CA_HC1, @{bond:N CA}, ... ##################################################### interaction_type = tokens[1] #interaction_type='bond','angle','dihedral','improper', (or 'atom') ntypes = 0 encountered_types = set([]) sys.stderr.write(' reading \"' + line.strip() + '\"\n') while lex: # Read the next line of text but don't skip comments #comment_char_backup = lex.commenters lex.commenters = '' line = lex.ReadLine() #lex.commenters = comment_char_backup comment_text = '' ic = line.find('#') if ic != -1: comment_text = line[ic + 1:].strip() line = line[:ic] line = line.rstrip() #ltokens = SplitQuotedString(line.strip()) ltokens = line.strip().split() if ((line.strip() in data_file_header_names) or (len(ltokens) >= 2) and ltokens[0].isdigit() and ((len(ltokens) == 3) and (ltokens[1] == 'atom') and (ltokens[2] == 'types')) or ((len(ltokens) == 3) and (ltokens[1] == 'bond') and (ltokens[2] == 'types')) or ((len(ltokens) == 3) and (ltokens[1] == 'angle') and (ltokens[2] == 'types')) or ((len(ltokens) == 3) and (ltokens[1] == 'dihedral') and (ltokens[2] == 'types')) or ((len(ltokens) == 3) and (ltokens[1] == 'improper') and (ltokens[2] == 'types')) or ((len(ltokens) == 2) and (ltokens[1] == 'crossterms')) or ((len(ltokens) == 4) and (ltokens[2] == 'xlo') and (ltokens[3] == 'xhi')) or ((len(ltokens) == 4) and (ltokens[2] == 'ylo') and (ltokens[3] == 'yhi')) or ((len(ltokens) == 4) and (ltokens[2] == 'zlo') and (ltokens[3] == 'zhi')) or ((len(ltokens) == 6) and (ltokens[3] == 'xy') and (ltokens[4] == 'xz') and (ltokens[5] == 'yz'))): lex.push_raw_text(line+'\n') #<- Save line for later break #ctokens = SplitQuotedString(comment_text.strip()) #if len(ctokens) == 1: # type_int = ntypes+1 # type_str = RemoveOuterQuotes(ctokens[0],'\'\"') #elif len(ctokens) >= 2: # type_int = Intify(ctokens[0]) # type_str = RemoveOuterQuotes(ctokens[1],'\'\"') #else: # continue if len(ltokens) > 0: continue comment_text = comment_text.strip() ctokens = comment_text.split() if len(ctokens) == 1: type_int = ntypes+1 type_str = ctokens[0] elif len(ctokens) >= 2: type_int = Intify(ctokens[0]) #type_str = ctokens[1] #iws=comment_text.find(' ') <--only works on ' ' iws = 0 #<--detect first character of whitespace while iws < len(comment_text): if comment_text[iws].isspace(): break iws += 1 type_str = comment_text[iws+1:].strip() else: continue if (interaction_type == 'atom'): self.atomtypes_int2name[type_int] = type_str self.atomtypes_name2int[type_str] = type_int ntypes += 1 if (interaction_type == 'bond'): self.bondtypes_int2name[type_int]=type_str ntypes += 1 elif (interaction_type == 'angle'): self.angletypes_int2name[type_int]=type_str ntypes += 1 elif (interaction_type == 'dihedral'): self.dihtypes_int2name[type_int]=type_str ntypes += 1 elif (interaction_type == 'improper'): self.imptypes_int2name[type_int]=type_str ntypes += 1 else: continue if (self.forbid_type_name_duplicates and (type_str in encountered_types)): raise InputError('Error: Duplicate name in comments following: \"' + interaction_type + ' types\" section\n' ' (By default ' + g_program_name + ' attempts to infer '+interaction_type+' type names from\n' ' comments following the \"'+interaction_type+'\" section of your data file.)\n' ' This error message occurs if two different '+interaction_type+' types\n' ' have the same name (in the comments section)\n' ' You can avoid this error by adding the \"-ignore-duplicates\" argument.\n') # Print out an optional debug string: #sys.stderr.write(interaction_type+'_type_name['+ # str(type_int)+'] = \"'+ # type_str+'\"\n'); else: sys.stderr.write(' Ignoring line \"' + line.strip() + '\"\n') def PostProcess1(self): """ PostProcess1: Now do a second-pass throught the "self.l_data_atoms" section, and finish dealing with "self.infer_types_from_comments". Determine atomid names from atomtype names. If an atom type appears multiple times (as is usually the case), then set the atomid names to the atomtype name with an integer suffix. (For example, the atoms of type "CA" will be named "CA_1", "CA_2", "CA_3", ...) If any atom types only appear once, set the atomid name = atomtype name. """ sys.stderr.write('\n\n') sys.stderr.write(' processing \"Atoms\" section (\n') sys.stderr.write(' postprocess1,\n') # set the atomid name to the atomtype name with an integer suffix. # (For example, the atoms of type "CA" will be named # "CA_1", "CA_2", "CA_3", ...) for i in range(0, len(self.l_data_atoms)): tokens = self.l_data_atoms[i].split() atomid = tokens[self.i_atomid] if atomid.find('$atom:') == 0: atomid = atomid[6:] # convert to an integer atomid = Intify(atomid) simple_atom_type_names = True atomtype = tokens[self.i_atomtype] # remove the "@atom:" prefix (we will put it back later) if atomtype.find('@atom:') == 0: atomtype = Intify(atomtype[6:]) # convert to an integer if not (atomtype in self.atomtypes_int2name): self.atomtypes_int2name[atomtype] = 'type' + str(atomtype) if self.infer_types_from_comments: atomtype_name = self.atomtypes_int2name[atomtype] if atomtype_name.find('/') != -1: simple_atom_type_names = False if (self.infer_types_from_comments and simple_atom_type_names): if atomtype in self.atomids_by_type: self.l_atomids = self.atomids_by_type[atomtype] prev_count = len(self.l_atomids) # lookup the most recently added atom of this type: #prev_atomid_name = self.l_atomids[-1] #ic = prev_atomid_name.rfind('_') #prev_count = int(prev_atomid_name[ic+1:]) atomid_name = atomtype_name + '_' + str(prev_count + 1) else: atomid_name = atomtype_name + '_1' self.atomids_int2name[atomid] = atomid_name #self.atomids_name2str[atomid_name] = atomid else: self.atomids_int2name[atomid] = 'id' + str(atomid) self.atomids_by_type[atomtype].append(atomid) # If any atom types only appear once, simplify atomid names # by setting the atomid name = atomtype name. for i in range(0, len(self.l_data_atoms)): tokens = self.l_data_atoms[i].split() # remove the "@atom:" prefix (we will put it back later) atomtype = tokens[self.i_atomtype] if atomtype.find('@atom:') == 0: atomtype = atomtype[6:] atomtype = Intify(atomtype) if self.infer_types_from_comments: if len(self.atomids_by_type[atomtype]) == 1: atomid = tokens[self.i_atomid] if atomid.find('$atom:') == 0: atomid = atomid[6:] atomid = Intify(atomid) atomtype_name = self.atomtypes_int2name[atomtype] self.atomids_int2name[atomid] = atomtype_name # Did the user ask us to map the old atom type names to new names? if len(self.atom_type_map) > 0: for i in self.atomtypes_int2name: name = self.atomtypes_int2name[i] if (name[0:4] == 'type') and name[4:].isdigit(): name = name[4:] if name in self.atom_type_map: # If present, remove the "type" prefix that sometimes is # inserted by ltemplify.py at the beginning of the atom # type name. The remaining text is the original atom type. if name in self.atom_type_map: new_name = self.atom_type_map[name] self.atomtypes_int2name[i] = new_name def PostProcess2(self): """ PostProcess2: Substitute the updated atomid names and atom type names into: self.l_data_atoms self.l_data_velocities self.l_data_ellipsoids self.l_data_lines self.l_data_triangles """ sys.stderr.write(' postprocess2,\n') for i in range(0, len(self.l_data_atoms)): tokens = self.l_data_atoms[i].split() atomid = tokens[self.i_atomid] if atomid.find('$atom:') == 0: atomid = atomid[6:] # convert to an integer atomid = Intify(atomid) atomtype = tokens[self.i_atomtype] if atomtype.find('@atom:') == 0: atomtype = atomtype[6:] atomtype = Intify(atomtype) tokens = self.l_data_atoms[i].split() atomid_name = self.atomids_int2name[atomid] atomtype_name = self.atomtypes_int2name[atomtype] if atomid_name.find(' ') != -1: tokens[self.i_atomid] = '${atom:' + atomid_name + '}' else: tokens[self.i_atomid] = '$atom:' + atomid_name if atomtype_name.find(' ') != -1: tokens[self.i_atomtype] = '@{atom:' +atomtype_name+'}' else: tokens[self.i_atomtype] = '@atom:' + atomtype_name self.l_data_atoms[i] = (' ' * self.indent) + (' '.join(tokens)) # self.l_data_velocities for i in range(0, len(self.l_data_velocities)): tokens = self.l_data_velocities[i].split() atomid = tokens[0] if atomid.find('$atom:') == 0: atomid = atomid[6:] # convert to an integer atomid = Intify(atomid) atomid_name = self.atomids_int2name[atomid] tokens = self.l_data_velocities[i].split() if atomid_name.find(' ') != -1: tokens[0] = '${atom:' + atomid_name + '}' else: tokens[0] = '$atom:' + atomid_name self.l_data_velocities[i] = (' ' * self.indent) + (' '.join(tokens)) # self.l_data_ellipsoids for i in range(0, len(self.l_data_ellipsoids)): tokens = self.l_data_ellipsoids[i].split() atomid = tokens[0] if atomid.find('$atom:') == 0: atomid = atomid[6:] # convert to an integer atomid = Intify(atomid) atomid_name = self.atomids_int2name[atomid] tokens = self.l_data_ellipsoids[i].split() if atomid_name.find(' ') != -1: tokens[0] = '${atom:' + atomid_name + '}' else: tokens[0] = '$atom:' + atomid_name self.l_data_ellipsoids[i] = (' ' * self.indent) + (' '.join(tokens)) # self.l_data_lines for i in range(0, len(self.l_data_lines)): tokens = self.l_data_lines[i].split() atomid = tokens[0] if atomid.find('$atom:') == 0: atomid = atomid[6:] # convert to an integer atomid = Intify(atomid) atomid_name = self.atomids_int2name[atomid] tokens = self.l_data_lines[i].split() if atomid_name.find(' ') != -1: tokens[0] = '${atom:' + atomid_name + '}' else: tokens[0] = '$atom:' + atomid_name self.l_data_lines[i] = (' ' * self.indent) + (' '.join(tokens)) # self.l_data_triangles for i in range(0, len(self.l_data_triangles)): tokens = self.l_data_triangles[i].split() atomid = tokens[0] if atomid.find('$atom:') == 0: atomid = atomid[6:] # convert to an integer atomid = Intify(atomid) atomid_name = self.atomids_int2name[atomid] tokens = self.l_data_triangles[i].split() if atomid_name.find(' ') != -1: tokens[0] = '${atom:' + atomid_name + '}' else: tokens[0] = '$atom:' + atomid_name self.l_data_triangles[i] = (' ' * self.indent) + (' '.join(tokens)) if len(self.l_data_atoms) == 0: raise InputError('Error(' + g_program_name + '): You have no atoms in you selection!\n' '\n' ' Either you have chosen a set of atoms, molecules, or atom types which\n' ' does not exist, or there is a problem with (the format of) your\n' ' arguments. Check the documentation and examples.\n') def PostProcess3(self): """ PostProcess3 1) Delete lines from l_data_bonds, l_data_angles, l_data_dihedrals, l_data_impropers, and cmaps describing interactions between atoms we don't care about (i.e. atoms which were not selected by the user). 2) For the atoms we do care about, replace their atomid names (which in this section of the file are still currently numeric) with the updated atomids that we determined earlier. 3) Now that we know which bonds, angles, dihedrals, and impropers and cmaps we want to keep, we can figure out which bond types, angle types, dihedral types, and improper types are no longer needed, and delete their corresponding entry from the lists: l_in_bond_coeffs, l_in_angle_coeffs, l_in_dihedral_coeffs, and l_in_improper_coeffs 4) Do the same thing for l_in_pair_coeffs and l_data_masses. (Discard pair_coeffs and masses for atom types we don't care about.) """ sys.stderr.write(' postprocess3\n') # --- Now delete items that were not selected from the other lists --- # --- MASSES --- # delete masses for atom types we no longer care about: # also substitute the correct atom type name i_line = 0 while i_line < len(self.l_data_masses): line = self.l_data_masses[i_line] tokens = line.strip().split() atomtypestr = tokens[0] if atomtypestr.find('@atom:') == 0: atomtypestr = atomtypestr[6:] atomtype = Intify(atomtypestr) if ((not (atomtype in self.needed_atomtypes)) and (not ((len(self.atomtype_selection) > 0) and BelongsToSel(atomtype, self.atomtype_selection)))): del self.l_data_masses[i_line] else: tokens[0]=Stringify(atomtype, self.atomtypes_int2name, '@','atom','type') self.l_data_masses[i_line] = ((' ' * self.indent) + (' '.join(tokens))) i_line += 1 # --- PAIR COEFFS --- # delete data_pair_coeffs for atom types we no longer care about: i_line = 0 while i_line < len(self.l_data_pair_coeffs): line = self.l_data_pair_coeffs[i_line] tokens = line.strip().split() assert(len(tokens) > 0) atomtypestr = tokens[0] if atomtypestr.find('@atom:') == 0: atomtypestr = atomtypestr[6:] atomtype = Intify(atomtypestr) if ((not (atomtype in self.needed_atomtypes)) and (not ((len(self.atomtype_selection) > 0) and BelongsToSel(atomtype, self.atomtype_selection)))): del self.l_data_pair_coeffs[i_line] else: tokens[0] = Stringify(atomtype, self.atomtypes_int2name, '@','atom','type') self.l_data_pair_coeffs[i_line] = ((' ' * self.indent) + (' '.join(tokens))) i_line += 1 # delete data_pairij_coeffs for atom types we no longer care about: i_line = 0 while i_line < len(self.l_data_pairij_coeffs): line = self.l_data_pairij_coeffs[i_line] tokens = line.strip().split() assert(len(tokens) > 0) atomtypestr_I = tokens[0] if atomtypestr_I.find('@atom:') == 0: atomtypestr_I = atomtypestr[6:] atomtype_I = Intify(atomtypestr_I) atomtypestr_J = tokens[1] if atomtypestr_J.find('@atom:') == 0: atomtypestr_J = atomtypestr[6:] atomtype_J = Intify(atomtypestr_J) if (((not (atomtype_I in self.needed_atomtypes)) and (not ((len(self.atomtype_selection) > 0) and BelongsToSel(atomtype_I, self.atomtype_selection)))) or ((not (atomtype_J in self.needed_atomtypes)) and (not ((len(self.atomtype_selection) > 0) and BelongsToSel(atomtype_J, self.atomtype_selection))))): del self.l_data_pairij_coeffs[i_line] else: tokens[0] = Stringify(atomtype_I, self.atomtypes_int2name, '@','atom','type') tokens[1] = Stringify(atomtype_J, self.atomtypes_int2name, '@','atom','type') self.l_data_pairij_coeffs[i_line] = ((' ' * self.indent) + (' '.join(tokens))) i_line += 1 # delete in_pair_coeffs for atom we no longer care about: i_line = 0 while i_line < len(self.l_in_pair_coeffs): line = self.l_in_pair_coeffs[i_line] tokens = line.strip().split() atomtype_i_str = tokens[1] atomtype_j_str = tokens[2] #if (('*' in atomtype_i_str) or # ('*' in atomtype_j_str)): # sys.stderr.write('WARNING: near or before '+ErrorLeader(lex.infile, lex.lineno)+'\n' # ' pair_coeff command contains a \"*\" character.\n' # ' Keep in mind that using moltemplate.sh you can manually change the\n' # ' numbers assigned to each atom type (when using -a or -b). Make sure\n' # ' nor to accidentally change the order of atom types in one of these\n' # ' pair_coeff commands. For example, commands like\n' # ' pair_coeff 10*4 20*10 0.15 3.6\n' # ' can be generated by moltemplate.sh, however\n' # ' they may be rejected by LAMMPS (because LAMMPS prefers this\n' # ' pair_coeff 4*10 10*20 0.15 3.6)\n' # ' Later on, you may want to check to make sure moltemplate.sh\n' # ' is not doing this. (Fortunately you never have to worry unless\n' # ' you are using the -a or -b arguments with moltemplate.sh)\n') if ('*' in atomtype_i_str): atomtype_i_tokens = atomtype_i_str.split('*') if atomtype_i_tokens[0] == '': if (self.min_sel_atomtype and self.min_needed_atomtype and (self.min_sel_atomtype < self.min_needed_atomtype)): i_a = self.min_sel_atomtype else: i_a = self.min_needed_atomtype else: i_a = Intify(atomtype_i_tokens[0]) if atomtype_i_tokens[1] == '': if (self.max_sel_atomtype and self.max_needed_atomtype and (self.max_sel_atomtype > self.max_needed_atomtype)): i_b = self.max_sel_atomtype else: i_b = self.max_needed_atomtype else: i_b = Intify(atomtype_i_tokens[1]) else: i_a = i_b = Intify(atomtype_i_str) assert((type(i_a) is int) and (type(i_b) is int)) i_a_final = None i_b_final = None for i in range(i_a, i_b + 1): if ((i in self.needed_atomtypes) or ((self.min_sel_atomtype != None) and (self.min_sel_atomtype <= i))): i_a_final = i break for i in reversed(range(i_a, i_b + 1)): if ((i in self.needed_atomtypes) or ((self.max_sel_atomtype != None) and (self.max_sel_atomtype >= i))): i_b_final = i break # if i_a_final and i_b_final: # if i_a_final == i_b_final: # i_str = '@atom:type'+str(i_a_final) # tokens[1] = i_str # else: # i_str = '@{atom:type'+str(i_a_final)+'}*@{atom:type'+str(i_b_final)+'}' if ('*' in atomtype_j_str): atomtype_j_tokens = atomtype_j_str.split('*') if atomtype_j_tokens[0] == '': if (self.min_sel_atomtype and self.min_needed_atomtype and (self.min_sel_atomtype < self.min_needed_atomtype)): j_a = self.min_sel_atomtype else: j_a = self.min_needed_atomtype else: j_a = Intify(atomtype_j_tokens[0]) if atomtype_j_tokens[1] == '': if (self.max_sel_atomtype and self.max_needed_atomtype and (self.max_sel_atomtype > self.max_needed_atomtype)): j_b = self.max_sel_atomtype else: j_b = self.max_needed_atomtype else: j_b = Intify(atomtype_j_tokens[1]) else: j_a = j_b = Intify(atomtype_j_str) j_a_final = None j_b_final = None for j in range(j_a, j_b + 1): if ((j in self.needed_atomtypes) or ((self.min_sel_atomtype != None) and (self.min_sel_atomtype <= j))): j_a_final = j break for j in reversed(range(j_a, j_b + 1)): if ((j in self.needed_atomtypes) or ((self.max_sel_atomtype != None) and (self.max_sel_atomtype >= j))): j_b_final = j break # if j_a_final and j_b_final: # if j_a_final == j_b_final: # j_str = '@atom:type'+str(j_a_final) # tokens[1] = j_str # else: # j_str = '@{atom:type'+str(j_a_final)+'}*@{atom:type'+str(j_b_final)+'}' if not (i_a_final and i_b_final and j_a_final and j_b_final): del self.l_in_pair_coeffs[i_line] elif (('*' in atomtype_i_str) or ('*' in atomtype_j_str)): del self.l_in_pair_coeffs[i_line] for i in range(i_a_final, i_b_final + 1): for j in range(j_a_final, j_b_final + 1): if j >= i: tokens[1] = Stringify(i, self.atomtypes_int2name, '@','atom','type') tokens[2] = Stringify(j, self.atomtypes_int2name, '@','atom','type') self.l_in_pair_coeffs.insert(i_line, (' ' * self.indent) + (' '.join(tokens))) i_line += 1 else: tokens[1] = Stringify(int(tokens[1]), self.atomtypes_int2name, '@','atom','type') tokens[2] = Stringify(int(tokens[2]), self.atomtypes_int2name, '@','atom','type') self.l_in_pair_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 # delete mass commands for atom types we no longer care about: i_line = 0 while i_line < len(self.l_in_masses): line = self.l_in_masses[i_line] tokens = line.strip().split() atomtype_i_str = tokens[1] # if (('*' in atomtype_i_str) or # ('*' in atomtype_j_str)): # sys.stderr.write('WARNING: near or before '+ErrorLeader(lex.infile, lex.lineno)+'\n' # ' pair_coeff command contains a \"*\" character.\n' # ' Keep in mind that using moltemplate.sh you can manually change the\n' # ' numbers assigned to each atom type (when using -a or -b). Make sure\n' # ' nor to accidentally change the order of atom types in one of these\n' # ' pair_coeff commands. For example, commands like\n' # ' pair_coeff 10*4 20*10 0.15 3.6\n' # ' can be generated by moltemplate.sh, however\n' # ' they may be rejected by LAMMPS (because LAMMPS prefers this\n' # ' pair_coeff 4*10 10*20 0.15 3.6)\n' # ' Later on, you may want to check to make sure moltemplate.sh\n' # ' is not doing this. (Fortunately you never have to worry unless\n' # ' you are using the -a or -b arguments with moltemplate.sh)\n') if ('*' in atomtype_i_str): atomtype_i_tokens = atomtype_i_str.split('*') if atomtype_i_tokens[0] == '': if (self.min_sel_atomtype and self.min_needed_atomtype and (self.min_sel_atomtype < self.min_needed_atomtype)): i_a = self.min_sel_atomtype else: i_a = self.min_needed_atomtype else: i_a = Intify(atomtype_i_tokens[0]) if atomtype_i_tokens[1] == '': assert(self.max_sel_atomtype != None) assert(self.max_needed_atomtype != None) if (self.max_sel_atomtype and self.max_needed_atomtype and (self.max_sel_atomtype > self.max_needed_atomtype)): i_b = self.max_sel_atomtype else: i_b = self.max_needed_atomtype else: i_b = Intify(atomtype_i_tokens[1]) else: i_a = i_b = Intify(atomtype_i_str) i_a_final = None i_b_final = None for i in range(i_a, i_b + 1): if ((i in self.needed_atomtypes) or ((self.min_sel_atomtype != None) and (self.min_sel_atomtype <= i))): i_a_final = i break for i in reversed(range(i_a, i_b + 1)): if ((i in self.needed_atomtypes) or ((self.max_sel_atomtype != None) and (self.max_sel_atomtype >= i))): i_b_final = i break if not (i_a_final and i_b_final and j_a_final and j_b_final): del self.l_in_masses[i_line] elif ('*' in atomtype_i_str): del self.l_in_masses[i_line] for i in range(i_a_final, i_b_final + 1): tokens[1] = Stringify(i, self.atomtypes_int2name, '@','atom','type') self.l_in_masses.insert(i_line, (' ' * self.indent) + (' '.join(tokens))) i_line += 1 else: assert(i_a == i_b) tokens[1] = Stringify(i_a, self.atomtypes_int2name, '@','atom','type') self.l_in_masses[i_line] = (' ' * self.indent) + (' '.join(tokens)) i_line += 1 # --- BONDS AND BOND COEFFS --- # delete lines from l_data_bonds if they involve atoms we don't care about i_line = 0 while i_line < len(self.l_data_bonds): line = self.l_data_bonds[i_line] tokens = line.strip().split() assert(len(tokens) == 4) bondid = Intify(tokens[0]) bondtype = Intify(tokens[1]) atomid1 = Intify(tokens[2]) atomid2 = Intify(tokens[3]) # if ((atomid1 in self.needed_atomids) and # (atomid2 in self.needed_atomids)): tokens[0] = '$bond:id' + str(bondid) tokens[1] = Stringify(bondtype, self.bondtypes_int2name, '@','bond','type') tokens[2] = Stringify(atomid1, self.atomids_int2name, '$','atom','id') tokens[3] = Stringify(atomid2, self.atomids_int2name, '$','atom','id') if self.ignore_bond_types: # Then instead of a "Bonds" section we want a "Bond List" # section which omits the bond type information (in tokens[1]) del tokens[1] self.needed_bondids.add(bondid) self.needed_bondtypes.add(bondtype) self.l_data_bonds[i_line] = (' ' * self.indent) + (' '.join(tokens)) i_line += 1 # else: # del self.l_data_bonds[i_line] # delete data_bond_coeffs for bondtypes we no longer care about i_line = 0 while i_line < len(self.l_data_bond_coeffs): line = self.l_data_bond_coeffs[i_line] tokens = line.strip().split() bondtype = Intify(tokens[0]) if (not (bondtype in self.needed_bondtypes)): del self.l_data_bond_coeffs[i_line] else: tokens[0] = Stringify(bondtype, self.bondtypes_int2name, '@','bond','type') self.l_data_bond_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 # delete in_bond_coeffs for bondtypes we no longer care about: if len(self.needed_bondtypes) > 0: for bondtype in self.needed_bondtypes: assert(type(bondtype) is int) if ((self.min_needed_bondtype == None) or (self.min_needed_bondtype > bondtype)): self.min_needed_bondtype = bondtype if ((self.max_needed_bondtype == None) or (self.max_needed_bondtype < bondtype)): self.max_needed_bondtype = bondtype for bondid in self.needed_bondids: assert(type(bondid) is int) if ((self.min_needed_bondid == None) or (self.min_needed_bondid > bondid)): self.min_needed_bondid = bondid if ((self.max_needed_bondid == None) or (self.max_needed_bondid < bondid)): self.max_needed_bondid = bondid else: # If no bonds were needed, then define some defaults # to make sure we don't keep any of them later. self.min_needed_bondtype = 1 self.max_needed_bondtype = 0 assert(self.min_needed_bondtype != None) assert(self.max_needed_bondtype != None) i_line = 0 while i_line < len(self.l_in_bond_coeffs): line = self.l_in_bond_coeffs[i_line] tokens = line.strip().split() bondtype_str = tokens[1] if ('*' in bondtype_str): bondtype_tokens = bondtype_str.split('*') if bondtype_tokens[0] == '': i_a = self.min_needed_bondtype else: i_a = Intify(bondtype_tokens[0]) if bondtype_tokens[1] == '': i_b = self.max_needed_bondtype else: i_b = Intify(bondtype_tokens[1]) else: i_a = Intify(bondtype_str) i_b = i_a if i_a < self.min_needed_bondtype: i_a = self.min_needed_bondtype if i_b > self.max_needed_bondtype: i_b = self.max_needed_bondtype if ('*' in bondtype_str): del self.l_in_bond_coeffs[i_line] for i in range(i_a, i_b + 1): if (i in self.needed_bondtypes): tokens[1] = Stringify(i, self.bondtypes_int2name, '@','bond','type') self.l_in_bond_coeffs.insert(i_line, (' ' * self.indent) + (' '.join(tokens))) i_line += 1 else: if i_a < i_b: raise InputError('Error: number of bond types in data file is not consistent with the\n' ' number of bond types you have define bond_coeffs for.\n') if (i_a == i_b) and (i_a in self.needed_bondtypes): tokens[1] = Stringify(i_a, self.bondtypes_int2name, '@','bond','type') self.l_in_bond_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 else: del self.l_in_bond_coeffs[i_line] # --- ANGLES AND ANGLE COEFFS --- # delete lines from data_angles if they involve atoms we don't care about i_line = 0 while i_line < len(self.l_data_angles): line = self.l_data_angles[i_line] tokens = line.strip().split() assert(len(tokens) == 5) angleid = Intify(tokens[0]) angletype = Intify(tokens[1]) atomid1 = Intify(tokens[2]) atomid2 = Intify(tokens[3]) atomid3 = Intify(tokens[4]) # if ((atomid1 in self.needed_atomids) and # (atomid2 in self.needed_atomids) and # (atomid3 in self.needed_atomids)): tokens[0] = '$angle:id' + str(angleid) tokens[1] = Stringify(angletype, self.angletypes_int2name, '@','angle','type') tokens[2] = Stringify(atomid1, self.atomids_int2name, '$','atom','id') tokens[3] = Stringify(atomid2, self.atomids_int2name, '$','atom','id') tokens[4] = Stringify(atomid3, self.atomids_int2name, '$','atom','id') self.needed_angleids.add(angleid) self.needed_angletypes.add(angletype) self.l_data_angles[i_line] = (' ' * self.indent) + (' '.join(tokens)) i_line += 1 # else: # del self.l_data_angles[i_line] # delete data_angle_coeffs for angletypes we no longer care about: i_line = 0 while i_line < len(self.l_data_angle_coeffs): line = self.l_data_angle_coeffs[i_line] tokens = line.strip().split() angletype = Intify(tokens[0]) if (not (angletype in self.needed_angletypes)): del self.l_data_angle_coeffs[i_line] else: tokens[0] = Stringify(angletype, self.angletypes_int2name, '@','angle','type') self.l_data_angle_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 # --- class2specific ---- # Do the same for BondBond and BondAngle Coeffs: # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by: # angle_coeff, dihedral_coeff, and improper_coeff commands. # THERE ARE NO bondbond_coeff commands, or bondangle_coeff commands, # etc..., so we dont have to worry about l_in_bondbond_coeffs,... # Delete data_bondbond_coeffs for angletypes we no longer care about: i_line = 0 while i_line < len(self.l_data_bondbond_coeffs): line = self.l_data_bondbond_coeffs[i_line] tokens = line.strip().split() angletype = Intify(tokens[0]) if (not (angletype in self.needed_angletypes)): del self.l_data_bondbond_coeffs[i_line] else: tokens[0] = Stringify(angletype, self.angletypes_int2name, '@','angle','type') self.l_data_bondbond_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 # Delete data_bondangle_coeffs for angletypes we no longer care about: i_line = 0 while i_line < len(self.l_data_bondangle_coeffs): line = self.l_data_bondangle_coeffs[i_line] tokens = line.strip().split() angletype = Intify(tokens[0]) if (not (angletype in self.needed_angletypes)): del self.l_data_bondangle_coeffs[i_line] else: tokens[0] = Stringify(angletype, self.angletypes_int2name, '@','angle','type') self.l_data_bondangle_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 # --- end of class2specific ---- # Delete in_angle_coeffs for angletypes we no longer care about: if len(self.needed_angletypes) > 0: for angletype in self.needed_angletypes: assert(type(angletype) is int) if ((self.min_needed_angletype == None) or (self.min_needed_angletype > angletype)): self.min_needed_angletype = angletype if ((self.max_needed_angletype == None) or (self.max_needed_angletype < angletype)): self.max_needed_angletype = angletype for angleid in self.needed_angleids: assert(type(angleid) is int) if ((self.min_needed_angleid == None) or (self.min_needed_angleid > angleid)): self.min_needed_angleid = angleid if ((self.max_needed_angleid == None) or (self.max_needed_angleid < angleid)): self.max_needed_angleid = angleid else: # If no angles were needed, then define some defaults # to make sure we don't keep any of them later. self.min_needed_angletype = 1 self.max_needed_angletype = 0 assert(self.min_needed_angletype != None) assert(self.max_needed_angletype != None) i_line = 0 while i_line < len(self.l_in_angle_coeffs): line = self.l_in_angle_coeffs[i_line] tokens = line.strip().split() angletype_str = tokens[1] if ('*' in angletype_str): angletype_tokens = angletype_str.split('*') if angletype_tokens[0] == '': i_a = self.min_needed_angletype else: i_a = Intify(angletype_tokens[0]) if angletype_tokens[1] == '': i_b = self.max_needed_angletype else: i_b = Intify(angletype_tokens[1]) else: i_a = i_b = Intify(angletype_str) if i_a < self.min_needed_angletype: i_a = self.min_needed_angletype if i_b > self.max_needed_angletype: i_b = self.max_needed_angletype if ('*' in angletype_str): del self.l_in_angle_coeffs[i_line] for i in range(i_a, i_b + 1): if (i in self.needed_angletypes): tokens[1] = Stringify(i, self.angletypes_int2name, '@','angle','type') self.l_in_angle_coeffs.insert(i_line, (' ' * self.indent) + (' '.join(tokens))) i_line += 1 else: if i_a < i_b: raise InputError('Error: number of angle types in data file is not consistent with the\n' ' number of angle types you have define angle_coeffs for.\n') if (i_a == i_b) and (i_a in self.needed_angletypes): tokens[1] = Stringify(i_a, self.angletypes_int2name, '@','angle','type') self.l_in_angle_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 else: del self.l_in_angle_coeffs[i_line] # --- DIHEDRALS AND DIHEDRAL COEFFS --- # delete lines from data_dihedrals if they involve atoms we don't care # about i_line = 0 while i_line < len(self.l_data_dihedrals): line = self.l_data_dihedrals[i_line] tokens = line.strip().split() assert(len(tokens) == 6) dihedralid = Intify(tokens[0]) dihedraltype = Intify(tokens[1]) atomid1 = Intify(tokens[2]) atomid2 = Intify(tokens[3]) atomid3 = Intify(tokens[4]) atomid4 = Intify(tokens[5]) # if ((atomid1 in self.needed_atomids) and # (atomid2 in self.needed_atomids) and # (atomid3 in self.needed_atomids) and # (atomid4 in self.needed_atomids)): tokens[0] = '$dihedral:id' + str(dihedralid) tokens[1] = Stringify(dihedraltype, self.dihtypes_int2name, '@','dihedral','type') tokens[2] = Stringify(atomid1, self.atomids_int2name, '$','atom','id') tokens[3] = Stringify(atomid2, self.atomids_int2name, '$','atom','id') tokens[4] = Stringify(atomid3, self.atomids_int2name, '$','atom','id') tokens[5] = Stringify(atomid4, self.atomids_int2name, '$','atom','id') self.needed_dihedralids.add(dihedralid) self.needed_dihedraltypes.add(dihedraltype) self.l_data_dihedrals[i_line] = (' ' * self.indent) + (' '.join(tokens)) i_line += 1 # else: # del self.l_data_dihedrals[i_line] # delete data_dihedral_coeffs for dihedraltypes we no longer care about: i_line = 0 while i_line < len(self.l_data_dihedral_coeffs): line = self.l_data_dihedral_coeffs[i_line] tokens = line.strip().split() dihedraltype = Intify(tokens[0]) if (not (dihedraltype in self.needed_dihedraltypes)): del self.l_data_dihedral_coeffs[i_line] else: tokens[0] = Stringify(dihedraltype, self.dihtypes_int2name, '@','dihedral','type') self.l_data_dihedral_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 # --- class2specific ---- # Do the same for MiddleBondTorsion, EndBondTorsion, AngleTorsion, # AngleAngleTorsion, and BondBond13 Coeffs # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by: # angle_coeff, dihedral_coeff, and improper_coeff commands. # THERE ARE NO "middlebondtorsion_coeff" commands, etc...so we don't # have to worry about dealing with "self.l_in_middlebondtorsion_coeffs",... # delete data_middlebondtorsion_coeffs for dihedraltypes # we no longer care about: i_line = 0 while i_line < len(self.l_data_middlebondtorsion_coeffs): line = self.l_data_middlebondtorsion_coeffs[i_line] tokens = line.strip().split() dihedraltype = Intify(tokens[0]) if (not (dihedraltype in self.needed_dihedraltypes)): del self.l_data_middlebondtorsion_coeffs[i_line] else: tokens[0] = Stringify(dihedraltype, self.dihtypes_int2name, '@','dihedral','type') self.l_data_middlebondtorsion_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 # delete data_endbondtorsion_coeffs for dihedraltypes we # no longer care about: i_line = 0 while i_line < len(self.l_data_endbondtorsion_coeffs): line = self.l_data_endbondtorsion_coeffs[i_line] tokens = line.strip().split() dihedraltype = Intify(tokens[0]) if (not (dihedraltype in self.needed_dihedraltypes)): del self.l_data_endbondtorsion_coeffs[i_line] else: tokens[0] = Stringify(dihedraltype, self.dihtypes_int2name, '@','dihedral','type') self.l_data_endbondtorsion_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 # delete data_angletorsion_coeffs for dihedraltypes we # no longer care about: i_line = 0 while i_line < len(self.l_data_angletorsion_coeffs): line = self.l_data_angletorsion_coeffs[i_line] tokens = line.strip().split() dihedraltype = Intify(tokens[0]) if (not (dihedraltype in self.needed_dihedraltypes)): del self.l_data_angletorsion_coeffs[i_line] else: tokens[0] = Stringify(dihedraltype, self.dihtypes_int2name, '@','dihedral','type') self.l_data_angletorsion_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 # delete data_angleangletorsion_coeffs for dihedraltypes we # no longer care about: i_line = 0 while i_line < len(self.l_data_angleangletorsion_coeffs): line = self.l_data_angleangletorsion_coeffs[i_line] tokens = line.strip().split() dihedraltype = Intify(tokens[0]) if (not (dihedraltype in self.needed_dihedraltypes)): del self.l_data_angleangletorsion_coeffs[i_line] else: tokens[0] = Stringify(dihedraltype, self.dihtypes_int2name, '@','dihedral','type') self.l_data_angleangletorsion_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 # delete data_bondbond13_coeffs for dihedraltypes we # no longer care about: i_line = 0 while i_line < len(self.l_data_bondbond13_coeffs): line = self.l_data_bondbond13_coeffs[i_line] tokens = line.strip().split() dihedraltype = Intify(tokens[0]) if (not (dihedraltype in self.needed_dihedraltypes)): del self.l_data_bondbond13_coeffs[i_line] else: tokens[0] = Stringify(dihedraltype, self.dihtypes_int2name, '@','dihedral','type') self.l_data_bondbond13_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 # --- end of class2specific ---- # delete in_dihedral_coeffs for dihedraltypes we no longer care about: if len(self.needed_dihedraltypes) > 0: for dihedraltype in self.needed_dihedraltypes: assert(type(dihedraltype) is int) if ((self.min_needed_dihedraltype == None) or (self.min_needed_dihedraltype > dihedraltype)): self.min_needed_dihedraltype = dihedraltype if ((self.max_needed_dihedraltype == None) or (self.max_needed_dihedraltype < dihedraltype)): self.max_needed_dihedraltype = dihedraltype for dihedralid in self.needed_dihedralids: assert(type(dihedralid) is int) if ((self.min_needed_dihedralid == None) or (self.min_needed_dihedralid > dihedralid)): self.min_needed_dihedralid = dihedralid if ((self.max_needed_dihedralid == None) or (self.max_needed_dihedralid < dihedralid)): self.max_needed_dihedralid = dihedralid else: # If no dihedrals were needed, then define some defaults # to make sure we don't keep any of them later. self.min_needed_dihedraltype = 1 self.max_needed_dihedraltype = 0 assert(self.min_needed_dihedraltype != None) assert(self.max_needed_dihedraltype != None) i_line = 0 while i_line < len(self.l_in_dihedral_coeffs): line = self.l_in_dihedral_coeffs[i_line] tokens = line.strip().split() dihedraltype_str = tokens[1] if ('*' in dihedraltype_str): dihedraltype_tokens = dihedraltype_str.split('*') if dihedraltype_tokens[0] == '': i_a = self.min_needed_dihedraltype else: i_a = Intify(dihedraltype_tokens[0]) if dihedraltype_tokens[1] == '': i_b = self.max_needed_dihedraltype else: i_b = Intify(dihedraltype_tokens[1]) else: i_a = i_b = Intify(dihedraltype_str) if i_a < self.min_needed_dihedraltype: i_a = self.min_needed_dihedraltype if i_b > self.max_needed_dihedraltype: i_b = self.max_needed_dihedraltype if ('*' in dihedraltype_str): del self.l_in_dihedral_coeffs[i_line] for i in range(i_a, i_b + 1): if (i in self.needed_dihedraltypes): tokens[1] = Stringify(i, self.dihtypes_int2name, '@','dihedral','type') self.l_in_dihedral_coeffs.insert(i_line, (' ' * self.indent) + (' '.join(tokens))) i_line += 1 else: if i_a < i_b: raise InputError('Error: number of dihedral types in data file is not consistent with the\n' ' number of dihedral types you have define dihedral_coeffs for.\n') if (i_a == i_b) and (i_a in self.needed_dihedraltypes): tokens[1] = Stringify(i_a, self.dihtypes_int2name, '@','dihedral','type') self.l_in_dihedral_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 else: del self.l_in_dihedral_coeffs[i_line] # --- IMPROPERS AND IMPROPER COEFFS --- # delete lines from data_impropers if they involve atoms we don't care # about i_line = 0 while i_line < len(self.l_data_impropers): line = self.l_data_impropers[i_line] tokens = line.strip().split() assert(len(tokens) == 6) improperid = Intify(tokens[0]) impropertype = Intify(tokens[1]) atomid1 = Intify(tokens[2]) atomid2 = Intify(tokens[3]) atomid3 = Intify(tokens[4]) atomid4 = Intify(tokens[5]) tokens[0] = '$improper:id' + str(improperid) tokens[1] = '@improper:type' + str(impropertype) tokens[1] = Stringify(impropertype, self.imptypes_int2name, '@','improper','type') tokens[2] = Stringify(atomid1, self.atomids_int2name, '$','atom','id') tokens[3] = Stringify(atomid2, self.atomids_int2name, '$','atom','id') tokens[4] = Stringify(atomid3, self.atomids_int2name, '$','atom','id') tokens[5] = Stringify(atomid4, self.atomids_int2name, '$','atom','id') self.needed_improperids.add(improperid) self.needed_impropertypes.add(impropertype) self.l_data_impropers[i_line] = (' ' * self.indent) + (' '.join(tokens)) i_line += 1 # else: # del self.l_data_impropers[i_line] # delete data_improper_coeffs for impropertypes we no longer care about: i_line = 0 while i_line < len(self.l_data_improper_coeffs): line = self.l_data_improper_coeffs[i_line] tokens = line.strip().split() impropertype = Intify(tokens[0]) if (not (impropertype in self.needed_impropertypes)): del self.l_data_improper_coeffs[i_line] else: tokens[0] = Stringify(impropertype, self.imptypes_int2name, '@','improper','type') self.l_data_improper_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 # --- class2specific ---- # Do the same for AngleAngle Coeffs # NOTE: LAMMPS INPUT SCRIPTS, ALL CLASS2 COEFFS are represented by: # angle_coeff, dihedral_coeff, and improper_coeff commands. # THERE ARE NO "angleangle_coeff" commands, etc...so we don't # have to worry about dealing with "l_in_angleangle_coeffs",... # delete entries in l_data_angleangle_coeffs for impropertypes we # no longer care about: i_line = 0 while i_line < len(self.l_data_angleangle_coeffs): line = self.l_data_angleangle_coeffs[i_line] tokens = line.strip().split() impropertype = Intify(tokens[0]) if (not (impropertype in self.needed_impropertypes)): del self.l_data_angleangle_coeffs[i_line] else: tokens[0] = Stringify(impropertype, self.imptypes_int2name, '@','improper','type') self.l_data_angleangle_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 # --- end of class2specific ---- # delete in_improper_coeffs for impropertypes we no longer care about: if len(self.needed_impropertypes) > 0: for impropertype in self.needed_impropertypes: assert(type(impropertype) is int) if ((self.min_needed_impropertype == None) or (self.min_needed_impropertype > impropertype)): self.min_needed_impropertype = impropertype if ((self.max_needed_impropertype == None) or (self.max_needed_impropertype < impropertype)): self.max_needed_impropertype = impropertype for improperid in self.needed_improperids: assert(type(improperid) is int) if ((self.min_needed_improperid == None) or (self.min_needed_improperid > improperid)): self.min_needed_improperid = improperid if ((self.max_needed_improperid == None) or (self.max_needed_improperid < improperid)): self.max_needed_improperid = improperid else: # If no impropers were needed, then define some defaults # to make sure we don't keep any of them later. self.min_needed_impropertype = 1 self.max_needed_impropertype = 0 assert(self.min_needed_impropertype != None) assert(self.max_needed_impropertype != None) i_line = 0 while i_line < len(self.l_in_improper_coeffs): line = self.l_in_improper_coeffs[i_line] tokens = line.strip().split() impropertype_str = tokens[1] if ('*' in impropertype_str): impropertype_tokens = impropertype_str.split('*') if impropertype_tokens[0] == '': i_a = self.min_needed_impropertype else: i_a = Intify(impropertype_tokens[0]) if impropertype_tokens[1] == '': i_b = self.max_needed_impropertype else: i_b = Intify(impropertype_tokens[1]) else: i_a = i_b = Intify(impropertype_str) assert((type(i_a) is int) and (type(i_b) is int)) if (i_a < self.min_needed_impropertype): i_a = self.min_needed_impropertype if (i_b > self.max_needed_impropertype): i_b = self.max_needed_impropertype if ('*' in impropertype_str): del self.l_in_improper_coeffs[i_line] for i in range(i_a, i_b + 1): if (i in self.needed_impropertypes): tokens[1] = Stringify(i, self.imptypes_int2name, '@','improper','type') self.l_in_improper_coeffs.insert(i_line, (' ' * self.indent) + (' '.join(tokens))) i_line += 1 else: if i_a < i_b: raise InputError('Error: number of improper types in data file is not consistent with the\n' ' number of improper types you have define improper_coeffs for.\n') if (i_a == i_b) and (i_a in self.needed_impropertypes): tokens[1] = Stringify(i_a, self.imptypes_int2name, '@','improper','type') self.l_in_improper_coeffs[i_line] = ( ' ' * self.indent) + (' '.join(tokens)) i_line += 1 else: del self.l_in_improper_coeffs[i_line] # --- CMAP INTERACTIONS --- # Add the correct variable types to each line in self.l_data_cmaps # ($cmap: $atom:) # Also: delete lines from data_cmap if they involve atoms we don't care # about i_line = 0 while i_line < len(self.l_data_cmap): line = self.l_data_cmap[i_line] tokens = line.strip().split() assert(len(tokens) == 7) cmapid = Intify(tokens[0]) cmaptype = Intify(tokens[1]) atomid1 = Intify(tokens[2]) atomid2 = Intify(tokens[3]) atomid3 = Intify(tokens[4]) atomid4 = Intify(tokens[5]) atomid5 = Intify(tokens[6]) # if ((atomid1 in self.needed_atomids) and # (atomid2 in self.needed_atomids)): tokens[0] = '$cmap:id' + str(cmapid) #tokens[1] = '@cmap:type' + str(cmaptype) tokens[1] = str(cmaptype) tokens[2] = Stringify(atomid1, self.atomids_int2name, '$','atom','id') tokens[3] = Stringify(atomid2, self.atomids_int2name, '$','atom','id') tokens[4] = Stringify(atomid3, self.atomids_int2name, '$','atom','id') tokens[5] = Stringify(atomid4, self.atomids_int2name, '$','atom','id') tokens[5] = Stringify(atomid5, self.atomids_int2name, '$','atom','id') self.needed_cmapids.add(cmapid) self.needed_cmaptypes.add(cmaptype) self.l_data_cmap[i_line] = (' ' * self.indent) + (' '.join(tokens)) i_line += 1 # else: # del self.l_data_cmap[i_line] ## delete in_cmap_coeffs for cmaptypes we no longer care about: #if len(self.needed_cmaptypes) > 0: # for cmaptype in self.needed_cmaptypes: # assert(type(cmaptype) is int) # if ((self.min_needed_cmaptype == None) or # (self.min_needed_cmaptype > cmaptype)): # self.min_needed_cmaptype = cmaptype # if ((self.max_needed_cmaptype == None) or # (self.max_needed_cmaptype < cmaptype)): # self.max_needed_cmaptype = cmaptype # for cmapid in self.needed_cmapids: # assert(type(cmapid) is int) # if ((self.min_needed_cmapid == None) or # (self.min_needed_cmapid > cmapid)): # self.min_needed_cmapid = cmapid # if ((self.max_needed_cmapid == None) or # (self.max_needed_cmapid < cmapid)): # self.max_needed_cmapid = cmapid #else: # # If no cmap interactions were needed, then define some defaults # # to make sure we don't keep any of them later. # self.min_needed_cmaptype = 1 # self.max_needed_cmaptype = 0 # #assert(self.min_needed_cmaptype != None) #assert(self.max_needed_cmaptype != None) # #i_line = 0 #while i_line < len(self.l_in_cmap_coeffs): # line = self.l_in_cmap_coeffs[i_line] # tokens = line.strip().split() # cmaptype_str = tokens[1] # # if ('*' in cmaptype_str): # cmaptype_tokens = cmaptype_str.split('*') # # if cmaptype_tokens[0] == '': # i_a = self.min_needed_cmaptype # else: # i_a = Intify(cmaptype_tokens[0]) # # if cmaptype_tokens[1] == '': # i_b = self.max_needed_cmaptype # else: # i_b = Intify(cmaptype_tokens[1]) # # else: # i_a = i_b = Intify(cmaptype_str) # # assert((type(i_a) is int) and (type(i_b) is int)) # # if (i_a < self.min_needed_cmaptype): # i_a = self.min_needed_cmaptype # if (i_b > self.max_needed_cmaptype): # i_b = self.max_needed_cmaptype # # # if i_a == i_b: # tokens[1] = Stringify(atomid5, # self.cmaptypes_int2name, # '@','cmap','type') # # if ('*' in cmaptype_str): # del self.l_in_cmap_coeffs[i_line] # for i in range(i_a, i_b + 1): # if (i in self.needed_cmaptypes): # tokens[1] = Stringify(i, # self.cmaptypes_int2name, # '@','cmap','type') # self.l_in_cmap_coeffs.insert(i_line, # (' ' * self.indent) + (' '.join(tokens))) # i_line += 1 # else: # if i_a < i_b: # raise InputError('Error: number of cmap types in data file is not consistent with the\n' # ' number of cmap types you have define cmap_coeffs for.\n') # if (i_a == i_b) and (i_a in self.needed_cmaptypes): # tokens[1] = Stringify(i_a, # self.cmaptypes_int2name, # '@','cmap','type') # self.l_in_cmap_coeffs[i_line] = ( # ' ' * self.indent) + (' '.join(tokens)) # i_line += 1 # else: # del self.l_in_cmap_coeffs[i_line] # --- GROUPS --- # Now parse through all of the "group" commands and try and figure # out if any of these groups contain any of the atoms we are keeping. # If so, then save the group and write it out. # (I hate trying to parse this kind of text.) # if len(self.l_in_group) > 0: # sys.stderr.write('\n' # ' --groups-- Attempting to parse \"group\" commands.\n' # ' This may cause '+g_program_name+' to crash.\n' # ' If so, comment out all group commands in your input script(s), and\n' # ' try again. (And please report the error. -Andrew 2017-10)\n') i_line = 0 groups_needed = set(['all']) while i_line < len(self.l_in_group): line = self.l_in_group[i_line] tokens = line.strip().split() delete_this_command = False explicit_definition = False if len(tokens) < 3: delete_this_command = True group_name = tokens[1] specifier_style = tokens[2] str_logical = '' str_selection = '' if specifier_style[0:4] == 'type': str_logical += specifier_style[4:] explicit_definition = True specifier_style = 'type' elif specifier_style == 'id': str_logical += specifier_style[2:] explicit_definition = True specifier_style = 'id' elif specifier_style == 'molecule': str_logical += specifier_style[8:] specifier_style = 'molecule' explicit_definition = True if explicit_definition: i_token_sel_min = 3 if len(tokens) <= i_token_sel_min: sys.stderr.write('WARNING: possible syntax error on this line:\n' + ' ' + self.l_in_group[i_line] + '\n') delete_this_command = True if str_logical == '': str_logical = tokens[i_token_sel_min] if not str_logical[0].isdigit(): i_token_sel_min += 1 if len(tokens) <= i_token_sel_min: tokens.append('') else: tokens.insert(i_token_sel_min, str_logical) i_token_sel_max = len(tokens) - 1 for i in range(i_token_sel_min, len(tokens)): if tokens[i].isdigit(): break else: i_token_sel_max = i assert(len(tokens) > i_token_sel_min) if str_logical[0:2] in ('<=', '>=', '==', '!=', '<>'): tokens[i_token_sel_min] = str_logical[ 2:] + tokens[i_token_sel_min] str_logical = str_logical[0:2] if str_logical == '<=': self.l_group_selection = [(None, int(tokens[i_token_sel_min]))] elif str_logical == '>=': self.l_group_selection = [(int(tokens[i_token_sel_min]), None)] elif str_logical == '==': self.l_group_selection = [(int(tokens[i_token_sel_min]), int(tokens[i_token_sel_min]))] elif str_logical == '!=': self.l_group_selection = [(None, int(tokens[i_token_sel_min]) - 1), (int(tokens[i_token_sel_min]) + 1, None)] elif str_logical == '<>': self.l_group_selection= [(int(tokens[i_token_sel_min]), int(tokens[i_token_sel_max]))] elif str_logical[0:1] in ('<', '>'): tokens[i_token_sel_min] = str_logical[ 1:] + tokens[i_token_sel_min] str_logical = str_logical[0:1] if str_logical == '<': self.l_group_selection = [ (None, int(tokens[i_token_sel_min]) - 1)] elif str_logical == '>': self.l_group_selection = [ (int(tokens[i_token_sel_min]) + 1, None)] else: str_selection = ' '.join( tokens[i_token_sel_min:i_token_sel_max + 1]) self.l_group_selection = LammpsSelectToIntervals(str_selection, slice_delim=':', or_delim=' ') mn, mx = IntervalListToMinMax(self.l_group_selection) if mn == None: mn = 1 filtered_selection = [] if specifier_style == 'type': if mx == None: mx = self.max_needed_atomtype for i in range(mn, mx + 1): if (BelongsToSel(i, self.l_group_selection) and (i in self.needed_atomtypes)): filtered_selection.append((i, i)) elif specifier_style == 'id': if mx == None: mx = self.max_needed_atomid for i in range(mn, mx + 1): if (BelongsToSel(i, self.l_group_selection) and (i in self.needed_atomids)): filtered_selection.append((i, i)) elif specifier_style == 'molecule': if mx == None: mx = self.max_needed_molid for i in range(mn, mx + 1): if (BelongsToSel(i, self.l_group_selection) and (i in self.needed_molids)): filtered_selection.append((i, i)) MergeIntervals(filtered_selection) if len(filtered_selection) > 0: tokens = ['group', group_name, specifier_style] for interval in filtered_selection: a = interval[0] b = interval[1] if specifier_style == 'type': if a == b: var_descr = Stringify(a, self.atomtypes_int2name, '@','atom','type') tokens.append(var_descr) else: var_name_a = LookupVarName(a, self.atomtypes_int2name, 'type') var_name_b = LookupVarName(b, self.atomtypes_int2name, 'type') tokens.append('@{atom:' + var_name_a + '}:@{atom:' + var_name_b + '}') if specifier_style == 'id': if a == b: var_descr = Stringify(a, self.atomids_int2name, '$','atom','id') tokens.append(var_descr) else: var_name_a = LookupVarName(a, self.atomids_int2name, 'id') var_name_b = LookupVarName(b, self.atomids_int2name, 'id') tokens.append('${atom:' + var_name_a + '}:${atom:' + var_name_b + '}') if specifier_style == 'molecule': if a == b: var_descr = Stringify(a, self.molids_int2name, '$','mol','id') tokens.append(var_descr) else: var_name_a = LookupVarName(a, self.molids_int2name, 'id') var_name_b = LookupVarName(b, self.molids_int2name, 'id') tokens.append('${atom:' + var_name_a + '}:${atom:' + var_name_b + '}') # Commenting out next two lines. (This is handled later.) #self.l_in_group[i_line] = ' '.join(tokens) # groups_needed.add(group_name) else: delete_this_command = True else: if len(tokens) > 3: if tokens[2] == 'union': i_token = 3 while i_token < len(tokens): if not (tokens[i_token] in groups_needed): del tokens[i_token] else: i_token += 1 # if none of the groups contain atoms we need, # then delete the entire command if len(tokens) <= 3: delete_this_command = True elif tokens[2] == 'intersect': i_token = 3 while i_token < len(tokens): if not (tokens[i_token] in groups_needed): # if any of the groups we need are empty # then delete the command delete_this_command = True break i_token += 1 elif (tokens[2] == 'subtract') and (len(tokens) >= 5): if not (tokens[3] in groups_needed): delete_this_command = True i_token = 4 while i_token < len(tokens): if not (tokens[i_token] in groups_needed): del tokens[i_token] else: i_token += 1 else: # Otherwise I don't recongize the syntax of this # group command. In that case, I just delete it. delete_this_command = True elif tokens[2] == 'clear': pass elif tokens[2] == 'delete': pass else: delete_this_command = True if delete_this_command: sys.stderr.write('WARNING: Ignoring line \n\"' + self.l_in_group[i_line].rstrip() + '\"\n') del self.l_in_group[i_line] else: groups_needed.add(group_name) self.l_in_group[i_line] = (' ' * self.indent) + ' '.join(tokens) i_line += 1 # --- fix rigid --- i_line = 0 while i_line < len(self.l_in_fix_rigid): line = self.l_in_fix_rigid[i_line] tokens = line.strip().split() if len(tokens) < 4: break fixid = tokens[1] group_name = tokens[2] delete_this_command = True assert(tokens[3].find('rigid') == 0) if group_name in groups_needed: delete_this_command = False if delete_this_command: sys.stderr.write('WARNING: Ignoring line \n\"' + self.l_in_fix_rigid[i_line].rstrip() + '\"\n') del self.l_in_fix_rigid[i_line] else: self.l_in_fix_rigid[i_line] = (' ' * self.indent) + ' '.join(tokens) i_line += 1 # --- set --- i_line = 0 while i_line < len(self.l_in_set): line = self.l_in_set[i_line] tokens = line.strip().split() self.l_new_set_commands = [] self.l_new_set_static_commands = [] if len(tokens) < 4: break if tokens[1] == 'type': assert(self.min_needed_atomtype != None) pattern = tokens[2].split('*') if pattern[0] == '': types_lo = self.min_needed_atomtype else: types_lo = types_hi = int(pattern[0]) if types_lo < self.min_needed_atomtype: types_lo = self.min_needed_atomtype if len(pattern) == 2: assert(self.max_needed_atomtype != None) if pattern[1] == '': types_hi = self.max_needed_atomtype else: types_hi = min(int(pattern[1]), self.max_needed_atomtype) for i in range(types_lo, types_hi+1): if i in self.needed_atomtypes: var_descr = Stringify(i, self.atomtypes_int2name, '@','atom','type') self.l_new_set_static_commands.append((' ' * self.indent) + ' '.join(tokens[0:2])+' '+ var_descr + ' ' + ' '.join(tokens[3:])) elif tokens[1] == 'atom': assert(self.min_needed_atomid != None) pattern = tokens[2].split('*') if pattern[0] == '': atomids_lo = self.min_needed_atomid else: atomids_lo = atomids_hi = int(pattern[0]) if atomids_lo < self.min_needed_atomid: atomids_lo = self.min_needed_atomid if len(pattern) == 2: assert(self.max_needed_atomid != None) if pattern[1] == '': atomids_hi = self.max_needed_atomid else: atomids_hi = min(int(pattern[1]), self.max_needed_atomid) for i in range(atomids_lo, atomids_hi+1): if i in self.needed_atomids: var_descr = Stringify(i, self.atomids_int2name, '$','atom','id') self.l_new_set_commands.append((' ' * self.indent) + ' '.join(tokens[0:2])+' '+ var_descr + ' ' + ' '.join(tokens[3:])) elif tokens[1] == 'mol': assert(self.min_needed_molid != None) pattern = tokens[2].split('*') if pattern[0] == '': molids_lo = self.min_needed_molid else: molids_lo = molids_hi = int(pattern[0]) if molids_lo < self.min_needed_molid: molids_lo = self.min_needed_molid if len(pattern) == 2: assert(self.max_needed_molid != None) if pattern[1] == '': molids_hi = self.max_needed_molid else: molids_hi = min(int(pattern[1]), self.max_needed_molid) for i in range(molids_lo, molids_hi+1): if i in self.needed_molids: var_descr = Stringify(i, self.molids_int2name, '$','mol','id') self.l_new_set_commands.append(' '.join(tokens[0:2])+' '+ var_descr + ' ' + ' '.join(tokens[3:])) elif tokens[0] == 'group': group_name = tokens[2] if group_name in groups_needed: self.l_new_set_static_commands = [self.l_in_set[i_line]] if len(self.l_new_set_commands) > 0: self.l_in_set[i_line:i_line+1] = self.l_new_set_commands i_line += len(self.l_new_set_commands) elif len(self.l_new_set_static_commands) > 0: self.l_in_set_static += self.l_new_set_static_commands del self.l_in_set[i_line] else: sys.stderr.write('WARNING: Ignoring line \n\"' + self.l_in_set[i_line].rstrip() + '\"\n') del self.l_in_set[i_line] # --- fix shake --- ProcessShakeRattle(self.l_in_fix_shake, self.needed_atomtypes, self.atomtypes_int2name, self.needed_bondtypes, self.bondtypes_int2name, self.needed_angletypes, self.angletypes_int2name, groups_needed, self.indent) ProcessShakeRattle(self.l_in_fix_rattle, self.needed_atomtypes, self.atomtypes_int2name, self.needed_bondtypes, self.bondtypes_int2name, self.needed_angletypes, self.angletypes_int2name, groups_needed, self.indent) # --- fix poems --- i_line = 0 while i_line < len(self.l_in_fix_poems): line = self.l_in_fix_poems[i_line] tokens = line.strip().split() if len(tokens) < 4: break fixid = tokens[1] group_name = tokens[2] delete_this_command = True assert(tokens[3].find('poems') == 0) if group_name in groups_needed: delete_this_command = False if tokens[4] != 'molecule': delete_this_command = True sys.stderr.write('WARNING: ' + g_program_name + ' ONLY supports \"fix poems\" commands\n' ' which use the \"molecule\" keyword.\n') if tokens[4] == 'file': sys.stderr.write(' If you want use external files with fix poems, then you will have to\n' ' generate the file yourself. You ask use moltemplate to generate\n' ' this file for you, by manually adding a section at the end of your\n' ' final .LT file (eg. \"system.lt\") which resembles the following:\n\n' 'write(\"poems_file.txt\") {\n' ' 1 1 $atom:idname1a $atom:idname2a $atom:idname3a ...\n' ' 2 1 $atom:idname1b $atom:idname2b $atom:idname3b ...\n' ' 3 1 $atom:idname1c $atom:idname2c $atom:idname3c ...\n' ' : : etc...\n' '}\n\n' ' ...where $atom:idname1a, $atom:idname2a, ... are moltemplate-compatible\n' ' unique (full,long) id-names for the atoms in each rigid body.\n' ' This will insure the atom-id numbers in this file are correct.\n' ' See the documentation for fix poems for details.\n') if delete_this_command: sys.stderr.write('WARNING: Ignoring line \n\"' + self.l_in_fix_poems[i_line].rstrip() + '\"\n') del self.l_in_fix_poems[i_line] else: self.l_in_fix_poems[i_line] = (' ' * self.indent) + ' '.join(tokens) i_line += 1 # --- fix qeq --- i_line = 0 while i_line < len(self.l_in_fix_qeq): line = self.l_in_fix_qeq[i_line] tokens = line.strip().split() if len(tokens) < 4: break fixid = tokens[1] group_name = tokens[2] delete_this_command = True assert(tokens[3].find('qeq') == 0) if group_name in groups_needed: delete_this_command = False if delete_this_command: sys.stderr.write('WARNING: Ignoring line \n\"' + self.l_in_fix_qeq[i_line].rstrip() + '\"\n') del self.l_in_fix_qeq[i_line] else: self.l_in_fix_qeq[i_line] = (' ' * self.indent) + ' '.join(tokens) i_line += 1 # --- fix qmmm --- i_line = 0 while i_line < len(self.l_in_fix_qmmm): line = self.l_in_fix_qmmm[i_line] tokens = line.strip().split() if len(tokens) < 4: break fixid = tokens[1] group_name = tokens[2] delete_this_command = True assert(tokens[3].find('qmmm') == 0) if group_name in groups_needed: delete_this_command = False if delete_this_command: sys.stderr.write('WARNING: Ignoring line \n\"' + self.l_in_fix_qmmm[i_line].rstrip() + '\"\n') del self.l_in_fix_qmmm[i_line] else: self.l_in_fix_qmmm[i_line] = (' ' * self.indent) + ' '.join(tokens) i_line += 1 sys.stderr.write(')\n\n') def Write(self, out_file): """ ######################################## ### Now begin writing the template. ### ######################################## """ out_fname = None if isinstance(out_file, str): # is "out_file" a file or a file name? out_fname = out_file out_file = open(out_fname, 'w') if not self.some_pair_coeffs_read: sys.stderr.write('Warning: No \"pair coeffs\" set.\n' ' (No interactions between non-bonded atoms defined.)\n') self.no_warnings = False # sys.stderr.write('Writing ttree data to standard out.\n' # ' You can redirect this to a file using:\n'+ # ' '+' '.join(sys.argv)+' > filename.ttree\n' # ' ----------------------\n') if self.preamble_text != '': out_file.write(self.preamble_text + '\n\n') if self.mol_name != '': out_file.write(self.mol_name + ' {\n') if len(self.l_in_init) > 0: out_file.write('\n ### LAMMPS commands for initialization\n' ' ### (These can be overridden later.)\n\n') self.l_in_init.insert(0, (' ' * self.cindent) + 'write_once(\"' + in_init + '\") {') self.l_in_init.append((' ' * self.cindent) + '}\n') out_file.write('\n') out_file.write('\n'.join(self.l_in_init)) if len(self.l_in_settings) > 0: out_file.write('\n ### LAMMPS commands for settings\n' ' ### (These can be overridden later.)\n\n') self.l_in_settings.insert(0, (' ' * self.cindent) + 'write_once(\"' + in_settings + '\") {') self.l_in_settings.append((' ' * self.cindent) + '}\n') out_file.write('\n') out_file.write('\n'.join(self.l_in_settings)) self.non_empty_output = True if len(self.l_in_masses) > 0: self.l_in_masses.insert(0, (' ' * self.cindent) + 'write_once(\"' + in_settings + '\") {') self.l_in_masses.append((' ' * self.cindent) + '}\n') out_file.write('\n') out_file.write('\n'.join(self.l_in_masses)) self.non_empty_output = True if not self.ignore_coeffs: if self.remove_coeffs_from_data_file: if len(self.l_data_pair_coeffs) > 0: for line in self.l_data_pair_coeffs: #tokens = line.strip().split() tokens = SplitQuotedString(line.strip(), quotes='{', delimiters=' \t\r\f\n', escape='\\', comment_char='#', endquote='}') atomtype_str = tokens[0] self.l_in_pair_coeffs.append((' ' * self.cindent) + ' pair_coeff ' + atomtype_str + ' ' + atomtype_str + ' ' + ' '.join(tokens[1:])) self.l_data_pair_coeffs = [] if len(self.l_data_pairij_coeffs) > 0: for line in self.l_data_pairij_coeffs: #tokens = line.strip().split() tokens = SplitQuotedString(line.strip(), quotes='{', delimiters=' \t\r\f\n', escape='\\', comment_char='#', endquote='}') atomtypeI_str = tokens[0] atomtypeJ_str = tokens[1] self.l_in_pair_coeffs.append((' ' * self.cindent) + ' pair_coeff ' + atomtypeI_str + ' ' + atomtypeJ_str + ' ' + ' '.join(tokens[2:])) self.l_data_pairij_coeffs = [] if len(self.l_in_pair_coeffs) > 0: self.l_in_pair_coeffs.insert(0, (' ' * self.cindent) + 'write_once(\"' + in_settings + '\") {') self.l_in_pair_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_in_pair_coeffs) + '\n') self.non_empty_output = True if (self.remove_coeffs_from_data_file and (len(self.l_data_bond_coeffs) > 0)): for line in self.l_data_bond_coeffs: self.l_in_bond_coeffs.append( (' ' * self.cindent) + ' bond_coeff ' + line.strip()) self.l_data_bond_coeffs = [] if len(self.l_in_bond_coeffs) > 0: self.l_in_bond_coeffs.insert(0, (' ' * self.cindent) + 'write_once(\"' + in_settings + '\") {') self.l_in_bond_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_in_bond_coeffs) + '\n') self.non_empty_output = True if (self.remove_coeffs_from_data_file and (len(self.l_data_angle_coeffs) > 0)): for line in self.l_data_angle_coeffs: self.l_in_angle_coeffs.append( (' ' * self.cindent) + ' angle_coeff ' + line.strip()) self.l_data_angle_coeffs = [] for line in self.l_data_bondbond_coeffs: tokens = line.strip().split() self.l_in_angle_coeffs.append( (' ' * self.cindent) + ' angle_coeff ' + tokens[0] + ' bb ' + ' '.join(tokens[1:])) self.l_data_bondbond_coeffs = [] for line in self.l_data_bondangle_coeffs: tokens = line.strip().split() self.l_in_angle_coeffs.append( (' ' * self.cindent) + ' angle_coeff ' + tokens[0] + ' ba ' + ' '.join(tokens[1:])) self.l_data_bondangle_coeffs = [] if len(self.l_in_angle_coeffs) > 0: self.l_in_angle_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + in_settings + '\") {') self.l_in_angle_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_in_angle_coeffs) + '\n') self.non_empty_output = True if (self.remove_coeffs_from_data_file and (len(self.l_data_dihedral_coeffs) > 0)): for line in self.l_data_dihedral_coeffs: self.l_in_dihedral_coeffs.append( (' ' * self.cindent) + ' dihedral_coeff ' + line.strip()) self.l_data_dihedral_coeffs = [] for line in self.l_data_middlebondtorsion_coeffs: tokens = line.strip().split() self.l_in_dihedral_coeffs.append( (' ' * self.cindent) + ' dihedral_coeff ' + tokens[0] + ' mbt ' + ' '.join(tokens[1:])) self.l_data_middlebondtorsion_coeffs = [] for line in self.l_data_endbondtorsion_coeffs: tokens = line.strip().split() self.l_in_dihedral_coeffs.append( (' ' * self.cindent) + ' dihedral_coeff ' + tokens[0] + ' ebt ' + ' '.join(tokens[1:])) self.l_data_endbondtorsion_coeffs = [] for line in self.l_data_angletorsion_coeffs: tokens = line.strip().split() self.l_in_dihedral_coeffs.append( (' ' * self.cindent) + ' dihedral_coeff ' + tokens[0] + ' at ' + ' '.join(tokens[1:])) self.l_data_angletorsion_coeffs = [] for line in self.l_data_angleangletorsion_coeffs: tokens = line.strip().split() self.l_in_dihedral_coeffs.append( (' ' * self.cindent) + ' dihedral_coeff ' + tokens[0] + ' aat ' + ' '.join(tokens[1:])) self.l_data_angleangletorsion_coeffs = [] for line in self.l_data_bondbond13_coeffs: tokens = line.strip().split() self.l_in_dihedral_coeffs.append( (' ' * self.cindent) + ' dihedral_coeff ' + tokens[0] + ' bb13 ' + ' '.join(tokens[1:])) self.l_data_bondbond13_coeffs = [] if len(self.l_in_dihedral_coeffs) > 0: self.l_in_dihedral_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + in_settings + '\") {') self.l_in_dihedral_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_in_dihedral_coeffs) + '\n') self.non_empty_output = True if (self.remove_coeffs_from_data_file and (len(self.l_data_improper_coeffs) > 0)): for line in self.l_data_improper_coeffs: self.l_in_improper_coeffs.append( (' ' * self.cindent) + ' improper_coeff ' + line.strip()) self.l_data_improper_coeffs = [] for line in self.l_data_angleangle_coeffs: tokens = line.strip().split() self.l_in_improper_coeffs.append( (' ' * self.cindent) + ' improper_coeff ' + tokens[0] + ' aa ' + ' '.join(tokens[1:])) self.l_data_angleangle_coeffs = [] if len(self.l_in_improper_coeffs) > 0: self.l_in_improper_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + in_settings + '\") {') self.l_in_improper_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_in_improper_coeffs) + '\n') self.non_empty_output = True # END OF "if not self.ignore_coeffs:" if self.non_empty_output: out_file.write('\n\n ### DATA sections\n\n') if (len(self.l_data_masses) > 0) and (not self.ignore_masses): self.l_data_masses.insert(0, (' ' * self.cindent) + 'write_once(\"' + data_masses + '\") {') self.l_data_masses.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_masses) + '\n') self.non_empty_output = True if not self.ignore_coeffs: if len(self.l_data_bond_coeffs) > 0: self.l_data_bond_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_bond_coeffs + '\") {') self.l_data_bond_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_bond_coeffs) + '\n') self.non_empty_output = True if len(self.l_data_angle_coeffs) > 0: self.l_data_angle_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_angle_coeffs + '\") {') self.l_data_angle_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_angle_coeffs) + '\n') self.non_empty_output = True if len(self.l_data_dihedral_coeffs) > 0: self.l_data_dihedral_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_dihedral_coeffs + '\") {') self.l_data_dihedral_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_dihedral_coeffs) + '\n') self.non_empty_output = True if len(self.l_data_improper_coeffs) > 0: self.l_data_improper_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_improper_coeffs + '\") {') self.l_data_improper_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_improper_coeffs)) out_file.write('\n') self.non_empty_output = True if len(self.l_data_pair_coeffs) > 0: self.l_data_pair_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_pair_coeffs + '\") {') self.l_data_pair_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_pair_coeffs) + '\n') self.non_empty_output = True if len(self.l_data_pairij_coeffs) > 0: self.l_data_pairij_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_pairij_coeffs + '\") {') self.l_data_pairij_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_pairij_coeffs) + '\n') self.non_empty_output = True # class2 force fields: if len(self.l_data_bondbond_coeffs) > 0: self.l_data_bondbond_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_bondbond_coeffs + '\") {') self.l_data_bondbond_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_bondbond_coeffs) + '\n') self.non_empty_output = True if len(self.l_data_bondangle_coeffs) > 0: self.l_data_bondangle_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_bondangle_coeffs + '\") {') self.l_data_bondangle_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_bondangle_coeffs) + '\n') self.non_empty_output = True if len(self.l_data_middlebondtorsion_coeffs) > 0: self.l_data_middlebondtorsion_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_middlebondtorsion_coeffs + '\") {') self.l_data_middlebondtorsion_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_middlebondtorsion_coeffs) +'\n') self.non_empty_output = True if len(self.l_data_endbondtorsion_coeffs) > 0: self.l_data_endbondtorsion_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_endbondtorsion_coeffs + '\") {') self.l_data_endbondtorsion_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_endbondtorsion_coeffs) + '\n') self.non_empty_output = True if len(self.l_data_angletorsion_coeffs) > 0: self.l_data_angletorsion_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_angletorsion_coeffs + '\") {') self.l_data_angletorsion_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_angletorsion_coeffs) + '\n') self.non_empty_output = True if len(self.l_data_angleangletorsion_coeffs) > 0: self.l_data_angleangletorsion_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_angleangletorsion_coeffs + '\") {') self.l_data_angleangletorsion_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_angleangletorsion_coeffs)+'\n') self.non_empty_output = True if len(self.l_data_bondbond13_coeffs) > 0: self.l_data_bondbond13_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_bondbond13_coeffs + '\") {') self.l_data_bondbond13_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_bondbond13_coeffs) + '\n') self.non_empty_output = True if len(self.l_data_angleangle_coeffs) > 0: self.l_data_angleangle_coeffs.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_angleangle_coeffs + '\") {') self.l_data_angleangle_coeffs.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_angleangle_coeffs) + '\n') self.non_empty_output = True # END OF "if not self.ignore_coeffs:" # automatic generation of bonded interactions by type: if len(self.l_data_angles_by_type) > 0: self.l_data_angles_by_type.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_angles_by_type + '\") {') self.l_data_angles_by_type.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_angles_by_type) + '\n') self.non_empty_output = True if len(self.l_data_dihedrals_by_type) > 0: self.l_data_dihedrals_by_type.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_dihedrals_by_type + '\") {') self.l_data_dihedrals_by_type.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_dihedrals_by_type) + '\n') self.non_empty_output = True if len(self.l_data_impropers_by_type) > 0: self.l_data_impropers_by_type.insert( 0, (' ' * self.cindent) + 'write_once(\"' + data_impropers_by_type + '\") {') self.l_data_impropers_by_type.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_impropers_by_type) + '\n') self.non_empty_output = True if len(self.l_data_atoms) > 0: self.l_data_atoms.insert(0, (' ' * self.cindent) + 'write(\"' + data_atoms + '\") {') self.l_data_atoms.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_atoms) + '\n') self.non_empty_output = True else: sys.stderr.write('Warning: missing \"Atoms\" section.\n' ' (Did you include a LAMMPS data file in your argument list?)\n') self.no_warnings = False # non-point-like particles if len(self.l_data_ellipsoids) > 0: self.l_data_ellipsoids.insert( 0, (' ' * self.cindent) + 'write(\"' + data_ellipsoids + '\") {') self.l_data_ellipsoids.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_ellipsoids) + '\n') if len(self.l_data_lines) > 0: self.l_data_lines.insert(0, (' ' * self.cindent) + 'write(\"' + data_lines + '\") {') self.l_data_lines.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_lines) + '\n') if len(self.l_data_triangles) > 0: self.l_data_triangles.insert(0, (' ' * self.cindent) + 'write(\"' + data_triangles + '\") {') self.l_data_triangles.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_triangles) + '\n') # DO NOT WRITE OUT VELOCITY DATA # (Why: because it makes it difficult to combine this molecular template # with molecule templates from other sources which lack velocity data. # LAMMPS (and topotools) will crash if the number of entries in the # Velocities section of a data file does not match the number of atoms.) # COMMENTING OUT: # if len(self.l_data_velocities) > 0: # self.l_data_velocities.insert(0, (' '*self.cindent)+'write(\"'+data_velocities+'\") {') # self.l_data_velocities.append((' '*self.cindent)+'}') # out_file.write('\n') # out_file.write('\n'.join(self.l_data_velocities) + '\n') if len(self.l_data_bonds) > 0: if self.ignore_bond_types: self.l_data_bonds.insert(0, (' ' * self.cindent) + 'write(\"' + data_bond_list + '\") {') else: self.l_data_bonds.insert(0, (' ' * self.cindent) + 'write(\"' + data_bonds + '\") {') self.l_data_bonds.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_bonds) + '\n') self.non_empty_output = True if len(self.l_data_angles) > 0: self.l_data_angles.insert(0, (' ' * self.cindent) + 'write(\"' + data_angles + '\") {') self.l_data_angles.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_angles) + '\n') self.non_empty_output = True if len(self.l_data_dihedrals) > 0: self.l_data_dihedrals.insert(0, (' ' * self.cindent) + 'write(\"' + data_dihedrals + '\") {') self.l_data_dihedrals.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_dihedrals) + '\n') self.non_empty_output = True if len(self.l_data_impropers) > 0: self.l_data_impropers.insert(0, (' ' * self.cindent) + 'write(\"' + data_impropers + '\") {') self.l_data_impropers.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_impropers) + '\n') self.non_empty_output = True if len(self.l_data_cmap) > 0: out_file.write('\n') self.l_data_cmap.insert(0, (' ' * self.cindent) + 'write(\"' + data_cmap + '\") {') self.l_data_cmap.insert(0, '\n') self.l_data_cmap.insert(0, (' ' * self.cindent) + 'category $cmap(1, 1)\n') self.l_data_cmap.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_data_cmap) + '\n') self.non_empty_output = True if len(self.l_in_group) > 0: self.no_warnings = False self.l_in_group.insert(0, (' ' * self.cindent) + 'write(\"' + in_settings + '\") {') self.l_in_group.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_in_group) + '\n') # sys.stderr.write('######################################################\n' # 'WARNING: One or more \"group\" commands appear to refer to relevant atoms.\n' # ' Please check to make sure that the group(s) generated by\n' # ' '+g_program_name+' contain the correct atoms. (-Andrew 2017-10)\n' # '######################################################\n') assert(self.non_empty_output) if len(self.l_in_set) > 0: self.l_in_set.insert(0, ((' ' * self.cindent) + 'write(\"' + in_settings + '\") {')) self.l_in_set.append((' ' * self.cindent) + '} # end of list of \"set\" commands\n') out_file.write('\n') out_file.write((' ' * self.cindent) + '# list of \"set\" commands:\n') out_file.write('\n'.join(self.l_in_set) + '\n') if len(self.l_in_set_static) > 0: self.l_in_set_static.insert(0, ((' ' * self.cindent) + 'write_once(\"' + in_settings + '\") {')) self.l_in_set_static.append((' ' * self.cindent) + '} # end of list of (static) \"set\" commands\n') out_file.write('\n') out_file.write((' ' * self.cindent) + '# list of (static) \"set\" commands:\n') out_file.write('\n'.join(self.l_in_set_static) + '\n') if len(self.l_in_fix_rigid) > 0: self.no_warnings = False self.l_in_fix_rigid.insert(0, (' ' * self.cindent) + 'write(\"' + in_settings + '\") {') self.l_in_fix_rigid.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_in_fix_rigid) + '\n') sys.stderr.write('WARNING: \"fix rigid\" style command(s) applied to selected atoms.\n' ' Please make sure that the fix group(s) are defined correctly.\n' '######################################################\n') assert(self.non_empty_output) if len(self.l_in_fix_shake) > 0: self.no_warnings = False self.l_in_fix_shake.insert(0, (' ' * self.cindent) + 'write(\"' + in_settings + '\") {') self.l_in_fix_shake.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_in_fix_shake) + '\n') sys.stderr.write('WARNING: \"fix shake\" style command(s) applied to selected atoms.\n' ' Please check to make sure that the fix group(s) are defined correctly,\n' ' and also check that the atom, bond, and angle types are correct.\n' '######################################################\n') assert(self.non_empty_output) if len(self.l_in_fix_rattle) > 0: self.no_warnings = False self.l_in_fix_rattle.insert(0, (' ' * self.cindent) + 'write(\"' + in_settings + '\") {') self.l_in_fix_rattle.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_in_fix_rattle) + '\n') sys.stderr.write('WARNING: \"fix rattle\" style command(s) applied to selected atoms.\n' ' Please check to make sure that the fix group(s) are defined correctly,\n' ' and also check that the atom, bond, and angle types are correct.\n' '######################################################\n') assert(self.non_empty_output) if len(self.l_in_fix_poems) > 0: self.no_warnings = False self.l_in_fix_poems.insert(0, (' ' * self.cindent) + 'write(\"' + in_settings + '\") {') self.l_in_fix_poems.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_in_fix_poems) + '\n') sys.stderr.write('WARNING: \"fix poems\" style command(s) applied to selected atoms.\n' ' Please make sure that the fix group(s) are defined correctly.\n' '######################################################\n') assert(self.non_empty_output) if len(self.l_in_fix_qeq) > 0: self.no_warnings = False self.l_in_fix_qeq.insert(0, (' ' * self.cindent) + 'write(\"' + in_settings + '\") {') self.l_in_fix_qeq.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_in_fix_qeq) + '\n') sys.stderr.write('WARNING: \"fix qeq\" style command(s) applied to selected atoms.\n' ' Please make sure that the fix group(s) are defined correctly.\n' '######################################################\n') assert(self.non_empty_output) if len(self.l_in_fix_qmmm) > 0: self.no_warnings = False self.l_in_fix_qmmm.insert(0, (' ' * self.cindent) + 'write(\"' + in_settings + '\") {') self.l_in_fix_qmmm.append((' ' * self.cindent) + '}') out_file.write('\n') out_file.write('\n'.join(self.l_in_fix_qmmm) + '\n') sys.stderr.write('WARNING: \"fix qmmm\" style command(s) applied to selected atoms.\n' ' Please make sure that the fix group(s) are defined correctly.\n' '######################################################\n') assert(self.non_empty_output) if self.mol_name != '': out_file.write('\n} # end of \"' + self.mol_name + '\" type definition\n') # if self.non_empty_output and self.no_warnings: if self.non_empty_output: sys.stderr.write('\n' '# WARNING: Exotic (many-body) pair-styles and pair-styles with\n' '# unusual syntax (such hbond/dreiding) are not understood\n' '# by ' + g_program_name + ' (...although they are supported by moltemplate).\n' '# Please look over the resulting LT file and check for errors.\n' '# Convert any remaining atom, bond, angle, dihedral, or improper id\n' '# or type numbers to the corresponding $ or @-style counter variables.\n' '# Feel free to report any bugs you find. (-Andrew Jewett 2017-10)\n') if out_fname != None: out_file.close() def main(): sys.stderr.write(g_program_name + ' v' + g_version_str + ' ' + g_date_str + '\n') try: # Read the command line arguments to figure out which files # we will need to read (and also how to modify the output format). ltemp = Ltemplify(sys.argv[1:]) # Note: The arguments in sys.argv contains the list of files that # the user wants us to read and convert into moltemplate format. # This list of files is now in the ltemp.input_files data member. # Using these settings, convert these files into a single file. # Send the content that file to sys.stdout. ltemp.Convert(sys.stdout, ltemp.input_data_file, ltemp.input_script_files) except (InputError) as err: sys.stderr.write('\n' + str(err) + '\n') sys.exit(-1) return if __name__ == '__main__': main() moltemplate-2.22.4/moltemplate/lttree.py000077500000000000000000001345351505070741300203400ustar00rootroot00000000000000#!/usr/bin/env python3 # Author: Andrew Jewett (jewett.aij at g mail) # http://www.moltemplate.org # http://www.chem.ucsb.edu/~sheagroup # License: MIT License (See LICENSE.md) # Copyright (c) 2013, Regents of the University of California # All rights reserved. """ lttree.py lttree.py is an extension of the generic ttree.py program. This version can understand and manipulate ttree-style templates which are specialized for storing molecule-specific data for use in LAMMPS. The main difference between lttree.py and ttree.py is: Unlike ttree.py, lttree.py understands rigid-body movement commands like "rot()" and "move()" which allows it to reorient and move each copy of a molecule to a new location. (ttree.py just ignores these commands. Consequently LAMMPS input file (fragments) created with ttree.py have invalid (overlapping) atomic coordinates and must be modified or aguemted later (by loading atomic coordinates from a PDB file or an XYZ file). lttree.py understands the "Data Atoms" section of a LAMMPS data file (in addition to the various "atom_styles" which effect it). Additional LAMMPS-specific features may be added in the future. """ g_program_name = __file__.split('/')[-1] # ='lttree.py' g_date_str = '2022-6-05' g_version_str = '0.80.4' import os import sys from collections import defaultdict try: from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \ StackableCommand, PopCommand, PopRightCommand, PopLeftCommand, \ PushCommand, PushLeftCommand, PushRightCommand, ScopeCommand, \ WriteVarBindingsFile, StaticObj, InstanceObj, \ BasicUI, ScopeBegin, ScopeEnd, WriteFileCommand, Render from .ttree_lex import InputError, TextBlock, DeleteLinesWithBadVars, \ TemplateLexer, TableFromTemplate, VarRef, TextBlock, ErrorLeader, \ SplitQuotedString from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid, \ ColNames2Coords, ColNames2Vects, \ data_atoms, data_prefix, data_masses, \ data_velocities, data_ellipsoids, data_triangles, data_lines, \ data_pair_coeffs, data_bond_coeffs, data_angle_coeffs, \ data_dihedral_coeffs, data_improper_coeffs, data_bondbond_coeffs, \ data_bondangle_coeffs, data_middlebondtorsion_coeffs, \ data_endbondtorsion_coeffs, data_angletorsion_coeffs, \ data_angleangletorsion_coeffs, data_bondbond13_coeffs, \ data_angleangle_coeffs, data_bonds_by_type, data_angles_by_type, \ data_dihedrals_by_type, data_impropers_by_type, \ data_bonds, data_bond_list, data_angles, data_dihedrals, data_impropers, \ data_boundary, data_pbc, data_prefix_no_space, in_init, in_settings, \ in_prefix from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \ LinTransform, Matrix2Quaternion, MultQuat except (ImportError, SystemError, ValueError): # not installed as a package from ttree import * from ttree_lex import * from lttree_styles import * from ttree_matrix_stack import * try: unicode except NameError: # Python 3 basestring = unicode = str class LttreeSettings(BasicUISettings): def __init__(self, user_bindings_x=None, user_bindings=None, order_method='by_command'): BasicUISettings.__init__(self, user_bindings_x, user_bindings, order_method) # The following new member data indicate which columns store # LAMMPS-specific information. # The next 6 members store keep track of the different columns # of the "Data Atoms" section of a LAMMPS data file: self.column_names = [] # <--A list of column names (optional) self.ii_coords = [] # <--A list of triplets of column indexes storing coordinate data self.ii_vects = [] # <--A list of triplets of column indexes storing directional data # (such as dipole or ellipsoid orientations) self.i_atomid = None # <--An integer indicating which column has the atomid self.i_atomtype = None # <--An integer indicating which column has the atomtype self.i_molid = None # <--An integer indicating which column has the molid, if applicable self.print_full_atom_type_name_in_masses = False # <--how to print atom type names in the "Masses" section of a DATA file? def LttreeParseArgs(argv, settings, main=False, show_warnings=True): # By default, moltemplate should automatically find .lt files located # in the files in `force_fields/` directory. To make sure that happens, # add that folder path using the "-import-path" command-line argument # (defined in `BasicUIParseArgs()` in ttree.py). current_py_file_path = os.path.abspath(__file__) current_dir = os.path.dirname(current_py_file_path) forcefield_dir = os.path.join(current_dir, 'force_fields') argv.extend(["-import-path", str(forcefield_dir)]) BasicUIParseArgs(argv, settings) # Loop over the remaining arguments not processed yet. # These arguments are specific to the lttree.py program # and are not understood by ttree.py: i = 1 while i < len(argv): #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') if ((argv[i].lower() == '-atomstyle') or (argv[i].lower() == '-atom-style') or (argv[i].lower() == '-atom_style')): if i + 1 >= len(argv): raise InputError('Error(' + g_program_name + '): The ' + argv[i] + ' flag should be followed by a LAMMPS\n' ' atom_style name (or single quoted string containing a space-separated\n' ' list of column names such as: atom-ID atom-type q x y z molecule-ID.)\n') settings.column_names = AtomStyle2ColNames(argv[i + 1]) sys.stderr.write('\n \"' + data_atoms + '\" column format:\n') sys.stderr.write( ' ' + (' '.join(settings.column_names)) + '\n\n') settings.ii_coords = ColNames2Coords(settings.column_names) settings.ii_vects = ColNames2Vects(settings.column_names) settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid( settings.column_names) del(argv[i:i + 2]) elif (argv[i].lower() == '-icoord'): if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers\n' ' corresponding to column numbers for coordinates in\n' ' the \"' + data_atoms + '\" section of a LAMMPS data file.\n') ilist = argv[i + 1].split() if (len(ilist) % 3) != 0: raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers.\n' ' This is usually a list of 3 integers, but it can contain more.\n' ' The number of cooridnate columns must be divisible by 3,\n' ' (even if the simulation is in 2 dimensions)\n') settings.iaffinevects = [] for i in range(0, len(ilist) / 3): cols = [int(ilist[3 * i]) + 1, int(ilist[3 * i + 1]) + 1, int(ilist[3 * i + 2]) + 1] settings.iaffinevects.append(cols) del(argv[i:i + 2]) elif (argv[i].lower() == '-ivect'): if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers\n' ' corresponding to column numbers for direction vectors in\n' ' the \"' + data_atoms + '\" section of a LAMMPS data file.\n') ilist = argv[i + 1].split() if (len(ilist) % 3) != 0: raise InputError('Error: ' + argv[i] + ' flag should be followed by list of integers.\n' ' This is usually a list of 3 integers, but it can contain more.\n' ' The number of cooridnate columns must be divisible by 3,\n' ' (even if the simulation is in 2 dimensions)\n') settings.ivects = [] for i in range(0, len(ilist) / 3): cols = [int(ilist[3 * i]) + 1, int(ilist[3 * i + 1]) + 1, int(ilist[3 * i + 2]) + 1] settings.ivects.append(cols) del(argv[i:i + 2]) elif ((argv[i].lower() == '-iatomid') or (argv[i].lower() == '-iid') or (argv[i].lower() == '-iatom-id')): if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): raise InputError('Error: ' + argv[i] + ' flag should be followed by an integer\n' ' (>=1) indicating which column in the \"' + data_atoms + '\" section of a\n' ' LAMMPS data file contains the atom id number (typically 1).\n' ' (This argument is unnecessary if you use the -atomstyle argument.)\n') i_atomid = int(argv[i + 1]) - 1 del(argv[i:i + 2]) elif ((argv[i].lower() == '-iatomtype') or (argv[i].lower() == '-itype') or (argv[i].lower() == '-iatom-type')): if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): raise InputError('Error: ' + argv[i] + ' flag should be followed by an integer\n' ' (>=1) indicating which column in the \"' + data_atoms + '\" section of a\n' ' LAMMPS data file contains the atom type.\n' ' (This argument is unnecessary if you use the -atomstyle argument.)\n') i_atomtype = int(argv[i + 1]) - 1 del(argv[i:i + 2]) elif ((argv[i].lower() == '-imolid') or (argv[i].lower() == '-imol') or (argv[i].lower() == '-imol-id') or (argv[i].lower() == '-imoleculeid') or (argv[i].lower() == '-imolecule-id')): if ((i + 1 >= len(argv)) or (not str.isdigit(argv[i + 1]))): raise InputError('Error: ' + argv[i] + ' flag should be followed by an integer\n' ' (>=1) indicating which column in the \"' + data_atoms + '\" section of a\n' ' LAMMPS data file contains the molecule id number.\n' ' (This argument is unnecessary if you use the -atomstyle argument.)\n') i_molid = int(argv[i + 1]) - 1 del(argv[i:i + 2]) elif (argv[i].lower() == '-full-comment-names'): settings.print_full_atom_type_name_in_masses = True del(argv[i:i + 1]) elif (argv[i].lower() == '-short-comment-names'): settings.print_full_atom_type_name_in_masses = False del(argv[i:i + 1]) elif (argv[i].find('-') == 0) and main: # elif (__name__ == "__main__"): raise InputError('Error(' + g_program_name + '):\n' 'Unrecogized command line argument \"' + argv[i] + '\"\n') else: i += 1 if main: # Instantiate the lexer we will be using. # (The lexer's __init__() function requires an openned file. # Assuming __name__ == "__main__", then the name of that file should # be the last remaining (unprocessed) argument in the argument list. # Otherwise, then name of that file will be determined later by the # python script which imports this module, so we let them handle it.) if len(argv) == 1: raise InputError('Error: This program requires at least one argument\n' ' the name of a file containing ttree template commands\n') elif len(argv) == 2: try: # Parse text from the file named argv[1] settings.lex.infile = argv[1] settings.lex.instream = open(argv[1], 'r') except IOError: sys.stderr.write('Error: unable to open file\n' ' \"' + argv[1] + '\"\n' ' for reading.\n') sys.exit(1) del(argv[1:2]) else: # if there are more than 2 remaining arguments, problem_args = ['\"' + arg + '\"' for arg in argv[1:]] raise InputError('Syntax Error(' + g_program_name + '):\n\n' ' Problem with argument list.\n' ' The remaining arguments are:\n\n' ' ' + (' '.join(problem_args)) + '\n\n' ' (The actual problem may be earlier in the argument list.\n' ' If these arguments are source files, then keep in mind\n' ' that this program can not parse multiple source files.)\n' ' Check the syntax of the entire argument list.\n') if len(settings.ii_coords) == 0 and show_warnings: sys.stderr.write('########################################################\n' '## WARNING: atom_style unspecified ##\n' '## --> \"' + data_atoms + '\" column data has an unknown format ##\n' '## Assuming atom_style = \"full\" ##\n' # '########################################################\n' # '## To specify the \"'+data_atoms+'\" column format you can: ##\n' # '## 1) Use the -atomstyle \"STYLE\" argument ##\n' # '## where \"STYLE\" is a string indicating a LAMMPS ##\n' # '## atom_style, including hybrid styles.(Standard ##\n' # '## atom styles defined in 2011 are supported.) ##\n' # '## 2) Use the -atomstyle \"COL_LIST\" argument ##\n' # '## where \"COL_LIST" is a quoted list of strings ##\n' # '## indicating the name of each column. ##\n' # '## Names \"x\",\"y\",\"z\" are interpreted as ##\n' # '## atomic coordinates. \"mux\",\"muy\",\"muz\" ##\n' # '## are interpreted as direction vectors. ##\n' # '## 3) Use the -icoord \"cx cy cz...\" argument ##\n' # '## where \"cx cy cz\" is a list of integers ##\n' # '## indicating the column numbers for the x,y,z ##\n' # '## coordinates of each atom. ##\n' # '## 4) Use the -ivect \"cmux cmuy cmuz...\" argument ##\n' # '## where \"cmux cmuy cmuz...\" is a list of ##\n' # '## integers indicating the column numbers for ##\n' # '## the vector that determines the direction of a ##\n' # '## dipole or ellipsoid (ie. a rotateable vector).##\n' # '## (More than one triplet can be specified. The ##\n' # '## number of entries must be divisible by 3.) ##\n' '########################################################\n') # The default atom_style is "full" settings.column_names = AtomStyle2ColNames('full') settings.ii_coords = ColNames2Coords(settings.column_names) settings.ii_vects = ColNames2Vects(settings.column_names) settings.i_atomid, settings.i_atomtype, settings.i_molid = ColNames2AidAtypeMolid( settings.column_names) return def TransformAtomText(text, matrix, settings): """ Apply transformations to the coordinates and other vector degrees of freedom stored in the \"Data Atoms\" section of a LAMMPS data file. This is the \"text\" argument. The \"matrix\" stores the aggregate sum of combined transformations to be applied. """ #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n') lines = text.split('\n') for i in range(0, len(lines)): line_orig = lines[i] ic = line_orig.find('#') if ic != -1: line = line_orig[:ic] comment = ' ' + line_orig[ic:].rstrip('\n') else: line = line_orig.rstrip('\n') comment = '' # Split the line into words (columns) using whitespace delimeters columns = SplitQuotedString(line, quotes='{', endquote='}') if len(columns) > 0: if len(columns) == len(settings.column_names) + 3: raise InputError('Error: lttree.py does not yet support integer unit-cell counters \n' ' within the \"' + data_atoms + '\" section of a LAMMPS data file.\n' ' Instead please add the appropriate offsets (these offsets\n' ' should be multiples of the cell size) to the atom coordinates\n' ' in the data file, and eliminate the extra columns. Then try again.\n' ' (If you get this message often, email me and I\'ll fix this limitation.)') if len(columns) < len(settings.column_names): raise InputError('Error: The number of columns in your data file does not\n' ' match the LAMMPS atom_style you selected.\n' ' Use the -atomstyle

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Acyl R in amides" # @atom:236 -0.5 15.999 O~ 0.21 2.96 "O: C=O in amide. is neutral - use" # @atom:238 -0.5 14.007 N~ 0.17 3.25 "N: secondary amide 279 for formyl H" # @atom:241 0.3 1.008 H~ 0 0 "H on N: secondary amide" # (Note: Future versions of OPLSAA might use different @atom type numbers.) NIPAM_monomer inherits OPLSAA { # AtomId MoleculeId AtomType Charge(ignored) X Y Z write("Data Atoms") { $atom:c1 $mol:... @atom:57 0.0 -2.974852 5.522390 -0.018155 $atom:h1 $mol:... @atom:60 0.0 -3.724626 5.174570 0.701037 $atom:h2 $mol:... @atom:60 0.0 -2.719268 6.558371 0.228794 $atom:c2 $mol:... @atom:58 0.0 -1.735484 4.646281 0.029083 $atom:h3 $mol:... @atom:60 0.0 -1.508788 4.910628 -0.968071 $atom:c3 $mol:... @atom:235 0.0 -2.025682 3.209199 -0.359358 $atom:o $mol:... @atom:236 0.0 -3.048503 2.857213 -0.933433 $atom:n $mol:... @atom:238 0.0 -0.994962 2.354203 -0.028520 $atom:h4 $mol:... @atom:241 0.0 -0.125839 2.768432 0.286529 $atom:c4 $mol:... @atom:229 0.0 -0.984493 0.945198 -0.400372 $atom:h5 $mol:... @atom:60 0.0 -1.122032 0.893743 -1.487254 $atom:c5 $mol:... @atom:54 0.0 -2.106258 0.158743 0.279041 $atom:c6 $mol:... @atom:54 0.0 0.367445 0.328012 -0.042488 $atom:h6 $mol:... @atom:60 0.0 -2.084660 0.295039 1.365520 $atom:h7 $mol:... @atom:60 0.0 -3.090506 0.479803 -0.074254 $atom:h8 $mol:... @atom:60 0.0 -2.018551 -0.912126 0.064931 $atom:h9 $mol:... @atom:60 0.0 0.418128 -0.721000 -0.354464 $atom:h10 $mol:... @atom:60 0.0 1.185249 0.866898 -0.534741 $atom:h11 $mol:... @atom:60 0.0 0.548305 0.372184 1.038367 } # (Charges are defined in oplsaa2024.lt and can be omitted. Leave them as 0.0) # # The "..." in "$mol:..." tells moltemplate that this monomer may be part # of a larger molecule, and (if so) to associate the larger parent object's # molecule-id number with each of its atoms. write("Data Bond List") { $bond:c1_h1 $atom:c1 $atom:h1 $bond:c1_h2 $atom:c1 $atom:h2 $bond:c1_c2 $atom:c1 $atom:c2 $bond:c2_h3 $atom:c2 $atom:h3 $bond:c2_c3 $atom:c2 $atom:c3 $bond:c3_o $atom:c3 $atom:o $bond:c3_n $atom:c3 $atom:n $bond:n_c4 $atom:n $atom:c4 $bond:n_h4 $atom:n $atom:h4 $bond:c4_h5 $atom:c4 $atom:h5 $bond:c4_c5 $atom:c4 $atom:c5 $bond:c4_c6 $atom:c4 $atom:c6 $bond:c5_h6 $atom:c5 $atom:h6 $bond:c5_h7 $atom:c5 $atom:h7 $bond:c5_h8 $atom:c5 $atom:h8 $bond:c6_h9 $atom:c6 $atom:h9 $bond:c6_h10 $atom:c6 $atom:h10 $bond:c6_h11 $atom:c6 $atom:h11 } } # NIPAM_monomer inherits OPLSAA # For convenience, move the monomer so that the first backbone atom ($atom:c1). # is located at the origin 0,0,0. (This makes it easier to create polymers.) NIPAM_monomer.move(2.974852, -5.522390, 0.018155) # --- variants of NIPAM --- # Define a version of NIPAM_monomer which can be used as the first monomer # in a NIPAM polymer. The first backbone carbon (c1) should be capped with CH3. # So we change the first carbon atom type to @atom:54 and add an extra hydrogen NIPAM_begin inherits NIPAM_monomer { write("Data Atoms") { $atom:c1 $mol:... @atom:54 0.0 -2.974852 5.522390 -0.018155 $atom:hcap1 $mol:... @atom:60 0.0 -3.433951 5.511891 -1.012543 } write("Data Bond List") { $bond:c1_hcap1 $atom:c1 $atom:hcap1 } } # Define a version of NIPAM_monomer which can be used as the last monomer # in a NIPAM polymer. So we change the type of the last backbone carbon (c2) # to @atom:57 and add an extra hydrogen (keeping the coordinates the same). NIPAM_end inherits NIPAM_monomer { write("Data Atoms") { $atom:c2 $mol:... @atom:57 0.0 -1.735484 4.646281 0.029083 $atom:hcap2 $mol:... @atom:60 0.0 -0.808067 5.026993 0.312817 } write("Data Bond List") { $bond:c2_hcap2 $atom:c2 $atom:hcap2 } } # Optional: Define a (free) version of NIPAM which is not part of a polymer. # Both carbons on the backbone (c1, c2) are modified and hydrogens are added. NIPAM inherits NIPAM_monomer { write("Data Atoms") { $atom:c1 $mol:. @atom:54 0.0 -2.974852 5.522390 -0.018155 $atom:hcap1 $mol:. @atom:60 0.0 -3.433951 5.511891 -1.012543 $atom:c2 $mol:. @atom:57 0.0 -1.735484 4.646281 0.029083 $atom:hcap2 $mol:. @atom:60 0.0 -0.808067 5.026993 0.312817 } write("Data Bond List") { $bond:c1_hcap1 $atom:c1 $atom:hcap1 $bond:c2_hcap2 $atom:c2 $atom:hcap2 } } NIPAM_polymer_10mer.lt000066400000000000000000000047601505070741300371460ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/moltemplate_filesimport oplsaa2024.lt # defines OPLSAA import NIPAM.lt # defines NIPAM_monomer, NIPAM_begin, NIPAM_end NIPAM_polymer_10mer inherits OPLSAA { create_var {$mol} # optional:force all monomers to share the same molecule-ID # Create 10 monomers distributed along the x-axis with spacing 2.5066446, and # a rotation of 45 degrees (per monomer). The first and last monomers are # different types. (NIPAM_begin and NIPAM_end have extra hydrogen atoms.) monomers[0] = new NIPAM_begin.rot(0,1,0,0).move(0,0,0) monomers[1] = new NIPAM_monomer.rot(45,1,0,0).move(2.5066446,0,0) monomers[2] = new NIPAM_monomer.rot(90,1,0,0).move(5.0132892,0,0) monomers[3] = new NIPAM_monomer.rot(135,1,0,0).move(7.5199338,0,0) monomers[4] = new NIPAM_monomer.rot(180,1,0,0).move(10.0265784,0,0) monomers[5] = new NIPAM_monomer.rot(225,1,0,0).move(12.533223,0,0) monomers[6] = new NIPAM_monomer.rot(270,1,0,0).move(15.0398676,0,0) monomers[7] = new NIPAM_monomer.rot(315,1,0,0).move(17.5465122,0,0) monomers[8] = new NIPAM_monomer.rot(360,1,0,0).move(20.0531568,0,0) monomers[9] = new NIPAM_end.rot(405,1,0,0).move(22.5598014,0,0) # ---- Bonds between monomers ---- # Now add a list of bonds connecting the monomers together: # (Angles, dihedrals, impropers will be automatically generated.) write('Data Bond List') { $bond:b1 $atom:monomers[0]/c2 $atom:monomers[1]/c1 $bond:b2 $atom:monomers[1]/c2 $atom:monomers[2]/c1 $bond:b3 $atom:monomers[2]/c2 $atom:monomers[3]/c1 $bond:b4 $atom:monomers[3]/c2 $atom:monomers[4]/c1 $bond:b5 $atom:monomers[4]/c2 $atom:monomers[5]/c1 $bond:b6 $atom:monomers[5]/c2 $atom:monomers[6]/c1 $bond:b7 $atom:monomers[6]/c2 $atom:monomers[7]/c1 $bond:b8 $atom:monomers[7]/c2 $atom:monomers[8]/c1 $bond:b9 $atom:monomers[8]/c2 $atom:monomers[9]/c1 } } # NIPAM_polymer_10mer # Note: The following short python script was used to generate the text above: # N=10 # i = 0 # print(' monomers['+str(i)+'] = new NIPAM_begin.rot('+str(45*i)+',1,0,0).move('+str(i*2.5066446)+',0,0)') # for i in range(1,N-1): # print(' monomers['+str(i)+'] = new NIPAM_monomer.rot('+str(45*i)+',1,0,0).move('+str(i*2.5066446)+',0,0)') # i=N-1 # print(' monomers['+str(i)+'] = new NIPAM_end.rot('+str(45*i)+',1,0,0).move('+str(i*2.5066446)+',0,0)') ## generate the list of bonds # print(' write("Data Bond List") {') # for i in range(0,N-1): # print(' $bond:b'+str(i+1)+' $atom:monomers['+str(i)+']/c2 $atom:monomers['+str(i+1)+']/c1') # print(' }') ca++.lt000066400000000000000000000006771505070741300342430ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/moltemplate_files# The oplsaa2024.lt file contains force-field parameters, atom type definitions, # partial charges, masses and bond-angle rules for the atoms in your system. import oplsaa2024.lt # It defines this atom type used below: # atom-type charge mass btype epsilon sigma description # @atom:412 2.0 40.078 Ca 0.449657 2.412031 "Ca++" Ca inherits OPLSAA { write("Data Atoms"){ $atom:a1 $mol:. @atom:412 0.0 0.00000 0.00000 0.000000 } } cl-.lt000066400000000000000000000006721505070741300342000ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/moltemplate_files# The oplsaa2024.lt file contains force-field parameters, atom type definitions, # partial charges, masses and bond-angle rules for the atoms in your system. import oplsaa2024.lt # It defines this atom type used below: # atom-type charge mass btype epsilon sigma description # @atom:401 -1.0 35.453 Cl 0.71 4.02 "Cl-" Cl inherits OPLSAA { write("Data Atoms"){ $atom:a1 $mol:. @atom:401 0.0 0.00000 0.00000 0.000000 } } spce_oplsaa2024.lt000066400000000000000000000041551505070741300363260ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/moltemplate_files# file "spce_oplsaa2024.lt" # # H1 H2 # \ / # O # # This file contains an implementation of the SPC/E water model which is # comptabile with OPLS-related force fields. # # Note: This file was intended for use in a simulation that uses the OPLSAA # force field. This is different from the other water models included with # moltemplate (eg. "spce.lt", "tip3p_2004.lt"). Those files explicitly include # the the force-field parameters and bond geometry in the file itself. This # makes it easier to use those files in simulations that use other force fields. # However that kind of information was omitted from this file. Instead the # force field parameters and bond geometry are defined in the "oplsaa2024.lt" file. import "oplsaa2024.lt" # <-- defines OPLSAA, @atom:9989 and @atom:9988 SPCE inherits OPLSAA { write("Data Atoms") { $atom:o $mol:. @atom:9989 -0.8476 0.0000000 0.00000 0.000000 $atom:h1 $mol:. @atom:9988 0.4238 0.8164904 0.00000 0.5773590 $atom:h2 $mol:. @atom:9988 0.4238 -0.8164904 0.00000 0.5773590 } write("Data Bond List") { $bond:OH1 $atom:o $atom:h1 $bond:OH2 $atom:o $atom:h2 } write_once("In Settings") { # Define a group for the spce water molecules. (We will use "spce" below.) group spce type @atom:9989 @atom:9988 # Constrain the angles and distances in SPCE water: # (See "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) fix fShakeSPCE spce shake 0.0001 10 100 b @bond:spcO_spcH a @angle:spcH_spcO_spcH # It's a good idea to put this command in your LAMMPS input scripts: # unfix fShakeSPCE # <-- this disables fix shake # ...before minimization and pressure equilibration. (compatibility issues) # Note: Bonds of type "@bond:spcO_spcH" # and Angles of type "@angle:spcH_spcO_spcH" # ...are defined in the "oplsaa2024.lt" file. These codes are used to lookup the # OH bond length (1.0 Angstroms) and HOH angle (109.47°) used in SPCE water. # (Also see "fix shake" (See https://lammps.sandia.gov/doc/fix_shake.html) } } # end of definition of "SPCE" water molecule type system.lt000066400000000000000000000023431505070741300350460ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/moltemplate_files# Periodic boundary conditions: write_once("Data Boundary") { 0 32.5 xlo xhi 0 32.5 ylo yhi 0 32.5 zlo zhi } # Define the molecules we will need import NIPAM_polymer_10mer.lt # defines NIPAM_polymer_10mer import ca++.lt # defines Ca import cl-.lt # defines Cl import spce_oplsaa2024.lt # defines SPCE # 1) Create a single copy of the polymer. # (I moved it by an amount (1.25, 16, 14) to reduce overlapping with the water.) pol = new NIPAM_polymer_10mer.move(1.25, 14, 12) # 2) Create a random mixture of 3 types of small molecules in a box # - 970 water molecules (SPCE), # - 1 calcium ion (Ca) # - 2 chloride ions (Cl) # We will distribute them on a 10x10x10 lattice with spacing 3.25. solvent = new random([SPCE,Ca,Cl,], [970,1,2,27], 12345) [10].move(3.25, 0, 0) [10].move(0, 3.25, 0) [10].move(0, 0, 3.25) # (970 of 1000 lattice sites are occupied by water, 1 by a Ca ion, 2 by Cl ions. # The remaining 27 lattice sites are unoccupied. "12345" is a random seed. # For details read about the "new random" command in section 8.9.1 in the # moltemplate manual: "Random multidimensional arrays with exact type counts") moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/run.in.min000066400000000000000000000020141505070741300314440ustar00rootroot00000000000000# PREREQUISITES: # # You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system.data" # OPLSAA atom charges are stored in a separate file. # Load that file now: include "system.in.charges" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- # -- minimization protocol -- unfix fShakeSPCE # Disable SHAKE during minimization and pressure equilibr # Minimise the input structure # min_style hftn minimize 1e-4 1e-6 10000 100000 write_data system_after_min.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/run.in.npt000066400000000000000000000042561505070741300314740ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must minimize the system beforehand using "run.in.min". # This will create the file "system_after_min.data" which this file reads. # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system_after_min.data" # OPLSAA atom charges are stored in a separate file. # Load that file now: include "system.in.charges" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- print "---------------------------------------------------------------------------" print "First, use Langevin dynamics to randomize the initial shape of the molecules" print "(This is not really necessary, but it seems to speed up equilibration.)" print "---------------------------------------------------------------------------" # Give each atom a random initial velocity consistent with a system at 300K. velocity all create 300.0 12345 # Run a short simulation using a Langevin thermostat (for improved stability). fix fxlan all langevin 300.0 300.0 120 123456 # temp: 300 K fix fxnph all nph iso 100.0 100.0 1000.0 # pressure: 100 atm run 2000 unfix fxlan unfix fxnph print "---------------------------------------------------------------------------" print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" print "---------------------------------------------------------------------------" dump 1 all custom 1000 traj_npt.lammpstrj id mol type x y z ix iy iz # temperature: 300 K, pressure: 100 atm fix fxnpt all npt temp 300.0 300.0 100.0 iso 100.0 100.0 1000.0 drag 1.0 thermo 100 #thermo_modify flush yes timestep 2.0 run 100000 write_data system_after_npt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/NIPAM_polymer+water+ions/run.in.nvt000066400000000000000000000037021505070741300314750ustar00rootroot00000000000000# PREREQUISITES: # # 1) You must use moltemplate.sh to create 4 files: # system.data system.in.init system.in.settings system.in.charges # (Follow the instructions in README_setup.sh, # or run the file as a script using ./README_setup.sh) # 2) You must minimize the system beforehand using "run.in.min". # 3) You must equilibrate the system at constant pressure using "run.in.npt". # This will create the file "system_after_npt.data" which this file reads. # ------------------------------- Initialization Section -------------------- include "system.in.init" # ------------------------------- Atom Definition Section ------------------- read_data "system_after_npt.data" # OPLSAA atom charges are stored in a separate file. # Load that file now: include "system.in.charges" # ------------------------------- Settings Section -------------------------- include "system.in.settings" # ------------------------------- Run Section ------------------------------- print "---------------------------------------------------------------------------" print "First, use Langevin dynamics to randomize the initial shape of the molecules" print "(This is not really necessary, but it seems to speed up equilibration.)" print "---------------------------------------------------------------------------" # Give each atom a random initial velocity consistent with a system at 300K. velocity all create 300.0 12345 print "---------------------------------------------------------------------------" print "--- Now continue the simulation using a Nose-Hoover Thermostat/Barostat ---" print "---------------------------------------------------------------------------" dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 timestep 2.0 run 2000000 thermo 500 #thermo_modify flush yes write_data system_after_nvt.data moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/README.md000066400000000000000000000151601505070741300243160ustar00rootroot00000000000000This directory contains some examples of all-atom simulations using the OPLSAA force field. ### WARNING There is no guarantee that simulations prepared using moltemplate will reproduce the behavior of other MD codes. If you notice a problem with these examples, please report it. Peer-review is the only way to improve this software (or any software). (jewett.aij @ gmail.com) ------------------------- ## Atomic charges In most of the OPLSAA examples, the atomic charges are determined by their @atom types *(...according to a lookup table located at the beginning of the ["oplsaa2024.lt"](../../../moltemplate/force_fields/oplsaa2024.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecule's LT files will be ignored.)* **These charges can be overridden.** ### Customizing atomic charges in OPLSAA molecules #### Background information LAMMPS provides two different methods to specify atomic charges: 1) **Specify charges in a DATA file** (eg "system.data"). *(This is the most popular way to specify atomic charges. After running moltemplate.sh, the information in the "Data Atoms" section is copied into the "Atoms" section of the "system.data" file created by moltemplate.sh, and later read by LAMMPS.)* 2) **Specify charges using "set" commands.** *(This is how the OPLSAA atom charges are specified. After running moltemplate, atom charge information in the ["oplsaa2024.lt" file](../../../moltemplate/force_fields/oplsaa2024.lt) is copied into the "system.in.charges" file created by moltemplate.sh. A LAMMPS input script file (eg. "run.in.nvt" or "run.in.npt") is included with all of the OPLSAA examples. It tells LAMMPS to read this "system.in.charges" file after reading the "system.data" file, This overrides the atom charges from the "system.data" file.)* #### How to customize atomic charge *(without modifying "oplsaa2024.lt")* 1) If you use use a 3rd-party program to calculate each atom's charge, you can copy those charges into the "Data Atoms" section of your molecule's LT files. To prevent LAMMPS from ignoring these charges, delete or comment-out the line containing: **"include system.in.charges"** from your LAMMPS input script (such as "run.in.min", "run.in.nvt", and "run.in.npt"). 2) Alternatively, if you only want to override the charges of *some* of the atoms in your molecules (and use default "oplsaa2024.lt" charges for the remaining atoms), then you can do this by adding an "In Charges" section to your LT file and providing a list of custom charges for the \$atoms you want to modify. This is demonstrated in the ["graphene_nh2.lt"](functionalized_nanotubes_NH2/moltemplate_files/graphene_nh2.lt) file located in [this example](functionalized_nanotubes_NH2). *(In that example, the charge of one of the carbon atoms in the "Graphene_NH2" object was modified. If you use this strategy, do not comment out "include system.in.charges" from your "run.in\*" script files.)* 3) The discussion so far only applies to molecules that use the OPLSAA force field *(i.e. molecules whose definition begins with "inherits OPLSAA")*. You can also mix molecules that use OPLSAA with other molecules that don't. In the [waterSPCE+methane](waterSPCE+methane) example, the SPC/E water molecules do not use OPLSAA. Hence, their atomic charges are located in the "Data Atoms" section of the [spce.lt](waterSPCE+methane/moltemplate_files/spce.lt) file. *(The same is true of most of the carbon atoms in the [carbon nanotube](functionalized_nanotubes_NH2) example.)* ------------------------- ## Minor issue: Bloated lammps input scripts By default, LAMMPS input scripts prepared using moltemplate contain the entire contents of the OPLSAA force-field, even when simulating small systems with just a few atom types. This is harmless, but if you want to get rid of this extra information, follow the instructions in the "README_remove_irrelevant_info.sh" files. ------------------------- ## *OPTIONAL* ## Customizing dihedrals, angles, and bonds The OPLSAA force field contains many alternative parameter choices for dihedral, angle, and bond interactions. It's not always possible to for determine the optimal choice of dihedral angle parameters from the @atom types alone. By default, moltemplate hides this issue, and will *attempt to make a reasonable guess*, chosing the most generic version of the interaction between those atom types. *(The same is true with most other molecule builder programs.)* ***Most of the time, this is fine.*** At the beginning when you are trying to get your simulation to run, don't worry about choosing the optimal dihedral, angle, or bond parameters. The default choice is often good enough. *Eventually, if you want to improve the accuracy of your simulation somewhat, then you can detect these ambiguous duplicate dihedrals and angles. Then you can override the default choice by following the (somewhat laborious) procedure below.* Again, moltemplate hides this issue by default. To be informed when moltemplate detects multiple ambiguous dihedrals (or angles), you must run moltemplate.sh with the optional `-report-duplicates bytype __` arguments. For example: ``` moltemplate.sh system.lt -report-duplicates bytype __ ``` - If you see a file named "warning_duplicate_dihedrals.txt" after running moltemplate.sh, then moltemplate found multiple plausible dihedral interactions between the same set of atoms in your molecules. If you see this file, then read the first few warning messages in that file. *(This file is typically long and redundant, since there are typically many copies of the same molecules in a simulation.)* Then modify your .lt files accordingly. *(This requires adding a custom "Data Dihedrals" section where you specify the version of the @dihedral that you want to use for those atoms. Several example .lt files demonstrate how to do that in detail, including [butane.lt](./butane/moltemplate_files/butane.lt) and [benzoic_acid_optimizations.lt](./benzene+benzoic_acid/moltemplate_files/optimized_version_using_custom_dihedrals/benzoic_acid_optimizations.lt).)* - Each time you add a line to your "Data Dihedrals" section, the corresponding warning(s) in the "warning_duplicate_dihedrals.txt" file will be removed. So read the first warning, add a corresponding line to the "Data Dihedrals" section to address that warning, and run moltemplate.sh again. Repeat this until the "warning_duplicate_dihedrals.txt" file is no longer being generated. - If you see a file named "warning_duplicate_angles.txt" or "warning_duplicate_bonds.txt", then follow the same procedure. Read those warning messages and add a custom "Data Angles" or "Data Bonds" section to your .lt files to override the default choice of @angle or @bond type. moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/000077500000000000000000000000001505070741300267725ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README.md000066400000000000000000000111101505070741300302430ustar00rootroot00000000000000Long alkane chain example ============== This example is a simple simulation of a long alkane chain, in a vacuum at room temperature using the OPLSAA force field. The molecule in this example was constructed from monomeric subunits (named "CH2", and "CH3"). In this example, the polymer was initially straight. However you can use the ["genpoly_lt.py" script](../../../../doc/doc_genpoly_lt.md) to generate .lt files describing long polymers that can wrap around any curve. (An example of "genpoly_lt.py" usage can be found [here](../../../coarse_grained/DNA_models/dsDNA_only/2strands/3bp_2particles/confined_viral_DNA).) *Note: This particular example uses the a variant of the OPLSAA force-field suitable for long alkane chains (sometimes called the "LOPLSAA" force field).* #### Images The length of the polymer can be controlled by editing the [alkane50.lt file](moltemplate_files/alkane50.lt). The simulation contitions can be controlled by editing the [run.in.nvt file](run.in.nvt). ### *Suggestion: Start with the "butane" example* If this is your first time learning how to build a polymer in moltemplate, I suggest starting with the [butane](../butane) example instead. ### Instructions 1) To build the files which LAMMPS needs, follow the instructions in: [README_setup.sh](README_setup.sh) 2) To run LAMMPS with these files, follow these instructions: [README_run.sh](README_run.sh) (The instructions in "README_remove_irrelevant_info.sh" are optional. *(If you notice a problem with this example, please [report it](../README.md).*) ### Details The "Alkane50" molecule, as well as the "CH2", and "CH3" monomers it contains, use the LOPLSAA force-field. As with all of the OPLSAA examples, when we define these molecules, we only specify the atom names, bond list, and coordinates. We do not have to list the atom charges, angles, dihedrals, or impropers. The rules for creating atomic charge and angle topology are contained in the ["loplsaa2024.lt"](../../../../moltemplate/force_fields/loplsaa2024.lt) and ["oplsaa2024.lt"](../../../../moltemplate/force_fields/oplsaa2024.lt) files. To let moltemplate know that you want to use these rules, define your molecules (and molecular subunits) this way: ``` import "loplsaa2024.lt" CH2 inherits OPLSAA { ... } # (see "ch2group.lt") CH3 inherits OPLSAA { ... } # (see "ch3group.lt") Alkane50 inherits OPLSAA { ... } # (see "alkane50.lt") ``` #### OPLSAA or LOPLSAA"? There are only a few differences between LOPLSAA and OPLSAA. The LOPLSAA force field contains a few extra atom types and dihedral interactions which improve the accuracy of long alkane chains. The ["loplsaa2024.lt"](../../../../moltemplate/force_fields/loplsaa2024.lt) file (referenced above) incorporates these extra atom and dihedral types in the existing OPLSAA force field *instead* of creating a new force field named "LOPLSAA". *(There is no separate "LOPLSAA" force field object. I apologize if this is confusing.)* You can mix LOPLSAA and OPLSAA atoms in the same molecule. ### Customizing atomic charges In this example, atomic charge for OPLSAA atoms is determined by @atom type *(...according to a lookup table located at the beginning of the ["oplsaa2024.lt"](../../../moltemplate/force_fields/oplsaa2024.lt) file)*. *(Any atomic charges listed in the "Data Atoms" section of your molecules' LT files will be ignored.)* **These charges can be overridden.** See [here](../README.md#Customizing-atomic-charges-in-OPLSAA-molecules) for instructions explaining how to customize atomic charge. ### Manual control of bond and angle interactions If necessary, you can customize existing bonds, angles, dihedrals etc. in your molecule (eg. *Alkane50*), or add new ones (if the force field does not define them). To do this, edit the corresponding LT file (eg. ["alkane50.lt"](./moltemplate_files/alkane50.lt)), and add extra sections to that file (eg. *write("Data Bonds")* or *write("Data Angles")*). Then add a list of bonded interactions to these sections (containing lines similar to *"\$bond:c7h5 @bond:CustomType \$atom:c7 \$atom:h5"*). By default, this will override the bond and bonded angular interactions created by the force field. For more details, read the chapter in the moltemplate manual named "Customizing molecule position and topology".) README_remove_irrelevant_info.sh000077500000000000000000000006571505070741300350420ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single # Note: By default, the system.data and system.in.settings files contain # extra information for atoms defined in OPLSAA which you are not using # in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: cleanup_moltemplate.sh # (Note: Removing unecessary atom types will make it easier to visualize the # simulation in VMD.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_run.sh000077500000000000000000000026271505070741300311610ustar00rootroot00000000000000# --- Running LAMMPS --- # # The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS # input scripts which link to the input scripts and data files # you hopefully have created earlier with moltemplate.sh: # system.in.init, system.in.settings, system.data # If not, carry out the instructions in "README_setup.sh". # # -- Instructions: -- # If "lmp_mpi" is the name of the command you use to invoke lammps, # then you would run lammps on these files this way: lmp_mpi -i run.in.min # minimization lmp_mpi -i run.in.nvt # simulation at constant volume #(Note: The constant volume simulation lacks pressure equilibration. These are # completely separate simulations. The results of the constant pressure # simulation might be ignored when beginning the simulation at constant # volume. (This is because restart files in LAMMPS don't always work, # and I was spending a lot of time trying to convince people it was a # LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) # Read the "run.in.nvt" file to find out how to use the "read_restart" # command to load the results of the pressure-equilibration simulation, # before beginning a constant-volume run. # If you have compiled the MPI version of lammps, you can run lammps in parallel #mpirun -np 4 lmp_mpi -i run.in.npt #mpirun -np 4 lmp_mpi -i run.in.nvt # (assuming you have 4 processors available) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_setup.sh000077500000000000000000000036251505070741300315140ustar00rootroot00000000000000 # Create LAMMPS input files this way: cd moltemplate_files # run moltemplate moltemplate.sh system.lt # --- OPTIONAL: --- # You can also check for missing angle,dihedral params this way: # moltemplate.sh -checkff system.lt # # You can also check for alternative possible OPLSAA parameters this way: # moltemplate.sh system.lt -report-duplicates bytype __ # This will check to make sure that there was no ambiguity in the OPLSAA # force-field parameters. Unfortunately, if you do that, moltemplate # will create a "warning_duplicate_dihedrals.txt" which often contains # more spurious warnings than you could possibly hope to read. Most # OPLSAA molecule builder programs do not warn you about these ambiguities. # Moltemplate does warn you, but in my experience, it's often not worth the # trouble to worry about them. Just use: "moltemplate.sh system.lt" # --- OPTIONAL: --- # Moltemplate generates various files with names ending in *.in* and *.data. # Move them to the directory where you plan to run LAMMPS (in this case "../") mv -f system.data system.in* ../ # Optional: # The "./output_ttree/" directory is full of temporary files generated by # moltemplate. They can be useful for debugging, but are usually thrown away. rm -rf output_ttree/ # Optional: rm -f run.in.EXAMPLE # not needed. We have several run.in... files already. # Optional: # If any warnings or log files were generated, move them to the parent folder # (so they get noticed). mv -f warning*.txt ../ 2> /dev/null mv -f log.* ../ 2> /dev/null cd ../ # Optional: # Note: The system.data and system.in.settings files contain extra information # for atoms defined in OPLSAA which you are not using in this simulation. # This is harmless, but if you to delete this information from your # system.in.settings and system.in.data files, run this script: # # cleanup_moltemplate.sh moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/README_visualize.txt000066400000000000000000000055311505070741300325670ustar00rootroot00000000000000 ------- To view a lammps trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf 2) Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it. ---- A note on trajectory format: ----- If the trajectory is a DUMP file, then make sure the it contains the information you need for pbctools (see below. I've been using this command in my LAMMPS scripts to create the trajectories: dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz It's a good idea to use an atom_style which supports molecule-ID numbers so that you can assign a molecule-ID number to each atom. (I think this is needed to wrap atom coordinates without breaking molecules in half.) Of course, you don't have to save your trajectories in DUMP format, (other formats like DCD work fine) I just mention dump files because these are the files I'm familiar with. 3) ----- Wrap the coordinates to the unit cell (without cutting the molecules in half) a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Try entering these commands: pbc wrap -compound res -all pbc box ----- Optional ---- Sometimes the solvent or membrane obscures the view of the solute. It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} pbc box -shiftcenterrel {0.0 0.15 0.0} Distances are measured in units of box-length fractions, not Angstroms. Alternately if you have a solute whose atoms are all of type 1, then you can also try this to center the box around it: pbc wrap -sel type=1 -all -centersel type=2 -center com 4) You should check if your periodic boundary conditions are too small. To do that: select Graphics->Representations menu option click on the "Periodic" tab, and click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. 5) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.) moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/images/000077500000000000000000000000001505070741300302375ustar00rootroot00000000000000alkane50_t=0_straight.jpg000066400000000000000000001445771505070741300347110ustar00rootroot00000000000000moltemplate-2.22.4/examples/all_atom/force_field_OPLSAA/alkane_chain_single/imagesJFIFHHC      C  f  Xg"$`<&ɬ /k$Mȓ$ɉB6xɀ JKLz2ĎX0fh2G q?@yOI}"– bgIpD0G`P ǤV"lIM~!ei3gWl'AcO@*q'<$Sdei".El#8L&fP|JZLɉ-68J&\f=dj"yI5&׆3p@H̙:'$Di20H=&@ xJRI1L!>3DF$ԯdT_\el~uϫ ?4!,,bG*)dLq|9ZBtDMH=㒦=E% Õ2$8QaO@8*Ag9y2H1k̡k52fos~8ƈ,.9e @lSxs,=y%,+)!-%, 9L!ỏi9FNf l6YBD[@xƒR݃Kt(h"e$"':Oѓ,SENP553Sto9HxX'׆D:m :UBN9c)IR̙Ρ>$88i"&DX65lQVg xu\ۀ>d4gR*ELDTPGH͒x̑b͗FhÙd#G7I9is:DKx\R4obk=h)0:8dRs>GtT gСx$$80:ngHQd<鑙)SI-3rqII Z V@~.CS!KI0gBLI0Ft#:IL2Ĉ3f?dVFi0`*cOi>缙dL2Ḋ# `ϱ%X6fI)#L}?Gԁ:xI0'Γ2"~34^zg#M9W\֦-0XslMRzNT2؂鱺dXƚE?@&,Q~9GMju >6t Ȟx%9>Ƣ:8X h"d99?+ flS$`L |Rw*=`1/2&:|msF5ieK sD(4=d,O:H96I bu<0&:lrÛԇS9B~ɡΧr8u ˚!ɰNܦ.k""lXW$ƿÑ筣6.ߚ=0>d| PەŜv7Q-5Qհ$Y22@4Ź*`S쬇FQ8['6`"*9pJuLs`ŷ*֠bhotXJ,-@9i09` *SUԇI+!G5Dе#婬KCs!C@9i2rץ0$A.a.h5SbЛ@ܡ6oy9HkO=&\K3+I~HYrHY-7%7:BKD4I̓t@L/-`'3d>@*@d .(aTΌ2J󢧐0ɼKrN:JtΖ(L%gA9~h㠄߀.+&ҧ: QnFNYq-7?'' j\w-IgMgO[l$d| ,f͢fMVsDF?W)-879Wcm0F.6PJv߬m~"t DUR`m}I .ĔR qMLI:1e=#) ] hCǹy k\2~$kBN^Y -Q5)M(K 4 '`,@UGji]$ Hg `KzATs]y 2mB(sURpe3ǐF)q3-$5P\5-3Q$`$ 2=@ |axA|O@- 1$0#@pB[a2UJIE#Gz'jkd]l|G3 sqk&;(Cɣ^7Z]ٔ`^υhy#F*~W O 3,[h.r1i[Rަ\[=?fH0Al4Ms=*=IYwů061ˌ@dͅ}n?,r<}e ~ُ=>{DZTvGSE88C{ج Zirǧq3S ~ܣo@l7kF@Jɐ4C6Q>!u@l2xն0ω0L!V6ŬdXb^@:eGe Wmhs먇_=R5@U| s_c\Q6L ~uDxȲm~tv ! ?xEW'.8o-bh,<MGanUY#iV2Sa%G]dq;!8:Wfh4RUڤ  mXYLsRh:ZU U^KF@wĹBB,g4暌+m7`y96l)8 n[R-Xgs ZLk^+N3ap%<ڦ+dDZlw2RU}j$N {SEKg֖~kZwa vV]v5̜#5{\n?ᓋ׾{f6X:gb(m&sA RD"<l^Ľ^B`̚rwj;fUڳ`>/ruOr٦:;sl8 ׬ߵ}bx#n%"d#BYϧŎǴZ'nCvUi&ߠuܢM :>>=BWݿbuu򿲆@@7WdwreH7& ynBGl0%S,̊3Q^{=!-0 ̤USJ׫|~ß6]5ZWHVRgg5WNOTD0\-7g3;nBڿx'ktM-{rbT]i,-߂ƴa= mx"Zy\]KI*෾_1M^{`l~F5_{&MVmy[Nnc>g2Vʮ]! 8̍tro=Y<%`Qc~4ygJIB%Yj+!F ڎJ&58OXHUB [Z Vl-ED*=e~7S'{xxi'+KJO׍†]rf6NJ*k bbOx|OcuYIRիϝ__䶫;ktZF=\Ŷ_k!dK>kCpKrgk1M([E{Ȏ3:r.q\}Jbݍjf}[߿͌>׿i P Ms@]Z|cإuMe݂!]vC]Se?I-qxŦ)[ Իo 6! o7Zki_մÿ8A[;7vQB#T7vKy֡ ͸TBE7;6Ѕ)tfʛ]( 񶷬+`2+6ǝ#& 4s(mيFCl ռqFluno~(7.鍼~T9%F;4Z\A+X*:1;ghg\8h @YJMck052d3jI.win:Z#H1[(K+5;) _1@q@/! ʛ5c-rUAg>VG KEӥzU.1`괶64`AfdAT"t=]#8H ,NI"*ōFHc R3koTzoZa#~{τB5-keOlw*Zzʤ#ĜH6+myQ7㞁'ߢ3M!RiF+ӪkH~+ǎkX֙B.F?42],l:bZ/v!<-`4m$Dy!kr5;V1 ]k8l<'gW(:eM|&╦|ƈ"x1FLY*A2MbY8k۾xA{\Gځe:P;yѕ6c_-b^Tω%t ]Vu4CZwZ \@e}>{K`ҝxcIƞ5^7%l}\}*?ltMt+\>;#j 􇪕Qvh)RmN?{Z 6 beZ8"+Y܎ @>RҭT^z|bCbȞȣS^2a 9Xך^PSi뽌 \2\xb+z^1PګzIu #K7FQ'L\F4;%zP+>` lxPc,Gaǜ{v#6 Vqwf?asW_Ŭ=kQuz珫Mg3m] rU4ICMX2ْG,Xzwb!q*e[\6 V=IZߓ:k\:cFv+)O$Weq_ :G0p 'wU.>/]NLj,uԦe'k_k -"&œՇ)#k"y74o9],L&p1gM^IStj.쥿Ju]2;uѼ6XYb+XU,2>5$(ɳW%?Cdۖ 3tIa1UA_Â[tld8˄!AwsuĦCxr_^V#sw屩_>R skZt>kb A G]p Ƕ={ʆ}wJ~;0|uB#P9۪#zwaRbJUYkZvDje'ӸV`iD(DR~UHp5j\eĹ) Ll/9V*֣OЧ%hߧuOtwV@hQ5˧tf8*MQ($=jzez;-x> AeNr *CGnb>_ԯ~ΌIjUj-na&Zڟb湪Oev%Y)H$]ZY)5yxNW,?='L}@WFU$Ȭ})l^@5 Dt9Dx_ ;"鐕SvnjqWo.$ --kvb#jqͧڴ X/srXfjcZozF&2aX鲄r:+8ɛOŵXepij_V׺y^٬Y}]d9@'F^=!D F.m=XT4n>U6DdX} )Ք^ڧ0j7PL=0S6ov ǁO 5v;%sq >oЄ2sW4;RZd;VRذUo#bSiy^;uVt֞[rIW|-AAzU!gIWkfX'*.ղؼg[䖡X"] }trr$(J-CA`qv";&JڼWƑMc@VlqN{&^~EәfضE 0t#դ8.4Z.0<7@ND0 !`ڧR:<+f,(MͫMR'^ xFu?[["l֑.bΜ1Κ\X*ߥ:R멒xgԫVԆTښ!* z$UѪs`gJ'z٣\1 nA'bvFWKكN4\V?ٛ]qmDb}OcB_SMI~ti҄u_iؿ$xsl|1=[)[jo զi?3ޔj[*ړuY3!]` !LۃwuZ{ ѴL !1"AQa 2Bq#3Rb$CSr04cs%Ppt?J$f>SV+eUM=\ %C<?,P崵.>hᅥK n =kUrb\zqΡco7?+%M.\#קO?*h*(7:Re}}=%tp-,mdiKcp`<$"\peu1kŪ=rϗ(ZR5Ǒ|5~NVMck ,q*I!|I}h2ycYNWsf 4ThVYvXb,4^');i)Ufm#Wǐ5MOf;~3,Zlnc{@;epуdzfi2y/ UzoR|O^*ic̖Q+b=5)_l X#DHt rE8+8=Onsqjg]Mʫs~qk3N JV )`{?G)#ԇ3$3MrSj"6N"JɤWx)͌j W3v"F+!RE5QM6U; _ 9-v?>XzYI ciۉWs:X[eP|TR^8<9:%F-{pG[jvF(eX|;1C_?.Ԕ[E{uZ,ǷUјef+#~WL7Jg w[VE=E`k}WlU[!5ݯs]f?Kz"A+h0(m uk.ݭd_+qH7B%c$Nayi:+_H y.!yKMQEQoK~K0!TO3v/ a x~=Llр7Xv-jdf0 )qoWƪ}[ *eiH[wDq:dU20`og[stD[L-bb z`w:P3iA4P̤X$42zڂ;cvcrS%UW"e8E'~WFDZ˩TlqrfgzML$ 2drA],=6ab_ u? 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